data_dibromodimer
_audit_creation_date               2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '1(C54 H22 Br2 N4 O8)'
_chemical_formula_sum              'C54 H22 Br2 N4 O8'
_chemical_formula_weight           1014.57
_chemical_melting_point            ?
_chemical_oxdiff_formula           'c h n o br'


# start Validation Reply Form
_vrf_ATOM007_dibromodimer
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: All atoms were refined isotropically in view of the poor data/
parameter ratio.
;
_vrf_THETM01_dibromodimer
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffracted intensities dropped off more quickly than normal due
to the extensive disorder in the crystal.
;
_vrf_REFNR01_dibromodimer
;
PROBLEM: Ratio of reflections to parameters is < 8 for a
RESPONSE: This is caused by (1) the relatively low resolution limit and (2)
the complex disorder with 3 or 4 whole disordered copies of the molecule on
each site.
;
_vrf_PLAT084_dibromodimer
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.51 Report
RESPONSE: This is caused by (1) The isotropic ADP model (2) possible further 
unresolved disorder and (3) possibly imperfect modeling of the disordered
side chains/solvent.
;
_vrf_PLAT934_dibromodimer
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 26 Check
RESPONSE: The ShelXL reported analysis of variance has no (dI/sigI) >10
outliers so we are unsure why CheckCif is identifying all these outliers.
Possibly the .fab file produced by SQUEEZE is not accounted for.
;
_vrf_PLAT082_dibromodimer
;
PROBLEM: High R1 Value .................................. 0.17 Report
RESPONSE: This is caused by (1) The isotropic ADP model (2) possible further 
unresolved disorder and (3) possibly imperfect modeling of the disordered
side chains/solvent.
;
_vrf_PLAT088_dibromodimer
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.46 Note
RESPONSE: This is caused by (1) the relatively low resolution limit and (2)
the complex disorder with 3 or 4 whole disordered copies of the molecule on
each site.
;
# end Validation Reply Form


loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'




_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     15.4448(11)
_cell_length_b                     19.9037(13)
_cell_length_c                     26.3807(18)
_cell_angle_alpha                  86.411(5)
_cell_angle_beta                   82.181(6)
_cell_angle_gamma                  79.782(6)
_cell_volume                       7900.6(9)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      7942
_cell_measurement_temperature      100.00(10)
_cell_measurement_theta_max        43.5550
_cell_measurement_theta_min        3.5660
_shelx_estimated_absorpt_T_max     0.954
_shelx_estimated_absorpt_T_min     0.831
_exptl_absorpt_coefficient_mu      1.600
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.83410
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      0.853
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               2032
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0679
_diffrn_reflns_av_unetI/netI       0.0809
_diffrn_reflns_Laue_measured_fraction_full  0.985
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              41264
_diffrn_reflns_point_group_measured_fraction_full  0.985
_diffrn_reflns_point_group_measured_fraction_max  0.985
_diffrn_reflns_theta_full          44.929
_diffrn_reflns_theta_max           44.929
_diffrn_reflns_theta_min           3.381
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.00(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   8.0549
_diffrn_detector_type              EosS2
_diffrn_measured_fraction_theta_full  0.985
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  17.00   1.00    5.00    --    0.00 -57.00   0.00   84
  2  ω    -19.00  69.00   1.00    5.00    --    0.00  37.00 -30.00   88
  3  ω    -67.00  17.00   1.00    5.00    --    0.00 -57.00-180.00   84
  4  ω    -17.00  67.00   1.00    5.00    --    0.00  57.00   0.00   84
  5  ω     37.00 121.00   1.00   20.00    --   53.77  57.00-180.00   84
  6  ω     23.00 107.00   1.00   20.00    --   53.77-125.00-120.00   84
  7  ω    -14.00  71.00   1.00   20.00    --   53.77 -57.00-150.00   85
  8  ω    -14.00  81.00   1.00   20.00    --   53.77 -77.00  30.00   95
  9  ω     37.00 121.00   1.00   20.00    --   53.77  57.00 120.00   84
 10  ω    -14.00  71.00   1.00   20.00    --   53.77 -57.00-120.00   85
 11  ω      1.00  93.00   1.00   20.00    --   53.77 -99.00 150.00   92
 12  ω     23.00 107.00   1.00   20.00    --   53.77-125.00  30.00   84
 13  ω     37.00 121.00   1.00   20.00    --   53.77  57.00  60.00   84
 14  ω     24.00 125.00   1.00   20.00    --   53.77  19.00   0.00  101
 15  ω    -67.00  17.00   1.00    5.00    --    0.00 -57.00  60.00   84
 16  ω    -67.00  17.00   1.00    5.00    --    0.00 -57.00 -90.00   84
 17  ω    -17.00  67.00   1.00    5.00    --    0.00  57.00  90.00   84
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0752285000
_diffrn_orient_matrix_UB_12        0.0172621000
_diffrn_orient_matrix_UB_13        -0.0406253000
_diffrn_orient_matrix_UB_21        -0.0579251000
_diffrn_orient_matrix_UB_22        0.0686186000
_diffrn_orient_matrix_UB_23        -0.0129353000
_diffrn_orient_matrix_UB_31        0.0377746000
_diffrn_orient_matrix_UB_32        0.0344778000
_diffrn_orient_matrix_UB_33        0.0407707000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7287
_reflns_number_total               12531
_reflns_odcompleteness_completeness  98.52
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       44.88
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.030
_refine_diff_density_min           -0.814
_refine_diff_density_rms           0.106
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.846
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1940
_refine_ls_number_reflns           12531
_refine_ls_number_restraints       3167
_refine_ls_R_factor_all            0.2113
_refine_ls_R_factor_gt             0.1673
_refine_ls_restrained_S_all        1.707
_refine_ls_shift/su_max            0.006
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4804
_refine_ls_wR_factor_ref           0.5119
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3_1-H17B_1
 O3_2-H17B_2
 O3_3-H17B_3
 O3_4-H17B_4
 O3_5-H17B_5
 O3_6-H17B_6
 O3_7-H17B_7
 2.4 with sigma of 0.04
 O23_1-H37B_1
 O23_2-H37B_2
 O23_3-H37B_3
 O23_4-H37B_4
 O23_5-H37B_5
 O23_6-H37B_6
 O23_7-H37B_7
 2.4 with sigma of 0.04
 O43_1-H57B_1
 O43_2-H57B_2
 O43_3-H57B_3
 O43_4-H57B_4
 O43_5-H57B_5
 O43_6-H57B_6
 O43_7-H57B_7
 2.4 with sigma of 0.04
 O63_1-H77B_1
 O63_2-H77B_2
 O63_3-H77B_3
 O63_4-H77B_4
 O63_5-H77B_5
 O63_6-H77B_6
 O63_7-H77B_7
 2.4 with sigma of 0.04
 N1_1-C17_1
 N1_2-C17_2
 N1_3-C17_3
 N1_4-C17_4
 N1_5-C17_5
 N1_6-C17_6
 N1_7-C17_7
 1.5 with sigma of 0.005
 N21_1-C37_1
 N21_2-C37_2
 N21_3-C37_3
 N21_4-C37_4
 N21_5-C37_5
 N21_6-C37_6
 N21_7-C37_7
 1.5 with sigma of 0.005
 N41_1-C57_1
 N41_2-C57_2
 N41_3-C57_3
 N41_4-C57_4
 N41_5-C57_5
 N41_6-C57_6
 N41_7-C57_7
 1.5 with sigma of 0.005
 N61_1-C77_1
 N61_2-C77_2
 N61_3-C77_3
 N61_4-C77_4
 N61_5-C77_5
 N61_6-C77_6
 N61_7-C77_7
 1.5 with sigma of 0.005
 C2_1-C17_1
 C2_2-C17_2
 C2_3-C17_3
 C2_4-C17_4
 C2_5-C17_5
 C2_6-C17_6
 C2_7-C17_7
 2.45 with sigma of 0.01
 C14_1-C17_1
 C14_2-C17_2
 C14_3-C17_3
 C14_4-C17_4
 C14_5-C17_5
 C14_6-C17_6
 C14_7-C17_7
 2.45 with sigma of 0.01
 C22_1-C37_1
 C22_2-C37_2
 C22_3-C37_3
 C22_4-C37_4
 C22_5-C37_5
 C22_6-C37_6
 C22_7-C37_7
 2.45 with sigma of 0.01
 C34_1-C37_1
 C34_2-C37_2
 C34_3-C37_3
 C34_4-C37_4
 C34_5-C37_5
 C34_6-C37_6
 C34_7-C37_7
 2.45 with sigma of 0.01
 C42_1-C57_1
 C42_2-C57_2
 C42_3-C57_3
 C42_4-C57_4
 C42_5-C57_5
 C42_6-C57_6
 C42_7-C57_7
 2.45 with sigma of 0.01
 C54_1-C57_1
 C54_2-C57_2
 C54_3-C57_3
 C54_4-C57_4
 C54_5-C57_5
 C54_6-C57_6
 C54_7-C57_7
 2.45 with sigma of 0.01
 C62_1-C77_1
 C62_2-C77_2
 C62_3-C77_3
 C62_4-C77_4
 C62_5-C77_5
 C62_6-C77_6
 C62_7-C77_7
 2.45 with sigma of 0.01
 C74_1-C77_1
 C74_2-C77_2
 C74_3-C77_3
 C74_4-C77_4
 C74_5-C77_5
 C74_6-C77_6
 C74_7-C77_7
 2.45 with sigma of 0.01
 C5_1-Br16_1
 C5_2-Br16_2
 C5_3-Br16_3
 C5_4-Br16_4
 C5_5-Br16_5
 C5_6-Br16_6
 C5_7-Br16_7
 2.81 with sigma of 0.01
 C7_1-Br16_1
 C7_2-Br16_2
 C7_3-Br16_3
 C7_4-Br16_4
 C7_5-Br16_5
 C7_6-Br16_6
 C7_7-Br16_7
 3.02 with sigma of 0.01
 C45_1-Br56_1
 C45_2-Br56_2
 C45_3-Br56_3
 C45_4-Br56_4
 C45_5-Br56_5
 C45_6-Br56_6
 C45_7-Br56_7
 2.8 with sigma of 0.01
 C47_1-Br56_1
 C47_2-Br56_2
 C47_3-Br56_3
 C47_4-Br56_4
 C47_5-Br56_5
 C47_6-Br56_6
 C47_7-Br56_7
 3.03 with sigma of 0.01
 Br16_1-H26_1
 Br16_2-H26_2
 Br16_3-H26_3
 Br16_4-H26_4
 Br16_5-H26_5
 Br16_6-H26_6
 Br16_7-H26_7
 2.56 with sigma of 0.01
 Br56_1-H66_1
 Br56_2-H66_2
 Br56_3-H66_3
 Br56_4-H66_4
 Br56_5-H66_5
 Br56_6-H66_6
 Br56_7-H66_7
 2.53 with sigma of 0.01
 N1_1-C2_1
 N1_2-C2_2
 N1_3-C2_3
 N1_4-C2_4
 N1_5-C2_5
 N1_6-C2_6
 N1_7-C2_7
 1.39 with sigma of 0.005
 N1_1-O3_1
 N1_2-O3_2
 N1_3-O3_3
 N1_4-O3_4
 N1_5-O3_5
 N1_6-O3_6
 N1_7-O3_7
 2.28 with sigma of 0.01
 N1_1-C4_1
 N1_2-C4_2
 N1_3-C4_3
 N1_4-C4_4
 N1_5-C4_5
 N1_6-C4_6
 N1_7-C4_7
 2.43 with sigma of 0.01
 N1_1-C12_1
 N1_2-C12_2
 N1_3-C12_3
 N1_4-C12_4
 N1_5-C12_5
 N1_6-C12_6
 N1_7-C12_7
 2.43 with sigma of 0.01
 N1_1-C14_1
 N1_2-C14_2
 N1_3-C14_3
 N1_4-C14_4
 N1_5-C14_5
 N1_6-C14_6
 N1_7-C14_7
 1.39 with sigma of 0.005
 N1_1-O15_1
 N1_2-O15_2
 N1_3-O15_3
 N1_4-O15_4
 N1_5-O15_5
 N1_6-O15_6
 N1_7-O15_7
 2.28 with sigma of 0.01
 C2_1-O3_1
 C2_2-O3_2
 C2_3-O3_3
 C2_4-O3_4
 C2_5-O3_5
 C2_6-O3_6
 C2_7-O3_7
 1.22 with sigma of 0.005
 C2_1-C4_1
 C2_2-C4_2
 C2_3-C4_3
 C2_4-C4_4
 C2_5-C4_5
 C2_6-C4_6
 C2_7-C4_7
 1.49 with sigma of 0.005
 C2_1-C5_1
 C2_2-C5_2
 C2_3-C5_3
 C2_4-C5_4
 C2_5-C5_5
 C2_6-C5_6
 C2_7-C5_7
 2.47 with sigma of 0.01
 C2_1-C13_1
 C2_2-C13_2
 C2_3-C13_3
 C2_4-C13_4
 C2_5-C13_5
 C2_6-C13_6
 C2_7-C13_7
 2.52 with sigma of 0.01
 C2_1-C14_1
 C2_2-C14_2
 C2_3-C14_3
 C2_4-C14_4
 C2_5-C14_5
 C2_6-C14_6
 C2_7-C14_7
 2.5 with sigma of 0.01
 O3_1-C4_1
 O3_2-C4_2
 O3_3-C4_3
 O3_4-C4_4
 O3_5-C4_5
 O3_6-C4_6
 O3_7-C4_7
 2.39 with sigma of 0.01
 C4_1-C5_1
 C4_2-C5_2
 C4_3-C5_3
 C4_4-C5_4
 C4_5-C5_5
 C4_6-C5_6
 C4_7-C5_7
 1.38 with sigma of 0.005
 C4_1-C6_1
 C4_2-C6_2
 C4_3-C6_3
 C4_4-C6_4
 C4_5-C6_5
 C4_6-C6_6
 C4_7-C6_7
 2.41 with sigma of 0.01
 C4_1-C8_1
 C4_2-C8_2
 C4_3-C8_3
 C4_4-C8_4
 C4_5-C8_5
 C4_6-C8_6
 C4_7-C8_7
 2.45 with sigma of 0.01
 C4_1-C12_1
 C4_2-C12_2
 C4_3-C12_3
 C4_4-C12_4
 C4_5-C12_5
 C4_6-C12_6
 C4_7-C12_7
 2.46 with sigma of 0.01
 C4_1-C13_1
 C4_2-C13_2
 C4_3-C13_3
 C4_4-C13_4
 C4_5-C13_5
 C4_6-C13_6
 C4_7-C13_7
 1.41 with sigma of 0.005
 C5_1-C6_1
 C5_2-C6_2
 C5_3-C6_3
 C5_4-C6_4
 C5_5-C6_5
 C5_6-C6_6
 C5_7-C6_7
 1.4 with sigma of 0.005
 C5_1-C7_1
 C5_2-C7_2
 C5_3-C7_3
 C5_4-C7_4
 C5_5-C7_5
 C5_6-C7_6
 C5_7-C7_7
 2.47 with sigma of 0.01
 C5_1-C13_1
 C5_2-C13_2
 C5_3-C13_3
 C5_4-C13_4
 C5_5-C13_5
 C5_6-C13_6
 C5_7-C13_7
 2.41 with sigma of 0.01
 C6_1-C7_1
 C6_2-C7_2
 C6_3-C7_3
 C6_4-C7_4
 C6_5-C7_5
 C6_6-C7_6
 C6_7-C7_7
 1.41 with sigma of 0.005
 C6_1-C8_1
 C6_2-C8_2
 C6_3-C8_3
 C6_4-C8_4
 C6_5-C8_5
 C6_6-C8_6
 C6_7-C8_7
 2.42 with sigma of 0.01
 C6_1-Br16_1
 C6_2-Br16_2
 C6_3-Br16_3
 C6_4-Br16_4
 C6_5-Br16_5
 C6_6-Br16_6
 C6_7-Br16_7
 1.97 with sigma of 0.01
 C6_1-C27_1
 C6_2-C27_2
 C6_3-C27_3
 C6_4-C27_4
 C6_5-C27_5
 C6_6-C27_6
 C6_7-C27_7
 2.58 with sigma of 0.01
 C7_1-C8_1
 C7_2-C8_2
 C7_3-C8_3
 C7_4-C8_4
 C7_5-C8_5
 C7_6-C8_6
 C7_7-C8_7
 1.44 with sigma of 0.005
 C7_1-C9_1
 C7_2-C9_2
 C7_3-C9_3
 C7_4-C9_4
 C7_5-C9_5
 C7_6-C9_6
 C7_7-C9_7
 2.51 with sigma of 0.01
 C7_1-C13_1
 C7_2-C13_2
 C7_3-C13_3
 C7_4-C13_4
 C7_5-C13_5
 C7_6-C13_6
 C7_7-C13_7
 2.49 with sigma of 0.01
 C7_1-C26_1
 C7_2-C26_2
 C7_3-C26_3
 C7_4-C26_4
 C7_5-C26_5
 C7_6-C26_6
 C7_7-C26_7
 2.53 with sigma of 0.01
 C7_1-C27_1
 C7_2-C27_2
 C7_3-C27_3
 C7_4-C27_4
 C7_5-C27_5
 C7_6-C27_6
 C7_7-C27_7
 1.47 with sigma of 0.005
 C7_1-C28_1
 C7_2-C28_2
 C7_3-C28_3
 C7_4-C28_4
 C7_5-C28_5
 C7_6-C28_6
 C7_7-C28_7
 2.5 with sigma of 0.01
 C8_1-C9_1
 C8_2-C9_2
 C8_3-C9_3
 C8_4-C9_4
 C8_5-C9_5
 C8_6-C9_6
 C8_7-C9_7
 1.44 with sigma of 0.005
 C8_1-C10_1
 C8_2-C10_2
 C8_3-C10_3
 C8_4-C10_4
 C8_5-C10_5
 C8_6-C10_6
 C8_7-C10_7
 2.49 with sigma of 0.01
 C8_1-C12_1
 C8_2-C12_2
 C8_3-C12_3
 C8_4-C12_4
 C8_5-C12_5
 C8_6-C12_6
 C8_7-C12_7
 2.47 with sigma of 0.01
 C8_1-C13_1
 C8_2-C13_2
 C8_3-C13_3
 C8_4-C13_4
 C8_5-C13_5
 C8_6-C13_6
 C8_7-C13_7
 1.42 with sigma of 0.005
 C8_1-C27_1
 C8_2-C27_2
 C8_3-C27_3
 C8_4-C27_4
 C8_5-C27_5
 C8_6-C27_6
 C8_7-C27_7
 2.49 with sigma of 0.01
 C8_1-C29_1
 C8_2-C29_2
 C8_3-C29_3
 C8_4-C29_4
 C8_5-C29_5
 C8_6-C29_6
 C8_7-C29_7
 2.48 with sigma of 0.01
 C9_1-C10_1
 C9_2-C10_2
 C9_3-C10_3
 C9_4-C10_4
 C9_5-C10_5
 C9_6-C10_6
 C9_7-C10_7
 1.42 with sigma of 0.005
 C9_1-C11_1
 C9_2-C11_2
 C9_3-C11_3
 C9_4-C11_4
 C9_5-C11_5
 C9_6-C11_6
 C9_7-C11_7
 2.44 with sigma of 0.01
 C9_1-C13_1
 C9_2-C13_2
 C9_3-C13_3
 C9_4-C13_4
 C9_5-C13_5
 C9_6-C13_6
 C9_7-C13_7
 2.46 with sigma of 0.01
 C9_1-C28_1
 C9_2-C28_2
 C9_3-C28_3
 C9_4-C28_4
 C9_5-C28_5
 C9_6-C28_6
 C9_7-C28_7
 2.46 with sigma of 0.01
 C9_1-C29_1
 C9_2-C29_2
 C9_3-C29_3
 C9_4-C29_4
 C9_5-C29_5
 C9_6-C29_6
 C9_7-C29_7
 1.43 with sigma of 0.005
 C9_1-C30_1
 C9_2-C30_2
 C9_3-C30_3
 C9_4-C30_4
 C9_5-C30_5
 C9_6-C30_6
 C9_7-C30_7
 2.47 with sigma of 0.01
 C9_1-C76_1
 C9_2-C76_2
 C9_3-C76_3
 C9_4-C76_4
 C9_5-C76_5
 C9_6-C76_6
 C9_7-C76_7
 2.49 with sigma of 0.01
 C10_1-C11_1
 C10_2-C11_2
 C10_3-C11_3
 C10_4-C11_4
 C10_5-C11_5
 C10_6-C11_6
 C10_7-C11_7
 1.42 with sigma of 0.005
 C10_1-C12_1
 C10_2-C12_2
 C10_3-C12_3
 C10_4-C12_4
 C10_5-C12_5
 C10_6-C12_6
 C10_7-C12_7
 2.44 with sigma of 0.01
 C10_1-C29_1
 C10_2-C29_2
 C10_3-C29_3
 C10_4-C29_4
 C10_5-C29_5
 C10_6-C29_6
 C10_7-C29_7
 2.46 with sigma of 0.01
 C10_1-C36_1
 C10_2-C36_2
 C10_3-C36_3
 C10_4-C36_4
 C10_5-C36_5
 C10_6-C36_6
 C10_7-C36_7
 2.46 with sigma of 0.01
 C10_1-C70_1
 C10_2-C70_2
 C10_3-C70_3
 C10_4-C70_4
 C10_5-C70_5
 C10_6-C70_6
 C10_7-C70_7
 2.55 with sigma of 0.01
 C10_1-C76_1
 C10_2-C76_2
 C10_3-C76_3
 C10_4-C76_4
 C10_5-C76_5
 C10_6-C76_6
 C10_7-C76_7
 1.45 with sigma of 0.005
 C11_1-C12_1
 C11_2-C12_2
 C11_3-C12_3
 C11_4-C12_4
 C11_5-C12_5
 C11_6-C12_6
 C11_7-C12_7
 1.37 with sigma of 0.005
 C11_1-C13_1
 C11_2-C13_2
 C11_3-C13_3
 C11_4-C13_4
 C11_5-C13_5
 C11_6-C13_6
 C11_7-C13_7
 2.43 with sigma of 0.01
 C11_1-C14_1
 C11_2-C14_2
 C11_3-C14_3
 C11_4-C14_4
 C11_5-C14_5
 C11_6-C14_6
 C11_7-C14_7
 2.46 with sigma of 0.01
 C11_1-C76_1
 C11_2-C76_2
 C11_3-C76_3
 C11_4-C76_4
 C11_5-C76_5
 C11_6-C76_6
 C11_7-C76_7
 2.51 with sigma of 0.01
 C12_1-C13_1
 C12_2-C13_2
 C12_3-C13_3
 C12_4-C13_4
 C12_5-C13_5
 C12_6-C13_6
 C12_7-C13_7
 1.42 with sigma of 0.005
 C12_1-C14_1
 C12_2-C14_2
 C12_3-C14_3
 C12_4-C14_4
 C12_5-C14_5
 C12_6-C14_6
 C12_7-C14_7
 1.49 with sigma of 0.005
 C12_1-O15_1
 C12_2-O15_2
 C12_3-O15_3
 C12_4-O15_4
 C12_5-O15_5
 C12_6-O15_6
 C12_7-O15_7
 2.39 with sigma of 0.01
 C13_1-C14_1
 C13_2-C14_2
 C13_3-C14_3
 C13_4-C14_4
 C13_5-C14_5
 C13_6-C14_6
 C13_7-C14_7
 2.53 with sigma of 0.01
 C14_1-O15_1
 C14_2-O15_2
 C14_3-O15_3
 C14_4-O15_4
 C14_5-O15_5
 C14_6-O15_6
 C14_7-O15_7
 1.22 with sigma of 0.005
 N21_1-C22_1
 N21_2-C22_2
 N21_3-C22_3
 N21_4-C22_4
 N21_5-C22_5
 N21_6-C22_6
 N21_7-C22_7
 1.39 with sigma of 0.005
 N21_1-O23_1
 N21_2-O23_2
 N21_3-O23_3
 N21_4-O23_4
 N21_5-O23_5
 N21_6-O23_6
 N21_7-O23_7
 2.28 with sigma of 0.01
 N21_1-C24_1
 N21_2-C24_2
 N21_3-C24_3
 N21_4-C24_4
 N21_5-C24_5
 N21_6-C24_6
 N21_7-C24_7
 2.43 with sigma of 0.01
 N21_1-C32_1
 N21_2-C32_2
 N21_3-C32_3
 N21_4-C32_4
 N21_5-C32_5
 N21_6-C32_6
 N21_7-C32_7
 2.43 with sigma of 0.01
 N21_1-C34_1
 N21_2-C34_2
 N21_3-C34_3
 N21_4-C34_4
 N21_5-C34_5
 N21_6-C34_6
 N21_7-C34_7
 1.39 with sigma of 0.005
 N21_1-O35_1
 N21_2-O35_2
 N21_3-O35_3
 N21_4-O35_4
 N21_5-O35_5
 N21_6-O35_6
 N21_7-O35_7
 2.28 with sigma of 0.01
 C22_1-O23_1
 C22_2-O23_2
 C22_3-O23_3
 C22_4-O23_4
 C22_5-O23_5
 C22_6-O23_6
 C22_7-O23_7
 1.22 with sigma of 0.005
 C22_1-C24_1
 C22_2-C24_2
 C22_3-C24_3
 C22_4-C24_4
 C22_5-C24_5
 C22_6-C24_6
 C22_7-C24_7
 1.49 with sigma of 0.005
 C22_1-C25_1
 C22_2-C25_2
 C22_3-C25_3
 C22_4-C25_4
 C22_5-C25_5
 C22_6-C25_6
 C22_7-C25_7
 2.48 with sigma of 0.01
 C22_1-C33_1
 C22_2-C33_2
 C22_3-C33_3
 C22_4-C33_4
 C22_5-C33_5
 C22_6-C33_6
 C22_7-C33_7
 2.52 with sigma of 0.01
 C22_1-C34_1
 C22_2-C34_2
 C22_3-C34_3
 C22_4-C34_4
 C22_5-C34_5
 C22_6-C34_6
 C22_7-C34_7
 2.51 with sigma of 0.01
 O23_1-C24_1
 O23_2-C24_2
 O23_3-C24_3
 O23_4-C24_4
 O23_5-C24_5
 O23_6-C24_6
 O23_7-C24_7
 2.39 with sigma of 0.01
 C24_1-C25_1
 C24_2-C25_2
 C24_3-C25_3
 C24_4-C25_4
 C24_5-C25_5
 C24_6-C25_6
 C24_7-C25_7
 1.39 with sigma of 0.005
 C24_1-C26_1
 C24_2-C26_2
 C24_3-C26_3
 C24_4-C26_4
 C24_5-C26_5
 C24_6-C26_6
 C24_7-C26_7
 2.42 with sigma of 0.01
 C24_1-C28_1
 C24_2-C28_2
 C24_3-C28_3
 C24_4-C28_4
 C24_5-C28_5
 C24_6-C28_6
 C24_7-C28_7
 2.46 with sigma of 0.01
 C24_1-C32_1
 C24_2-C32_2
 C24_3-C32_3
 C24_4-C32_4
 C24_5-C32_5
 C24_6-C32_6
 C24_7-C32_7
 2.46 with sigma of 0.01
 C24_1-C33_1
 C24_2-C33_2
 C24_3-C33_3
 C24_4-C33_4
 C24_5-C33_5
 C24_6-C33_6
 C24_7-C33_7
 1.41 with sigma of 0.005
 C25_1-C26_1
 C25_2-C26_2
 C25_3-C26_3
 C25_4-C26_4
 C25_5-C26_5
 C25_6-C26_6
 C25_7-C26_7
 1.4 with sigma of 0.005
 C25_1-C27_1
 C25_2-C27_2
 C25_3-C27_3
 C25_4-C27_4
 C25_5-C27_5
 C25_6-C27_6
 C25_7-C27_7
 2.45 with sigma of 0.01
 C25_1-C33_1
 C25_2-C33_2
 C25_3-C33_3
 C25_4-C33_4
 C25_5-C33_5
 C25_6-C33_6
 C25_7-C33_7
 2.42 with sigma of 0.01
 C26_1-C27_1
 C26_2-C27_2
 C26_3-C27_3
 C26_4-C27_4
 C26_5-C27_5
 C26_6-C27_6
 C26_7-C27_7
 1.4 with sigma of 0.005
 C26_1-C28_1
 C26_2-C28_2
 C26_3-C28_3
 C26_4-C28_4
 C26_5-C28_5
 C26_6-C28_6
 C26_7-C28_7
 2.42 with sigma of 0.01
 C27_1-C28_1
 C27_2-C28_2
 C27_3-C28_3
 C27_4-C28_4
 C27_5-C28_5
 C27_6-C28_6
 C27_7-C28_7
 1.43 with sigma of 0.005
 C27_1-C29_1
 C27_2-C29_2
 C27_3-C29_3
 C27_4-C29_4
 C27_5-C29_5
 C27_6-C29_6
 C27_7-C29_7
 2.49 with sigma of 0.01
 C27_1-C33_1
 C27_2-C33_2
 C27_3-C33_3
 C27_4-C33_4
 C27_5-C33_5
 C27_6-C33_6
 C27_7-C33_7
 2.47 with sigma of 0.01
 C28_1-C29_1
 C28_2-C29_2
 C28_3-C29_3
 C28_4-C29_4
 C28_5-C29_5
 C28_6-C29_6
 C28_7-C29_7
 1.43 with sigma of 0.005
 C28_1-C30_1
 C28_2-C30_2
 C28_3-C30_3
 C28_4-C30_4
 C28_5-C30_5
 C28_6-C30_6
 C28_7-C30_7
 2.48 with sigma of 0.01
 C28_1-C32_1
 C28_2-C32_2
 C28_3-C32_3
 C28_4-C32_4
 C28_5-C32_5
 C28_6-C32_6
 C28_7-C32_7
 2.46 with sigma of 0.01
 C28_1-C33_1
 C28_2-C33_2
 C28_3-C33_3
 C28_4-C33_4
 C28_5-C33_5
 C28_6-C33_6
 C28_7-C33_7
 1.42 with sigma of 0.005
 C29_1-C30_1
 C29_2-C30_2
 C29_3-C30_3
 C29_4-C30_4
 C29_5-C30_5
 C29_6-C30_6
 C29_7-C30_7
 1.42 with sigma of 0.005
 C29_1-C31_1
 C29_2-C31_2
 C29_3-C31_3
 C29_4-C31_4
 C29_5-C31_5
 C29_6-C31_6
 C29_7-C31_7
 2.44 with sigma of 0.01
 C29_1-C33_1
 C29_2-C33_2
 C29_3-C33_3
 C29_4-C33_4
 C29_5-C33_5
 C29_6-C33_6
 C29_7-C33_7
 2.46 with sigma of 0.01
 C29_1-C36_1
 C29_2-C36_2
 C29_3-C36_3
 C29_4-C36_4
 C29_5-C36_5
 C29_6-C36_6
 C29_7-C36_7
 2.48 with sigma of 0.01
 C30_1-C31_1
 C30_2-C31_2
 C30_3-C31_3
 C30_4-C31_4
 C30_5-C31_5
 C30_6-C31_6
 C30_7-C31_7
 1.42 with sigma of 0.005
 C30_1-C32_1
 C30_2-C32_2
 C30_3-C32_3
 C30_4-C32_4
 C30_5-C32_5
 C30_6-C32_6
 C30_7-C32_7
 2.44 with sigma of 0.01
 C30_1-C36_1
 C30_2-C36_2
 C30_3-C36_3
 C30_4-C36_4
 C30_5-C36_5
 C30_6-C36_6
 C30_7-C36_7
 1.45 with sigma of 0.005
 C30_1-C50_1
 C30_2-C50_2
 C30_3-C50_3
 C30_4-C50_4
 C30_5-C50_5
 C30_6-C50_6
 C30_7-C50_7
 2.55 with sigma of 0.01
 C30_1-C76_1
 C30_2-C76_2
 C30_3-C76_3
 C30_4-C76_4
 C30_5-C76_5
 C30_6-C76_6
 C30_7-C76_7
 2.45 with sigma of 0.01
 C31_1-C32_1
 C31_2-C32_2
 C31_3-C32_3
 C31_4-C32_4
 C31_5-C32_5
 C31_6-C32_6
 C31_7-C32_7
 1.37 with sigma of 0.005
 C31_1-C33_1
 C31_2-C33_2
 C31_3-C33_3
 C31_4-C33_4
 C31_5-C33_5
 C31_6-C33_6
 C31_7-C33_7
 2.43 with sigma of 0.01
 C31_1-C34_1
 C31_2-C34_2
 C31_3-C34_3
 C31_4-C34_4
 C31_5-C34_5
 C31_6-C34_6
 C31_7-C34_7
 2.46 with sigma of 0.01
 C31_1-C36_1
 C31_2-C36_2
 C31_3-C36_3
 C31_4-C36_4
 C31_5-C36_5
 C31_6-C36_6
 C31_7-C36_7
 2.51 with sigma of 0.01
 C32_1-C33_1
 C32_2-C33_2
 C32_3-C33_3
 C32_4-C33_4
 C32_5-C33_5
 C32_6-C33_6
 C32_7-C33_7
 1.43 with sigma of 0.005
 C32_1-C34_1
 C32_2-C34_2
 C32_3-C34_3
 C32_4-C34_4
 C32_5-C34_5
 C32_6-C34_6
 C32_7-C34_7
 1.49 with sigma of 0.005
 C32_1-O35_1
 C32_2-O35_2
 C32_3-O35_3
 C32_4-O35_4
 C32_5-O35_5
 C32_6-O35_6
 C32_7-O35_7
 2.39 with sigma of 0.01
 C33_1-C34_1
 C33_2-C34_2
 C33_3-C34_3
 C33_4-C34_4
 C33_5-C34_5
 C33_6-C34_6
 C33_7-C34_7
 2.53 with sigma of 0.01
 C34_1-O35_1
 C34_2-O35_2
 C34_3-O35_3
 C34_4-O35_4
 C34_5-O35_5
 C34_6-O35_6
 C34_7-O35_7
 1.22 with sigma of 0.005
 C36_1-C49_1
 C36_2-C49_2
 C36_3-C49_3
 C36_4-C49_4
 C36_5-C49_5
 C36_6-C49_6
 C36_7-C49_7
 2.49 with sigma of 0.01
 C36_1-C50_1
 C36_2-C50_2
 C36_3-C50_3
 C36_4-C50_4
 C36_5-C50_5
 C36_6-C50_6
 C36_7-C50_7
 1.45 with sigma of 0.005
 C36_1-C51_1
 C36_2-C51_2
 C36_3-C51_3
 C36_4-C51_4
 C36_5-C51_5
 C36_6-C51_6
 C36_7-C51_7
 2.5 with sigma of 0.01
 C36_1-C70_1
 C36_2-C70_2
 C36_3-C70_3
 C36_4-C70_4
 C36_5-C70_5
 C36_6-C70_6
 C36_7-C70_7
 2.45 with sigma of 0.01
 C36_1-C76_1
 C36_2-C76_2
 C36_3-C76_3
 C36_4-C76_4
 C36_5-C76_5
 C36_6-C76_6
 C36_7-C76_7
 1.41 with sigma of 0.005
 N41_1-C42_1
 N41_2-C42_2
 N41_3-C42_3
 N41_4-C42_4
 N41_5-C42_5
 N41_6-C42_6
 N41_7-C42_7
 1.39 with sigma of 0.005
 N41_1-O43_1
 N41_2-O43_2
 N41_3-O43_3
 N41_4-O43_4
 N41_5-O43_5
 N41_6-O43_6
 N41_7-O43_7
 2.28 with sigma of 0.01
 N41_1-C44_1
 N41_2-C44_2
 N41_3-C44_3
 N41_4-C44_4
 N41_5-C44_5
 N41_6-C44_6
 N41_7-C44_7
 2.43 with sigma of 0.01
 N41_1-C52_1
 N41_2-C52_2
 N41_3-C52_3
 N41_4-C52_4
 N41_5-C52_5
 N41_6-C52_6
 N41_7-C52_7
 2.43 with sigma of 0.01
 N41_1-C54_1
 N41_2-C54_2
 N41_3-C54_3
 N41_4-C54_4
 N41_5-C54_5
 N41_6-C54_6
 N41_7-C54_7
 1.39 with sigma of 0.005
 N41_1-O55_1
 N41_2-O55_2
 N41_3-O55_3
 N41_4-O55_4
 N41_5-O55_5
 N41_6-O55_6
 N41_7-O55_7
 2.28 with sigma of 0.01
 C42_1-O43_1
 C42_2-O43_2
 C42_3-O43_3
 C42_4-O43_4
 C42_5-O43_5
 C42_6-O43_6
 C42_7-O43_7
 1.22 with sigma of 0.005
 C42_1-C44_1
 C42_2-C44_2
 C42_3-C44_3
 C42_4-C44_4
 C42_5-C44_5
 C42_6-C44_6
 C42_7-C44_7
 1.48 with sigma of 0.005
 C42_1-C45_1
 C42_2-C45_2
 C42_3-C45_3
 C42_4-C45_4
 C42_5-C45_5
 C42_6-C45_6
 C42_7-C45_7
 2.47 with sigma of 0.01
 C42_1-C53_1
 C42_2-C53_2
 C42_3-C53_3
 C42_4-C53_4
 C42_5-C53_5
 C42_6-C53_6
 C42_7-C53_7
 2.52 with sigma of 0.01
 C42_1-C54_1
 C42_2-C54_2
 C42_3-C54_3
 C42_4-C54_4
 C42_5-C54_5
 C42_6-C54_6
 C42_7-C54_7
 2.5 with sigma of 0.01
 O43_1-C44_1
 O43_2-C44_2
 O43_3-C44_3
 O43_4-C44_4
 O43_5-C44_5
 O43_6-C44_6
 O43_7-C44_7
 2.39 with sigma of 0.01
 C44_1-C45_1
 C44_2-C45_2
 C44_3-C45_3
 C44_4-C45_4
 C44_5-C45_5
 C44_6-C45_6
 C44_7-C45_7
 1.38 with sigma of 0.005
 C44_1-C46_1
 C44_2-C46_2
 C44_3-C46_3
 C44_4-C46_4
 C44_5-C46_5
 C44_6-C46_6
 C44_7-C46_7
 2.41 with sigma of 0.01
 C44_1-C48_1
 C44_2-C48_2
 C44_3-C48_3
 C44_4-C48_4
 C44_5-C48_5
 C44_6-C48_6
 C44_7-C48_7
 2.45 with sigma of 0.01
 C44_1-C52_1
 C44_2-C52_2
 C44_3-C52_3
 C44_4-C52_4
 C44_5-C52_5
 C44_6-C52_6
 C44_7-C52_7
 2.45 with sigma of 0.01
 C44_1-C53_1
 C44_2-C53_2
 C44_3-C53_3
 C44_4-C53_4
 C44_5-C53_5
 C44_6-C53_6
 C44_7-C53_7
 1.41 with sigma of 0.005
 C45_1-C46_1
 C45_2-C46_2
 C45_3-C46_3
 C45_4-C46_4
 C45_5-C46_5
 C45_6-C46_6
 C45_7-C46_7
 1.39 with sigma of 0.005
 C45_1-C47_1
 C45_2-C47_2
 C45_3-C47_3
 C45_4-C47_4
 C45_5-C47_5
 C45_6-C47_6
 C45_7-C47_7
 2.47 with sigma of 0.01
 C45_1-C53_1
 C45_2-C53_2
 C45_3-C53_3
 C45_4-C53_4
 C45_5-C53_5
 C45_6-C53_6
 C45_7-C53_7
 2.41 with sigma of 0.01
 C46_1-C47_1
 C46_2-C47_2
 C46_3-C47_3
 C46_4-C47_4
 C46_5-C47_5
 C46_6-C47_6
 C46_7-C47_7
 1.41 with sigma of 0.005
 C46_1-C48_1
 C46_2-C48_2
 C46_3-C48_3
 C46_4-C48_4
 C46_5-C48_5
 C46_6-C48_6
 C46_7-C48_7
 2.42 with sigma of 0.01
 C46_1-Br56_1
 C46_2-Br56_2
 C46_3-Br56_3
 C46_4-Br56_4
 C46_5-Br56_5
 C46_6-Br56_6
 C46_7-Br56_7
 1.98 with sigma of 0.01
 C46_1-C67_1
 C46_2-C67_2
 C46_3-C67_3
 C46_4-C67_4
 C46_5-C67_5
 C46_6-C67_6
 C46_7-C67_7
 2.58 with sigma of 0.01
 C47_1-C48_1
 C47_2-C48_2
 C47_3-C48_3
 C47_4-C48_4
 C47_5-C48_5
 C47_6-C48_6
 C47_7-C48_7
 1.44 with sigma of 0.005
 C47_1-C49_1
 C47_2-C49_2
 C47_3-C49_3
 C47_4-C49_4
 C47_5-C49_5
 C47_6-C49_6
 C47_7-C49_7
 2.51 with sigma of 0.01
 C47_1-C53_1
 C47_2-C53_2
 C47_3-C53_3
 C47_4-C53_4
 C47_5-C53_5
 C47_6-C53_6
 C47_7-C53_7
 2.49 with sigma of 0.01
 C47_1-C66_1
 C47_2-C66_2
 C47_3-C66_3
 C47_4-C66_4
 C47_5-C66_5
 C47_6-C66_6
 C47_7-C66_7
 2.53 with sigma of 0.01
 C47_1-C67_1
 C47_2-C67_2
 C47_3-C67_3
 C47_4-C67_4
 C47_5-C67_5
 C47_6-C67_6
 C47_7-C67_7
 1.47 with sigma of 0.005
 C47_1-C68_1
 C47_2-C68_2
 C47_3-C68_3
 C47_4-C68_4
 C47_5-C68_5
 C47_6-C68_6
 C47_7-C68_7
 2.51 with sigma of 0.01
 C48_1-C49_1
 C48_2-C49_2
 C48_3-C49_3
 C48_4-C49_4
 C48_5-C49_5
 C48_6-C49_6
 C48_7-C49_7
 1.44 with sigma of 0.005
 C48_1-C50_1
 C48_2-C50_2
 C48_3-C50_3
 C48_4-C50_4
 C48_5-C50_5
 C48_6-C50_6
 C48_7-C50_7
 2.48 with sigma of 0.01
 C48_1-C52_1
 C48_2-C52_2
 C48_3-C52_3
 C48_4-C52_4
 C48_5-C52_5
 C48_6-C52_6
 C48_7-C52_7
 2.47 with sigma of 0.01
 C48_1-C53_1
 C48_2-C53_2
 C48_3-C53_3
 C48_4-C53_4
 C48_5-C53_5
 C48_6-C53_6
 C48_7-C53_7
 1.42 with sigma of 0.005
 C48_1-C67_1
 C48_2-C67_2
 C48_3-C67_3
 C48_4-C67_4
 C48_5-C67_5
 C48_6-C67_6
 C48_7-C67_7
 2.5 with sigma of 0.01
 C48_1-C69_1
 C48_2-C69_2
 C48_3-C69_3
 C48_4-C69_4
 C48_5-C69_5
 C48_6-C69_6
 C48_7-C69_7
 2.49 with sigma of 0.01
 C49_1-C50_1
 C49_2-C50_2
 C49_3-C50_3
 C49_4-C50_4
 C49_5-C50_5
 C49_6-C50_6
 C49_7-C50_7
 1.42 with sigma of 0.005
 C49_1-C51_1
 C49_2-C51_2
 C49_3-C51_3
 C49_4-C51_4
 C49_5-C51_5
 C49_6-C51_6
 C49_7-C51_7
 2.44 with sigma of 0.01
 C49_1-C53_1
 C49_2-C53_2
 C49_3-C53_3
 C49_4-C53_4
 C49_5-C53_5
 C49_6-C53_6
 C49_7-C53_7
 2.46 with sigma of 0.01
 C49_1-C68_1
 C49_2-C68_2
 C49_3-C68_3
 C49_4-C68_4
 C49_5-C68_5
 C49_6-C68_6
 C49_7-C68_7
 2.47 with sigma of 0.01
 C49_1-C69_1
 C49_2-C69_2
 C49_3-C69_3
 C49_4-C69_4
 C49_5-C69_5
 C49_6-C69_6
 C49_7-C69_7
 1.43 with sigma of 0.005
 C49_1-C70_1
 C49_2-C70_2
 C49_3-C70_3
 C49_4-C70_4
 C49_5-C70_5
 C49_6-C70_6
 C49_7-C70_7
 2.47 with sigma of 0.01
 C50_1-C51_1
 C50_2-C51_2
 C50_3-C51_3
 C50_4-C51_4
 C50_5-C51_5
 C50_6-C51_6
 C50_7-C51_7
 1.42 with sigma of 0.005
 C50_1-C52_1
 C50_2-C52_2
 C50_3-C52_3
 C50_4-C52_4
 C50_5-C52_5
 C50_6-C52_6
 C50_7-C52_7
 2.43 with sigma of 0.01
 C50_1-C69_1
 C50_2-C69_2
 C50_3-C69_3
 C50_4-C69_4
 C50_5-C69_5
 C50_6-C69_6
 C50_7-C69_7
 2.46 with sigma of 0.01
 C50_1-C76_1
 C50_2-C76_2
 C50_3-C76_3
 C50_4-C76_4
 C50_5-C76_5
 C50_6-C76_6
 C50_7-C76_7
 2.46 with sigma of 0.01
 C51_1-C52_1
 C51_2-C52_2
 C51_3-C52_3
 C51_4-C52_4
 C51_5-C52_5
 C51_6-C52_6
 C51_7-C52_7
 1.37 with sigma of 0.005
 C51_1-C53_1
 C51_2-C53_2
 C51_3-C53_3
 C51_4-C53_4
 C51_5-C53_5
 C51_6-C53_6
 C51_7-C53_7
 2.43 with sigma of 0.01
 C51_1-C54_1
 C51_2-C54_2
 C51_3-C54_3
 C51_4-C54_4
 C51_5-C54_5
 C51_6-C54_6
 C51_7-C54_7
 2.46 with sigma of 0.01
 C52_1-C53_1
 C52_2-C53_2
 C52_3-C53_3
 C52_4-C53_4
 C52_5-C53_5
 C52_6-C53_6
 C52_7-C53_7
 1.43 with sigma of 0.005
 C52_1-C54_1
 C52_2-C54_2
 C52_3-C54_3
 C52_4-C54_4
 C52_5-C54_5
 C52_6-C54_6
 C52_7-C54_7
 1.49 with sigma of 0.005
 C52_1-O55_1
 C52_2-O55_2
 C52_3-O55_3
 C52_4-O55_4
 C52_5-O55_5
 C52_6-O55_6
 C52_7-O55_7
 2.39 with sigma of 0.01
 C53_1-C54_1
 C53_2-C54_2
 C53_3-C54_3
 C53_4-C54_4
 C53_5-C54_5
 C53_6-C54_6
 C53_7-C54_7
 2.53 with sigma of 0.01
 C54_1-O55_1
 C54_2-O55_2
 C54_3-O55_3
 C54_4-O55_4
 C54_5-O55_5
 C54_6-O55_6
 C54_7-O55_7
 1.22 with sigma of 0.005
 N61_1-C62_1
 N61_2-C62_2
 N61_3-C62_3
 N61_4-C62_4
 N61_5-C62_5
 N61_6-C62_6
 N61_7-C62_7
 1.39 with sigma of 0.005
 N61_1-O63_1
 N61_2-O63_2
 N61_3-O63_3
 N61_4-O63_4
 N61_5-O63_5
 N61_6-O63_6
 N61_7-O63_7
 2.28 with sigma of 0.01
 N61_1-C64_1
 N61_2-C64_2
 N61_3-C64_3
 N61_4-C64_4
 N61_5-C64_5
 N61_6-C64_6
 N61_7-C64_7
 2.43 with sigma of 0.01
 N61_1-C72_1
 N61_2-C72_2
 N61_3-C72_3
 N61_4-C72_4
 N61_5-C72_5
 N61_6-C72_6
 N61_7-C72_7
 2.43 with sigma of 0.01
 N61_1-C74_1
 N61_2-C74_2
 N61_3-C74_3
 N61_4-C74_4
 N61_5-C74_5
 N61_6-C74_6
 N61_7-C74_7
 1.39 with sigma of 0.005
 N61_1-O75_1
 N61_2-O75_2
 N61_3-O75_3
 N61_4-O75_4
 N61_5-O75_5
 N61_6-O75_6
 N61_7-O75_7
 2.28 with sigma of 0.01
 C62_1-O63_1
 C62_2-O63_2
 C62_3-O63_3
 C62_4-O63_4
 C62_5-O63_5
 C62_6-O63_6
 C62_7-O63_7
 1.22 with sigma of 0.005
 C62_1-C64_1
 C62_2-C64_2
 C62_3-C64_3
 C62_4-C64_4
 C62_5-C64_5
 C62_6-C64_6
 C62_7-C64_7
 1.49 with sigma of 0.005
 C62_1-C65_1
 C62_2-C65_2
 C62_3-C65_3
 C62_4-C65_4
 C62_5-C65_5
 C62_6-C65_6
 C62_7-C65_7
 2.48 with sigma of 0.01
 C62_1-C73_1
 C62_2-C73_2
 C62_3-C73_3
 C62_4-C73_4
 C62_5-C73_5
 C62_6-C73_6
 C62_7-C73_7
 2.52 with sigma of 0.01
 C62_1-C74_1
 C62_2-C74_2
 C62_3-C74_3
 C62_4-C74_4
 C62_5-C74_5
 C62_6-C74_6
 C62_7-C74_7
 2.5 with sigma of 0.01
 O63_1-C64_1
 O63_2-C64_2
 O63_3-C64_3
 O63_4-C64_4
 O63_5-C64_5
 O63_6-C64_6
 O63_7-C64_7
 2.39 with sigma of 0.01
 C64_1-C65_1
 C64_2-C65_2
 C64_3-C65_3
 C64_4-C65_4
 C64_5-C65_5
 C64_6-C65_6
 C64_7-C65_7
 1.39 with sigma of 0.005
 C64_1-C66_1
 C64_2-C66_2
 C64_3-C66_3
 C64_4-C66_4
 C64_5-C66_5
 C64_6-C66_6
 C64_7-C66_7
 2.41 with sigma of 0.01
 C64_1-C68_1
 C64_2-C68_2
 C64_3-C68_3
 C64_4-C68_4
 C64_5-C68_5
 C64_6-C68_6
 C64_7-C68_7
 2.46 with sigma of 0.01
 C64_1-C72_1
 C64_2-C72_2
 C64_3-C72_3
 C64_4-C72_4
 C64_5-C72_5
 C64_6-C72_6
 C64_7-C72_7
 2.46 with sigma of 0.01
 C64_1-C73_1
 C64_2-C73_2
 C64_3-C73_3
 C64_4-C73_4
 C64_5-C73_5
 C64_6-C73_6
 C64_7-C73_7
 1.41 with sigma of 0.005
 C65_1-C66_1
 C65_2-C66_2
 C65_3-C66_3
 C65_4-C66_4
 C65_5-C66_5
 C65_6-C66_6
 C65_7-C66_7
 1.39 with sigma of 0.005
 C65_1-C67_1
 C65_2-C67_2
 C65_3-C67_3
 C65_4-C67_4
 C65_5-C67_5
 C65_6-C67_6
 C65_7-C67_7
 2.45 with sigma of 0.01
 C65_1-C73_1
 C65_2-C73_2
 C65_3-C73_3
 C65_4-C73_4
 C65_5-C73_5
 C65_6-C73_6
 C65_7-C73_7
 2.41 with sigma of 0.01
 C66_1-C67_1
 C66_2-C67_2
 C66_3-C67_3
 C66_4-C67_4
 C66_5-C67_5
 C66_6-C67_6
 C66_7-C67_7
 1.4 with sigma of 0.005
 C66_1-C68_1
 C66_2-C68_2
 C66_3-C68_3
 C66_4-C68_4
 C66_5-C68_5
 C66_6-C68_6
 C66_7-C68_7
 2.42 with sigma of 0.01
 C67_1-C68_1
 C67_2-C68_2
 C67_3-C68_3
 C67_4-C68_4
 C67_5-C68_5
 C67_6-C68_6
 C67_7-C68_7
 1.43 with sigma of 0.005
 C67_1-C69_1
 C67_2-C69_2
 C67_3-C69_3
 C67_4-C69_4
 C67_5-C69_5
 C67_6-C69_6
 C67_7-C69_7
 2.5 with sigma of 0.01
 C67_1-C73_1
 C67_2-C73_2
 C67_3-C73_3
 C67_4-C73_4
 C67_5-C73_5
 C67_6-C73_6
 C67_7-C73_7
 2.47 with sigma of 0.01
 C68_1-C69_1
 C68_2-C69_2
 C68_3-C69_3
 C68_4-C69_4
 C68_5-C69_5
 C68_6-C69_6
 C68_7-C69_7
 1.43 with sigma of 0.005
 C68_1-C70_1
 C68_2-C70_2
 C68_3-C70_3
 C68_4-C70_4
 C68_5-C70_5
 C68_6-C70_6
 C68_7-C70_7
 2.48 with sigma of 0.01
 C68_1-C72_1
 C68_2-C72_2
 C68_3-C72_3
 C68_4-C72_4
 C68_5-C72_5
 C68_6-C72_6
 C68_7-C72_7
 2.46 with sigma of 0.01
 C68_1-C73_1
 C68_2-C73_2
 C68_3-C73_3
 C68_4-C73_4
 C68_5-C73_5
 C68_6-C73_6
 C68_7-C73_7
 1.43 with sigma of 0.005
 C69_1-C70_1
 C69_2-C70_2
 C69_3-C70_3
 C69_4-C70_4
 C69_5-C70_5
 C69_6-C70_6
 C69_7-C70_7
 1.42 with sigma of 0.005
 C69_1-C71_1
 C69_2-C71_2
 C69_3-C71_3
 C69_4-C71_4
 C69_5-C71_5
 C69_6-C71_6
 C69_7-C71_7
 2.44 with sigma of 0.01
 C69_1-C73_1
 C69_2-C73_2
 C69_3-C73_3
 C69_4-C73_4
 C69_5-C73_5
 C69_6-C73_6
 C69_7-C73_7
 2.46 with sigma of 0.01
 C69_1-C76_1
 C69_2-C76_2
 C69_3-C76_3
 C69_4-C76_4
 C69_5-C76_5
 C69_6-C76_6
 C69_7-C76_7
 2.48 with sigma of 0.01
 C70_1-C71_1
 C70_2-C71_2
 C70_3-C71_3
 C70_4-C71_4
 C70_5-C71_5
 C70_6-C71_6
 C70_7-C71_7
 1.42 with sigma of 0.005
 C70_1-C72_1
 C70_2-C72_2
 C70_3-C72_3
 C70_4-C72_4
 C70_5-C72_5
 C70_6-C72_6
 C70_7-C72_7
 2.44 with sigma of 0.01
 C70_1-C76_1
 C70_2-C76_2
 C70_3-C76_3
 C70_4-C76_4
 C70_5-C76_5
 C70_6-C76_6
 C70_7-C76_7
 1.45 with sigma of 0.005
 C71_1-C72_1
 C71_2-C72_2
 C71_3-C72_3
 C71_4-C72_4
 C71_5-C72_5
 C71_6-C72_6
 C71_7-C72_7
 1.37 with sigma of 0.005
 C71_1-C73_1
 C71_2-C73_2
 C71_3-C73_3
 C71_4-C73_4
 C71_5-C73_5
 C71_6-C73_6
 C71_7-C73_7
 2.43 with sigma of 0.01
 C71_1-C74_1
 C71_2-C74_2
 C71_3-C74_3
 C71_4-C74_4
 C71_5-C74_5
 C71_6-C74_6
 C71_7-C74_7
 2.46 with sigma of 0.01
 C71_1-C76_1
 C71_2-C76_2
 C71_3-C76_3
 C71_4-C76_4
 C71_5-C76_5
 C71_6-C76_6
 C71_7-C76_7
 2.5 with sigma of 0.01
 C72_1-C73_1
 C72_2-C73_2
 C72_3-C73_3
 C72_4-C73_4
 C72_5-C73_5
 C72_6-C73_6
 C72_7-C73_7
 1.43 with sigma of 0.005
 C72_1-C74_1
 C72_2-C74_2
 C72_3-C74_3
 C72_4-C74_4
 C72_5-C74_5
 C72_6-C74_6
 C72_7-C74_7
 1.49 with sigma of 0.005
 C72_1-O75_1
 C72_2-O75_2
 C72_3-O75_3
 C72_4-O75_4
 C72_5-O75_5
 C72_6-O75_6
 C72_7-O75_7
 2.39 with sigma of 0.01
 C73_1-C74_1
 C73_2-C74_2
 C73_3-C74_3
 C73_4-C74_4
 C73_5-C74_5
 C73_6-C74_6
 C73_7-C74_7
 2.53 with sigma of 0.01
 C74_1-O75_1
 C74_2-O75_2
 C74_3-O75_3
 C74_4-O75_4
 C74_5-O75_5
 C74_6-O75_6
 C74_7-O75_7
 1.22 with sigma of 0.005
3. Restrained atomic chiral volume
 N1_1
 N1_2
 N1_3
 N1_4
 N1_5
 N1_6
 N1_7
 fixed at 0 with sigma of 0.1
 N21_1
 N21_2
 N21_3
 N21_4
 N21_5
 N21_6
 N21_7
 fixed at 0 with sigma of 0.1
 N41_1
 N41_2
 N41_3
 N41_4
 N41_5
 N41_6
 N41_7
 fixed at 0 with sigma of 0.1
 N61_1
 N61_2
 N61_3
 N61_4
 N61_5
 N61_6
 N61_7
 fixed at 0 with sigma of 0.1
 C6_1
 C6_2
 C6_3
 C6_4
 C6_5
 C6_6
 C6_7
 fixed at 0 with sigma of 0.1
 C46_1
 C46_2
 C46_3
 C46_4
 C46_5
 C46_6
 C46_7
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 N1_1, C17_1, C2_1, O3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1,
 C12_1, C13_1, C14_1, O15_1
 N1_2, C17_2, C2_2, O3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2,
 C12_2, C13_2, C14_2, O15_2
 N1_3, C17_3, C2_3, O3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3,
 C12_3, C13_3, C14_3, O15_3
 N1_4, C17_4, C2_4, O3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4,
 C12_4, C13_4, C14_4, O15_4
 N1_5, C17_5, C2_5, O3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5,
 C12_5, C13_5, C14_5, O15_5
 N1_6, C17_6, C2_6, O3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6,
 C12_6, C13_6, C14_6, O15_6
 N1_7, C17_7, C2_7, O3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7,
 C12_7, C13_7, C14_7, O15_7
 with sigma of 0.1
 N21_1, C37_1, C22_1, O23_1, C24_1, C25_1, C26_1, C27_1, C28_1, C29_1, C30_1,
 C31_1, C32_1, C33_1, C34_1, O35_1
 N21_2, C37_2, C22_2, O23_2, C24_2, C25_2, C26_2, C27_2, C28_2, C29_2, C30_2,
 C31_2, C32_2, C33_2, C34_2, O35_2
 N21_3, C37_3, C22_3, O23_3, C24_3, C25_3, C26_3, C27_3, C28_3, C29_3, C30_3,
 C31_3, C32_3, C33_3, C34_3, O35_3
 N21_4, C37_4, C22_4, O23_4, C24_4, C25_4, C26_4, C27_4, C28_4, C29_4, C30_4,
 C31_4, C32_4, C33_4, C34_4, O35_4
 N21_5, C37_5, C22_5, O23_5, C24_5, C25_5, C26_5, C27_5, C28_5, C29_5, C30_5,
 C31_5, C32_5, C33_5, C34_5, O35_5
 N21_6, C37_6, C22_6, O23_6, C24_6, C25_6, C26_6, C27_6, C28_6, C29_6, C30_6,
 C31_6, C32_6, C33_6, C34_6, O35_6
 N21_7, C37_7, C22_7, O23_7, C24_7, C25_7, C26_7, C27_7, C28_7, C29_7, C30_7,
 C31_7, C32_7, C33_7, C34_7, O35_7
 with sigma of 0.1
 N41_1, C57_1, C42_1, O43_1, C44_1, C45_1, C46_1, C47_1, C48_1, C49_1, C50_1,
 C51_1, C52_1, C53_1, C54_1, O55_1
 N41_2, C57_2, C42_2, O43_2, C44_2, C45_2, C46_2, C47_2, C48_2, C49_2, C50_2,
 C51_2, C52_2, C53_2, C54_2, O55_2
 N41_3, C57_3, C42_3, O43_3, C44_3, C45_3, C46_3, C47_3, C48_3, C49_3, C50_3,
 C51_3, C52_3, C53_3, C54_3, O55_3
 N41_4, C57_4, C42_4, O43_4, C44_4, C45_4, C46_4, C47_4, C48_4, C49_4, C50_4,
 C51_4, C52_4, C53_4, C54_4, O55_4
 N41_5, C57_5, C42_5, O43_5, C44_5, C45_5, C46_5, C47_5, C48_5, C49_5, C50_5,
 C51_5, C52_5, C53_5, C54_5, O55_5
 N41_6, C57_6, C42_6, O43_6, C44_6, C45_6, C46_6, C47_6, C48_6, C49_6, C50_6,
 C51_6, C52_6, C53_6, C54_6, O55_6
 N41_7, C57_7, C42_7, O43_7, C44_7, C45_7, C46_7, C47_7, C48_7, C49_7, C50_7,
 C51_7, C52_7, C53_7, C54_7, O55_7
 with sigma of 0.1
 N61_1, C77_1, C62_1, O63_1, C64_1, C65_1, C66_1, C67_1, C68_1, C69_1, C70_1,
 C71_1, C72_1, C73_1, C74_1, O75_1
 N61_2, C77_2, C62_2, O63_2, C64_2, C65_2, C66_2, C67_2, C68_2, C69_2, C70_2,
 C71_2, C72_2, C73_2, C74_2, O75_2
 N61_3, C77_3, C62_3, O63_3, C64_3, C65_3, C66_3, C67_3, C68_3, C69_3, C70_3,
 C71_3, C72_3, C73_3, C74_3, O75_3
 N61_4, C77_4, C62_4, O63_4, C64_4, C65_4, C66_4, C67_4, C68_4, C69_4, C70_4,
 C71_4, C72_4, C73_4, C74_4, O75_4
 N61_5, C77_5, C62_5, O63_5, C64_5, C65_5, C66_5, C67_5, C68_5, C69_5, C70_5,
 C71_5, C72_5, C73_5, C74_5, O75_5
 N61_6, C77_6, C62_6, O63_6, C64_6, C65_6, C66_6, C67_6, C68_6, C69_6, C70_6,
 C71_6, C72_6, C73_6, C74_6, O75_6
 N61_7, C77_7, C62_7, O63_7, C64_7, C65_7, C66_7, C67_7, C68_7, C69_7, C70_7,
 C71_7, C72_7, C73_7, C74_7, O75_7
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
N1_1 \\sim C17_1 \\sim C2_1 \\sim O3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim
C7_1 \\sim C8_1 \\sim C9_1 \\sim C10_1 \\sim C11_1 \\sim C12_1 \\sim C13_1
\\sim C14_1 \\sim O15_1 \\sim Br16_1 \\sim N21_1 \\sim C37_1 \\sim C22_1 \\sim
O23_1 \\sim C24_1 \\sim C25_1 \\sim C26_1 \\sim C27_1 \\sim C28_1 \\sim C29_1
\\sim C30_1 \\sim C31_1 \\sim C32_1 \\sim C33_1 \\sim C34_1 \\sim O35_1 \\sim
C36_1 \\sim N41_1 \\sim C57_1 \\sim C42_1 \\sim O43_1 \\sim C44_1 \\sim C45_1
\\sim C46_1 \\sim C47_1 \\sim C48_1 \\sim C49_1 \\sim C50_1 \\sim C51_1 \\sim
C52_1 \\sim C53_1 \\sim C54_1 \\sim O55_1 \\sim Br56_1 \\sim N61_1 \\sim C77_1
\\sim C62_1 \\sim O63_1 \\sim C64_1 \\sim C65_1 \\sim C66_1 \\sim C67_1 \\sim
C68_1 \\sim C69_1 \\sim C70_1 \\sim C71_1 \\sim C72_1 \\sim C73_1 \\sim C74_1
\\sim O75_1 \\sim C76_1 \\sim N1_2 \\sim C17_2 \\sim C2_2 \\sim O3_2 \\sim C4_2
\\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim C11_2
\\sim C12_2 \\sim C13_2 \\sim C14_2 \\sim O15_2 \\sim Br16_2 \\sim N21_2 \\sim
C37_2 \\sim C22_2 \\sim O23_2 \\sim C24_2 \\sim C25_2 \\sim C26_2 \\sim C27_2
\\sim C28_2 \\sim C29_2 \\sim C30_2 \\sim C31_2 \\sim C32_2 \\sim C33_2 \\sim
C34_2 \\sim O35_2 \\sim C36_2 \\sim N41_2 \\sim C57_2 \\sim C42_2 \\sim O43_2
\\sim C44_2 \\sim C45_2 \\sim C46_2 \\sim C47_2 \\sim C48_2 \\sim C49_2 \\sim
C50_2 \\sim C51_2 \\sim C52_2 \\sim C53_2 \\sim C54_2 \\sim O55_2 \\sim Br56_2
\\sim N61_2 \\sim C77_2 \\sim C62_2 \\sim O63_2 \\sim C64_2 \\sim C65_2 \\sim
C66_2 \\sim C67_2 \\sim C68_2 \\sim C69_2 \\sim C70_2 \\sim C71_2 \\sim C72_2
\\sim C73_2 \\sim C74_2 \\sim O75_2 \\sim C76_2 \\sim N1_3 \\sim C17_3 \\sim
C2_3 \\sim O3_3 \\sim C4_3 \\sim C5_3 \\sim C6_3 \\sim C7_3 \\sim C8_3 \\sim
C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3 \\sim C13_3 \\sim C14_3 \\sim O15_3
\\sim Br16_3 \\sim N21_3 \\sim C37_3 \\sim C22_3 \\sim O23_3 \\sim C24_3 \\sim
C25_3 \\sim C26_3 \\sim C27_3 \\sim C28_3 \\sim C29_3 \\sim C30_3 \\sim C31_3
\\sim C32_3 \\sim C33_3 \\sim C34_3 \\sim O35_3 \\sim C36_3 \\sim N41_3 \\sim
C57_3 \\sim C42_3 \\sim O43_3 \\sim C44_3 \\sim C45_3 \\sim C46_3 \\sim C47_3
\\sim C48_3 \\sim C49_3 \\sim C50_3 \\sim C51_3 \\sim C52_3 \\sim C53_3 \\sim
C54_3 \\sim O55_3 \\sim Br56_3 \\sim N61_3 \\sim C77_3 \\sim C62_3 \\sim O63_3
\\sim C64_3 \\sim C65_3 \\sim C66_3 \\sim C67_3 \\sim C68_3 \\sim C69_3 \\sim
C70_3 \\sim C71_3 \\sim C72_3 \\sim C73_3 \\sim C74_3 \\sim O75_3 \\sim C76_3
\\sim N1_4 \\sim C17_4 \\sim C2_4 \\sim O3_4 \\sim C4_4 \\sim C5_4 \\sim C6_4
\\sim C7_4 \\sim C8_4 \\sim C9_4 \\sim C10_4 \\sim C11_4 \\sim C12_4 \\sim
C13_4 \\sim C14_4 \\sim O15_4 \\sim Br16_4 \\sim N21_4 \\sim C37_4 \\sim C22_4
\\sim O23_4 \\sim C24_4 \\sim C25_4 \\sim C26_4 \\sim C27_4 \\sim C28_4 \\sim
C29_4 \\sim C30_4 \\sim C31_4 \\sim C32_4 \\sim C33_4 \\sim C34_4 \\sim O35_4
\\sim C36_4 \\sim N41_4 \\sim C57_4 \\sim C42_4 \\sim O43_4 \\sim C44_4 \\sim
C45_4 \\sim C46_4 \\sim C47_4 \\sim C48_4 \\sim C49_4 \\sim C50_4 \\sim C51_4
\\sim C52_4 \\sim C53_4 \\sim C54_4 \\sim O55_4 \\sim Br56_4 \\sim N61_4 \\sim
C77_4 \\sim C62_4 \\sim O63_4 \\sim C64_4 \\sim C65_4 \\sim C66_4 \\sim C67_4
\\sim C68_4 \\sim C69_4 \\sim C70_4 \\sim C71_4 \\sim C72_4 \\sim C73_4 \\sim
C74_4 \\sim O75_4 \\sim C76_4 \\sim N1_5 \\sim C17_5 \\sim C2_5 \\sim O3_5
\\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim C7_5 \\sim C8_5 \\sim C9_5 \\sim C10_5
\\sim C11_5 \\sim C12_5 \\sim C13_5 \\sim C14_5 \\sim O15_5 \\sim Br16_5 \\sim
N21_5 \\sim C37_5 \\sim C22_5 \\sim O23_5 \\sim C24_5 \\sim C25_5 \\sim C26_5
\\sim C27_5 \\sim C28_5 \\sim C29_5 \\sim C30_5 \\sim C31_5 \\sim C32_5 \\sim
C33_5 \\sim C34_5 \\sim O35_5 \\sim C36_5 \\sim N41_5 \\sim C57_5 \\sim C42_5
\\sim O43_5 \\sim C44_5 \\sim C45_5 \\sim C46_5 \\sim C47_5 \\sim C48_5 \\sim
C49_5 \\sim C50_5 \\sim C51_5 \\sim C52_5 \\sim C53_5 \\sim C54_5 \\sim O55_5
\\sim Br56_5 \\sim N61_5 \\sim C77_5 \\sim C62_5 \\sim O63_5 \\sim C64_5 \\sim
C65_5 \\sim C66_5 \\sim C67_5 \\sim C68_5 \\sim C69_5 \\sim C70_5 \\sim C71_5
\\sim C72_5 \\sim C73_5 \\sim C74_5 \\sim O75_5 \\sim C76_5 \\sim N1_6 \\sim
C17_6 \\sim C2_6 \\sim O3_6 \\sim C4_6 \\sim C5_6 \\sim C6_6 \\sim C7_6 \\sim
C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim C12_6 \\sim C13_6 \\sim C14_6
\\sim O15_6 \\sim Br16_6 \\sim N21_6 \\sim C37_6 \\sim C22_6 \\sim O23_6 \\sim
C24_6 \\sim C25_6 \\sim C26_6 \\sim C27_6 \\sim C28_6 \\sim C29_6 \\sim C30_6
\\sim C31_6 \\sim C32_6 \\sim C33_6 \\sim C34_6 \\sim O35_6 \\sim C36_6 \\sim
N41_6 \\sim C57_6 \\sim C42_6 \\sim O43_6 \\sim C44_6 \\sim C45_6 \\sim C46_6
\\sim C47_6 \\sim C48_6 \\sim C49_6 \\sim C50_6 \\sim C51_6 \\sim C52_6 \\sim
C53_6 \\sim C54_6 \\sim O55_6 \\sim Br56_6 \\sim N61_6 \\sim C77_6 \\sim C62_6
\\sim O63_6 \\sim C64_6 \\sim C65_6 \\sim C66_6 \\sim C67_6 \\sim C68_6 \\sim
C69_6 \\sim C70_6 \\sim C71_6 \\sim C72_6 \\sim C73_6 \\sim C74_6 \\sim O75_6
\\sim C76_6 \\sim N1_7 \\sim C17_7 \\sim C2_7 \\sim O3_7 \\sim C4_7 \\sim C5_7
\\sim C6_7 \\sim C7_7 \\sim C8_7 \\sim C9_7 \\sim C10_7 \\sim C11_7 \\sim C12_7
\\sim C13_7 \\sim C14_7 \\sim O15_7 \\sim Br16_7 \\sim N21_7 \\sim C37_7 \\sim
C22_7 \\sim O23_7 \\sim C24_7 \\sim C25_7 \\sim C26_7 \\sim C27_7 \\sim C28_7
\\sim C29_7 \\sim C30_7 \\sim C31_7 \\sim C32_7 \\sim C33_7 \\sim C34_7 \\sim
O35_7 \\sim C36_7 \\sim N41_7 \\sim C57_7 \\sim C42_7 \\sim O43_7 \\sim C44_7
\\sim C45_7 \\sim C46_7 \\sim C47_7 \\sim C48_7 \\sim C49_7 \\sim C50_7 \\sim
C51_7 \\sim C52_7 \\sim C53_7 \\sim C54_7 \\sim O55_7 \\sim Br56_7 \\sim N61_7
\\sim C77_7 \\sim C62_7 \\sim O63_7 \\sim C64_7 \\sim C65_7 \\sim C66_7 \\sim
C67_7 \\sim C68_7 \\sim C69_7 \\sim C70_7 \\sim C71_7 \\sim C72_7 \\sim C73_7
\\sim C74_7 \\sim O75_7 \\sim C76_7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+Sof(O3)+Sof(C4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+Sof(H11)+
 Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+Sof(C37)+Sof(H37A)+
 Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+Sof(H25)+Sof(C26)+
 Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(H31)+Sof(C32)+
 Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+Sof(H57A)+Sof(H57B)+
 Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+Sof(C46)+Sof(C47)+
 Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+Sof(C53)+Sof(C54)+
 Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+Sof(H77C)+Sof(C62)+
 Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+Sof(C67)+Sof(C68)+
 Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+Sof(C74)+Sof(O75)+
 Sof(C76)]+1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+Sof(O3)+
 Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+
 Sof(H11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+Sof(C37)+
 Sof(H37A)+Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+Sof(H25)+
 Sof(C26)+Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(H31)+
 Sof(C32)+Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+Sof(H57A)+
 Sof(H57B)+Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+Sof(C46)+
 Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+Sof(C53)+
 Sof(C54)+Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+Sof(H77C)+
 Sof(C62)+Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+Sof(C67)+
 Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+Sof(C74)+
 Sof(O75)+Sof(C76)]+1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+
 Sof(O3)+Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+
 Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+
 Sof(C37)+Sof(H37A)+Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+
 Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+
 Sof(H31)+Sof(C32)+Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+
 Sof(H57A)+Sof(H57B)+Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+
 Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+
 Sof(C53)+Sof(C54)+Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+
 Sof(H77C)+Sof(C62)+Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+
 Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(O75)+Sof(C76)]+1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+
 Sof(C2)+Sof(O3)+Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+
 Sof(C10)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+
 Sof(N21)+Sof(C37)+Sof(H37A)+Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+
 Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+
 Sof(C31)+Sof(H31)+Sof(C32)+Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+
 Sof(C57)+Sof(H57A)+Sof(H57B)+Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+
 Sof(H45)+Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+
 Sof(C52)+Sof(C53)+Sof(C54)+Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+
 Sof(H77B)+Sof(H77C)+Sof(C62)+Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+
 Sof(H66)+Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+
 Sof(C73)+Sof(C74)+Sof(O75)+Sof(C76)]=1 with esd of 0.001
 1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+Sof(O3)+Sof(C4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+Sof(H11)+
 Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+Sof(C37)+Sof(H37A)+
 Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+Sof(H25)+Sof(C26)+
 Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(H31)+Sof(C32)+
 Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+Sof(H57A)+Sof(H57B)+
 Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+Sof(C46)+Sof(C47)+
 Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+Sof(C53)+Sof(C54)+
 Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+Sof(H77C)+Sof(C62)+
 Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+Sof(C67)+Sof(C68)+
 Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+Sof(C74)+Sof(O75)+
 Sof(C76)]+1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+Sof(O3)+
 Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+Sof(C11)+
 Sof(H11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+Sof(C37)+
 Sof(H37A)+Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+Sof(H25)+
 Sof(C26)+Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+Sof(H31)+
 Sof(C32)+Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+Sof(H57A)+
 Sof(H57B)+Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+Sof(C46)+
 Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+Sof(C53)+
 Sof(C54)+Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+Sof(H77C)+
 Sof(C62)+Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+Sof(C67)+
 Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+Sof(C74)+
 Sof(O75)+Sof(C76)]+1*[Sof(N1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C2)+
 Sof(O3)+Sof(C4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(C7)+Sof(C8)+Sof(C9)+Sof(C10)+
 Sof(C11)+Sof(H11)+Sof(C12)+Sof(C13)+Sof(C14)+Sof(O15)+Sof(Br16)+Sof(N21)+
 Sof(C37)+Sof(H37A)+Sof(H37B)+Sof(H37C)+Sof(C22)+Sof(O23)+Sof(C24)+Sof(C25)+
 Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+Sof(C28)+Sof(C29)+Sof(C30)+Sof(C31)+
 Sof(H31)+Sof(C32)+Sof(C33)+Sof(C34)+Sof(O35)+Sof(C36)+Sof(N41)+Sof(C57)+
 Sof(H57A)+Sof(H57B)+Sof(H57C)+Sof(C42)+Sof(O43)+Sof(C44)+Sof(C45)+Sof(H45)+
 Sof(C46)+Sof(C47)+Sof(C48)+Sof(C49)+Sof(C50)+Sof(C51)+Sof(H51)+Sof(C52)+
 Sof(C53)+Sof(C54)+Sof(O55)+Sof(Br56)+Sof(N61)+Sof(C77)+Sof(H77A)+Sof(H77B)+
 Sof(H77C)+Sof(C62)+Sof(O63)+Sof(C64)+Sof(C65)+Sof(H65)+Sof(C66)+Sof(H66)+
 Sof(C67)+Sof(C68)+Sof(C69)+Sof(C70)+Sof(C71)+Sof(H71)+Sof(C72)+Sof(C73)+
 Sof(C74)+Sof(O75)+Sof(C76)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+Sof(Q6)+
 Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+Sof(Q13)+Sof(Q14)+Sof(Q15)+
 Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)+Sof(Q21)+Sof(Q22)+Sof(Q23)+
 Sof(Q24)+Sof(Q25)+Sof(Q26)+Sof(Q27)+Sof(Q28)+Sof(Q29)+Sof(Q30)+Sof(Q31)+
 Sof(Q32)+Sof(Q33)+Sof(Q34)+Sof(Q35)+Sof(Q36)+Sof(Q37)+Sof(Q38)+Sof(Q39)+
 Sof(Q40)+Sof(Q41)+Sof(Q42)+Sof(Q43)+Sof(Q44)+Sof(Q45)+Sof(Q46)+Sof(Q47)+
 Sof(Q48)+Sof(Q49)+Sof(Q50)+Sof(Q51)+Sof(Q52)+Sof(Q53)+Sof(Q54)+Sof(Q55)+
 Sof(Q56)+Sof(Q57)+Sof(Q58)+Sof(Q59)+Sof(Q60)+Sof(Q61)+Sof(Q62)+Sof(Q63)+
 Sof(Q64)+Sof(Q65)+Sof(Q66)+Sof(Q67)+Sof(Q68)+Sof(Q69)+Sof(Q70)+Sof(Q71)+
 Sof(Q72)+Sof(Q73)+Sof(Q74)+Sof(Q75)+Sof(Q76)+Sof(Q77)+Sof(Q78)+Sof(Q79)+
 Sof(Q80)+Sof(Q81)+Sof(Q82)+Sof(Q83)+Sof(Q84)+Sof(Q85)+Sof(Q86)+Sof(Q87)+
 Sof(Q88)+Sof(Q89)+Sof(Q90)+Sof(Q91)+Sof(Q92)+Sof(Q93)+Sof(Q94)+Sof(Q95)+
 Sof(Q96)+Sof(Q97)+Sof(Q98)+Sof(Q99)+Sof(Q100)+Sof(Q101)+Sof(Q102)+Sof(Q103)+
 Sof(Q104)+Sof(Q105)+Sof(Q106)+Sof(Q107)+Sof(Q108)+Sof(Q109)+Sof(Q110)+
 Sof(Q111)+Sof(Q112)+Sof(Q113)+Sof(Q114)+Sof(Q115)+Sof(Q116)+Sof(Q117)+
 Sof(Q118)+Sof(Q119)+Sof(Q120)+Sof(Q121)+Sof(Q122)+Sof(Q123)+Sof(Q124)+
 Sof(Q125)+Sof(Q126)+Sof(Q127)+Sof(Q128)+Sof(Q129)+Sof(Q130)+Sof(Q131)+
 Sof(Q132)+Sof(Q133)+Sof(Q134)+Sof(Q135)+Sof(Q136)+Sof(Q137)+Sof(Q138)+
 Sof(Q139)+Sof(Q140)+Sof(Q141)+Sof(Q142)+Sof(Q143)+Sof(Q144)+Sof(Q145)+
 Sof(Q146)+Sof(Q147)+Sof(Q148)+Sof(Q149)+Sof(Q150)+Sof(Q151)+Sof(Q152)+
 Sof(Q153)+Sof(Q154)+Sof(Q155)+Sof(Q156)+Sof(Q157)+Sof(Q158)+Sof(Q159)+
 Sof(Q160)+Sof(Q161)+Sof(Q162)+Sof(Q163)+Sof(Q164)+Sof(Q165)+Sof(Q166)+
 Sof(Q167)+Sof(Q168)+Sof(Q169)+Sof(Q170)+Sof(Q171)+Sof(Q172)+Sof(Q173)+
 Sof(Q174)+Sof(Q175)+Sof(Q176)+Sof(Q177)+Sof(Q178)+Sof(Q179)+Sof(Q180)+
 Sof(Q181)+Sof(Q182)+Sof(Q183)+Sof(Q184)+Sof(Q185)+Sof(Q186)+Sof(Q187)+
 Sof(Q188)+Sof(Q189)+Sof(Q190)+Sof(Q191)+Sof(Q192)+Sof(Q193)+Sof(Q194)+
 Sof(Q195)+Sof(Q196)+Sof(Q197)+Sof(Q198)+Sof(Q199)+Sof(Q200)]=1 with esd of
 0.001
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(1)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(2)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(3)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(4)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(5)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=FVAR(6)
 Sof(N1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C2)=Sof(O3)=Sof(C4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(H11)=
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(O15)=Sof(Br16)=Sof(N21)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(H37C)=Sof(C22)=Sof(O23)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=
 Sof(H26)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C32)=
 Sof(C33)=Sof(C34)=Sof(O35)=Sof(C36)=Sof(N41)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C42)=Sof(O43)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(C53)=Sof(C54)=
 Sof(O55)=Sof(Br56)=Sof(N61)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C62)=
 Sof(O63)=Sof(C64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(C74)=Sof(O75)=
 Sof(C76)=Sof(Q1)=Sof(Q2)=Sof(Q3)=Sof(Q4)=Sof(Q5)=Sof(Q6)=Sof(Q7)=Sof(Q8)=
 Sof(Q9)=Sof(Q10)=Sof(Q11)=Sof(Q12)=Sof(Q13)=Sof(Q14)=Sof(Q15)=Sof(Q16)=
 Sof(Q17)=Sof(Q18)=Sof(Q19)=Sof(Q20)=Sof(Q21)=Sof(Q22)=Sof(Q23)=Sof(Q24)=
 Sof(Q25)=Sof(Q26)=Sof(Q27)=Sof(Q28)=Sof(Q29)=Sof(Q30)=Sof(Q31)=Sof(Q32)=
 Sof(Q33)=Sof(Q34)=Sof(Q35)=Sof(Q36)=Sof(Q37)=Sof(Q38)=Sof(Q39)=Sof(Q40)=
 Sof(Q41)=Sof(Q42)=Sof(Q43)=Sof(Q44)=Sof(Q45)=Sof(Q46)=Sof(Q47)=Sof(Q48)=
 Sof(Q49)=Sof(Q50)=Sof(Q51)=Sof(Q52)=Sof(Q53)=Sof(Q54)=Sof(Q55)=Sof(Q56)=
 Sof(Q57)=Sof(Q58)=Sof(Q59)=Sof(Q60)=Sof(Q61)=Sof(Q62)=Sof(Q63)=Sof(Q64)=
 Sof(Q65)=Sof(Q66)=Sof(Q67)=Sof(Q68)=Sof(Q69)=Sof(Q70)=Sof(Q71)=Sof(Q72)=
 Sof(Q73)=Sof(Q74)=Sof(Q75)=Sof(Q76)=Sof(Q77)=Sof(Q78)=Sof(Q79)=Sof(Q80)=
 Sof(Q81)=Sof(Q82)=Sof(Q83)=Sof(Q84)=Sof(Q85)=Sof(Q86)=Sof(Q87)=Sof(Q88)=
 Sof(Q89)=Sof(Q90)=Sof(Q91)=Sof(Q92)=Sof(Q93)=Sof(Q94)=Sof(Q95)=Sof(Q96)=
 Sof(Q97)=Sof(Q98)=Sof(Q99)=Sof(Q100)=Sof(Q101)=Sof(Q102)=Sof(Q103)=Sof(Q104)=
 Sof(Q105)=Sof(Q106)=Sof(Q107)=Sof(Q108)=Sof(Q109)=Sof(Q110)=Sof(Q111)=
 Sof(Q112)=Sof(Q113)=Sof(Q114)=Sof(Q115)=Sof(Q116)=Sof(Q117)=Sof(Q118)=
 Sof(Q119)=Sof(Q120)=Sof(Q121)=Sof(Q122)=Sof(Q123)=Sof(Q124)=Sof(Q125)=
 Sof(Q126)=Sof(Q127)=Sof(Q128)=Sof(Q129)=Sof(Q130)=Sof(Q131)=Sof(Q132)=
 Sof(Q133)=Sof(Q134)=Sof(Q135)=Sof(Q136)=Sof(Q137)=Sof(Q138)=Sof(Q139)=
 Sof(Q140)=Sof(Q141)=Sof(Q142)=Sof(Q143)=Sof(Q144)=Sof(Q145)=Sof(Q146)=
 Sof(Q147)=Sof(Q148)=Sof(Q149)=Sof(Q150)=Sof(Q151)=Sof(Q152)=Sof(Q153)=
 Sof(Q154)=Sof(Q155)=Sof(Q156)=Sof(Q157)=Sof(Q158)=Sof(Q159)=Sof(Q160)=
 Sof(Q161)=Sof(Q162)=Sof(Q163)=Sof(Q164)=Sof(Q165)=Sof(Q166)=Sof(Q167)=
 Sof(Q168)=Sof(Q169)=Sof(Q170)=Sof(Q171)=Sof(Q172)=Sof(Q173)=Sof(Q174)=
 Sof(Q175)=Sof(Q176)=Sof(Q177)=Sof(Q178)=Sof(Q179)=Sof(Q180)=Sof(Q181)=
 Sof(Q182)=Sof(Q183)=Sof(Q184)=Sof(Q185)=Sof(Q186)=Sof(Q187)=Sof(Q188)=
 Sof(Q189)=Sof(Q190)=Sof(Q191)=Sof(Q192)=Sof(Q193)=Sof(Q194)=Sof(Q195)=
 Sof(Q196)=Sof(Q197)=Sof(Q198)=Sof(Q199)=Sof(Q200)=FVAR(7)
8.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C25(H25), C26(H26), C31(H31), C45(H45), C51(H51), C65(H65),
 C66(H66), C71(H71), C5(H5), C11(H11), C25(H25), C26(H26), C31(H31), C45(H45),
 C51(H51), C65(H65), C66(H66), C71(H71), C5(H5), C11(H11), C25(H25), C26(H26),
 C31(H31), C45(H45), C51(H51), C65(H65), C66(H66), C71(H71), C5(H5), C11(H11),
 C25(H25), C26(H26), C31(H31), C45(H45), C51(H51), C65(H65), C66(H66), C71(H71),
  C5(H5), C11(H11), C25(H25), C26(H26), C31(H31), C45(H45), C51(H51), C65(H65),
 C66(H66), C71(H71), C5(H5), C11(H11), C25(H25), C26(H26), C31(H31), C45(H45),
 C51(H51), C65(H65), C66(H66), C71(H71), C5(H5), C11(H11), C25(H25), C26(H26),
 C31(H31), C45(H45), C51(H51), C65(H65), C66(H66), C71(H71)
8.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,H57B,H57C), C77(H77A,H77B,
 H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,H57B,H57C), C77(H77A,
 H77B,H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,H57B,H57C),
 C77(H77A,H77B,H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,H57B,
 H57C), C77(H77A,H77B,H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,
 H57B,H57C), C77(H77A,H77B,H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C),
 C57(H57A,H57B,H57C), C77(H77A,H77B,H77C), C17(H17A,H17B,H17C), C37(H37A,H37B,
 H37C), C57(H57A,H57B,H57C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 N1_1 N 0.729(2) 0.4409(9) 0.0868(6) 0.052(7) Uiso 0.273(5) 1 d D U P A 1
 C17_1 C 0.753(3) 0.5108(11) 0.0802(10) 0.151(17) Uiso 0.273(5) 1 d D U P A 1
 H17A_1 H 0.700663 0.544614 0.086310 0.226 Uiso 0.273(5) 1 calc GR . P A 1
 H17B_1 H 0.781447 0.517167 0.045966 0.226 Uiso 0.273(5) 1 calc DGR . P A 1
 H17C_1 H 0.793185 0.515269 0.104165 0.226 Uiso 0.273(5) 1 calc GR . P A 1
 C2_1 C 0.708(2) 0.4146(8) 0.0434(6) 0.076(8) Uiso 0.273(5) 1 d D U P A 1
 O3_1 O 0.704(3) 0.4481(12) 0.0031(7) 0.052(9) Uiso 0.273(5) 1 d D U P A 1
 C4_1 C 0.679(3) 0.3465(10) 0.0512(5) 0.063(8) Uiso 0.273(5) 1 d D U P A 1
 C5_1 C 0.663(3) 0.3146(7) 0.0095(5) 0.086(8) Uiso 0.273(5) 1 d D U P A 1
 H5_1 H 0.658530 0.338501 -0.021757 0.104 Uiso 0.273(5) 1 calc R . P A 1
 C6_1 C 0.6527(16) 0.2458(7) 0.0145(3) 0.081(8) Uiso 0.273(5) 1 d D U P A 1
 C7_1 C 0.633(2) 0.2134(9) 0.0628(3) 0.056(6) Uiso 0.273(5) 1 d D U P A 1
 C8_1 C 0.655(3) 0.2456(9) 0.1055(5) 0.050(7) Uiso 0.273(5) 1 d D U P A 1
 C9_1 C 0.664(3) 0.2087(9) 0.1537(6) 0.044(6) Uiso 0.273(5) 1 d D U P A 1
 C10_1 C 0.681(3) 0.2419(9) 0.1965(5) 0.048(6) Uiso 0.273(5) 1 d D U P A 1
 C11_1 C 0.702(3) 0.3089(11) 0.1889(6) 0.044(7) Uiso 0.273(5) 1 d D U P A 1
 H11_1 H 0.717169 0.329840 0.216066 0.052 Uiso 0.273(5) 1 calc R . P A 1
 C12_1 C 0.698(3) 0.3435(10) 0.1424(6) 0.045(7) Uiso 0.273(5) 1 d D U P A 1
 C13_1 C 0.679(3) 0.3118(10) 0.0995(6) 0.050(7) Uiso 0.273(5) 1 d D U P A 1
 C14_1 C 0.730(2) 0.4105(10) 0.1357(7) 0.034(7) Uiso 0.273(5) 1 d D U P A 1
 O15_1 O 0.754(2) 0.4371(11) 0.1703(8) 0.039(8) Uiso 0.273(5) 1 d D U P A 1
 Br16_1 Br 0.6727(6) 0.2013(4) -0.0513(2) 0.080(3) Uiso 0.273(5) 1 d D U P A 1
 N21_1 N 0.5489(16) -0.0856(8) 0.1473(7) 0.059(6) Uiso 0.273(5) 1 d D U P A 1
 C37_1 C 0.525(2) -0.1554(10) 0.1570(11) 0.203(19) Uiso 0.273(5) 1 d D U P A 1
 H37A_1 H 0.562110 -0.181573 0.179909 0.304 Uiso 0.273(5) 1 calc GR . P A 1
 H37B_1 H 0.532330 -0.178018 0.125177 0.304 Uiso 0.273(5) 1 calc DGR . P A 1
 H37C_1 H 0.463801 -0.151280 0.172028 0.304 Uiso 0.273(5) 1 calc GR . P A 1
 C22_1 C 0.5307(16) -0.0533(8) 0.1008(7) 0.059(7) Uiso 0.273(5) 1 d D U P A 1
 O23_1 O 0.494(2) -0.0789(11) 0.0706(9) 0.065(9) Uiso 0.273(5) 1 d D U P A 1
 C24_1 C 0.553(2) 0.0167(10) 0.0926(8) 0.050(6) Uiso 0.273(5) 1 d D U P A 1
 C25_1 C 0.544(3) 0.0510(11) 0.0457(8) 0.059(8) Uiso 0.273(5) 1 d D U P A 1
 H25_1 H 0.521406 0.030884 0.020420 0.071 Uiso 0.273(5) 1 calc R . P A 1
 C26_1 C 0.5674(15) 0.1157(10) 0.0362(5) 0.056(7) Uiso 0.273(5) 1 d D U P A 1
 H26_1 H 0.560575 0.137997 0.004595 0.067 Uiso 0.273(5) 1 calc DR . P A 1
 C27_1 C 0.601(2) 0.1479(10) 0.0731(6) 0.058(7) Uiso 0.273(5) 1 d D U P A 1
 C28_1 C 0.618(3) 0.1100(10) 0.1196(7) 0.048(6) Uiso 0.273(5) 1 d D U P A 1
 C29_1 C 0.652(3) 0.1392(9) 0.1594(8) 0.044(6) Uiso 0.273(5) 1 d D U P A 1
 C30_1 C 0.674(2) 0.0995(8) 0.2038(7) 0.041(6) Uiso 0.273(5) 1 d D U P A 1
 C31_1 C 0.649(3) 0.0342(11) 0.2120(9) 0.046(6) Uiso 0.273(5) 1 d D U P A 1
 H31_1 H 0.658012 0.009284 0.242331 0.055 Uiso 0.273(5) 1 calc R . P A 1
 C32_1 C 0.610(3) 0.0073(11) 0.1759(8) 0.041(6) Uiso 0.273(5) 1 d D U P A 1
 C33_1 C 0.594(2) 0.0442(10) 0.1290(8) 0.045(6) Uiso 0.273(5) 1 d D U P A 1
 C34_1 C 0.586(2) -0.0619(10) 0.1864(8) 0.046(6) Uiso 0.273(5) 1 d D U P A 1
 O35_1 O 0.600(3) -0.0963(12) 0.2253(9) 0.058(9) Uiso 0.273(5) 1 d D U P A 1
 C36_1 C 0.7078(17) 0.1313(6) 0.2433(8) 0.051(6) Uiso 0.273(5) 1 d D U P A 1
 N41_1 N 0.9772(17) -0.1104(8) 0.3154(8) 0.072(7) Uiso 0.273(5) 1 d D U P A 1
 C57_1 C 1.027(2) -0.1797(11) 0.3016(11) 0.156(17) Uiso 0.273(5) 1 d D U P A 1
 H57A_1 H 0.992864 -0.213871 0.315111 0.235 Uiso 0.273(5) 1 calc GR . P A 1
 H57B_1 H 1.082520 -0.187589 0.315889 0.235 Uiso 0.273(5) 1 calc DGR . P A 1
 H57C_1 H 1.039276 -0.182101 0.265032 0.235 Uiso 0.273(5) 1 calc GR . P A 1
 C42_1 C 0.9874(17) -0.0882(8) 0.3628(8) 0.067(7) Uiso 0.273(5) 1 d D U P A 1
 O43_1 O 1.037(2) -0.1220(11) 0.3906(10) 0.048(8) Uiso 0.273(5) 1 d D U P A 1
 C44_1 C 0.937(2) -0.0196(11) 0.3756(9) 0.059(7) Uiso 0.273(5) 1 d D U P A 1
 C45_1 C 0.944(2) 0.0066(8) 0.4220(9) 0.065(8) Uiso 0.273(5) 1 d D U P A 1
 H45_1 H 0.974669 -0.020192 0.445931 0.078 Uiso 0.273(5) 1 calc R . P A 1
 C46_1 C 0.9031(13) 0.0732(7) 0.4327(6) 0.055(7) Uiso 0.273(5) 1 d D U P A 1
 C47_1 C 0.8352(15) 0.1096(8) 0.4057(7) 0.042(6) Uiso 0.273(5) 1 d D U P A 1
 C48_1 C 0.833(2) 0.0835(9) 0.3563(7) 0.052(6) Uiso 0.273(5) 1 d D U P A 1
 C49_1 C 0.790(2) 0.1259(9) 0.3176(7) 0.042(6) Uiso 0.273(5) 1 d D U P A 1
 C50_1 C 0.776(2) 0.0958(10) 0.2726(8) 0.040(6) Uiso 0.273(5) 1 d D U P A 1
 C51_1 C 0.822(2) 0.0294(10) 0.2609(8) 0.044(6) Uiso 0.273(5) 1 d D U P A 1
 H51_1 H 0.816626 0.010738 0.230368 0.053 Uiso 0.273(5) 1 calc R . P A 1
 C52_1 C 0.876(2) -0.0077(11) 0.2939(8) 0.049(6) Uiso 0.273(5) 1 d D U P A 1
 C53_1 C 0.880(2) 0.0179(11) 0.3427(8) 0.060(6) Uiso 0.273(5) 1 d D U P A 1
 C54_1 C 0.927(2) -0.0758(10) 0.2789(8) 0.049(7) Uiso 0.273(5) 1 d D U P A 1
 O55_1 O 0.925(2) -0.1007(11) 0.2381(8) 0.066(10) Uiso 0.273(5) 1 d D U P A 1
 Br56_1 Br 0.9561(6) 0.1101(3) 0.4860(3) 0.076(3) Uiso 0.273(5) 1 d D U P A 1
 N61_1 N 0.6134(19) 0.4210(8) 0.4071(7) 0.045(7) Uiso 0.273(5) 1 d D U P A 1
 C77_1 C 0.567(3) 0.4927(9) 0.4171(10) 0.126(17) Uiso 0.273(5) 1 d D U P A 1
 H77A_1 H 0.609233 0.523251 0.410530 0.189 Uiso 0.273(5) 1 calc GR . P A 1
 H77B_1 H 0.540427 0.495313 0.452105 0.189 Uiso 0.273(5) 1 calc DGR . P A 1
 H77C_1 H 0.521910 0.505278 0.394909 0.189 Uiso 0.273(5) 1 calc GR . P A 1
 C62_1 C 0.6501(18) 0.3845(8) 0.4479(6) 0.072(9) Uiso 0.273(5) 1 d D U P A 1
 O63_1 O 0.641(2) 0.4079(11) 0.4904(7) 0.056(9) Uiso 0.273(5) 1 d D U P A 1
 C64_1 C 0.699(3) 0.3147(10) 0.4362(7) 0.049(7) Uiso 0.273(5) 1 d D U P A 1
 C65_1 C 0.736(3) 0.2733(11) 0.4749(7) 0.052(8) Uiso 0.273(5) 1 d D U P A 1
 H65_1 H 0.733040 0.290397 0.507167 0.063 Uiso 0.273(5) 1 calc R . P A 1
 C66_1 C 0.7769(12) 0.2065(9) 0.4656(5) 0.047(7) Uiso 0.273(5) 1 d D U P A 1
 H66_1 H 0.801360 0.179946 0.492077 0.056 Uiso 0.273(5) 1 calc DR . P A 1
 C67_1 C 0.783(2) 0.1773(9) 0.4180(6) 0.041(6) Uiso 0.273(5) 1 d D U P A 1
 C68_1 C 0.743(3) 0.2190(9) 0.3783(6) 0.051(7) Uiso 0.273(5) 1 d D U P A 1
 C69_1 C 0.747(2) 0.1942(9) 0.3282(7) 0.039(6) Uiso 0.273(5) 1 d D U P A 1
 C70_1 C 0.702(2) 0.2347(8) 0.2904(6) 0.041(6) Uiso 0.273(5) 1 d D U P A 1
 C71_1 C 0.664(3) 0.3033(9) 0.3009(7) 0.047(7) Uiso 0.273(5) 1 d D U P A 1
 H71_1 H 0.641005 0.331966 0.274927 0.056 Uiso 0.273(5) 1 calc R . P A 1
 C72_1 C 0.659(3) 0.3281(9) 0.3487(7) 0.052(7) Uiso 0.273(5) 1 d D U P A 1
 C73_1 C 0.701(3) 0.2876(9) 0.3880(7) 0.051(7) Uiso 0.273(5) 1 d D U P A 1
 C74_1 C 0.616(3) 0.4001(9) 0.3576(7) 0.064(8) Uiso 0.273(5) 1 d D U P A 1
 O75_1 O 0.581(3) 0.4378(11) 0.3250(9) 0.062(8) Uiso 0.273(5) 1 d D U P A 1
 C76_1 C 0.6886(18) 0.2033(6) 0.2447(5) 0.047(6) Uiso 0.273(5) 1 d D U P A 1
 N1_2 N 0.6638(16) 0.4229(7) 0.4062(6) 0.065(9) Uiso 0.265(6) 1 d D U P B 2
 C17_2 C 0.623(2) 0.4956(8) 0.4167(10) 0.16(2) Uiso 0.265(6) 1 d D U P B 2
 H17A_2 H 0.627043 0.522900 0.385383 0.246 Uiso 0.265(6) 1 calc GR . P B 2
 H17B_2 H 0.653516 0.512740 0.441000 0.246 Uiso 0.265(6) 1 calc DGR . P B 2
 H17C_2 H 0.561531 0.497738 0.430293 0.246 Uiso 0.265(6) 1 calc GR . P B 2
 C2_2 C 0.7053(17) 0.3861(7) 0.4453(6) 0.081(11) Uiso 0.265(6) 1 d D U P B 2
 O3_2 O 0.699(2) 0.4081(11) 0.4881(7) 0.083(11) Uiso 0.265(6) 1 d D U P B 2
 C4_2 C 0.748(2) 0.3150(8) 0.4330(7) 0.051(8) Uiso 0.265(6) 1 d D U P B 2
 C5_2 C 0.792(2) 0.2746(6) 0.4693(6) 0.053(9) Uiso 0.265(6) 1 d D U P B 2
 H5_2 H 0.800303 0.293370 0.499296 0.064 Uiso 0.265(6) 1 calc R . P B 2
 C6_2 C 0.8237(15) 0.2054(6) 0.4607(4) 0.052(7) Uiso 0.265(6) 1 d D U P B 2
 C7_2 C 0.8317(19) 0.1776(8) 0.4120(5) 0.040(7) Uiso 0.265(6) 1 d D U P B 2
 C8_2 C 0.782(2) 0.2192(8) 0.3757(7) 0.050(7) Uiso 0.265(6) 1 d D U P B 2
 C9_2 C 0.765(2) 0.1906(7) 0.3299(7) 0.039(6) Uiso 0.265(6) 1 d D U P B 2
 C10_2 C 0.726(2) 0.2336(8) 0.2912(6) 0.041(6) Uiso 0.265(6) 1 d D U P B 2
 C11_2 C 0.692(3) 0.3030(9) 0.3019(8) 0.045(7) Uiso 0.265(6) 1 d D U P B 2
 H11_2 H 0.665946 0.331506 0.276977 0.054 Uiso 0.265(6) 1 calc R . P B 2
 C12_2 C 0.697(2) 0.3289(8) 0.3482(7) 0.052(7) Uiso 0.265(6) 1 d D U P B 2
 C13_2 C 0.739(2) 0.2871(8) 0.3865(7) 0.054(8) Uiso 0.265(6) 1 d D U P B 2
 C14_2 C 0.655(2) 0.4010(8) 0.3584(7) 0.066(8) Uiso 0.265(6) 1 d D U P B 2
 O15_2 O 0.621(2) 0.4400(9) 0.3264(8) 0.060(9) Uiso 0.265(6) 1 d D U P B 2
 Br16_2 Br 0.8516(5) 0.1527(3) 0.5233(2) 0.047(2) Uiso 0.265(6) 1 d D U P B 2
 N21_2 N 0.9705(17) -0.1188(9) 0.3105(8) 0.070(7) Uiso 0.265(6) 1 d D U P B 2
 C37_2 C 1.013(2) -0.1894(11) 0.2950(12) 0.165(17) Uiso 0.265(6) 1 d D U P B 2
 H37A_2 H 0.982985 -0.222324 0.314773 0.247 Uiso 0.265(6) 1 calc GR . P B 2
 H37B_2 H 1.074384 -0.197370 0.301061 0.247 Uiso 0.265(6) 1 calc DGR . P B 2
 H37C_2 H 1.010414 -0.193791 0.259280 0.247 Uiso 0.265(6) 1 calc GR . P B 2
 C22_2 C 0.9993(16) -0.0954(9) 0.3528(8) 0.067(8) Uiso 0.265(6) 1 d D U P B 2
 O23_2 O 1.0585(19) -0.1292(12) 0.3744(11) 0.063(10) Uiso 0.265(6) 1 d D U P B 2
 C24_2 C 0.954(2) -0.0259(11) 0.3683(11) 0.060(7) Uiso 0.265(6) 1 d D U P B 2
 C25_2 C 0.982(2) 0.0037(12) 0.4082(11) 0.066(8) Uiso 0.265(6) 1 d D U P B 2
 H25_2 H 1.029571 -0.019352 0.424295 0.079 Uiso 0.265(6) 1 calc R . P B 2
 C26_2 C 0.9394(13) 0.0683(11) 0.4240(6) 0.053(7) Uiso 0.265(6) 1 d D U P B 2
 H26_2 H 0.954844 0.085465 0.452901 0.063 Uiso 0.265(6) 1 calc DR . P B 2
 C27_2 C 0.874(2) 0.1080(10) 0.3979(9) 0.041(6) Uiso 0.265(6) 1 d D U P B 2
 C28_2 C 0.850(2) 0.0797(9) 0.3543(10) 0.052(6) Uiso 0.265(6) 1 d D U P B 2
 C29_2 C 0.7865(19) 0.1184(7) 0.3242(8) 0.041(6) Uiso 0.265(6) 1 d D U P B 2
 C30_2 C 0.762(2) 0.0893(7) 0.2814(8) 0.038(6) Uiso 0.265(6) 1 d D U P B 2
 C31_2 C 0.799(3) 0.0199(10) 0.2714(12) 0.045(6) Uiso 0.265(6) 1 d D U P B 2
 H31_2 H 0.777382 -0.001674 0.246568 0.054 Uiso 0.265(6) 1 calc R . P B 2
 C32_2 C 0.864(2) -0.0159(11) 0.2974(11) 0.051(6) Uiso 0.265(6) 1 d D U P B 2
 C33_2 C 0.889(2) 0.0123(10) 0.3405(11) 0.061(6) Uiso 0.265(6) 1 d D U P B 2
 C34_2 C 0.908(2) -0.0850(10) 0.2804(10) 0.047(7) Uiso 0.265(6) 1 d D U P B 2
 O35_2 O 0.891(3) -0.1106(12) 0.2430(11) 0.051(9) Uiso 0.265(6) 1 d D U P B 2
 C36_2 C 0.721(2) 0.1337(7) 0.2426(9) 0.052(6) Uiso 0.265(6) 1 d D U P B 2
 N41_2 N 0.5035(17) -0.0548(9) 0.1583(8) 0.048(6) Uiso 0.265(6) 1 d D U P B 2
 C57_2 C 0.464(2) -0.1185(12) 0.1706(12) 0.194(19) Uiso 0.265(6) 1 d D U P B 2
 H57A_2 H 0.503974 -0.156498 0.155035 0.291 Uiso 0.265(6) 1 calc GR . P B 2
 H57B_2 H 0.408374 -0.113121 0.157680 0.291 Uiso 0.265(6) 1 calc DGR . P B 2
 H57C_2 H 0.455968 -0.126605 0.207080 0.291 Uiso 0.265(6) 1 calc GR . P B 2
 C42_2 C 0.4866(17) -0.0208(9) 0.1121(8) 0.060(7) Uiso 0.265(6) 1 d D U P B 2
 O43_2 O 0.445(3) -0.0432(14) 0.0829(11) 0.063(9) Uiso 0.265(6) 1 d D U P B 2
 C44_2 C 0.530(2) 0.0399(12) 0.0994(10) 0.048(7) Uiso 0.265(6) 1 d D U P B 2
 C45_2 C 0.515(2) 0.0782(9) 0.0550(10) 0.058(7) Uiso 0.265(6) 1 d D U P B 2
 H45_2 H 0.487942 0.061208 0.030212 0.069 Uiso 0.265(6) 1 calc R . P B 2
 C46_2 C 0.5395(13) 0.1424(7) 0.0475(7) 0.055(7) Uiso 0.265(6) 1 d D U P B 2
 C47_2 C 0.6029(16) 0.1624(9) 0.0747(8) 0.057(7) Uiso 0.265(6) 1 d D U P B 2
 C48_2 C 0.617(2) 0.1231(11) 0.1216(8) 0.048(6) Uiso 0.265(6) 1 d D U P B 2
 C49_2 C 0.655(3) 0.1498(11) 0.1611(9) 0.042(6) Uiso 0.265(6) 1 d D U P B 2
 C50_2 C 0.676(2) 0.1082(11) 0.2050(9) 0.041(6) Uiso 0.265(6) 1 d D U P B 2
 C51_2 C 0.641(3) 0.0466(14) 0.2146(11) 0.047(6) Uiso 0.265(6) 1 d D U P B 2
 H51_2 H 0.651651 0.020079 0.244123 0.056 Uiso 0.265(6) 1 calc R . P B 2
 C52_2 C 0.592(3) 0.0256(14) 0.1810(9) 0.041(6) Uiso 0.265(6) 1 d D U P B 2
 C53_2 C 0.582(2) 0.0616(12) 0.1330(9) 0.047(6) Uiso 0.265(6) 1 d D U P B 2
 C54_2 C 0.553(2) -0.0374(12) 0.1943(9) 0.047(7) Uiso 0.265(6) 1 d D U P B 2
 O55_2 O 0.566(2) -0.0735(13) 0.2326(9) 0.056(9) Uiso 0.265(6) 1 d D U P B 2
 Br56_2 Br 0.4717(6) 0.2002(4) -0.0020(3) 0.086(3) Uiso 0.265(6) 1 d D U P B 2
 N61_2 N 0.8011(16) 0.4246(9) 0.0804(6) 0.059(9) Uiso 0.265(6) 1 d D U P B 2
 C77_2 C 0.846(2) 0.4860(13) 0.0711(10) 0.19(4) Uiso 0.265(6) 1 d D U P B 2
 H77A_2 H 0.837835 0.510651 0.102014 0.286 Uiso 0.265(6) 1 calc GR . P B 2
 H77B_2 H 0.820839 0.515094 0.044556 0.286 Uiso 0.265(6) 1 calc DGR . P B 2
 H77C_2 H 0.908317 0.471482 0.060806 0.286 Uiso 0.265(6) 1 calc GR . P B 2
 C62_2 C 0.7714(15) 0.4023(10) 0.0380(6) 0.078(9) Uiso 0.265(6) 1 d D U P B 2
 O63_2 O 0.789(2) 0.4272(13) -0.0047(7) 0.083(12) Uiso 0.265(6) 1 d D U P B 2
 C64_2 C 0.731(2) 0.3394(13) 0.0476(6) 0.064(8) Uiso 0.265(6) 1 d D U P B 2
 C65_2 C 0.694(3) 0.3149(16) 0.0086(6) 0.087(8) Uiso 0.265(6) 1 d D U P B 2
 H65_2 H 0.703938 0.333163 -0.024616 0.104 Uiso 0.265(6) 1 calc R . P B 2
 C66_2 C 0.6439(16) 0.2630(13) 0.0189(6) 0.083(8) Uiso 0.265(6) 1 d D U P B 2
 H66_2 H 0.611235 0.253004 -0.005953 0.099 Uiso 0.265(6) 1 calc DR . P B 2
 C67_2 C 0.641(2) 0.2254(12) 0.0656(6) 0.056(7) Uiso 0.265(6) 1 d D U P B 2
 C68_2 C 0.671(2) 0.2535(12) 0.1073(6) 0.051(7) Uiso 0.265(6) 1 d D U P B 2
 C69_2 C 0.672(2) 0.2183(10) 0.1564(6) 0.044(6) Uiso 0.265(6) 1 d D U P B 2
 C70_2 C 0.705(2) 0.2460(10) 0.1970(6) 0.047(6) Uiso 0.265(6) 1 d D U P B 2
 C71_2 C 0.741(3) 0.3071(14) 0.1870(7) 0.045(7) Uiso 0.265(6) 1 d D U P B 2
 H71_2 H 0.761604 0.325825 0.213322 0.054 Uiso 0.265(6) 1 calc R . P B 2
 C72_2 C 0.745(2) 0.3393(13) 0.1394(6) 0.048(7) Uiso 0.265(6) 1 d D U P B 2
 C73_2 C 0.717(2) 0.3104(13) 0.0975(6) 0.054(7) Uiso 0.265(6) 1 d D U P B 2
 C74_2 C 0.795(2) 0.3974(12) 0.1303(7) 0.040(8) Uiso 0.265(6) 1 d D U P B 2
 O75_2 O 0.821(2) 0.4235(13) 0.1648(8) 0.069(10) Uiso 0.265(6) 1 d D U P B 2
 C76_2 C 0.719(2) 0.2045(7) 0.2432(6) 0.046(6) Uiso 0.265(6) 1 d D U P B 2
 N1_3 N 0.532(2) -0.0547(10) 0.1422(8) 0.048(6) Uiso 0.224(6) 1 d D U P C 3
 C17_3 C 0.496(3) -0.1203(13) 0.1514(12) 0.192(18) Uiso 0.224(6) 1 d D U P C 3
 H17A_3 H 0.530415 -0.150172 0.174094 0.288 Uiso 0.224(6) 1 calc GR . P C 3
 H17B_3 H 0.499869 -0.141806 0.119423 0.288 Uiso 0.224(6) 1 calc DGR . P C 3
 H17C_3 H 0.435427 -0.110827 0.166543 0.288 Uiso 0.224(6) 1 calc GR . P C 3
 C2_3 C 0.5158(18) -0.0187(9) 0.0966(8) 0.056(7) Uiso 0.224(6) 1 d D U P C 3
 O3_3 O 0.478(2) -0.0407(12) 0.0652(9) 0.031(8) Uiso 0.224(6) 1 d D U P C 3
 C4_3 C 0.552(3) 0.0461(12) 0.0882(9) 0.046(7) Uiso 0.224(6) 1 d D U P C 3
 C5_3 C 0.540(3) 0.0849(11) 0.0438(9) 0.057(7) Uiso 0.224(6) 1 d D U P C 3
 H5_3 H 0.513800 0.068886 0.018429 0.068 Uiso 0.224(6) 1 calc R . P C 3
 C6_3 C 0.5685(16) 0.1483(8) 0.0367(7) 0.055(7) Uiso 0.224(6) 1 d D U P C 3
 C7_3 C 0.623(2) 0.1700(12) 0.0688(8) 0.056(6) Uiso 0.224(6) 1 d D U P C 3
 C8_3 C 0.632(3) 0.1302(12) 0.1159(8) 0.046(7) Uiso 0.224(6) 1 d D U P C 3
 C9_3 C 0.676(3) 0.1521(10) 0.1549(8) 0.042(6) Uiso 0.224(6) 1 d D U P C 3
 C10_3 C 0.691(2) 0.1102(9) 0.1995(8) 0.041(6) Uiso 0.224(6) 1 d D U P C 3
 C11_3 C 0.662(3) 0.0461(13) 0.2048(10) 0.046(7) Uiso 0.224(6) 1 d D U P C 3
 H11_3 H 0.675417 0.016683 0.232457 0.055 Uiso 0.224(6) 1 calc R . P C 3
 C12_3 C 0.613(3) 0.0270(13) 0.1699(9) 0.039(6) Uiso 0.224(6) 1 d D U P C 3
 C13_3 C 0.602(3) 0.0665(12) 0.1238(9) 0.045(6) Uiso 0.224(6) 1 d D U P C 3
 C14_3 C 0.577(3) -0.0377(13) 0.1803(9) 0.043(7) Uiso 0.224(6) 1 d D U P C 3
 O15_3 O 0.590(3) -0.0751(15) 0.2180(11) 0.043(8) Uiso 0.224(6) 1 d D U P C 3
 Br16_3 Br 0.5222(9) 0.2018(5) -0.0216(4) 0.107(4) Uiso 0.224(6) 1 d D U P C 3
 N21_3 N 0.7654(19) 0.4532(9) 0.0929(8) 0.054(7) Uiso 0.224(6) 1 d D U P C 3
 C37_3 C 0.791(3) 0.5227(11) 0.0889(11) 0.153(19) Uiso 0.224(6) 1 d D U P C 3
 H37A_3 H 0.739208 0.556873 0.095037 0.229 Uiso 0.224(6) 1 calc GR . P C 3
 H37B_3 H 0.821310 0.530365 0.055255 0.229 Uiso 0.224(6) 1 calc DGR . P C 3
 H37C_3 H 0.830275 0.525388 0.113910 0.229 Uiso 0.224(6) 1 calc GR . P C 3
 C22_3 C 0.7417(19) 0.4313(9) 0.0485(7) 0.072(7) Uiso 0.224(6) 1 d D U P C 3
 O23_3 O 0.741(3) 0.4669(13) 0.0092(8) 0.074(11) Uiso 0.224(6) 1 d D U P C 3
 C24_3 C 0.712(3) 0.3637(12) 0.0539(7) 0.065(8) Uiso 0.224(6) 1 d D U P C 3
 C25_3 C 0.691(3) 0.3356(13) 0.0112(7) 0.088(9) Uiso 0.224(6) 1 d D U P C 3
 H25_3 H 0.689467 0.361108 -0.019541 0.106 Uiso 0.224(6) 1 calc R . P C 3
 C26_3 C 0.6723(16) 0.2690(11) 0.0142(5) 0.082(7) Uiso 0.224(6) 1 d D U P C 3
 H26_3 H 0.663647 0.249629 -0.015445 0.098 Uiso 0.224(6) 1 calc DR . P C 3
 C27_3 C 0.666(2) 0.2308(12) 0.0606(6) 0.056(8) Uiso 0.224(6) 1 d D U P C 3
 C28_3 C 0.692(3) 0.2582(11) 0.1039(6) 0.052(7) Uiso 0.224(6) 1 d D U P C 3
 C29_3 C 0.695(3) 0.2200(11) 0.1515(6) 0.043(7) Uiso 0.224(6) 1 d D U P C 3
 C30_3 C 0.720(3) 0.2477(11) 0.1945(6) 0.046(7) Uiso 0.224(6) 1 d D U P C 3
 C31_3 C 0.748(3) 0.3125(13) 0.1883(8) 0.045(7) Uiso 0.224(6) 1 d D U P C 3
 H31_3 H 0.771540 0.328656 0.214725 0.054 Uiso 0.224(6) 1 calc R . P C 3
 C32_3 C 0.740(3) 0.3516(11) 0.1440(7) 0.047(7) Uiso 0.224(6) 1 d D U P C 3
 C33_3 C 0.711(3) 0.3257(11) 0.1009(7) 0.054(7) Uiso 0.224(6) 1 d D U P C 3
 C34_3 C 0.767(3) 0.4200(11) 0.1408(8) 0.038(7) Uiso 0.224(6) 1 d D U P C 3
 O35_3 O 0.788(3) 0.4455(12) 0.1770(9) 0.046(9) Uiso 0.224(6) 1 d D U P C 3
 C36_3 C 0.721(2) 0.2082(7) 0.2425(5) 0.047(6) Uiso 0.224(6) 1 d D U P C 3
 N41_3 N 0.6115(19) 0.4043(10) 0.4189(7) 0.052(8) Uiso 0.224(6) 1 d D U P C 3
 C57_3 C 0.555(3) 0.4710(13) 0.4335(11) 0.137(19) Uiso 0.224(6) 1 d D U P C 3
 H57A_3 H 0.552778 0.501870 0.404057 0.206 Uiso 0.224(6) 1 calc GR . P C 3
 H57B_3 H 0.578971 0.490365 0.459702 0.206 Uiso 0.224(6) 1 calc DGR . P C 3
 H57C_3 H 0.495626 0.463676 0.446186 0.206 Uiso 0.224(6) 1 calc GR . P C 3
 C42_3 C 0.6533(17) 0.3665(10) 0.4576(7) 0.076(10) Uiso 0.224(6) 1 d D U P C 3
 O43_3 O 0.642(2) 0.3864(13) 0.5012(7) 0.052(10) Uiso 0.224(6) 1 d D U P C 3
 C44_3 C 0.710(3) 0.3009(13) 0.4421(7) 0.051(8) Uiso 0.224(6) 1 d D U P C 3
 C45_3 C 0.750(2) 0.2580(14) 0.4783(6) 0.052(9) Uiso 0.224(6) 1 d D U P C 3
 H45_3 H 0.736349 0.267489 0.512842 0.062 Uiso 0.224(6) 1 calc R . P C 3
 C46_3 C 0.8120(14) 0.2006(10) 0.4633(5) 0.053(8) Uiso 0.224(6) 1 d D U P C 3
 C47_3 C 0.819(2) 0.1718(11) 0.4150(6) 0.040(7) Uiso 0.224(6) 1 d D U P C 3
 C48_3 C 0.774(3) 0.2162(12) 0.3778(7) 0.051(7) Uiso 0.224(6) 1 d D U P C 3
 C49_3 C 0.777(2) 0.1941(9) 0.3265(6) 0.040(6) Uiso 0.224(6) 1 d D U P C 3
 C50_3 C 0.732(2) 0.2369(8) 0.2900(6) 0.041(6) Uiso 0.224(6) 1 d D U P C 3
 C51_3 C 0.682(3) 0.3013(13) 0.3048(7) 0.046(7) Uiso 0.224(6) 1 d D U P C 3
 H51_3 H 0.656047 0.330816 0.280344 0.056 Uiso 0.224(6) 1 calc R . P C 3
 C52_3 C 0.672(3) 0.3208(13) 0.3544(7) 0.051(7) Uiso 0.224(6) 1 d D U P C 3
 C53_3 C 0.719(3) 0.2793(13) 0.3915(7) 0.052(7) Uiso 0.224(6) 1 d D U P C 3
 C54_3 C 0.617(3) 0.3880(12) 0.3679(8) 0.064(8) Uiso 0.224(6) 1 d D U P C 3
 O55_3 O 0.580(3) 0.4273(14) 0.3370(9) 0.066(9) Uiso 0.224(6) 1 d D U P C 3
 Br56_3 Br 0.8903(9) 0.1690(6) 0.5161(4) 0.103(4) Uiso 0.224(6) 1 d D U P C 3
 N61_3 N 0.9365(19) -0.1286(8) 0.3256(10) 0.070(7) Uiso 0.224(6) 1 d D U P C 3
 C77_3 C 0.964(3) -0.2033(9) 0.3163(14) 0.15(2) Uiso 0.224(6) 1 d D U P C 3
 H77A_3 H 0.923373 -0.228419 0.336701 0.225 Uiso 0.224(6) 1 calc GR . P C 3
 H77B_3 H 1.022724 -0.218489 0.325573 0.225 Uiso 0.224(6) 1 calc DGR . P C 3
 H77C_3 H 0.964231 -0.210986 0.280747 0.225 Uiso 0.224(6) 1 calc GR . P C 3
 C62_3 C 0.9666(19) -0.1051(9) 0.3674(9) 0.067(8) Uiso 0.224(6) 1 d D U P C 3
 O63_3 O 1.014(2) -0.1432(11) 0.3940(12) 0.050(9) Uiso 0.224(6) 1 d D U P C 3
 C64_3 C 0.935(3) -0.0313(9) 0.3771(11) 0.059(7) Uiso 0.224(6) 1 d D U P C 3
 C65_3 C 0.968(3) -0.0011(11) 0.4149(13) 0.066(8) Uiso 0.224(6) 1 d D U P C 3
 H65_3 H 1.008252 -0.027269 0.434486 0.079 Uiso 0.224(6) 1 calc R . P C 3
 C66_3 C 0.9404(17) 0.0680(11) 0.4236(8) 0.053(8) Uiso 0.224(6) 1 d D U P C 3
 H66_3 H 0.964394 0.087373 0.448449 0.063 Uiso 0.224(6) 1 calc DR . P C 3
 C67_3 C 0.8781(19) 0.1097(11) 0.3963(8) 0.040(7) Uiso 0.224(6) 1 d D U P C 3
 C68_3 C 0.863(2) 0.0826(8) 0.3497(8) 0.052(7) Uiso 0.224(6) 1 d D U P C 3
 C69_3 C 0.809(2) 0.1238(8) 0.3156(9) 0.042(6) Uiso 0.224(6) 1 d D U P C 3
 C70_3 C 0.776(3) 0.0935(8) 0.2767(11) 0.040(6) Uiso 0.224(6) 1 d D U P C 3
 C71_3 C 0.804(3) 0.0226(9) 0.2691(14) 0.045(6) Uiso 0.224(6) 1 d D U P C 3
 H71_3 H 0.788063 0.003235 0.241331 0.054 Uiso 0.224(6) 1 calc R . P C 3
 C72_3 C 0.855(3) -0.0179(9) 0.3019(12) 0.051(7) Uiso 0.224(6) 1 d D U P C 3
 C73_3 C 0.881(3) 0.0103(8) 0.3444(11) 0.061(7) Uiso 0.224(6) 1 d D U P C 3
 C74_3 C 0.885(3) -0.0914(9) 0.2907(11) 0.048(7) Uiso 0.224(6) 1 d D U P C 3
 O75_3 O 0.864(2) -0.1182(11) 0.2550(11) 0.048(11) Uiso 0.224(6) 1 d D U P C 3
 C76_3 C 0.725(2) 0.1370(7) 0.2411(9) 0.051(6) Uiso 0.224(6) 1 d D U P C 3
 N1_4 N 0.734(2) 0.4485(10) 0.0801(8) 0.058(7) Uiso 0.237(5) 1 d D U P D 4
 C17_4 C 0.765(3) 0.5159(14) 0.0706(11) 0.148(18) Uiso 0.237(5) 1 d D U P D 4
 H17A_4 H 0.764325 0.536268 0.102736 0.221 Uiso 0.237(5) 1 calc GR . P D 4
 H17B_4 H 0.726383 0.545571 0.050086 0.221 Uiso 0.237(5) 1 calc DGR . P D 4
 H17C_4 H 0.824284 0.508902 0.052971 0.221 Uiso 0.237(5) 1 calc GR . P D 4
 C2_4 C 0.701(2) 0.4249(10) 0.0395(7) 0.076(9) Uiso 0.237(5) 1 d D U P D 4
 O3_4 O 0.691(3) 0.4597(13) 0.0003(9) 0.068(11) Uiso 0.237(5) 1 d D U P D 4
 C4_4 C 0.668(3) 0.3587(12) 0.0500(7) 0.064(8) Uiso 0.237(5) 1 d D U P D 4
 C5_4 C 0.638(3) 0.3295(9) 0.0110(6) 0.086(9) Uiso 0.237(5) 1 d D U P D 4
 H5_4 H 0.631048 0.353547 -0.019964 0.104 Uiso 0.237(5) 1 calc R . P D 4
 C6_4 C 0.6185(18) 0.2632(8) 0.0185(4) 0.082(8) Uiso 0.237(5) 1 d D U P D 4
 C7_4 C 0.603(2) 0.2329(10) 0.0681(4) 0.060(8) Uiso 0.237(5) 1 d D U P D 4
 C8_4 C 0.643(3) 0.2603(11) 0.1068(7) 0.053(7) Uiso 0.237(5) 1 d D U P D 4
 C9_4 C 0.654(3) 0.2239(10) 0.1550(7) 0.046(6) Uiso 0.237(5) 1 d D U P D 4
 C10_4 C 0.691(2) 0.2521(9) 0.1934(6) 0.048(6) Uiso 0.237(5) 1 d D U P D 4
 C11_4 C 0.714(3) 0.3183(13) 0.1841(8) 0.045(7) Uiso 0.237(5) 1 d D U P D 4
 H11_4 H 0.734704 0.338465 0.209746 0.054 Uiso 0.237(5) 1 calc R . P D 4
 C12_4 C 0.705(3) 0.3530(12) 0.1379(8) 0.046(7) Uiso 0.237(5) 1 d D U P D 4
 C13_4 C 0.674(3) 0.3235(12) 0.0977(7) 0.052(7) Uiso 0.237(5) 1 d D U P D 4
 C14_4 C 0.741(3) 0.4179(13) 0.1285(8) 0.037(7) Uiso 0.237(5) 1 d D U P D 4
 O15_4 O 0.773(3) 0.4433(15) 0.1609(10) 0.050(9) Uiso 0.237(5) 1 d D U P D 4
 Br16_4 Br 0.6217(10) 0.2174(6) -0.0457(4) 0.127(4) Uiso 0.237(5) 1 d D U P D 4
 N21_4 N 0.523(2) -0.0660(10) 0.1551(10) 0.050(6) Uiso 0.237(5) 1 d D U P D 4
 C37_4 C 0.498(3) -0.1354(13) 0.1657(14) 0.200(18) Uiso 0.237(5) 1 d D U P D 4
 H37A_4 H 0.542097 -0.168809 0.147590 0.300 Uiso 0.237(5) 1 calc GR . P D 4
 H37B_4 H 0.441540 -0.135501 0.154509 0.300 Uiso 0.237(5) 1 calc DGR . P D 4
 H37C_4 H 0.494680 -0.146446 0.201785 0.300 Uiso 0.237(5) 1 calc GR . P D 4
 C22_4 C 0.496(2) -0.0313(10) 0.1111(10) 0.058(7) Uiso 0.237(5) 1 d D U P D 4
 O23_4 O 0.455(3) -0.0564(15) 0.0827(13) 0.063(10) Uiso 0.237(5) 1 d D U P D 4
 C24_4 C 0.526(3) 0.0358(12) 0.0997(10) 0.048(7) Uiso 0.237(5) 1 d D U P D 4
 C25_4 C 0.497(3) 0.0765(13) 0.0586(11) 0.058(7) Uiso 0.237(5) 1 d D U P D 4
 H25_4 H 0.460660 0.061138 0.038044 0.070 Uiso 0.237(5) 1 calc R . P D 4
 C26_4 C 0.5223(15) 0.1405(11) 0.0479(6) 0.054(7) Uiso 0.237(5) 1 d D U P D 4
 H26_4 H 0.509048 0.164464 0.017710 0.065 Uiso 0.237(5) 1 calc DR . P D 4
 C27_4 C 0.567(2) 0.1697(11) 0.0814(8) 0.058(7) Uiso 0.237(5) 1 d D U P D 4
 C28_4 C 0.592(3) 0.1297(11) 0.1257(9) 0.049(7) Uiso 0.237(5) 1 d D U P D 4
 C29_4 C 0.639(3) 0.1549(10) 0.1612(10) 0.042(6) Uiso 0.237(5) 1 d D U P D 4
 C30_4 C 0.668(3) 0.1133(11) 0.2033(11) 0.041(6) Uiso 0.237(5) 1 d D U P D 4
 C31_4 C 0.644(3) 0.0477(14) 0.2118(13) 0.047(6) Uiso 0.237(5) 1 d D U P D 4
 H31_4 H 0.659597 0.020977 0.240364 0.056 Uiso 0.237(5) 1 calc R . P D 4
 C32_4 C 0.597(3) 0.0231(12) 0.1786(12) 0.040(6) Uiso 0.237(5) 1 d D U P D 4
 C33_4 C 0.571(3) 0.0627(11) 0.1345(10) 0.047(6) Uiso 0.237(5) 1 d D U P D 4
 C34_4 C 0.572(3) -0.0454(12) 0.1903(12) 0.045(6) Uiso 0.237(5) 1 d D U P D 4
 O35_4 O 0.593(4) -0.0821(15) 0.2269(14) 0.049(9) Uiso 0.237(5) 1 d D U P D 4
 C36_4 C 0.721(2) 0.1394(7) 0.2367(7) 0.050(6) Uiso 0.237(5) 1 d D U P D 4
 N41_4 N 0.9349(19) -0.1139(8) 0.3352(7) 0.071(7) Uiso 0.237(5) 1 d D U P D 4
 C57_4 C 0.979(3) -0.1860(9) 0.3254(11) 0.143(16) Uiso 0.237(5) 1 d D U P D 4
 H57A_4 H 0.947626 -0.205607 0.302720 0.214 Uiso 0.237(5) 1 calc GR . P D 4
 H57B_4 H 0.978867 -0.212275 0.357193 0.214 Uiso 0.237(5) 1 calc DGR . P D 4
 H57C_4 H 1.039221 -0.186459 0.309990 0.214 Uiso 0.237(5) 1 calc GR . P D 4
 C42_4 C 0.9449(17) -0.0888(7) 0.3816(7) 0.067(9) Uiso 0.237(5) 1 d D U P D 4
 O43_4 O 0.987(2) -0.1235(9) 0.4127(8) 0.043(9) Uiso 0.237(5) 1 d D U P D 4
 C44_4 C 0.902(2) -0.0170(9) 0.3899(8) 0.059(7) Uiso 0.237(5) 1 d D U P D 4
 C45_4 C 0.909(2) 0.0123(9) 0.4349(9) 0.065(9) Uiso 0.237(5) 1 d D U P D 4
 H45_4 H 0.940299 -0.013035 0.459322 0.078 Uiso 0.237(5) 1 calc R . P D 4
 C46_4 C 0.8687(15) 0.0794(7) 0.4438(6) 0.060(10) Uiso 0.237(5) 1 d D U P D 4
 C47_4 C 0.8121(19) 0.1189(10) 0.4113(7) 0.046(7) Uiso 0.237(5) 1 d D U P D 4
 C48_4 C 0.811(2) 0.0893(9) 0.3632(7) 0.052(7) Uiso 0.237(5) 1 d D U P D 4
 C49_4 C 0.761(2) 0.1272(8) 0.3252(7) 0.040(6) Uiso 0.237(5) 1 d D U P D 4
 C50_4 C 0.758(2) 0.0973(8) 0.2781(7) 0.040(6) Uiso 0.237(5) 1 d D U P D 4
 C51_4 C 0.797(3) 0.0279(10) 0.2713(10) 0.045(6) Uiso 0.237(5) 1 d D U P D 4
 H51_4 H 0.791369 0.007167 0.241572 0.054 Uiso 0.237(5) 1 calc R . P D 4
 C52_4 C 0.843(3) -0.0094(9) 0.3076(9) 0.050(7) Uiso 0.237(5) 1 d D U P D 4
 C53_4 C 0.856(2) 0.0223(9) 0.3525(8) 0.059(7) Uiso 0.237(5) 1 d D U P D 4
 C54_4 C 0.889(3) -0.0802(9) 0.2966(8) 0.049(7) Uiso 0.237(5) 1 d D U P D 4
 O55_4 O 0.888(3) -0.1076(12) 0.2567(9) 0.038(8) Uiso 0.237(5) 1 d D U P D 4
 Br56_4 Br 0.9011(6) 0.1113(4) 0.5064(3) 0.065(3) Uiso 0.237(5) 1 d D U P D 4
 N61_4 N 0.5618(16) 0.4189(8) 0.4072(7) 0.047(9) Uiso 0.237(5) 1 d D U P D 4
 C77_4 C 0.506(2) 0.4879(10) 0.4162(10) 0.12(2) Uiso 0.237(5) 1 d D U P D 4
 H77A_4 H 0.543578 0.522110 0.411438 0.174 Uiso 0.237(5) 1 calc GR . P D 4
 H77B_4 H 0.476104 0.488804 0.450565 0.174 Uiso 0.237(5) 1 calc DGR . P D 4
 H77C_4 H 0.463326 0.497013 0.392425 0.174 Uiso 0.237(5) 1 calc GR . P D 4
 C62_4 C 0.5938(16) 0.3839(8) 0.4499(6) 0.074(11) Uiso 0.237(5) 1 d D U P D 4
 O63_4 O 0.579(2) 0.4079(12) 0.4923(7) 0.082(12) Uiso 0.237(5) 1 d D U P D 4
 C64_4 C 0.653(2) 0.3173(10) 0.4391(6) 0.050(8) Uiso 0.237(5) 1 d D U P D 4
 C65_4 C 0.681(2) 0.2754(11) 0.4800(5) 0.054(10) Uiso 0.237(5) 1 d D U P D 4
 H65_4 H 0.665251 0.290165 0.513272 0.065 Uiso 0.237(5) 1 calc R . P D 4
 C66_4 C 0.7325(13) 0.2116(10) 0.4711(5) 0.043(9) Uiso 0.237(5) 1 d D U P D 4
 H66_4 H 0.752320 0.185069 0.498928 0.052 Uiso 0.237(5) 1 calc DR . P D 4
 C67_4 C 0.756(2) 0.1854(10) 0.4222(5) 0.045(8) Uiso 0.237(5) 1 d D U P D 4
 C68_4 C 0.721(2) 0.2262(9) 0.3804(5) 0.051(7) Uiso 0.237(5) 1 d D U P D 4
 C69_4 C 0.731(2) 0.1990(8) 0.3307(5) 0.039(6) Uiso 0.237(5) 1 d D U P D 4
 C70_4 C 0.697(2) 0.2398(9) 0.2894(5) 0.041(6) Uiso 0.237(5) 1 d D U P D 4
 C71_4 C 0.644(3) 0.3045(12) 0.3000(6) 0.047(7) Uiso 0.237(5) 1 d D U P D 4
 H71_4 H 0.618958 0.330679 0.273533 0.056 Uiso 0.237(5) 1 calc R . P D 4
 C72_4 C 0.629(2) 0.3296(11) 0.3482(6) 0.052(7) Uiso 0.237(5) 1 d D U P D 4
 C73_4 C 0.666(2) 0.2906(10) 0.3900(6) 0.051(8) Uiso 0.237(5) 1 d D U P D 4
 C74_4 C 0.576(2) 0.3988(10) 0.3568(7) 0.066(8) Uiso 0.237(5) 1 d D U P D 4
 O75_4 O 0.542(2) 0.4347(11) 0.3231(8) 0.074(11) Uiso 0.237(5) 1 d D U P D 4
 C76_4 C 0.711(2) 0.2111(7) 0.2392(5) 0.047(6) Uiso 0.237(5) 1 d D U P D 4
 N1_5 N 0.0107(9) 0.6322(7) 0.7313(9) 0.073(7) Uiso 0.371(4) 1 d D U P E 1
 C17_5 C 0.0002(15) 0.7032(9) 0.7076(12) 0.25(3) Uiso 0.371(4) 1 d D U P E 1
 H17A_5 H 0.002819 0.735074 0.732985 0.378 Uiso 0.371(4) 1 calc GR . P E 1
 H17B_5 H -0.056000 0.714115 0.694679 0.378 Uiso 0.371(4) 1 calc DGR . P E 1
 H17C_5 H 0.047057 0.705853 0.680032 0.378 Uiso 0.371(4) 1 calc GR . P E 1
 C2_5 C -0.0665(8) 0.6121(7) 0.7558(9) 0.086(8) Uiso 0.371(4) 1 d D U P E 1
 O3_5 O -0.1381(10) 0.6498(9) 0.7578(12) 0.089(9) Uiso 0.371(4) 1 d D U P E 1
 C4_5 C -0.0547(7) 0.5422(8) 0.7804(13) 0.071(8) Uiso 0.371(4) 1 d D U P E 1
 C5_5 C -0.1287(7) 0.5157(9) 0.8018(14) 0.079(8) Uiso 0.371(4) 1 d D U P E 1
 H5_5 H -0.184981 0.541594 0.801186 0.095 Uiso 0.371(4) 1 calc R . P E 1
 C6_5 C -0.1188(6) 0.4497(7) 0.8244(8) 0.069(7) Uiso 0.371(4) 1 d D U P E 1
 C7_5 C -0.0349(6) 0.4100(8) 0.8295(10) 0.059(7) Uiso 0.371(4) 1 d D U P E 1
 C8_5 C 0.0390(8) 0.4333(8) 0.7987(13) 0.063(7) Uiso 0.371(4) 1 d D U P E 1
 C9_5 C 0.1254(8) 0.3913(7) 0.7934(11) 0.051(7) Uiso 0.371(4) 1 d D U P E 1
 C10_5 C 0.1987(8) 0.4153(6) 0.7641(11) 0.069(7) Uiso 0.371(4) 1 d D U P E 1
 C11_5 C 0.1875(8) 0.4849(8) 0.7466(14) 0.067(7) Uiso 0.371(4) 1 d D U P E 1
 H11_5 H 0.236930 0.503863 0.733006 0.080 Uiso 0.371(4) 1 calc R . P E 1
 C12_5 C 0.1050(8) 0.5247(9) 0.7494(14) 0.072(7) Uiso 0.371(4) 1 d D U P E 1
 C13_5 C 0.0298(8) 0.5007(9) 0.7766(13) 0.068(7) Uiso 0.371(4) 1 d D U P E 1
 C14_5 C 0.0966(9) 0.5956(8) 0.7267(11) 0.060(8) Uiso 0.371(4) 1 d D U P E 1
 O15_5 O 0.1599(11) 0.6192(9) 0.7048(11) 0.064(8) Uiso 0.371(4) 1 d D U P E 1
 Br16_5 Br -0.2317(4) 0.4185(3) 0.8466(2) 0.123(3) Uiso 0.371(4) 1 d D U P E 1
 N21_5 N 0.0886(12) 0.0907(6) 0.8898(8) 0.063(6) Uiso 0.371(4) 1 d D U P E 1
 C37_5 C 0.0981(19) 0.0169(7) 0.9071(12) 0.28(2) Uiso 0.371(4) 1 d D U P E 1
 H37A_5 H 0.135105 -0.010552 0.881219 0.415 Uiso 0.371(4) 1 calc GR . P E 1
 H37B_5 H 0.040714 0.003533 0.912969 0.415 Uiso 0.371(4) 1 calc DGR . P E 1
 H37C_5 H 0.124681 0.010331 0.938335 0.415 Uiso 0.371(4) 1 calc GR . P E 1
 C22_5 C 0.0120(12) 0.1327(6) 0.9110(8) 0.078(8) Uiso 0.371(4) 1 d D U P E 1
 O23_5 O -0.0429(15) 0.1108(9) 0.9422(10) 0.072(9) Uiso 0.371(4) 1 d D U P E 1
 C24_5 C 0.0034(16) 0.2057(7) 0.8931(12) 0.069(7) Uiso 0.371(4) 1 d D U P E 1
 C25_5 C -0.0671(18) 0.2529(8) 0.9148(12) 0.077(7) Uiso 0.371(4) 1 d D U P E 1
 H25_5 H -0.106139 0.239424 0.941900 0.093 Uiso 0.371(4) 1 calc R . P E 1
 C26_5 C -0.0794(8) 0.3209(8) 0.8958(5) 0.063(7) Uiso 0.371(4) 1 d D U P E 1
 H26_5 H -0.129909 0.350900 0.908396 0.076 Uiso 0.371(4) 1 calc DR . P E 1
 C27_5 C -0.0175(10) 0.3445(7) 0.8583(8) 0.047(7) Uiso 0.371(4) 1 d D U P E 1
 C28_5 C 0.0624(11) 0.2984(6) 0.8424(10) 0.046(7) Uiso 0.371(4) 1 d D U P E 1
 C29_5 C 0.1324(12) 0.3204(6) 0.8079(11) 0.053(7) Uiso 0.371(4) 1 d D U P E 1
 C30_5 C 0.2060(14) 0.2730(6) 0.7865(12) 0.064(6) Uiso 0.371(4) 1 d D U P E 1
 C31_5 C 0.2110(16) 0.2032(7) 0.8028(14) 0.056(7) Uiso 0.371(4) 1 d D U P E 1
 H31_5 H 0.260357 0.171717 0.790649 0.067 Uiso 0.371(4) 1 calc R . P E 1
 C32_5 C 0.1445(14) 0.1812(7) 0.8360(12) 0.055(7) Uiso 0.371(4) 1 d D U P E 1
 C33_5 C 0.0675(14) 0.2277(6) 0.8555(12) 0.065(7) Uiso 0.371(4) 1 d D U P E 1
 C34_5 C 0.1575(14) 0.1084(7) 0.8548(11) 0.057(7) Uiso 0.371(4) 1 d D U P E 1
 O35_5 O 0.2226(14) 0.0670(8) 0.8401(11) 0.050(7) Uiso 0.371(4) 1 d D U P E 1
 C36_5 C 0.2726(9) 0.2972(6) 0.7491(9) 0.058(6) Uiso 0.371(4) 1 d D U P E 1
 N41_5 N 0.4457(9) 0.0564(8) 0.6162(7) 0.085(8) Uiso 0.371(4) 1 d D U P E 1
 C57_5 C 0.4272(15) -0.0067(10) 0.5946(10) 0.152(17) Uiso 0.371(4) 1 d D U P E 1
 H57A_5 H 0.453181 -0.046263 0.613410 0.228 Uiso 0.371(4) 1 calc GR . P E 1
 H57B_5 H 0.452302 -0.009169 0.559233 0.228 Uiso 0.371(4) 1 calc DGR . P E 1
 H57C_5 H 0.364264 -0.005115 0.597163 0.228 Uiso 0.371(4) 1 calc GR . P E 1
 C42_5 C 0.5281(9) 0.0741(8) 0.5991(7) 0.105(10) Uiso 0.371(4) 1 d D U P E 1
 O43_5 O 0.5797(14) 0.0413(11) 0.5667(10) 0.118(11) Uiso 0.371(4) 1 d D U P E 1
 C44_5 C 0.5444(10) 0.1375(10) 0.6198(9) 0.066(8) Uiso 0.371(4) 1 d D U P E 1
 C45_5 C 0.6274(10) 0.1554(11) 0.6088(10) 0.076(10) Uiso 0.371(4) 1 d D U P E 1
 H45_5 H 0.671334 0.128837 0.587337 0.092 Uiso 0.371(4) 1 calc R . P E 1
 C46_5 C 0.6457(7) 0.2130(8) 0.6297(7) 0.082(10) Uiso 0.371(4) 1 d D U P E 1
 C47_5 C 0.5843(9) 0.2558(10) 0.6633(10) 0.076(8) Uiso 0.371(4) 1 d D U P E 1
 C48_5 C 0.4988(9) 0.2352(10) 0.6754(11) 0.064(7) Uiso 0.371(4) 1 d D U P E 1
 C49_5 C 0.4293(9) 0.2745(9) 0.7087(11) 0.052(7) Uiso 0.371(4) 1 d D U P E 1
 C50_5 C 0.3479(9) 0.2511(8) 0.7244(10) 0.062(7) Uiso 0.371(4) 1 d D U P E 1
 C51_5 C 0.3371(13) 0.1870(11) 0.7076(12) 0.074(7) Uiso 0.371(4) 1 d D U P E 1
 H51_5 H 0.286742 0.168785 0.720605 0.089 Uiso 0.371(4) 1 calc R . P E 1
 C52_5 C 0.3995(12) 0.1516(11) 0.6727(11) 0.064(7) Uiso 0.371(4) 1 d D U P E 1
 C53_5 C 0.4822(10) 0.1738(10) 0.6568(10) 0.066(7) Uiso 0.371(4) 1 d D U P E 1
 C54_5 C 0.3791(11) 0.0895(10) 0.6514(9) 0.066(8) Uiso 0.371(4) 1 d D U P E 1
 O55_5 O 0.3144(12) 0.0641(10) 0.6684(9) 0.065(9) Uiso 0.371(4) 1 d D U P E 1
 Br56_5 Br 0.7679(5) 0.2267(4) 0.6062(3) 0.168(4) Uiso 0.371(4) 1 d D U P E 1
 N61_5 N 0.5579(11) 0.5466(8) 0.7697(10) 0.096(8) Uiso 0.371(4) 1 d D U P E 1
 C77_5 C 0.5684(17) 0.6138(10) 0.7886(14) 0.30(2) Uiso 0.371(4) 1 d D U P E 1
 H77A_5 H 0.565783 0.647647 0.761042 0.456 Uiso 0.371(4) 1 calc GR . P E 1
 H77B_5 H 0.624537 0.609209 0.801412 0.456 Uiso 0.371(4) 1 calc DGR . P E 1
 H77C_5 H 0.521465 0.627718 0.815650 0.456 Uiso 0.371(4) 1 calc GR . P E 1
 C62_5 C 0.6349(10) 0.5071(8) 0.7466(9) 0.093(8) Uiso 0.371(4) 1 d D U P E 1
 O63_5 O 0.7067(12) 0.5256(12) 0.7438(13) 0.122(11) Uiso 0.371(4) 1 d D U P E 1
 C64_5 C 0.6229(9) 0.4400(10) 0.7293(13) 0.074(8) Uiso 0.371(4) 1 d D U P E 1
 C65_5 C 0.6949(9) 0.3963(11) 0.7054(13) 0.100(9) Uiso 0.371(4) 1 d D U P E 1
 H65_5 H 0.750391 0.409432 0.699176 0.120 Uiso 0.371(4) 1 calc R . P E 1
 C66_5 C 0.6838(7) 0.3327(10) 0.6907(8) 0.087(9) Uiso 0.371(4) 1 d D U P E 1
 H66_5 H 0.733675 0.299497 0.683166 0.104 Uiso 0.371(4) 1 calc DR . P E 1
 C67_5 C 0.6000(7) 0.3169(10) 0.6869(10) 0.067(8) Uiso 0.371(4) 1 d D U P E 1
 C68_5 C 0.5260(8) 0.3593(9) 0.7145(11) 0.068(7) Uiso 0.371(4) 1 d D U P E 1
 C69_5 C 0.4415(7) 0.3383(8) 0.7261(11) 0.060(7) Uiso 0.371(4) 1 d D U P E 1
 C70_5 C 0.3664(7) 0.3845(9) 0.7474(13) 0.063(7) Uiso 0.371(4) 1 d D U P E 1
 C71_5 C 0.3800(9) 0.4479(11) 0.7637(16) 0.068(7) Uiso 0.371(4) 1 d D U P E 1
 H71_5 H 0.331238 0.479655 0.776224 0.082 Uiso 0.371(4) 1 calc R . P E 1
 C72_5 C 0.4635(9) 0.4634(10) 0.7614(12) 0.070(7) Uiso 0.371(4) 1 d D U P E 1
 C73_5 C 0.5379(9) 0.4220(10) 0.7337(12) 0.075(8) Uiso 0.371(4) 1 d D U P E 1
 C74_5 C 0.4724(11) 0.5317(10) 0.7781(13) 0.070(7) Uiso 0.371(4) 1 d D U P E 1
 O75_5 O 0.4106(13) 0.5708(11) 0.7996(14) 0.089(9) Uiso 0.371(4) 1 d D U P E 1
 C76_5 C 0.2789(6) 0.3673(6) 0.7488(10) 0.060(6) Uiso 0.371(4) 1 d D U P E 1
 N1_6 N 0.5764(9) 0.5422(8) 0.7525(8) 0.090(7) Uiso 0.445(8) 1 d D U P F 2
 C17_6 C 0.5936(15) 0.6066(10) 0.7727(11) 0.30(2) Uiso 0.445(8) 1 d D U P F 2
 H17A_6 H 0.585996 0.642886 0.747196 0.446 Uiso 0.445(8) 1 calc GR . P F 2
 H17B_6 H 0.653199 0.599708 0.781136 0.446 Uiso 0.445(8) 1 calc DGR . P F 2
 H17C_6 H 0.552673 0.618316 0.802908 0.446 Uiso 0.445(8) 1 calc GR . P F 2
 C2_6 C 0.6484(8) 0.5030(7) 0.7246(8) 0.097(8) Uiso 0.445(8) 1 d D U P F 2
 O3_6 O 0.7226(9) 0.5177(10) 0.7196(10) 0.098(8) Uiso 0.445(8) 1 d D U P F 2
 C4_6 C 0.6301(8) 0.4380(9) 0.7067(10) 0.071(7) Uiso 0.445(8) 1 d D U P F 2
 C5_6 C 0.6958(9) 0.3987(9) 0.6753(11) 0.100(9) Uiso 0.445(8) 1 d D U P F 2
 H5_6 H 0.750496 0.412402 0.666145 0.120 Uiso 0.445(8) 1 calc R . P F 2
 C6_6 C 0.6794(6) 0.3382(7) 0.6572(7) 0.080(8) Uiso 0.445(8) 1 d D U P F 2
 C7_6 C 0.5951(7) 0.3185(9) 0.6629(9) 0.065(7) Uiso 0.445(8) 1 d D U P F 2
 C8_6 C 0.5281(8) 0.3600(9) 0.6961(10) 0.068(7) Uiso 0.445(8) 1 d D U P F 2
 C9_6 C 0.4409(8) 0.3428(8) 0.7076(10) 0.062(6) Uiso 0.445(8) 1 d D U P F 2
 C10_6 C 0.3719(7) 0.3876(7) 0.7357(10) 0.063(6) Uiso 0.445(8) 1 d D U P F 2
 C11_6 C 0.3911(9) 0.4486(10) 0.7532(13) 0.065(6) Uiso 0.445(8) 1 d D U P F 2
 H11_6 H 0.346252 0.478023 0.771895 0.078 Uiso 0.445(8) 1 calc R . P F 2
 C12_6 C 0.4742(8) 0.4651(9) 0.7432(11) 0.067(7) Uiso 0.445(8) 1 d D U P F 2
 C13_6 C 0.5434(8) 0.4227(9) 0.7131(10) 0.073(7) Uiso 0.445(8) 1 d D U P F 2
 C14_6 C 0.4902(10) 0.5292(10) 0.7637(11) 0.074(7) Uiso 0.445(8) 1 d D U P F 2
 O15_6 O 0.4325(11) 0.5669(10) 0.7895(10) 0.062(7) Uiso 0.445(8) 1 d D U P F 2
 Br16_6 Br 0.7866(4) 0.2834(4) 0.6244(3) 0.131(3) Uiso 0.445(8) 1 d D U P F 2
 N21_6 N 0.4187(10) 0.0666(7) 0.5997(6) 0.080(7) Uiso 0.445(8) 1 d D U P F 2
 C37_6 C 0.3941(15) 0.0053(9) 0.5787(9) 0.144(14) Uiso 0.445(8) 1 d D U P F 2
 H37A_6 H 0.421418 -0.035388 0.595744 0.217 Uiso 0.445(8) 1 calc GR . P F 2
 H37B_6 H 0.414276 0.003821 0.542650 0.217 Uiso 0.445(8) 1 calc DGR . P F 2
 H37C_6 H 0.330823 0.008290 0.584197 0.217 Uiso 0.445(8) 1 calc GR . P F 2
 C22_6 C 0.4992(10) 0.0841(8) 0.5779(6) 0.100(9) Uiso 0.445(8) 1 d D U P F 2
 O23_6 O 0.5460(14) 0.0523(10) 0.5432(8) 0.092(8) Uiso 0.445(8) 1 d D U P F 2
 C24_6 C 0.5223(12) 0.1448(10) 0.5995(8) 0.069(7) Uiso 0.445(8) 1 d D U P F 2
 C25_6 C 0.6018(12) 0.1663(11) 0.5805(9) 0.066(8) Uiso 0.445(8) 1 d D U P F 2
 H25_6 H 0.641843 0.140965 0.556415 0.080 Uiso 0.445(8) 1 calc R . P F 2
 C26_6 C 0.6212(8) 0.2263(10) 0.5980(6) 0.095(9) Uiso 0.445(8) 1 d D U P F 2
 H26_6 H 0.667698 0.245455 0.580199 0.114 Uiso 0.445(8) 1 calc DR . P F 2
 C27_6 C 0.5727(10) 0.2584(10) 0.6413(9) 0.072(7) Uiso 0.445(8) 1 d D U P F 2
 C28_6 C 0.4903(10) 0.2370(10) 0.6603(9) 0.064(7) Uiso 0.445(8) 1 d D U P F 2
 C29_6 C 0.4251(10) 0.2780(9) 0.6941(10) 0.052(6) Uiso 0.445(8) 1 d D U P F 2
 C30_6 C 0.3461(12) 0.2542(9) 0.7153(10) 0.062(6) Uiso 0.445(8) 1 d D U P F 2
 C31_6 C 0.3302(14) 0.1914(11) 0.6990(11) 0.073(7) Uiso 0.445(8) 1 d D U P F 2
 H31_6 H 0.280110 0.174148 0.713919 0.088 Uiso 0.445(8) 1 calc R . P F 2
 C32_6 C 0.3872(12) 0.1556(10) 0.6618(9) 0.066(7) Uiso 0.445(8) 1 d D U P F 2
 C33_6 C 0.4682(11) 0.1779(10) 0.6411(9) 0.065(7) Uiso 0.445(8) 1 d D U P F 2
 C34_6 C 0.3585(11) 0.0980(10) 0.6388(8) 0.068(7) Uiso 0.445(8) 1 d D U P F 2
 O35_6 O 0.2889(12) 0.0781(11) 0.6535(9) 0.073(8) Uiso 0.445(8) 1 d D U P F 2
 C36_6 C 0.2865(10) 0.2940(6) 0.7538(8) 0.059(6) Uiso 0.445(8) 1 d D U P F 2
 N41_6 N 0.1110(9) 0.0979(6) 0.9060(6) 0.068(6) Uiso 0.445(8) 1 d D U P F 2
 C57_6 C 0.1268(15) 0.0282(7) 0.9314(9) 0.28(2) Uiso 0.445(8) 1 d D U P F 2
 H57A_6 H 0.167411 -0.002303 0.908968 0.424 Uiso 0.445(8) 1 calc GR . P F 2
 H57B_6 H 0.071561 0.011519 0.938970 0.424 Uiso 0.445(8) 1 calc DGR . P F 2
 H57C_6 H 0.151363 0.030543 0.962655 0.424 Uiso 0.445(8) 1 calc GR . P F 2
 C42_6 C 0.0310(10) 0.1394(5) 0.9226(6) 0.078(7) Uiso 0.445(8) 1 d D U P F 2
 O43_6 O -0.0223(12) 0.1190(8) 0.9559(8) 0.086(8) Uiso 0.445(8) 1 d D U P F 2
 C44_6 C 0.0163(13) 0.2079(7) 0.8967(10) 0.070(7) Uiso 0.445(8) 1 d D U P F 2
 C45_6 C -0.0575(15) 0.2549(7) 0.9132(10) 0.076(7) Uiso 0.445(8) 1 d D U P F 2
 H45_6 H -0.098863 0.242865 0.939702 0.091 Uiso 0.445(8) 1 calc R . P F 2
 C46_6 C -0.0704(9) 0.3203(5) 0.8905(5) 0.063(6) Uiso 0.445(8) 1 d D U P F 2
 C47_6 C -0.0192(9) 0.3399(6) 0.8452(6) 0.047(6) Uiso 0.445(8) 1 d D U P F 2
 C48_6 C 0.0625(9) 0.2933(6) 0.8324(8) 0.049(6) Uiso 0.445(8) 1 d D U P F 2
 C49_6 C 0.1336(10) 0.3158(6) 0.7985(10) 0.054(6) Uiso 0.445(8) 1 d D U P F 2
 C50_6 C 0.2122(10) 0.2689(6) 0.7838(9) 0.066(6) Uiso 0.445(8) 1 d D U P F 2
 C51_6 C 0.2232(12) 0.2017(7) 0.8063(11) 0.056(6) Uiso 0.445(8) 1 d D U P F 2
 H51_6 H 0.274256 0.170728 0.796159 0.067 Uiso 0.445(8) 1 calc R . P F 2
 C52_6 C 0.1595(11) 0.1819(7) 0.8426(9) 0.055(6) Uiso 0.445(8) 1 d D U P F 2
 C53_6 C 0.0790(12) 0.2278(8) 0.8573(10) 0.065(6) Uiso 0.445(8) 1 d D U P F 2
 C54_6 C 0.1787(11) 0.1138(7) 0.8693(8) 0.060(7) Uiso 0.445(8) 1 d D U P F 2
 O55_6 O 0.2475(10) 0.0736(8) 0.8593(8) 0.079(7) Uiso 0.445(8) 1 d D U P F 2
 Br56_6 Br -0.1662(3) 0.3819(2) 0.9288(2) 0.0699(19) Uiso 0.445(8) 1 d D U P F 2
 N61_6 N 0.0197(8) 0.6202(6) 0.7077(6) 0.075(7) Uiso 0.445(8) 1 d D U P F 2
 C77_6 C 0.0108(14) 0.6875(8) 0.6783(9) 0.25(2) Uiso 0.445(8) 1 d D U P F 2
 H77A_6 H 0.009684 0.723450 0.701048 0.375 Uiso 0.445(8) 1 calc GR . P F 2
 H77B_6 H -0.043202 0.694947 0.662962 0.375 Uiso 0.445(8) 1 calc DGR . P F 2
 H77C_6 H 0.060357 0.687053 0.651917 0.375 Uiso 0.445(8) 1 calc GR . P F 2
 C62_6 C -0.0581(8) 0.6031(6) 0.7340(7) 0.086(8) Uiso 0.445(8) 1 d D U P F 2
 O63_6 O -0.1290(9) 0.6404(8) 0.7307(8) 0.078(7) Uiso 0.445(8) 1 d D U P F 2
 C64_6 C -0.0482(7) 0.5354(9) 0.7619(10) 0.069(7) Uiso 0.445(8) 1 d D U P F 2
 C65_6 C -0.1217(8) 0.5125(10) 0.7889(11) 0.079(7) Uiso 0.445(8) 1 d D U P F 2
 H65_6 H -0.178113 0.537272 0.786591 0.095 Uiso 0.445(8) 1 calc R . P F 2
 C66_6 C -0.1117(8) 0.4525(8) 0.8194(6) 0.069(6) Uiso 0.445(8) 1 d D U P F 2
 H66_6 H -0.160770 0.441799 0.840802 0.083 Uiso 0.445(8) 1 calc DR . P F 2
 C67_6 C -0.0306(7) 0.4079(7) 0.8191(9) 0.060(6) Uiso 0.445(8) 1 d D U P F 2
 C68_6 C 0.0459(7) 0.4318(7) 0.7924(10) 0.063(6) Uiso 0.445(8) 1 d D U P F 2
 C69_6 C 0.1297(7) 0.3871(6) 0.7858(10) 0.049(6) Uiso 0.445(8) 1 d D U P F 2
 C70_6 C 0.2055(7) 0.4114(7) 0.7603(11) 0.070(6) Uiso 0.445(8) 1 d D U P F 2
 C71_6 C 0.1946(8) 0.4767(9) 0.7348(11) 0.068(7) Uiso 0.445(8) 1 d D U P F 2
 H71_6 H 0.243747 0.491807 0.716404 0.082 Uiso 0.445(8) 1 calc R . P F 2
 C72_6 C 0.1133(8) 0.5179(9) 0.7368(11) 0.074(7) Uiso 0.445(8) 1 d D U P F 2
 C73_6 C 0.0361(7) 0.4947(9) 0.7630(11) 0.067(7) Uiso 0.445(8) 1 d D U P F 2
 C74_6 C 0.1051(8) 0.5827(8) 0.7051(9) 0.061(8) Uiso 0.445(8) 1 d D U P F 2
 O75_6 O 0.1680(9) 0.6035(9) 0.6800(8) 0.082(8) Uiso 0.445(8) 1 d D U P F 2
 C76_6 C 0.2890(6) 0.3645(5) 0.7541(9) 0.059(6) Uiso 0.445(8) 1 d D U P F 2
 N1_7 N 0.5854(14) 0.5145(14) 0.7747(13) 0.093(8) Uiso 0.183(8) 1 d D U P G 3
 C17_7 C 0.608(2) 0.5716(18) 0.8021(17) 0.30(3) Uiso 0.183(8) 1 d D U P G 3
 H17A_7 H 0.606508 0.611593 0.779719 0.449 Uiso 0.183(8) 1 calc GR . P G 3
 H17B_7 H 0.666019 0.558423 0.812261 0.449 Uiso 0.183(8) 1 calc DGR . P G 3
 H17C_7 H 0.565253 0.581378 0.831920 0.449 Uiso 0.183(8) 1 calc GR . P G 3
 C2_7 C 0.6555(12) 0.4765(13) 0.7444(13) 0.095(10) Uiso 0.183(8) 1 d D U P G 3
 O3_7 O 0.7313(14) 0.487(2) 0.7422(18) 0.089(13) Uiso 0.183(8) 1 d D U P G 3
 C4_7 C 0.6309(11) 0.4220(17) 0.7158(17) 0.073(9) Uiso 0.183(8) 1 d D U P G 3
 C5_7 C 0.6957(10) 0.3825(13) 0.6840(18) 0.097(10) Uiso 0.183(8) 1 d D U P G 3
 H5_7 H 0.751283 0.395042 0.675487 0.117 Uiso 0.183(8) 1 calc R . P G 3
 C6_7 C 0.6773(7) 0.3234(10) 0.6645(12) 0.080(9) Uiso 0.183(8) 1 d D U P G 3
 C7_7 C 0.5900(7) 0.3115(14) 0.6638(14) 0.065(8) Uiso 0.183(8) 1 d D U P G 3
 C8_7 C 0.5221(9) 0.3550(14) 0.6955(15) 0.066(8) Uiso 0.183(8) 1 d D U P G 3
 C9_7 C 0.4336(10) 0.3395(12) 0.7064(14) 0.062(8) Uiso 0.183(8) 1 d D U P G 3
 C10_7 C 0.3662(9) 0.3832(11) 0.7367(15) 0.063(8) Uiso 0.183(8) 1 d D U P G 3
 C11_7 C 0.3900(12) 0.4391(18) 0.759(2) 0.066(8) Uiso 0.183(8) 1 d D U P G 3
 H11_7 H 0.345931 0.469975 0.777328 0.079 Uiso 0.183(8) 1 calc R . P G 3
 C12_7 C 0.4764(12) 0.4487(18) 0.7554(17) 0.070(8) Uiso 0.183(8) 1 d D U P G 3
 C13_7 C 0.5436(11) 0.4081(18) 0.7227(17) 0.073(8) Uiso 0.183(8) 1 d D U P G 3
 C14_7 C 0.4973(15) 0.5056(17) 0.7831(15) 0.074(9) Uiso 0.183(8) 1 d D U P G 3
 O15_7 O 0.4418(18) 0.5429(18) 0.8107(16) 0.072(11) Uiso 0.183(8) 1 d D U P G 3
 Br16_7 Br 0.7864(5) 0.2603(6) 0.6416(4) 0.050(4) Uiso 0.183(8) 1 d D U P G 3
 N21_7 N 0.3920(17) 0.0795(14) 0.5878(11) 0.084(10) Uiso 0.183(8) 1 d D U P G 3
 C37_7 C 0.361(2) 0.0242(18) 0.5626(15) 0.15(2) Uiso 0.183(8) 1 d D U P G 3
 H37A_7 H 0.320040 0.003560 0.586686 0.221 Uiso 0.183(8) 1 calc GR . P G 3
 H37B_7 H 0.410879 -0.009763 0.551179 0.221 Uiso 0.183(8) 1 calc DGR . P G 3
 H37C_7 H 0.331855 0.043526 0.533775 0.221 Uiso 0.183(8) 1 calc GR . P G 3
 C22_7 C 0.4749(17) 0.0940(14) 0.5676(10) 0.099(12) Uiso 0.183(8) 1 d D U P G 3
 O23_7 O 0.520(2) 0.063(2) 0.5318(15) 0.114(17) Uiso 0.183(8) 1 d D U P G 3
 C24_7 C 0.5026(17) 0.1509(18) 0.5919(12) 0.067(8) Uiso 0.183(8) 1 d D U P G 3
 C25_7 C 0.5854(19) 0.168(2) 0.5752(14) 0.071(9) Uiso 0.183(8) 1 d D U P G 3
 H25_7 H 0.620285 0.147452 0.547106 0.085 Uiso 0.183(8) 1 calc R . P G 3
 C26_7 C 0.6162(10) 0.2172(18) 0.6007(10) 0.088(9) Uiso 0.183(8) 1 d D U P G 3
 H26_7 H 0.673244 0.226064 0.590302 0.105 Uiso 0.183(8) 1 calc DR . P G 3
 C27_7 C 0.5644(13) 0.2532(17) 0.6413(14) 0.072(8) Uiso 0.183(8) 1 d D U P G 3
 C28_7 C 0.4804(15) 0.2340(16) 0.6594(14) 0.064(8) Uiso 0.183(8) 1 d D U P G 3
 C29_7 C 0.4200(15) 0.2721(14) 0.6975(14) 0.052(8) Uiso 0.183(8) 1 d D U P G 3
 C30_7 C 0.3392(16) 0.2501(13) 0.7176(14) 0.062(7) Uiso 0.183(8) 1 d D U P G 3
 C31_7 C 0.315(2) 0.195(2) 0.6946(17) 0.073(8) Uiso 0.183(8) 1 d D U P G 3
 H31_7 H 0.262672 0.179207 0.707828 0.087 Uiso 0.183(8) 1 calc R . P G 3
 C32_7 C 0.3668(18) 0.1634(19) 0.6536(14) 0.065(8) Uiso 0.183(8) 1 d D U P G 3
 C33_7 C 0.4523(16) 0.1803(17) 0.6362(13) 0.064(8) Uiso 0.183(8) 1 d D U P G 3
 C34_7 C 0.3343(18) 0.1092(17) 0.6286(14) 0.067(9) Uiso 0.183(8) 1 d D U P G 3
 O35_7 O 0.263(2) 0.092(2) 0.6422(16) 0.082(16) Uiso 0.183(8) 1 d D U P G 3
 C36_7 C 0.2772(13) 0.2917(9) 0.7543(12) 0.058(7) Uiso 0.183(8) 1 d D U P G 3
 N41_7 N 0.0679(17) 0.0986(9) 0.8912(14) 0.066(8) Uiso 0.183(8) 1 d D U P G 3
 C57_7 C 0.075(2) 0.0279(12) 0.9152(19) 0.28(2) Uiso 0.183(8) 1 d D U P G 3
 H57A_7 H 0.117672 -0.002941 0.893824 0.413 Uiso 0.183(8) 1 calc GR . P G 3
 H57B_7 H 0.018686 0.013559 0.918939 0.413 Uiso 0.183(8) 1 calc DGR . P G 3
 H57C_7 H 0.094884 0.027744 0.948293 0.413 Uiso 0.183(8) 1 calc GR . P G 3
 C42_7 C -0.0114(17) 0.1425(9) 0.9052(12) 0.077(9) Uiso 0.183(8) 1 d D U P G 3
 O43_7 O -0.071(2) 0.1237(13) 0.9350(16) 0.069(12) Uiso 0.183(8) 1 d D U P G 3
 C44_7 C -0.0178(18) 0.2119(10) 0.8807(15) 0.069(8) Uiso 0.183(8) 1 d D U P G 3
 C45_7 C -0.0926(19) 0.2600(8) 0.8939(14) 0.076(9) Uiso 0.183(8) 1 d D U P G 3
 H45_7 H -0.140022 0.247873 0.915984 0.092 Uiso 0.183(8) 1 calc R . P G 3
 C46_7 C -0.0965(13) 0.3267(7) 0.8738(9) 0.066(8) Uiso 0.183(8) 1 d D U P G 3
 C47_7 C -0.0384(13) 0.3445(9) 0.8309(10) 0.052(8) Uiso 0.183(8) 1 d D U P G 3
 C48_7 C 0.0436(14) 0.2970(10) 0.8221(14) 0.050(8) Uiso 0.183(8) 1 d D U P G 3
 C49_7 C 0.1183(12) 0.3164(9) 0.7895(14) 0.056(8) Uiso 0.183(8) 1 d D U P G 3
 C50_7 C 0.1982(13) 0.2687(9) 0.7806(14) 0.064(7) Uiso 0.183(8) 1 d D U P G 3
 C51_7 C 0.2007(18) 0.2007(10) 0.8008(19) 0.055(8) Uiso 0.183(8) 1 d D U P G 3
 H51_7 H 0.250659 0.168110 0.791872 0.066 Uiso 0.183(8) 1 calc R . P G 3
 C52_7 C 0.1309(17) 0.1821(10) 0.8331(17) 0.054(8) Uiso 0.183(8) 1 d D U P G 3
 C53_7 C 0.0533(16) 0.2314(10) 0.8472(15) 0.063(8) Uiso 0.183(8) 1 d D U P G 3
 C54_7 C 0.1406(18) 0.1122(11) 0.8574(17) 0.058(8) Uiso 0.183(8) 1 d D U P G 3
 O55_7 O 0.207(2) 0.0693(13) 0.849(2) 0.043(11) Uiso 0.183(8) 1 d D U P G 3
 Br56_7 Br -0.1871(9) 0.3915(6) 0.9135(6) 0.077(5) Uiso 0.183(8) 1 d D U P G 3
 N61_7 N 0.0376(15) 0.6430(8) 0.7453(12) 0.070(10) Uiso 0.183(8) 1 d D U P G 3
 C77_7 C 0.038(2) 0.7174(9) 0.7323(16) 0.07(2) Uiso 0.183(8) 1 d D U P G 3
 H77A_7 H 0.039999 0.740614 0.762893 0.111 Uiso 0.183(8) 1 calc GR . P G 3
 H77B_7 H -0.014723 0.736838 0.717580 0.111 Uiso 0.183(8) 1 calc DGR . P G 3
 H77C_7 H 0.089209 0.722427 0.708232 0.111 Uiso 0.183(8) 1 calc GR . P G 3
 C62_7 C -0.0448(14) 0.6255(9) 0.7625(12) 0.085(9) Uiso 0.183(8) 1 d D U P G 3
 O63_7 O -0.1127(16) 0.6678(12) 0.764(2) 0.113(17) Uiso 0.183(8) 1 d D U P G 3
 C64_7 C -0.0435(12) 0.5518(9) 0.7767(19) 0.071(8) Uiso 0.183(8) 1 d D U P G 3
 C65_7 C -0.1231(11) 0.5279(11) 0.790(2) 0.079(9) Uiso 0.183(8) 1 d D U P G 3
 H65_7 H -0.176660 0.556772 0.787020 0.094 Uiso 0.183(8) 1 calc R . P G 3
 C66_7 C -0.1223(10) 0.4606(11) 0.8082(9) 0.068(8) Uiso 0.183(8) 1 d D U P G 3
 H66_7 H -0.174663 0.448128 0.824498 0.081 Uiso 0.183(8) 1 calc DR . P G 3
 C67_7 C -0.0452(10) 0.4110(10) 0.8026(12) 0.062(8) Uiso 0.183(8) 1 d D U P G 3
 C68_7 C 0.0351(10) 0.4332(9) 0.7796(15) 0.065(8) Uiso 0.183(8) 1 d D U P G 3
 C69_7 C 0.1175(9) 0.3867(9) 0.7740(17) 0.050(8) Uiso 0.183(8) 1 d D U P G 3
 C70_7 C 0.1984(10) 0.4103(9) 0.757(2) 0.068(7) Uiso 0.183(8) 1 d D U P G 3
 C71_7 C 0.1961(12) 0.4814(10) 0.747(2) 0.068(8) Uiso 0.183(8) 1 d D U P G 3
 H71_7 H 0.248882 0.497480 0.736229 0.081 Uiso 0.183(8) 1 calc R . P G 3
 C72_7 C 0.1179(12) 0.5268(9) 0.752(2) 0.072(8) Uiso 0.183(8) 1 d D U P G 3
 C73_7 C 0.0363(11) 0.5046(9) 0.7709(19) 0.068(8) Uiso 0.183(8) 1 d D U P G 3
 C74_7 C 0.1200(14) 0.6007(9) 0.7397(16) 0.055(11) Uiso 0.183(8) 1 d D U P G 3
 O75_7 O 0.1874(16) 0.6229(11) 0.7227(15) 0.046(12) Uiso 0.183(8) 1 d D U P G 3
 C76_7 C 0.2810(9) 0.3622(9) 0.7530(15) 0.060(7) Uiso 0.183(8) 1 d D U P G 3

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 N1_1 C17_1 1.499(5) . ?
 N1_1 C2_1 1.390(5) . ?
 N1_1 C14_1 1.389(5) . ?
 C17_1 H17A_1 0.9600 . ?
 C17_1 H17B_1 0.9600 . ?
 C17_1 H17C_1 0.9600 . ?
 C2_1 O3_1 1.220(5) . ?
 C2_1 C4_1 1.489(5) . ?
 C4_1 C5_1 1.380(5) . ?
 C4_1 C13_1 1.409(5) . ?
 C5_1 H5_1 0.9300 . ?
 C5_1 C6_1 1.402(5) . ?
 C6_1 C7_1 1.412(5) . ?
 C6_1 Br16_1 1.961(7) . ?
 C7_1 C8_1 1.439(4) . ?
 C7_1 C27_1 1.470(4) . ?
 C8_1 C9_1 1.438(5) . ?
 C8_1 C13_1 1.422(4) . ?
 C9_1 C10_1 1.420(5) . ?
 C9_1 C29_1 1.426(4) . ?
 C10_1 C11_1 1.419(5) . ?
 C10_1 C76_1 1.451(5) . ?
 C11_1 H11_1 0.9300 . ?
 C11_1 C12_1 1.372(5) . ?
 C12_1 C13_1 1.421(5) . ?
 C12_1 C14_1 1.490(5) . ?
 C14_1 O15_1 1.219(5) . ?
 N21_1 C37_1 1.500(5) . ?
 N21_1 C22_1 1.390(5) . ?
 N21_1 C34_1 1.391(5) . ?
 C37_1 H37A_1 0.9600 . ?
 C37_1 H37B_1 0.9600 . ?
 C37_1 H37C_1 0.9600 . ?
 C22_1 O23_1 1.218(5) . ?
 C22_1 C24_1 1.489(5) . ?
 C24_1 C25_1 1.389(5) . ?
 C24_1 C33_1 1.408(5) . ?
 C25_1 H25_1 0.9300 . ?
 C25_1 C26_1 1.400(5) . ?
 C26_1 H26_1 0.9300 . ?
 C26_1 C27_1 1.401(5) . ?
 C27_1 C28_1 1.430(5) . ?
 C28_1 C29_1 1.429(4) . ?
 C28_1 C33_1 1.421(4) . ?
 C29_1 C30_1 1.421(5) . ?
 C30_1 C31_1 1.420(5) . ?
 C30_1 C36_1 1.448(5) . ?
 C31_1 H31_1 0.9300 . ?
 C31_1 C32_1 1.369(5) . ?
 C32_1 C33_1 1.428(5) . ?
 C32_1 C34_1 1.488(5) . ?
 C34_1 O35_1 1.220(5) . ?
 C36_1 C50_1 1.450(5) . ?
 C36_1 C76_1 1.413(5) . ?
 N41_1 C57_1 1.498(5) . ?
 N41_1 C42_1 1.390(5) . ?
 N41_1 C54_1 1.391(5) . ?
 C57_1 H57A_1 0.9600 . ?
 C57_1 H57B_1 0.9600 . ?
 C57_1 H57C_1 0.9600 . ?
 C42_1 O43_1 1.221(5) . ?
 C42_1 C44_1 1.481(5) . ?
 C44_1 C45_1 1.380(5) . ?
 C44_1 C53_1 1.409(5) . ?
 C45_1 H45_1 0.9300 . ?
 C45_1 C46_1 1.391(5) . ?
 C46_1 C47_1 1.414(5) . ?
 C46_1 Br56_1 1.960(7) . ?
 C47_1 C48_1 1.441(5) . ?
 C47_1 C67_1 1.472(4) . ?
 C48_1 C49_1 1.437(5) . ?
 C48_1 C53_1 1.420(4) . ?
 C49_1 C50_1 1.421(5) . ?
 C49_1 C69_1 1.430(4) . ?
 C50_1 C51_1 1.417(5) . ?
 C51_1 H51_1 0.9300 . ?
 C51_1 C52_1 1.371(5) . ?
 C52_1 C53_1 1.428(5) . ?
 C52_1 C54_1 1.489(5) . ?
 C54_1 O55_1 1.220(5) . ?
 N61_1 C77_1 1.499(5) . ?
 N61_1 C62_1 1.390(5) . ?
 N61_1 C74_1 1.390(5) . ?
 C77_1 H77A_1 0.9600 . ?
 C77_1 H77B_1 0.9600 . ?
 C77_1 H77C_1 0.9600 . ?
 C62_1 O63_1 1.220(5) . ?
 C62_1 C64_1 1.489(5) . ?
 C64_1 C65_1 1.388(5) . ?
 C64_1 C73_1 1.407(5) . ?
 C65_1 H65_1 0.9300 . ?
 C65_1 C66_1 1.390(5) . ?
 C66_1 H66_1 0.9300 . ?
 C66_1 C67_1 1.401(5) . ?
 C67_1 C68_1 1.431(5) . ?
 C68_1 C69_1 1.430(5) . ?
 C68_1 C73_1 1.428(4) . ?
 C69_1 C70_1 1.418(5) . ?
 C70_1 C71_1 1.418(5) . ?
 C70_1 C76_1 1.449(5) . ?
 C71_1 H71_1 0.9300 . ?
 C71_1 C72_1 1.370(5) . ?
 C72_1 C73_1 1.427(5) . ?
 C72_1 C74_1 1.489(5) . ?
 C74_1 O75_1 1.220(5) . ?
 N1_2 C17_2 1.499(5) . ?
 N1_2 C2_2 1.389(5) . ?
 N1_2 C14_2 1.391(5) . ?
 C17_2 H17A_2 0.9600 . ?
 C17_2 H17B_2 0.9600 . ?
 C17_2 H17C_2 0.9600 . ?
 C2_2 O3_2 1.221(5) . ?
 C2_2 C4_2 1.489(5) . ?
 C4_2 C5_2 1.379(5) . ?
 C4_2 C13_2 1.409(5) . ?
 C5_2 H5_2 0.9300 . ?
 C5_2 C6_2 1.400(5) . ?
 C6_2 C7_2 1.413(5) . ?
 C6_2 Br16_2 1.957(7) . ?
 C7_2 C8_2 1.438(4) . ?
 C7_2 C27_2 1.470(4) . ?
 C8_2 C9_2 1.438(5) . ?
 C8_2 C13_2 1.422(5) . ?
 C9_2 C10_2 1.419(5) . ?
 C9_2 C29_2 1.429(5) . ?
 C10_2 C11_2 1.420(5) . ?
 C10_2 C76_2 1.450(4) . ?
 C11_2 H11_2 0.9300 . ?
 C11_2 C12_2 1.372(5) . ?
 C12_2 C13_2 1.422(5) . ?
 C12_2 C14_2 1.489(5) . ?
 C14_2 O15_2 1.220(5) . ?
 N21_2 C37_2 1.500(5) . ?
 N21_2 C22_2 1.391(5) . ?
 N21_2 C34_2 1.390(5) . ?
 C37_2 H37A_2 0.9600 . ?
 C37_2 H37B_2 0.9600 . ?
 C37_2 H37C_2 0.9600 . ?
 C22_2 O23_2 1.220(5) . ?
 C22_2 C24_2 1.488(5) . ?
 C24_2 C25_2 1.389(5) . ?
 C24_2 C33_2 1.410(5) . ?
 C25_2 H25_2 0.9300 . ?
 C25_2 C26_2 1.399(5) . ?
 C26_2 H26_2 0.9300 . ?
 C26_2 C27_2 1.400(5) . ?
 C27_2 C28_2 1.430(5) . ?
 C28_2 C29_2 1.432(5) . ?
 C28_2 C33_2 1.420(4) . ?
 C29_2 C30_2 1.421(5) . ?
 C30_2 C31_2 1.422(5) . ?
 C30_2 C36_2 1.451(5) . ?
 C31_2 H31_2 0.9300 . ?
 C31_2 C32_2 1.369(5) . ?
 C32_2 C33_2 1.427(5) . ?
 C32_2 C34_2 1.489(5) . ?
 C34_2 O35_2 1.219(5) . ?
 C36_2 C50_2 1.449(5) . ?
 C36_2 C76_2 1.406(5) . ?
 N41_2 C57_2 1.498(5) . ?
 N41_2 C42_2 1.390(5) . ?
 N41_2 C54_2 1.390(5) . ?
 C57_2 H57A_2 0.9600 . ?
 C57_2 H57B_2 0.9600 . ?
 C57_2 H57C_2 0.9600 . ?
 C42_2 O43_2 1.222(5) . ?
 C42_2 C44_2 1.481(5) . ?
 C44_2 C45_2 1.381(5) . ?
 C44_2 C53_2 1.408(5) . ?
 C45_2 H45_2 0.9300 . ?
 C45_2 C46_2 1.393(5) . ?
 C46_2 C47_2 1.414(5) . ?
 C46_2 Br56_2 1.968(8) . ?
 C47_2 C48_2 1.443(5) . ?
 C47_2 C67_2 1.471(4) . ?
 C48_2 C49_2 1.440(5) . ?
 C48_2 C53_2 1.421(5) . ?
 C49_2 C50_2 1.418(5) . ?
 C49_2 C69_2 1.430(5) . ?
 C50_2 C51_2 1.420(5) . ?
 C51_2 H51_2 0.9300 . ?
 C51_2 C52_2 1.370(5) . ?
 C52_2 C53_2 1.428(5) . ?
 C52_2 C54_2 1.488(5) . ?
 C54_2 O55_2 1.221(5) . ?
 N61_2 C77_2 1.500(5) . ?
 N61_2 C62_2 1.391(5) . ?
 N61_2 C74_2 1.390(5) . ?
 C77_2 H77A_2 0.9600 . ?
 C77_2 H77B_2 0.9600 . ?
 C77_2 H77C_2 0.9600 . ?
 C62_2 O63_2 1.221(5) . ?
 C62_2 C64_2 1.490(5) . ?
 O63_2 Br56_6 2.00(3) 1_654 ?
 C64_2 C65_2 1.389(5) . ?
 C64_2 C73_2 1.408(5) . ?
 C65_2 H65_2 0.9300 . ?
 C65_2 C66_2 1.393(5) . ?
 C66_2 H66_2 0.9300 . ?
 C66_2 C67_2 1.401(5) . ?
 C67_2 C68_2 1.432(5) . ?
 C68_2 C69_2 1.433(5) . ?
 C68_2 C73_2 1.429(5) . ?
 C69_2 C70_2 1.420(5) . ?
 C70_2 C71_2 1.420(5) . ?
 C70_2 C76_2 1.449(5) . ?
 C71_2 H71_2 0.9300 . ?
 C71_2 C72_2 1.370(5) . ?
 C72_2 C73_2 1.428(5) . ?
 C72_2 C74_2 1.490(5) . ?
 C74_2 O75_2 1.221(5) . ?
 N1_3 C17_3 1.499(5) . ?
 N1_3 C2_3 1.390(5) . ?
 N1_3 C14_3 1.390(5) . ?
 C17_3 H17A_3 0.9600 . ?
 C17_3 H17B_3 0.9600 . ?
 C17_3 H17C_3 0.9600 . ?
 C2_3 O3_3 1.220(5) . ?
 C2_3 C4_3 1.489(5) . ?
 C4_3 C5_3 1.378(5) . ?
 C4_3 C13_3 1.410(5) . ?
 C5_3 H5_3 0.9300 . ?
 C5_3 C6_3 1.400(5) . ?
 C6_3 C7_3 1.412(5) . ?
 C6_3 Br16_3 1.958(7) . ?
 C7_3 C8_3 1.439(5) . ?
 C7_3 C27_3 1.470(5) . ?
 C8_3 C9_3 1.439(5) . ?
 C8_3 C13_3 1.422(5) . ?
 C9_3 C10_3 1.419(5) . ?
 C9_3 C29_3 1.428(5) . ?
 C10_3 C11_3 1.421(5) . ?
 C10_3 C76_3 1.449(5) . ?
 C11_3 H11_3 0.9300 . ?
 C11_3 C12_3 1.370(5) . ?
 C12_3 C13_3 1.421(5) . ?
 C12_3 C14_3 1.489(5) . ?
 C14_3 O15_3 1.220(5) . ?
 N21_3 C37_3 1.500(5) . ?
 N21_3 C22_3 1.390(5) . ?
 N21_3 C34_3 1.391(5) . ?
 C37_3 H37A_3 0.9600 . ?
 C37_3 H37B_3 0.9600 . ?
 C37_3 H37C_3 0.9600 . ?
 C22_3 O23_3 1.219(5) . ?
 C22_3 C24_3 1.489(5) . ?
 C24_3 C25_3 1.389(5) . ?
 C24_3 C33_3 1.410(5) . ?
 C25_3 H25_3 0.9300 . ?
 C25_3 C26_3 1.401(5) . ?
 C26_3 H26_3 0.9300 . ?
 C26_3 C27_3 1.401(5) . ?
 C27_3 C28_3 1.430(5) . ?
 C28_3 C29_3 1.429(4) . ?
 C28_3 C33_3 1.421(5) . ?
 C29_3 C30_3 1.419(5) . ?
 C30_3 C31_3 1.419(5) . ?
 C30_3 C36_3 1.448(5) . ?
 C31_3 H31_3 0.9300 . ?
 C31_3 C32_3 1.370(5) . ?
 C32_3 C33_3 1.428(5) . ?
 C32_3 C34_3 1.488(5) . ?
 C34_3 O35_3 1.220(5) . ?
 C36_3 C50_3 1.452(5) . ?
 C36_3 C76_3 1.408(5) . ?
 N41_3 C57_3 1.499(5) . ?
 N41_3 C42_3 1.391(5) . ?
 N41_3 C54_3 1.390(5) . ?
 C57_3 H57A_3 0.9600 . ?
 C57_3 H57B_3 0.9600 . ?
 C57_3 H57C_3 0.9600 . ?
 C42_3 O43_3 1.221(5) . ?
 C42_3 C44_3 1.481(5) . ?
 C44_3 C45_3 1.381(5) . ?
 C44_3 C53_3 1.409(5) . ?
 C45_3 H45_3 0.9300 . ?
 C45_3 C46_3 1.392(5) . ?
 C46_3 C47_3 1.413(5) . ?
 C46_3 Br56_3 1.969(8) . ?
 C47_3 C48_3 1.446(5) . ?
 C47_3 C67_3 1.472(5) . ?
 C48_3 C49_3 1.440(5) . ?
 C48_3 C53_3 1.419(4) . ?
 C49_3 C50_3 1.419(5) . ?
 C49_3 C69_3 1.432(5) . ?
 C50_3 C51_3 1.418(5) . ?
 C51_3 H51_3 0.9300 . ?
 C51_3 C52_3 1.369(5) . ?
 C52_3 C53_3 1.428(5) . ?
 C52_3 C54_3 1.489(5) . ?
 C54_3 O55_3 1.220(5) . ?
 N61_3 C77_3 1.499(5) . ?
 N61_3 C62_3 1.390(5) . ?
 N61_3 C74_3 1.389(5) . ?
 C77_3 H77A_3 0.9600 . ?
 C77_3 H77B_3 0.9600 . ?
 C77_3 H77C_3 0.9600 . ?
 C62_3 O63_3 1.220(5) . ?
 C62_3 C64_3 1.488(5) . ?
 C64_3 C65_3 1.388(5) . ?
 C64_3 C73_3 1.409(5) . ?
 C65_3 H65_3 0.9300 . ?
 C65_3 C66_3 1.390(5) . ?
 C66_3 H66_3 0.9300 . ?
 C66_3 C67_3 1.400(5) . ?
 C67_3 C68_3 1.436(5) . ?
 C68_3 C69_3 1.429(4) . ?
 C68_3 C73_3 1.428(5) . ?
 C69_3 C70_3 1.419(5) . ?
 C70_3 C71_3 1.419(5) . ?
 C70_3 C76_3 1.448(5) . ?
 C71_3 H71_3 0.9300 . ?
 C71_3 C72_3 1.370(5) . ?
 C72_3 C73_3 1.427(5) . ?
 C72_3 C74_3 1.489(5) . ?
 C74_3 O75_3 1.219(5) . ?
 N1_4 C17_4 1.500(5) . ?
 N1_4 C2_4 1.390(5) . ?
 N1_4 C14_4 1.389(5) . ?
 C17_4 H17A_4 0.9600 . ?
 C17_4 H17B_4 0.9600 . ?
 C17_4 H17C_4 0.9600 . ?
 C2_4 O3_4 1.220(5) . ?
 C2_4 C4_4 1.489(5) . ?
 C4_4 C5_4 1.381(5) . ?
 C4_4 C13_4 1.410(5) . ?
 C5_4 H5_4 0.9300 . ?
 C5_4 C6_4 1.401(5) . ?
 C6_4 C7_4 1.414(5) . ?
 C6_4 Br16_4 1.965(8) . ?
 C7_4 C8_4 1.440(5) . ?
 C7_4 C27_4 1.471(4) . ?
 C8_4 C9_4 1.438(5) . ?
 C8_4 C13_4 1.421(4) . ?
 C9_4 C10_4 1.420(5) . ?
 C9_4 C29_4 1.428(5) . ?
 C10_4 C11_4 1.419(5) . ?
 C10_4 C76_4 1.451(5) . ?
 C11_4 H11_4 0.9300 . ?
 C11_4 C12_4 1.371(5) . ?
 C12_4 C13_4 1.421(5) . ?
 C12_4 C14_4 1.490(5) . ?
 C14_4 O15_4 1.220(5) . ?
 N21_4 C37_4 1.500(5) . ?
 N21_4 C22_4 1.390(5) . ?
 N21_4 C34_4 1.391(5) . ?
 C37_4 H37A_4 0.9600 . ?
 C37_4 H37B_4 0.9600 . ?
 C37_4 H37C_4 0.9600 . ?
 C22_4 O23_4 1.219(5) . ?
 C22_4 C24_4 1.489(5) . ?
 C24_4 C25_4 1.389(5) . ?
 C24_4 C33_4 1.409(5) . ?
 C25_4 H25_4 0.9300 . ?
 C25_4 C26_4 1.400(5) . ?
 C26_4 H26_4 0.9300 . ?
 C26_4 C27_4 1.402(5) . ?
 C27_4 C28_4 1.430(5) . ?
 C28_4 C29_4 1.429(4) . ?
 C28_4 C33_4 1.421(4) . ?
 C29_4 C30_4 1.418(5) . ?
 C30_4 C31_4 1.419(5) . ?
 C30_4 C36_4 1.451(5) . ?
 C31_4 H31_4 0.9300 . ?
 C31_4 C32_4 1.370(5) . ?
 C32_4 C33_4 1.428(5) . ?
 C32_4 C34_4 1.488(5) . ?
 C34_4 O35_4 1.220(5) . ?
 C36_4 C50_4 1.452(5) . ?
 C36_4 C76_4 1.414(5) . ?
 N41_4 C57_4 1.499(5) . ?
 N41_4 C42_4 1.390(5) . ?
 N41_4 C54_4 1.390(5) . ?
 C57_4 H57A_4 0.9600 . ?
 C57_4 H57B_4 0.9600 . ?
 C57_4 H57C_4 0.9600 . ?
 C42_4 O43_4 1.221(5) . ?
 C42_4 C44_4 1.481(5) . ?
 C44_4 C45_4 1.379(5) . ?
 C44_4 C53_4 1.409(5) . ?
 C45_4 H45_4 0.9300 . ?
 C45_4 C46_4 1.390(5) . ?
 C46_4 C47_4 1.411(5) . ?
 C46_4 Br56_4 1.961(7) . ?
 C47_4 C48_4 1.439(4) . ?
 C47_4 C67_4 1.471(4) . ?
 C48_4 C49_4 1.440(5) . ?
 C48_4 C53_4 1.419(5) . ?
 C49_4 C50_4 1.418(5) . ?
 C49_4 C69_4 1.432(5) . ?
 C50_4 C51_4 1.419(5) . ?
 C51_4 H51_4 0.9300 . ?
 C51_4 C52_4 1.370(5) . ?
 C52_4 C53_4 1.429(5) . ?
 C52_4 C54_4 1.489(5) . ?
 C54_4 O55_4 1.219(5) . ?
 N61_4 C77_4 1.499(5) . ?
 N61_4 C62_4 1.389(5) . ?
 N61_4 C74_4 1.391(5) . ?
 C77_4 H77A_4 0.9600 . ?
 C77_4 H77B_4 0.9600 . ?
 C77_4 H77C_4 0.9600 . ?
 C62_4 O63_4 1.221(5) . ?
 C62_4 C64_4 1.490(5) . ?
 C64_4 C65_4 1.389(5) . ?
 C64_4 C73_4 1.408(5) . ?
 C65_4 H65_4 0.9300 . ?
 C65_4 C66_4 1.390(5) . ?
 C66_4 H66_4 0.9300 . ?
 C66_4 C67_4 1.399(5) . ?
 C67_4 C68_4 1.431(5) . ?
 C68_4 C69_4 1.430(5) . ?
 C68_4 C73_4 1.427(5) . ?
 C69_4 C70_4 1.419(5) . ?
 C70_4 C71_4 1.418(5) . ?
 C70_4 C76_4 1.449(5) . ?
 C71_4 H71_4 0.9300 . ?
 C71_4 C72_4 1.371(5) . ?
 C72_4 C73_4 1.428(5) . ?
 C72_4 C74_4 1.489(5) . ?
 C74_4 O75_4 1.220(5) . ?
 N1_5 C17_5 1.499(5) . ?
 N1_5 C2_5 1.389(5) . ?
 N1_5 C14_5 1.389(5) . ?
 C17_5 H17A_5 0.9600 . ?
 C17_5 H17B_5 0.9600 . ?
 C17_5 H17C_5 0.9600 . ?
 C2_5 O3_5 1.218(5) . ?
 C2_5 C4_5 1.489(5) . ?
 C4_5 C5_5 1.380(5) . ?
 C4_5 C13_5 1.409(5) . ?
 C5_5 H5_5 0.9300 . ?
 C5_5 C6_5 1.400(5) . ?
 C6_5 C7_5 1.412(5) . ?
 C6_5 Br16_5 1.958(7) . ?
 C7_5 C8_5 1.438(5) . ?
 C7_5 C27_5 1.468(4) . ?
 C8_5 C9_5 1.439(5) . ?
 C8_5 C13_5 1.419(4) . ?
 C9_5 C10_5 1.418(5) . ?
 C9_5 C29_5 1.429(5) . ?
 C10_5 C11_5 1.421(5) . ?
 C10_5 C76_5 1.451(5) . ?
 C11_5 H11_5 0.9300 . ?
 C11_5 C12_5 1.370(5) . ?
 C12_5 C13_5 1.420(5) . ?
 C12_5 C14_5 1.490(5) . ?
 C14_5 O15_5 1.219(5) . ?
 N21_5 C37_5 1.500(5) . ?
 N21_5 C22_5 1.392(5) . ?
 N21_5 C34_5 1.391(5) . ?
 C37_5 H37A_5 0.9600 . ?
 C37_5 H37B_5 0.9600 . ?
 C37_5 H37C_5 0.9600 . ?
 C22_5 O23_5 1.219(5) . ?
 C22_5 C24_5 1.488(5) . ?
 C24_5 C25_5 1.389(5) . ?
 C24_5 C33_5 1.410(5) . ?
 C25_5 H25_5 0.9300 . ?
 C25_5 C26_5 1.402(5) . ?
 C26_5 H26_5 0.9300 . ?
 C26_5 C27_5 1.400(5) . ?
 C27_5 C28_5 1.430(5) . ?
 C28_5 C29_5 1.428(4) . ?
 C28_5 C33_5 1.420(5) . ?
 C29_5 C30_5 1.418(5) . ?
 C30_5 C31_5 1.421(5) . ?
 C30_5 C36_5 1.451(5) . ?
 C31_5 H31_5 0.9300 . ?
 C31_5 C32_5 1.371(5) . ?
 C32_5 C33_5 1.428(5) . ?
 C32_5 C34_5 1.490(5) . ?
 C34_5 O35_5 1.218(5) . ?
 C36_5 C50_5 1.453(5) . ?
 C36_5 C76_5 1.414(5) . ?
 N41_5 C57_5 1.498(5) . ?
 N41_5 C42_5 1.390(5) . ?
 N41_5 C54_5 1.390(5) . ?
 C57_5 H57A_5 0.9600 . ?
 C57_5 H57B_5 0.9600 . ?
 C57_5 H57C_5 0.9600 . ?
 C42_5 O43_5 1.222(5) . ?
 C42_5 C44_5 1.480(5) . ?
 C44_5 C45_5 1.381(5) . ?
 C44_5 C53_5 1.409(5) . ?
 C45_5 H45_5 0.9300 . ?
 C45_5 C46_5 1.390(5) . ?
 C46_5 C47_5 1.412(5) . ?
 C46_5 Br56_5 1.966(7) . ?
 C47_5 C48_5 1.441(4) . ?
 C47_5 C67_5 1.472(4) . ?
 C48_5 C49_5 1.438(4) . ?
 C48_5 C53_5 1.420(4) . ?
 C49_5 C50_5 1.418(5) . ?
 C49_5 C69_5 1.430(4) . ?
 C50_5 C51_5 1.419(5) . ?
 C51_5 H51_5 0.9300 . ?
 C51_5 C52_5 1.368(5) . ?
 C52_5 C53_5 1.426(5) . ?
 C52_5 C54_5 1.490(5) . ?
 C54_5 O55_5 1.219(5) . ?
 N61_5 C77_5 1.500(5) . ?
 N61_5 C62_5 1.390(5) . ?
 N61_5 C74_5 1.390(5) . ?
 C77_5 H77A_5 0.9600 . ?
 C77_5 H77B_5 0.9600 . ?
 C77_5 H77C_5 0.9600 . ?
 C62_5 O63_5 1.220(5) . ?
 C62_5 C64_5 1.488(5) . ?
 C64_5 C65_5 1.389(5) . ?
 C64_5 C73_5 1.409(5) . ?
 C65_5 H65_5 0.9300 . ?
 C65_5 C66_5 1.392(5) . ?
 C66_5 H66_5 0.9300 . ?
 C66_5 C67_5 1.402(5) . ?
 C67_5 C68_5 1.432(5) . ?
 C68_5 C69_5 1.428(5) . ?
 C68_5 C73_5 1.427(4) . ?
 C69_5 C70_5 1.420(5) . ?
 C70_5 C71_5 1.417(5) . ?
 C70_5 C76_5 1.448(5) . ?
 C71_5 H71_5 0.9300 . ?
 C71_5 C72_5 1.372(5) . ?
 C72_5 C73_5 1.429(5) . ?
 C72_5 C74_5 1.489(5) . ?
 C74_5 O75_5 1.219(5) . ?
 N1_6 C17_6 1.498(5) . ?
 N1_6 C2_6 1.388(5) . ?
 N1_6 C14_6 1.390(5) . ?
 C17_6 H17A_6 0.9600 . ?
 C17_6 H17B_6 0.9600 . ?
 C17_6 H17C_6 0.9600 . ?
 C2_6 O3_6 1.220(5) . ?
 C2_6 C4_6 1.490(5) . ?
 C4_6 C5_6 1.378(5) . ?
 C4_6 C13_6 1.410(5) . ?
 C5_6 H5_6 0.9300 . ?
 C5_6 C6_6 1.399(5) . ?
 C6_6 C7_6 1.411(5) . ?
 C6_6 Br16_6 1.941(7) . ?
 C7_6 C8_6 1.435(5) . ?
 C7_6 C27_6 1.470(4) . ?
 C8_6 C9_6 1.437(4) . ?
 C8_6 C13_6 1.422(5) . ?
 C9_6 C10_6 1.419(5) . ?
 C9_6 C29_6 1.427(4) . ?
 C10_6 C11_6 1.419(5) . ?
 C10_6 C76_6 1.448(5) . ?
 C11_6 H11_6 0.9300 . ?
 C11_6 C12_6 1.368(5) . ?
 C12_6 C13_6 1.421(5) . ?
 C12_6 C14_6 1.488(5) . ?
 C14_6 O15_6 1.218(5) . ?
 N21_6 C37_6 1.500(5) . ?
 N21_6 C22_6 1.389(5) . ?
 N21_6 C34_6 1.390(5) . ?
 C37_6 H37A_6 0.9600 . ?
 C37_6 H37B_6 0.9600 . ?
 C37_6 H37C_6 0.9600 . ?
 C22_6 O23_6 1.220(5) . ?
 C22_6 C24_6 1.486(5) . ?
 C24_6 C25_6 1.390(5) . ?
 C24_6 C33_6 1.408(5) . ?
 C25_6 H25_6 0.9300 . ?
 C25_6 C26_6 1.400(5) . ?
 C26_6 H26_6 0.9300 . ?
 C26_6 C27_6 1.402(5) . ?
 C27_6 C28_6 1.429(5) . ?
 C28_6 C29_6 1.427(5) . ?
 C28_6 C33_6 1.421(4) . ?
 C29_6 C30_6 1.419(5) . ?
 C30_6 C31_6 1.419(5) . ?
 C30_6 C36_6 1.447(5) . ?
 C31_6 H31_6 0.9300 . ?
 C31_6 C32_6 1.370(5) . ?
 C32_6 C33_6 1.428(5) . ?
 C32_6 C34_6 1.489(5) . ?
 C34_6 O35_6 1.218(5) . ?
 C36_6 C50_6 1.450(5) . ?
 C36_6 C76_6 1.409(5) . ?
 N41_6 C57_6 1.498(5) . ?
 N41_6 C42_6 1.392(5) . ?
 N41_6 C54_6 1.391(5) . ?
 C57_6 H57A_6 0.9600 . ?
 C57_6 H57B_6 0.9600 . ?
 C57_6 H57C_6 0.9600 . ?
 C42_6 O43_6 1.221(5) . ?
 C42_6 C44_6 1.480(5) . ?
 C44_6 C45_6 1.380(5) . ?
 C44_6 C53_6 1.410(5) . ?
 C45_6 H45_6 0.9300 . ?
 C45_6 C46_6 1.391(5) . ?
 C46_6 C47_6 1.415(5) . ?
 C46_6 Br56_6 1.955(7) . ?
 C47_6 C48_6 1.440(4) . ?
 C47_6 C67_6 1.472(4) . ?
 C48_6 C49_6 1.438(5) . ?
 C48_6 C53_6 1.419(4) . ?
 C49_6 C50_6 1.417(5) . ?
 C49_6 C69_6 1.430(5) . ?
 C50_6 C51_6 1.420(5) . ?
 C51_6 H51_6 0.9300 . ?
 C51_6 C52_6 1.369(5) . ?
 C52_6 C53_6 1.429(5) . ?
 C52_6 C54_6 1.488(5) . ?
 C54_6 O55_6 1.219(5) . ?
 N61_6 C77_6 1.499(5) . ?
 N61_6 C62_6 1.390(5) . ?
 N61_6 C74_6 1.390(5) . ?
 C77_6 H77A_6 0.9600 . ?
 C77_6 H77B_6 0.9600 . ?
 C77_6 H77C_6 0.9600 . ?
 C62_6 O63_6 1.219(5) . ?
 C62_6 C64_6 1.488(5) . ?
 C64_6 C65_6 1.388(5) . ?
 C64_6 C73_6 1.409(5) . ?
 C65_6 H65_6 0.9300 . ?
 C65_6 C66_6 1.394(5) . ?
 C66_6 H66_6 0.9300 . ?
 C66_6 C67_6 1.400(5) . ?
 C67_6 C68_6 1.432(5) . ?
 C68_6 C69_6 1.431(5) . ?
 C68_6 C73_6 1.428(5) . ?
 C69_6 C70_6 1.416(5) . ?
 C70_6 C71_6 1.418(5) . ?
 C70_6 C76_6 1.448(5) . ?
 C71_6 H71_6 0.9300 . ?
 C71_6 C72_6 1.370(5) . ?
 C72_6 C73_6 1.428(5) . ?
 C72_6 C74_6 1.490(5) . ?
 C74_6 O75_6 1.220(5) . ?
 N1_7 C17_7 1.499(5) . ?
 N1_7 C2_7 1.390(5) . ?
 N1_7 C14_7 1.390(5) . ?
 C17_7 H17A_7 0.9600 . ?
 C17_7 H17B_7 0.9600 . ?
 C17_7 H17C_7 0.9600 . ?
 C2_7 O3_7 1.220(5) . ?
 C2_7 C4_7 1.489(5) . ?
 C4_7 C5_7 1.378(5) . ?
 C4_7 C13_7 1.409(5) . ?
 C5_7 H5_7 0.9300 . ?
 C5_7 C6_7 1.401(5) . ?
 C6_7 C7_7 1.413(5) . ?
 C6_7 Br16_7 1.963(8) . ?
 C7_7 C8_7 1.442(5) . ?
 C7_7 C27_7 1.472(5) . ?
 C8_7 C9_7 1.442(5) . ?
 C8_7 C13_7 1.422(5) . ?
 C9_7 C10_7 1.421(5) . ?
 C9_7 C29_7 1.432(5) . ?
 C10_7 C11_7 1.421(5) . ?
 C10_7 C76_7 1.452(5) . ?
 C11_7 H11_7 0.9300 . ?
 C11_7 C12_7 1.370(5) . ?
 C12_7 C13_7 1.422(5) . ?
 C12_7 C14_7 1.489(5) . ?
 C14_7 O15_7 1.220(5) . ?
 N21_7 C37_7 1.500(5) . ?
 N21_7 C22_7 1.391(5) . ?
 N21_7 C34_7 1.391(5) . ?
 C37_7 H37A_7 0.9600 . ?
 C37_7 H37B_7 0.9600 . ?
 C37_7 H37C_7 0.9600 . ?
 C22_7 O23_7 1.220(5) . ?
 C22_7 C24_7 1.489(5) . ?
 C24_7 C25_7 1.390(5) . ?
 C24_7 C33_7 1.410(5) . ?
 C25_7 H25_7 0.9300 . ?
 C25_7 C26_7 1.399(5) . ?
 C26_7 H26_7 0.9300 . ?
 C26_7 C27_7 1.401(5) . ?
 C27_7 C28_7 1.430(5) . ?
 C28_7 C29_7 1.431(5) . ?
 C28_7 C33_7 1.422(5) . ?
 C29_7 C30_7 1.419(5) . ?
 C30_7 C31_7 1.421(5) . ?
 C30_7 C36_7 1.452(5) . ?
 C31_7 H31_7 0.9300 . ?
 C31_7 C32_7 1.369(5) . ?
 C32_7 C33_7 1.429(5) . ?
 C32_7 C34_7 1.489(5) . ?
 C34_7 O35_7 1.219(5) . ?
 C36_7 C50_7 1.451(5) . ?
 C36_7 C76_7 1.411(5) . ?
 N41_7 C57_7 1.499(5) . ?
 N41_7 C42_7 1.391(5) . ?
 N41_7 C54_7 1.391(5) . ?
 C57_7 H57A_7 0.9600 . ?
 C57_7 H57B_7 0.9600 . ?
 C57_7 H57C_7 0.9600 . ?
 C42_7 O43_7 1.221(5) . ?
 C42_7 C44_7 1.481(5) . ?
 C44_7 C45_7 1.382(5) . ?
 C44_7 C53_7 1.409(5) . ?
 C45_7 H45_7 0.9300 . ?
 C45_7 C46_7 1.393(5) . ?
 C46_7 C47_7 1.414(5) . ?
 C46_7 Br56_7 1.961(8) . ?
 C47_7 C48_7 1.440(5) . ?
 C47_7 C67_7 1.473(5) . ?
 C48_7 C49_7 1.438(5) . ?
 C48_7 C53_7 1.419(5) . ?
 C49_7 C50_7 1.418(5) . ?
 C49_7 C69_7 1.431(5) . ?
 C50_7 C51_7 1.420(5) . ?
 C51_7 H51_7 0.9300 . ?
 C51_7 C52_7 1.370(5) . ?
 C52_7 C53_7 1.429(5) . ?
 C52_7 C54_7 1.489(5) . ?
 C54_7 O55_7 1.219(5) . ?
 N61_7 C77_7 1.500(5) . ?
 N61_7 C62_7 1.390(5) . ?
 N61_7 C74_7 1.390(5) . ?
 C77_7 H77A_7 0.9600 . ?
 C77_7 H77B_7 0.9600 . ?
 C77_7 H77C_7 0.9600 . ?
 C62_7 O63_7 1.220(5) . ?
 C62_7 C64_7 1.488(5) . ?
 C64_7 C65_7 1.389(5) . ?
 C64_7 C73_7 1.408(5) . ?
 C65_7 H65_7 0.9300 . ?
 C65_7 C66_7 1.392(5) . ?
 C66_7 H66_7 0.9300 . ?
 C66_7 C67_7 1.402(5) . ?
 C67_7 C68_7 1.433(5) . ?
 C68_7 C69_7 1.431(4) . ?
 C68_7 C73_7 1.428(5) . ?
 C69_7 C70_7 1.417(5) . ?
 C70_7 C71_7 1.420(5) . ?
 C70_7 C76_7 1.448(5) . ?
 C71_7 H71_7 0.9300 . ?
 C71_7 C72_7 1.370(5) . ?
 C72_7 C73_7 1.428(5) . ?
 C72_7 C74_7 1.490(5) . ?
 C74_7 O75_7 1.220(5) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C2_1 N1_1 C17_1 116.0(7) . . ?
 C14_1 N1_1 C17_1 115.9(7) . . ?
 C14_1 N1_1 C2_1 128.1(6) . . ?
 N1_1 C17_1 H17A_1 109.5 . . ?
 N1_1 C17_1 H17B_1 109.5 . . ?
 N1_1 C17_1 H17C_1 109.5 . . ?
 H17A_1 C17_1 H17B_1 109.5 . . ?
 H17A_1 C17_1 H17C_1 109.5 . . ?
 H17B_1 C17_1 H17C_1 109.5 . . ?
 N1_1 C2_1 C4_1 115.2(5) . . ?
 O3_1 C2_1 N1_1 121.7(8) . . ?
 O3_1 C2_1 C4_1 122.7(8) . . ?
 C5_1 C4_1 C2_1 119.0(6) . . ?
 C5_1 C4_1 C13_1 120.1(6) . . ?
 C13_1 C4_1 C2_1 120.6(5) . . ?
 C4_1 C5_1 H5_1 120.2 . . ?
 C4_1 C5_1 C6_1 119.5(7) . . ?
 C6_1 C5_1 H5_1 120.2 . . ?
 C5_1 C6_1 C7_1 121.8(6) . . ?
 C5_1 C6_1 Br16_1 112.9(6) . . ?
 C7_1 C6_1 Br16_1 125.3(6) . . ?
 C6_1 C7_1 C8_1 115.1(6) . . ?
 C6_1 C7_1 C27_1 127.0(6) . . ?
 C8_1 C7_1 C27_1 117.5(5) . . ?
 C9_1 C8_1 C7_1 120.8(5) . . ?
 C13_1 C8_1 C7_1 120.8(5) . . ?
 C13_1 C8_1 C9_1 118.0(6) . . ?
 C10_1 C9_1 C8_1 120.5(5) . . ?
 C10_1 C9_1 C29_1 119.4(5) . . ?
 C29_1 C9_1 C8_1 120.0(5) . . ?
 C9_1 C10_1 C76_1 119.0(5) . . ?
 C11_1 C10_1 C9_1 118.6(6) . . ?
 C11_1 C10_1 C76_1 122.0(6) . . ?
 C10_1 C11_1 H11_1 119.3 . . ?
 C12_1 C11_1 C10_1 121.3(6) . . ?
 C12_1 C11_1 H11_1 119.3 . . ?
 C11_1 C12_1 C13_1 120.7(6) . . ?
 C11_1 C12_1 C14_1 118.3(6) . . ?
 C13_1 C12_1 C14_1 120.3(6) . . ?
 C4_1 C13_1 C8_1 119.5(5) . . ?
 C4_1 C13_1 C12_1 120.5(5) . . ?
 C8_1 C13_1 C12_1 120.0(5) . . ?
 N1_1 C14_1 C12_1 115.0(5) . . ?
 O15_1 C14_1 N1_1 122.2(7) . . ?
 O15_1 C14_1 C12_1 122.8(7) . . ?
 C22_1 N21_1 C37_1 115.7(7) . . ?
 C22_1 N21_1 C34_1 128.8(6) . . ?
 C34_1 N21_1 C37_1 115.5(7) . . ?
 N21_1 C37_1 H37A_1 109.5 . . ?
 N21_1 C37_1 H37B_1 109.5 . . ?
 N21_1 C37_1 H37C_1 109.5 . . ?
 H37A_1 C37_1 H37B_1 109.5 . . ?
 H37A_1 C37_1 H37C_1 109.5 . . ?
 H37B_1 C37_1 H37C_1 109.5 . . ?
 N21_1 C22_1 C24_1 114.8(5) . . ?
 O23_1 C22_1 N21_1 122.2(8) . . ?
 O23_1 C22_1 C24_1 122.9(8) . . ?
 C25_1 C24_1 C22_1 119.0(6) . . ?
 C25_1 C24_1 C33_1 119.7(6) . . ?
 C33_1 C24_1 C22_1 120.7(5) . . ?
 C24_1 C25_1 H25_1 119.9 . . ?
 C24_1 C25_1 C26_1 120.2(6) . . ?
 C26_1 C25_1 H25_1 119.9 . . ?
 C25_1 C26_1 H26_1 119.1 . . ?
 C25_1 C26_1 C27_1 121.8(6) . . ?
 C27_1 C26_1 H26_1 119.1 . . ?
 C26_1 C27_1 C7_1 122.9(6) . . ?
 C26_1 C27_1 C28_1 117.8(6) . . ?
 C28_1 C27_1 C7_1 118.6(6) . . ?
 C29_1 C28_1 C27_1 121.4(5) . . ?
 C33_1 C28_1 C27_1 120.0(5) . . ?
 C33_1 C28_1 C29_1 118.4(5) . . ?
 C9_1 C29_1 C28_1 119.2(5) . . ?
 C30_1 C29_1 C9_1 120.0(5) . . ?
 C30_1 C29_1 C28_1 120.7(5) . . ?
 C29_1 C30_1 C36_1 118.8(6) . . ?
 C31_1 C30_1 C29_1 118.3(6) . . ?
 C31_1 C30_1 C36_1 121.9(7) . . ?
 C30_1 C31_1 H31_1 119.4 . . ?
 C32_1 C31_1 C30_1 121.2(6) . . ?
 C32_1 C31_1 H31_1 119.4 . . ?
 C31_1 C32_1 C33_1 121.0(5) . . ?
 C31_1 C32_1 C34_1 118.5(5) . . ?
 C33_1 C32_1 C34_1 120.5(5) . . ?
 C24_1 C33_1 C28_1 119.9(5) . . ?
 C24_1 C33_1 C32_1 120.5(5) . . ?
 C28_1 C33_1 C32_1 119.6(5) . . ?
 N21_1 C34_1 C32_1 114.6(5) . . ?
 O35_1 C34_1 N21_1 121.9(8) . . ?
 O35_1 C34_1 C32_1 123.5(8) . . ?
 C30_1 C36_1 C50_1 123.0(7) . . ?
 C76_1 C36_1 C30_1 117.6(6) . . ?
 C76_1 C36_1 C50_1 117.6(7) . . ?
 C42_1 N41_1 C57_1 115.9(7) . . ?
 C54_1 N41_1 C57_1 116.1(7) . . ?
 C54_1 N41_1 C42_1 128.0(6) . . ?
 N41_1 C57_1 H57A_1 109.5 . . ?
 N41_1 C57_1 H57B_1 109.5 . . ?
 N41_1 C57_1 H57C_1 109.5 . . ?
 H57A_1 C57_1 H57B_1 109.5 . . ?
 H57A_1 C57_1 H57C_1 109.5 . . ?
 H57B_1 C57_1 H57C_1 109.5 . . ?
 N41_1 C42_1 C44_1 115.1(5) . . ?
 O43_1 C42_1 N41_1 122.0(8) . . ?
 O43_1 C42_1 C44_1 122.8(8) . . ?
 C45_1 C44_1 C42_1 119.2(5) . . ?
 C45_1 C44_1 C53_1 119.4(6) . . ?
 C53_1 C44_1 C42_1 121.3(5) . . ?
 C44_1 C45_1 H45_1 120.1 . . ?
 C44_1 C45_1 C46_1 119.8(7) . . ?
 C46_1 C45_1 H45_1 120.1 . . ?
 C45_1 C46_1 C47_1 122.7(6) . . ?
 C45_1 C46_1 Br56_1 111.8(6) . . ?
 C47_1 C46_1 Br56_1 125.5(6) . . ?
 C46_1 C47_1 C48_1 114.2(6) . . ?
 C46_1 C47_1 C67_1 126.0(7) . . ?
 C48_1 C47_1 C67_1 118.3(5) . . ?
 C49_1 C48_1 C47_1 120.7(5) . . ?
 C53_1 C48_1 C47_1 121.0(5) . . ?
 C53_1 C48_1 C49_1 118.0(6) . . ?
 C50_1 C49_1 C48_1 119.3(6) . . ?
 C50_1 C49_1 C69_1 119.3(6) . . ?
 C69_1 C49_1 C48_1 120.3(5) . . ?
 C49_1 C50_1 C36_1 118.4(6) . . ?
 C51_1 C50_1 C36_1 122.2(6) . . ?
 C51_1 C50_1 C49_1 119.1(5) . . ?
 C50_1 C51_1 H51_1 119.5 . . ?
 C52_1 C51_1 C50_1 121.0(6) . . ?
 C52_1 C51_1 H51_1 119.5 . . ?
 C51_1 C52_1 C53_1 120.2(6) . . ?
 C51_1 C52_1 C54_1 119.3(5) . . ?
 C53_1 C52_1 C54_1 120.5(5) . . ?
 C44_1 C53_1 C48_1 119.8(5) . . ?
 C44_1 C53_1 C52_1 119.8(5) . . ?
 C48_1 C53_1 C52_1 120.2(5) . . ?
 N41_1 C54_1 C52_1 115.1(5) . . ?
 O55_1 C54_1 N41_1 121.4(7) . . ?
 O55_1 C54_1 C52_1 123.5(7) . . ?
 C62_1 N61_1 C77_1 116.3(7) . . ?
 C62_1 N61_1 C74_1 128.2(6) . . ?
 C74_1 N61_1 C77_1 115.4(7) . . ?
 N61_1 C77_1 H77A_1 109.5 . . ?
 N61_1 C77_1 H77B_1 109.5 . . ?
 N61_1 C77_1 H77C_1 109.5 . . ?
 H77A_1 C77_1 H77B_1 109.5 . . ?
 H77A_1 C77_1 H77C_1 109.5 . . ?
 H77B_1 C77_1 H77C_1 109.5 . . ?
 N61_1 C62_1 C64_1 115.0(5) . . ?
 O63_1 C62_1 N61_1 122.1(8) . . ?
 O63_1 C62_1 C64_1 122.8(8) . . ?
 C65_1 C64_1 C62_1 119.5(6) . . ?
 C65_1 C64_1 C73_1 119.4(6) . . ?
 C73_1 C64_1 C62_1 120.8(5) . . ?
 C64_1 C65_1 H65_1 119.8 . . ?
 C64_1 C65_1 C66_1 120.4(6) . . ?
 C66_1 C65_1 H65_1 119.8 . . ?
 C65_1 C66_1 H66_1 118.6 . . ?
 C65_1 C66_1 C67_1 122.8(6) . . ?
 C67_1 C66_1 H66_1 118.6 . . ?
 C66_1 C67_1 C47_1 123.3(5) . . ?
 C66_1 C67_1 C68_1 117.2(5) . . ?
 C68_1 C67_1 C47_1 119.1(6) . . ?
 C69_1 C68_1 C67_1 121.4(5) . . ?
 C73_1 C68_1 C67_1 119.8(5) . . ?
 C73_1 C68_1 C69_1 118.8(5) . . ?
 C68_1 C69_1 C49_1 119.5(5) . . ?
 C70_1 C69_1 C49_1 119.8(5) . . ?
 C70_1 C69_1 C68_1 120.4(6) . . ?
 C69_1 C70_1 C76_1 119.6(6) . . ?
 C71_1 C70_1 C69_1 118.8(5) . . ?
 C71_1 C70_1 C76_1 121.3(7) . . ?
 C70_1 C71_1 H71_1 119.4 . . ?
 C72_1 C71_1 C70_1 121.3(6) . . ?
 C72_1 C71_1 H71_1 119.4 . . ?
 C71_1 C72_1 C73_1 120.7(6) . . ?
 C71_1 C72_1 C74_1 118.7(6) . . ?
 C73_1 C72_1 C74_1 120.4(5) . . ?
 C64_1 C73_1 C68_1 120.3(5) . . ?
 C64_1 C73_1 C72_1 120.2(5) . . ?
 C68_1 C73_1 C72_1 119.4(5) . . ?
 N61_1 C74_1 C72_1 114.9(5) . . ?
 O75_1 C74_1 N61_1 121.6(8) . . ?
 O75_1 C74_1 C72_1 123.4(8) . . ?
 C36_1 C76_1 C10_1 117.7(7) . . ?
 C36_1 C76_1 C70_1 117.9(6) . . ?
 C70_1 C76_1 C10_1 121.9(7) . . ?
 C2_2 N1_2 C17_2 116.2(7) . . ?
 C2_2 N1_2 C14_2 128.3(6) . . ?
 C14_2 N1_2 C17_2 115.6(7) . . ?
 N1_2 C17_2 H17A_2 109.5 . . ?
 N1_2 C17_2 H17B_2 109.5 . . ?
 N1_2 C17_2 H17C_2 109.5 . . ?
 H17A_2 C17_2 H17B_2 109.5 . . ?
 H17A_2 C17_2 H17C_2 109.5 . . ?
 H17B_2 C17_2 H17C_2 109.5 . . ?
 N1_2 C2_2 C4_2 114.9(5) . . ?
 O3_2 C2_2 N1_2 122.1(8) . . ?
 O3_2 C2_2 C4_2 122.6(8) . . ?
 C5_2 C4_2 C2_2 119.1(6) . . ?
 C5_2 C4_2 C13_2 119.9(5) . . ?
 C13_2 C4_2 C2_2 120.8(5) . . ?
 C4_2 C5_2 H5_2 120.1 . . ?
 C4_2 C5_2 C6_2 119.7(6) . . ?
 C6_2 C5_2 H5_2 120.1 . . ?
 C5_2 C6_2 C7_2 122.6(6) . . ?
 C5_2 C6_2 Br16_2 112.7(5) . . ?
 C7_2 C6_2 Br16_2 124.7(6) . . ?
 C6_2 C7_2 C8_2 114.9(6) . . ?
 C6_2 C7_2 C27_2 126.5(7) . . ?
 C8_2 C7_2 C27_2 118.0(5) . . ?
 C9_2 C8_2 C7_2 120.5(5) . . ?
 C13_2 C8_2 C7_2 121.2(5) . . ?
 C13_2 C8_2 C9_2 118.0(6) . . ?
 C10_2 C9_2 C8_2 120.2(5) . . ?
 C10_2 C9_2 C29_2 120.1(5) . . ?
 C29_2 C9_2 C8_2 119.7(6) . . ?
 C9_2 C10_2 C11_2 118.5(5) . . ?
 C9_2 C10_2 C76_2 119.0(6) . . ?
 C11_2 C10_2 C76_2 122.5(6) . . ?
 C10_2 C11_2 H11_2 119.2 . . ?
 C12_2 C11_2 C10_2 121.6(6) . . ?
 C12_2 C11_2 H11_2 119.2 . . ?
 C11_2 C12_2 C13_2 120.5(5) . . ?
 C11_2 C12_2 C14_2 119.1(5) . . ?
 C13_2 C12_2 C14_2 120.4(5) . . ?
 C4_2 C13_2 C8_2 119.5(5) . . ?
 C4_2 C13_2 C12_2 120.3(5) . . ?
 C8_2 C13_2 C12_2 119.8(5) . . ?
 N1_2 C14_2 C12_2 115.0(5) . . ?
 O15_2 C14_2 N1_2 121.4(8) . . ?
 O15_2 C14_2 C12_2 123.4(8) . . ?
 C22_2 N21_2 C37_2 115.7(7) . . ?
 C34_2 N21_2 C37_2 115.8(7) . . ?
 C34_2 N21_2 C22_2 128.4(6) . . ?
 N21_2 C37_2 H37A_2 109.5 . . ?
 N21_2 C37_2 H37B_2 109.5 . . ?
 N21_2 C37_2 H37C_2 109.5 . . ?
 H37A_2 C37_2 H37B_2 109.5 . . ?
 H37A_2 C37_2 H37C_2 109.5 . . ?
 H37B_2 C37_2 H37C_2 109.5 . . ?
 N21_2 C22_2 C24_2 115.0(5) . . ?
 O23_2 C22_2 N21_2 121.8(8) . . ?
 O23_2 C22_2 C24_2 123.2(8) . . ?
 C25_2 C24_2 C22_2 119.3(6) . . ?
 C25_2 C24_2 C33_2 119.6(6) . . ?
 C33_2 C24_2 C22_2 120.9(5) . . ?
 C24_2 C25_2 H25_2 120.0 . . ?
 C24_2 C25_2 C26_2 120.0(7) . . ?
 C26_2 C25_2 H25_2 120.0 . . ?
 C25_2 C26_2 H26_2 118.9 . . ?
 C25_2 C26_2 C27_2 122.2(6) . . ?
 C27_2 C26_2 H26_2 118.9 . . ?
 C26_2 C27_2 C7_2 123.2(6) . . ?
 C26_2 C27_2 C28_2 117.8(5) . . ?
 C28_2 C27_2 C7_2 119.0(5) . . ?
 C27_2 C28_2 C29_2 121.1(5) . . ?
 C33_2 C28_2 C27_2 119.7(5) . . ?
 C33_2 C28_2 C29_2 119.1(5) . . ?
 C9_2 C29_2 C28_2 117.9(7) . . ?
 C30_2 C29_2 C9_2 119.7(5) . . ?
 C30_2 C29_2 C28_2 120.6(6) . . ?
 C29_2 C30_2 C36_2 119.5(6) . . ?
 C31_2 C30_2 C29_2 118.2(6) . . ?
 C31_2 C30_2 C36_2 120.5(8) . . ?
 C30_2 C31_2 H31_2 119.2 . . ?
 C32_2 C31_2 C30_2 121.6(7) . . ?
 C32_2 C31_2 H31_2 119.2 . . ?
 C31_2 C32_2 C33_2 120.5(6) . . ?
 C31_2 C32_2 C34_2 118.8(6) . . ?
 C33_2 C32_2 C34_2 120.6(5) . . ?
 C24_2 C33_2 C28_2 120.4(5) . . ?
 C24_2 C33_2 C32_2 120.2(5) . . ?
 C28_2 C33_2 C32_2 119.4(5) . . ?
 N21_2 C34_2 C32_2 114.8(5) . . ?
 O35_2 C34_2 N21_2 122.0(8) . . ?
 O35_2 C34_2 C32_2 123.2(8) . . ?
 C50_2 C36_2 C30_2 122.2(6) . . ?
 C76_2 C36_2 C30_2 119.0(6) . . ?
 C76_2 C36_2 C50_2 118.6(7) . . ?
 C42_2 N41_2 C57_2 115.9(7) . . ?
 C54_2 N41_2 C57_2 115.9(7) . . ?
 C54_2 N41_2 C42_2 128.2(6) . . ?
 N41_2 C57_2 H57A_2 109.5 . . ?
 N41_2 C57_2 H57B_2 109.5 . . ?
 N41_2 C57_2 H57C_2 109.5 . . ?
 H57A_2 C57_2 H57B_2 109.5 . . ?
 H57A_2 C57_2 H57C_2 109.5 . . ?
 H57B_2 C57_2 H57C_2 109.5 . . ?
 N41_2 C42_2 C44_2 115.0(5) . . ?
 O43_2 C42_2 N41_2 121.4(8) . . ?
 O43_2 C42_2 C44_2 123.3(8) . . ?
 C45_2 C44_2 C42_2 119.2(6) . . ?
 C45_2 C44_2 C53_2 119.4(5) . . ?
 C53_2 C44_2 C42_2 121.4(5) . . ?
 C44_2 C45_2 H45_2 120.1 . . ?
 C44_2 C45_2 C46_2 119.9(7) . . ?
 C46_2 C45_2 H45_2 120.1 . . ?
 C45_2 C46_2 C47_2 122.3(6) . . ?
 C45_2 C46_2 Br56_2 111.6(6) . . ?
 C47_2 C46_2 Br56_2 126.0(6) . . ?
 C46_2 C47_2 C48_2 114.5(6) . . ?
 C46_2 C47_2 C67_2 126.6(7) . . ?
 C48_2 C47_2 C67_2 117.7(5) . . ?
 C49_2 C48_2 C47_2 120.6(5) . . ?
 C53_2 C48_2 C47_2 120.9(5) . . ?
 C53_2 C48_2 C49_2 117.9(6) . . ?
 C50_2 C49_2 C48_2 119.9(5) . . ?
 C50_2 C49_2 C69_2 119.9(5) . . ?
 C69_2 C49_2 C48_2 120.2(5) . . ?
 C49_2 C50_2 C36_2 119.5(5) . . ?
 C49_2 C50_2 C51_2 118.9(6) . . ?
 C51_2 C50_2 C36_2 121.0(7) . . ?
 C50_2 C51_2 H51_2 119.5 . . ?
 C52_2 C51_2 C50_2 120.9(6) . . ?
 C52_2 C51_2 H51_2 119.5 . . ?
 C51_2 C52_2 C53_2 120.6(6) . . ?
 C51_2 C52_2 C54_2 118.7(6) . . ?
 C53_2 C52_2 C54_2 120.6(5) . . ?
 C44_2 C53_2 C48_2 120.0(5) . . ?
 C44_2 C53_2 C52_2 119.8(5) . . ?
 C48_2 C53_2 C52_2 120.0(5) . . ?
 N41_2 C54_2 C52_2 115.0(5) . . ?
 O55_2 C54_2 N41_2 121.7(8) . . ?
 O55_2 C54_2 C52_2 123.3(8) . . ?
 C62_2 N61_2 C77_2 115.9(7) . . ?
 C74_2 N61_2 C77_2 115.7(7) . . ?
 C74_2 N61_2 C62_2 128.4(6) . . ?
 N61_2 C77_2 H77A_2 109.5 . . ?
 N61_2 C77_2 H77B_2 109.5 . . ?
 N61_2 C77_2 H77C_2 109.5 . . ?
 H77A_2 C77_2 H77B_2 109.5 . . ?
 H77A_2 C77_2 H77C_2 109.5 . . ?
 H77B_2 C77_2 H77C_2 109.5 . . ?
 N61_2 C62_2 C64_2 115.0(5) . . ?
 O63_2 C62_2 N61_2 121.0(8) . . ?
 O63_2 C62_2 C64_2 123.2(8) . . ?
 C62_2 O63_2 Br56_6 130.2(17) . 1_654 ?
 C65_2 C64_2 C62_2 119.6(7) . . ?
 C65_2 C64_2 C73_2 119.2(6) . . ?
 C73_2 C64_2 C62_2 120.6(5) . . ?
 C64_2 C65_2 H65_2 119.8 . . ?
 C64_2 C65_2 C66_2 120.4(7) . . ?
 C66_2 C65_2 H65_2 119.8 . . ?
 C65_2 C66_2 H66_2 119.1 . . ?
 C65_2 C66_2 C67_2 121.7(7) . . ?
 C67_2 C66_2 H66_2 119.1 . . ?
 C66_2 C67_2 C47_2 123.5(6) . . ?
 C66_2 C67_2 C68_2 117.2(6) . . ?
 C68_2 C67_2 C47_2 119.1(6) . . ?
 C67_2 C68_2 C69_2 121.3(5) . . ?
 C73_2 C68_2 C67_2 119.2(6) . . ?
 C73_2 C68_2 C69_2 118.4(6) . . ?
 C49_2 C69_2 C68_2 118.6(7) . . ?
 C70_2 C69_2 C49_2 119.9(5) . . ?
 C70_2 C69_2 C68_2 120.6(5) . . ?
 C69_2 C70_2 C76_2 119.6(6) . . ?
 C71_2 C70_2 C69_2 118.4(6) . . ?
 C71_2 C70_2 C76_2 120.4(8) . . ?
 C70_2 C71_2 H71_2 119.1 . . ?
 C72_2 C71_2 C70_2 121.7(6) . . ?
 C72_2 C71_2 H71_2 119.1 . . ?
 C71_2 C72_2 C73_2 120.6(6) . . ?
 C71_2 C72_2 C74_2 118.1(7) . . ?
 C73_2 C72_2 C74_2 120.3(6) . . ?
 C64_2 C73_2 C68_2 120.5(5) . . ?
 C64_2 C73_2 C72_2 120.5(5) . . ?
 C72_2 C73_2 C68_2 119.0(5) . . ?
 N61_2 C74_2 C72_2 114.8(5) . . ?
 O75_2 C74_2 N61_2 122.1(8) . . ?
 O75_2 C74_2 C72_2 122.8(8) . . ?
 C10_2 C76_2 C70_2 122.6(6) . . ?
 C36_2 C76_2 C10_2 118.4(7) . . ?
 C36_2 C76_2 C70_2 118.9(6) . . ?
 C2_3 N1_3 C17_3 115.9(7) . . ?
 C14_3 N1_3 C17_3 115.9(7) . . ?
 C14_3 N1_3 C2_3 128.2(6) . . ?
 N1_3 C17_3 H17A_3 109.5 . . ?
 N1_3 C17_3 H17B_3 109.5 . . ?
 N1_3 C17_3 H17C_3 109.5 . . ?
 H17A_3 C17_3 H17B_3 109.5 . . ?
 H17A_3 C17_3 H17C_3 109.5 . . ?
 H17B_3 C17_3 H17C_3 109.5 . . ?
 N1_3 C2_3 C4_3 115.0(5) . . ?
 O3_3 C2_3 N1_3 121.8(8) . . ?
 O3_3 C2_3 C4_3 123.1(8) . . ?
 C5_3 C4_3 C2_3 119.2(5) . . ?
 C5_3 C4_3 C13_3 119.8(6) . . ?
 C13_3 C4_3 C2_3 120.9(5) . . ?
 C4_3 C5_3 H5_3 119.9 . . ?
 C4_3 C5_3 C6_3 120.1(6) . . ?
 C6_3 C5_3 H5_3 119.9 . . ?
 C5_3 C6_3 C7_3 122.7(6) . . ?
 C5_3 C6_3 Br16_3 112.2(5) . . ?
 C7_3 C6_3 Br16_3 125.1(6) . . ?
 C6_3 C7_3 C8_3 115.2(5) . . ?
 C6_3 C7_3 C27_3 126.8(6) . . ?
 C8_3 C7_3 C27_3 117.9(5) . . ?
 C9_3 C8_3 C7_3 120.7(5) . . ?
 C13_3 C8_3 C7_3 121.0(5) . . ?
 C13_3 C8_3 C9_3 118.2(5) . . ?
 C10_3 C9_3 C8_3 120.7(5) . . ?
 C10_3 C9_3 C29_3 119.7(5) . . ?
 C29_3 C9_3 C8_3 119.2(7) . . ?
 C9_3 C10_3 C11_3 118.7(5) . . ?
 C9_3 C10_3 C76_3 119.5(6) . . ?
 C11_3 C10_3 C76_3 121.3(7) . . ?
 C10_3 C11_3 H11_3 119.4 . . ?
 C12_3 C11_3 C10_3 121.2(7) . . ?
 C12_3 C11_3 H11_3 119.4 . . ?
 C11_3 C12_3 C13_3 120.7(6) . . ?
 C11_3 C12_3 C14_3 118.5(5) . . ?
 C13_3 C12_3 C14_3 120.8(5) . . ?
 C4_3 C13_3 C8_3 119.5(6) . . ?
 C4_3 C13_3 C12_3 120.1(5) . . ?
 C12_3 C13_3 C8_3 120.0(5) . . ?
 N1_3 C14_3 C12_3 114.9(5) . . ?
 O15_3 C14_3 N1_3 122.1(8) . . ?
 O15_3 C14_3 C12_3 122.9(8) . . ?
 C22_3 N21_3 C37_3 115.8(7) . . ?
 C34_3 N21_3 C37_3 115.5(7) . . ?
 C34_3 N21_3 C22_3 128.7(6) . . ?
 N21_3 C37_3 H37A_3 109.5 . . ?
 N21_3 C37_3 H37B_3 109.5 . . ?
 N21_3 C37_3 H37C_3 109.5 . . ?
 H37A_3 C37_3 H37B_3 109.5 . . ?
 H37A_3 C37_3 H37C_3 109.5 . . ?
 H37B_3 C37_3 H37C_3 109.5 . . ?
 N21_3 C22_3 C24_3 115.0(5) . . ?
 O23_3 C22_3 N21_3 121.6(8) . . ?
 O23_3 C22_3 C24_3 123.3(8) . . ?
 C25_3 C24_3 C22_3 119.4(6) . . ?
 C25_3 C24_3 C33_3 119.7(5) . . ?
 C33_3 C24_3 C22_3 120.7(5) . . ?
 C24_3 C25_3 H25_3 119.9 . . ?
 C24_3 C25_3 C26_3 120.2(7) . . ?
 C26_3 C25_3 H25_3 119.9 . . ?
 C25_3 C26_3 H26_3 119.0 . . ?
 C25_3 C26_3 C27_3 122.0(7) . . ?
 C27_3 C26_3 H26_3 119.0 . . ?
 C26_3 C27_3 C7_3 123.6(6) . . ?
 C26_3 C27_3 C28_3 117.4(5) . . ?
 C28_3 C27_3 C7_3 118.4(7) . . ?
 C29_3 C28_3 C27_3 121.0(5) . . ?
 C33_3 C28_3 C27_3 120.1(5) . . ?
 C33_3 C28_3 C29_3 118.8(5) . . ?
 C9_3 C29_3 C28_3 119.1(5) . . ?
 C30_3 C29_3 C9_3 120.1(5) . . ?
 C30_3 C29_3 C28_3 120.8(5) . . ?
 C29_3 C30_3 C36_3 119.2(5) . . ?
 C31_3 C30_3 C29_3 118.5(6) . . ?
 C31_3 C30_3 C36_3 122.2(6) . . ?
 C30_3 C31_3 H31_3 119.4 . . ?
 C32_3 C31_3 C30_3 121.1(6) . . ?
 C32_3 C31_3 H31_3 119.4 . . ?
 C31_3 C32_3 C33_3 120.9(6) . . ?
 C31_3 C32_3 C34_3 118.3(6) . . ?
 C33_3 C32_3 C34_3 120.7(5) . . ?
 C24_3 C33_3 C28_3 120.0(6) . . ?
 C24_3 C33_3 C32_3 120.3(5) . . ?
 C28_3 C33_3 C32_3 119.3(5) . . ?
 N21_3 C34_3 C32_3 114.5(5) . . ?
 O35_3 C34_3 N21_3 122.1(8) . . ?
 O35_3 C34_3 C32_3 123.3(8) . . ?
 C30_3 C36_3 C50_3 122.5(7) . . ?
 C76_3 C36_3 C30_3 118.1(7) . . ?
 C76_3 C36_3 C50_3 118.6(6) . . ?
 C42_3 N41_3 C57_3 116.4(7) . . ?
 C54_3 N41_3 C57_3 115.9(7) . . ?
 C54_3 N41_3 C42_3 127.8(6) . . ?
 N41_3 C57_3 H57A_3 109.5 . . ?
 N41_3 C57_3 H57B_3 109.5 . . ?
 N41_3 C57_3 H57C_3 109.5 . . ?
 H57A_3 C57_3 H57B_3 109.5 . . ?
 H57A_3 C57_3 H57C_3 109.5 . . ?
 H57B_3 C57_3 H57C_3 109.5 . . ?
 N41_3 C42_3 C44_3 115.3(5) . . ?
 O43_3 C42_3 N41_3 121.1(8) . . ?
 O43_3 C42_3 C44_3 123.5(8) . . ?
 C45_3 C44_3 C42_3 119.7(6) . . ?
 C45_3 C44_3 C53_3 118.8(6) . . ?
 C53_3 C44_3 C42_3 121.4(5) . . ?
 C44_3 C45_3 H45_3 119.9 . . ?
 C44_3 C45_3 C46_3 120.1(7) . . ?
 C46_3 C45_3 H45_3 119.9 . . ?
 C45_3 C46_3 C47_3 123.1(6) . . ?
 C45_3 C46_3 Br56_3 111.4(6) . . ?
 C47_3 C46_3 Br56_3 125.5(6) . . ?
 C46_3 C47_3 C48_3 114.0(5) . . ?
 C46_3 C47_3 C67_3 127.5(5) . . ?
 C48_3 C47_3 C67_3 117.4(6) . . ?
 C49_3 C48_3 C47_3 119.9(5) . . ?
 C53_3 C48_3 C47_3 121.6(5) . . ?
 C53_3 C48_3 C49_3 118.3(5) . . ?
 C50_3 C49_3 C48_3 120.2(5) . . ?
 C50_3 C49_3 C69_3 118.9(5) . . ?
 C69_3 C49_3 C48_3 119.5(7) . . ?
 C49_3 C50_3 C36_3 118.8(6) . . ?
 C51_3 C50_3 C36_3 120.6(8) . . ?
 C51_3 C50_3 C49_3 119.2(6) . . ?
 C50_3 C51_3 H51_3 119.4 . . ?
 C52_3 C51_3 C50_3 121.3(6) . . ?
 C52_3 C51_3 H51_3 119.4 . . ?
 C51_3 C52_3 C53_3 120.3(6) . . ?
 C51_3 C52_3 C54_3 118.7(6) . . ?
 C53_3 C52_3 C54_3 120.8(5) . . ?
 C44_3 C53_3 C48_3 120.1(5) . . ?
 C44_3 C53_3 C52_3 119.5(5) . . ?
 C48_3 C53_3 C52_3 120.4(5) . . ?
 N41_3 C54_3 C52_3 115.1(5) . . ?
 O55_3 C54_3 N41_3 121.4(8) . . ?
 O55_3 C54_3 C52_3 123.5(8) . . ?
 C62_3 N61_3 C77_3 116.1(7) . . ?
 C74_3 N61_3 C77_3 115.7(7) . . ?
 C74_3 N61_3 C62_3 128.2(6) . . ?
 N61_3 C77_3 H77A_3 109.5 . . ?
 N61_3 C77_3 H77B_3 109.5 . . ?
 N61_3 C77_3 H77C_3 109.5 . . ?
 H77A_3 C77_3 H77B_3 109.5 . . ?
 H77A_3 C77_3 H77C_3 109.5 . . ?
 H77B_3 C77_3 H77C_3 109.5 . . ?
 N61_3 C62_3 C64_3 115.1(5) . . ?
 O63_3 C62_3 N61_3 121.5(8) . . ?
 O63_3 C62_3 C64_3 123.4(8) . . ?
 C65_3 C64_3 C62_3 119.8(6) . . ?
 C65_3 C64_3 C73_3 119.0(6) . . ?
 C73_3 C64_3 C62_3 120.7(5) . . ?
 C64_3 C65_3 H65_3 119.9 . . ?
 C64_3 C65_3 C66_3 120.3(6) . . ?
 C66_3 C65_3 H65_3 119.9 . . ?
 C65_3 C66_3 H66_3 118.7 . . ?
 C65_3 C66_3 C67_3 122.6(7) . . ?
 C67_3 C66_3 H66_3 118.7 . . ?
 C66_3 C67_3 C47_3 125.8(7) . . ?
 C66_3 C67_3 C68_3 115.4(5) . . ?
 C68_3 C67_3 C47_3 118.0(7) . . ?
 C69_3 C68_3 C67_3 120.5(6) . . ?
 C73_3 C68_3 C67_3 118.7(7) . . ?
 C73_3 C68_3 C69_3 118.8(6) . . ?
 C68_3 C69_3 C49_3 118.7(5) . . ?
 C70_3 C69_3 C49_3 119.9(7) . . ?
 C70_3 C69_3 C68_3 120.6(6) . . ?
 C69_3 C70_3 C76_3 119.1(6) . . ?
 C71_3 C70_3 C69_3 118.7(6) . . ?
 C71_3 C70_3 C76_3 121.6(7) . . ?
 C70_3 C71_3 H71_3 119.3 . . ?
 C72_3 C71_3 C70_3 121.3(6) . . ?
 C72_3 C71_3 H71_3 119.3 . . ?
 C71_3 C72_3 C73_3 120.8(5) . . ?
 C71_3 C72_3 C74_3 118.8(6) . . ?
 C73_3 C72_3 C74_3 120.4(5) . . ?
 C64_3 C73_3 C68_3 119.9(6) . . ?
 C64_3 C73_3 C72_3 120.4(5) . . ?
 C72_3 C73_3 C68_3 119.2(6) . . ?
 N61_3 C74_3 C72_3 115.1(5) . . ?
 O75_3 C74_3 N61_3 121.7(8) . . ?
 O75_3 C74_3 C72_3 123.2(8) . . ?
 C36_3 C76_3 C10_3 118.5(6) . . ?
 C36_3 C76_3 C70_3 118.3(7) . . ?
 C70_3 C76_3 C10_3 122.5(7) . . ?
 C2_4 N1_4 C17_4 115.8(7) . . ?
 C14_4 N1_4 C17_4 115.8(7) . . ?
 C14_4 N1_4 C2_4 128.4(6) . . ?
 N1_4 C17_4 H17A_4 109.5 . . ?
 N1_4 C17_4 H17B_4 109.5 . . ?
 N1_4 C17_4 H17C_4 109.5 . . ?
 H17A_4 C17_4 H17B_4 109.5 . . ?
 H17A_4 C17_4 H17C_4 109.5 . . ?
 H17B_4 C17_4 H17C_4 109.5 . . ?
 N1_4 C2_4 C4_4 115.1(5) . . ?
 O3_4 C2_4 N1_4 121.7(8) . . ?
 O3_4 C2_4 C4_4 122.8(8) . . ?
 C5_4 C4_4 C2_4 119.2(6) . . ?
 C5_4 C4_4 C13_4 120.2(6) . . ?
 C13_4 C4_4 C2_4 120.4(5) . . ?
 C4_4 C5_4 H5_4 120.3 . . ?
 C4_4 C5_4 C6_4 119.4(7) . . ?
 C6_4 C5_4 H5_4 120.3 . . ?
 C5_4 C6_4 C7_4 121.6(6) . . ?
 C5_4 C6_4 Br16_4 113.3(6) . . ?
 C7_4 C6_4 Br16_4 125.0(6) . . ?
 C6_4 C7_4 C8_4 114.9(6) . . ?
 C6_4 C7_4 C27_4 126.4(7) . . ?
 C8_4 C7_4 C27_4 117.6(5) . . ?
 C9_4 C8_4 C7_4 121.2(5) . . ?
 C13_4 C8_4 C7_4 120.6(5) . . ?
 C13_4 C8_4 C9_4 118.3(5) . . ?
 C10_4 C9_4 C8_4 120.8(5) . . ?
 C10_4 C9_4 C29_4 119.5(5) . . ?
 C29_4 C9_4 C8_4 119.1(7) . . ?
 C9_4 C10_4 C76_4 119.5(6) . . ?
 C11_4 C10_4 C9_4 118.5(5) . . ?
 C11_4 C10_4 C76_4 121.9(7) . . ?
 C10_4 C11_4 H11_4 119.3 . . ?
 C12_4 C11_4 C10_4 121.4(6) . . ?
 C12_4 C11_4 H11_4 119.3 . . ?
 C11_4 C12_4 C13_4 120.8(6) . . ?
 C11_4 C12_4 C14_4 118.2(6) . . ?
 C13_4 C12_4 C14_4 120.4(6) . . ?
 C4_4 C13_4 C8_4 119.4(5) . . ?
 C4_4 C13_4 C12_4 120.6(5) . . ?
 C12_4 C13_4 C8_4 119.8(5) . . ?
 N1_4 C14_4 C12_4 114.7(5) . . ?
 O15_4 C14_4 N1_4 122.4(8) . . ?
 O15_4 C14_4 C12_4 122.8(8) . . ?
 C22_4 N21_4 C37_4 115.7(7) . . ?
 C22_4 N21_4 C34_4 128.8(6) . . ?
 C34_4 N21_4 C37_4 115.5(7) . . ?
 N21_4 C37_4 H37A_4 109.5 . . ?
 N21_4 C37_4 H37B_4 109.5 . . ?
 N21_4 C37_4 H37C_4 109.5 . . ?
 H37A_4 C37_4 H37B_4 109.5 . . ?
 H37A_4 C37_4 H37C_4 109.5 . . ?
 H37B_4 C37_4 H37C_4 109.5 . . ?
 N21_4 C22_4 C24_4 114.7(5) . . ?
 O23_4 C22_4 N21_4 121.8(8) . . ?
 O23_4 C22_4 C24_4 123.3(8) . . ?
 C25_4 C24_4 C22_4 119.0(6) . . ?
 C25_4 C24_4 C33_4 119.5(6) . . ?
 C33_4 C24_4 C22_4 120.7(6) . . ?
 C24_4 C25_4 H25_4 119.9 . . ?
 C24_4 C25_4 C26_4 120.2(7) . . ?
 C26_4 C25_4 H25_4 119.9 . . ?
 C25_4 C26_4 H26_4 119.0 . . ?
 C25_4 C26_4 C27_4 121.9(6) . . ?
 C27_4 C26_4 H26_4 119.0 . . ?
 C26_4 C27_4 C7_4 122.6(6) . . ?
 C26_4 C27_4 C28_4 117.7(6) . . ?
 C28_4 C27_4 C7_4 118.7(7) . . ?
 C29_4 C28_4 C27_4 121.3(5) . . ?
 C33_4 C28_4 C27_4 120.0(5) . . ?
 C33_4 C28_4 C29_4 118.6(5) . . ?
 C9_4 C29_4 C28_4 119.0(6) . . ?
 C30_4 C29_4 C9_4 120.0(5) . . ?
 C30_4 C29_4 C28_4 120.9(5) . . ?
 C29_4 C30_4 C31_4 118.6(5) . . ?
 C29_4 C30_4 C36_4 119.2(6) . . ?
 C31_4 C30_4 C36_4 122.2(6) . . ?
 C30_4 C31_4 H31_4 119.4 . . ?
 C32_4 C31_4 C30_4 121.2(6) . . ?
 C32_4 C31_4 H31_4 119.4 . . ?
 C31_4 C32_4 C33_4 121.0(5) . . ?
 C31_4 C32_4 C34_4 118.5(6) . . ?
 C33_4 C32_4 C34_4 120.4(5) . . ?
 C24_4 C33_4 C28_4 120.1(5) . . ?
 C24_4 C33_4 C32_4 120.4(5) . . ?
 C28_4 C33_4 C32_4 119.5(5) . . ?
 N21_4 C34_4 C32_4 114.7(5) . . ?
 O35_4 C34_4 N21_4 121.9(8) . . ?
 O35_4 C34_4 C32_4 123.4(8) . . ?
 C30_4 C36_4 C50_4 121.7(8) . . ?
 C76_4 C36_4 C30_4 117.1(8) . . ?
 C76_4 C36_4 C50_4 118.1(6) . . ?
 C42_4 N41_4 C57_4 116.1(7) . . ?
 C42_4 N41_4 C54_4 127.9(6) . . ?
 C54_4 N41_4 C57_4 116.0(7) . . ?
 N41_4 C57_4 H57A_4 109.5 . . ?
 N41_4 C57_4 H57B_4 109.5 . . ?
 N41_4 C57_4 H57C_4 109.5 . . ?
 H57A_4 C57_4 H57B_4 109.5 . . ?
 H57A_4 C57_4 H57C_4 109.5 . . ?
 H57B_4 C57_4 H57C_4 109.5 . . ?
 N41_4 C42_4 C44_4 115.0(5) . . ?
 O43_4 C42_4 N41_4 122.0(8) . . ?
 O43_4 C42_4 C44_4 123.0(8) . . ?
 C45_4 C44_4 C42_4 118.9(5) . . ?
 C45_4 C44_4 C53_4 119.5(5) . . ?
 C53_4 C44_4 C42_4 121.6(5) . . ?
 C44_4 C45_4 H45_4 119.9 . . ?
 C44_4 C45_4 C46_4 120.3(6) . . ?
 C46_4 C45_4 H45_4 119.9 . . ?
 C45_4 C46_4 C47_4 123.4(6) . . ?
 C45_4 C46_4 Br56_4 111.6(5) . . ?
 C47_4 C46_4 Br56_4 125.0(6) . . ?
 C46_4 C47_4 C48_4 115.0(5) . . ?
 C46_4 C47_4 C67_4 126.7(6) . . ?
 C48_4 C47_4 C67_4 118.3(6) . . ?
 C49_4 C48_4 C47_4 120.1(5) . . ?
 C53_4 C48_4 C47_4 121.1(5) . . ?
 C53_4 C48_4 C49_4 118.8(5) . . ?
 C50_4 C49_4 C48_4 119.9(6) . . ?
 C50_4 C49_4 C69_4 119.8(5) . . ?
 C69_4 C49_4 C48_4 118.9(7) . . ?
 C49_4 C50_4 C36_4 119.5(6) . . ?
 C49_4 C50_4 C51_4 119.2(5) . . ?
 C51_4 C50_4 C36_4 121.2(7) . . ?
 C50_4 C51_4 H51_4 119.3 . . ?
 C52_4 C51_4 C50_4 121.4(6) . . ?
 C52_4 C51_4 H51_4 119.3 . . ?
 C51_4 C52_4 C53_4 120.2(6) . . ?
 C51_4 C52_4 C54_4 119.1(6) . . ?
 C53_4 C52_4 C54_4 120.2(6) . . ?
 C44_4 C53_4 C48_4 119.9(6) . . ?
 C44_4 C53_4 C52_4 119.5(6) . . ?
 C48_4 C53_4 C52_4 119.8(6) . . ?
 N41_4 C54_4 C52_4 115.3(5) . . ?
 O55_4 C54_4 N41_4 121.4(8) . . ?
 O55_4 C54_4 C52_4 123.3(8) . . ?
 C62_4 N61_4 C77_4 116.1(7) . . ?
 C62_4 N61_4 C74_4 128.5(6) . . ?
 C74_4 N61_4 C77_4 115.4(7) . . ?
 N61_4 C77_4 H77A_4 109.5 . . ?
 N61_4 C77_4 H77B_4 109.5 . . ?
 N61_4 C77_4 H77C_4 109.5 . . ?
 H77A_4 C77_4 H77B_4 109.5 . . ?
 H77A_4 C77_4 H77C_4 109.5 . . ?
 H77B_4 C77_4 H77C_4 109.5 . . ?
 N61_4 C62_4 C64_4 114.7(5) . . ?
 O63_4 C62_4 N61_4 122.3(8) . . ?
 O63_4 C62_4 C64_4 122.9(8) . . ?
 C65_4 C64_4 C62_4 118.9(6) . . ?
 C65_4 C64_4 C73_4 119.2(7) . . ?
 C73_4 C64_4 C62_4 120.7(6) . . ?
 C64_4 C65_4 H65_4 120.0 . . ?
 C64_4 C65_4 C66_4 120.0(6) . . ?
 C66_4 C65_4 H65_4 120.0 . . ?
 C65_4 C66_4 H66_4 118.6 . . ?
 C65_4 C66_4 C67_4 122.8(6) . . ?
 C67_4 C66_4 H66_4 118.6 . . ?
 C66_4 C67_4 C47_4 124.2(6) . . ?
 C66_4 C67_4 C68_4 117.4(5) . . ?
 C68_4 C67_4 C47_4 118.4(6) . . ?
 C69_4 C68_4 C67_4 120.8(5) . . ?
 C73_4 C68_4 C67_4 119.6(5) . . ?
 C73_4 C68_4 C69_4 118.9(6) . . ?
 C68_4 C69_4 C49_4 118.8(7) . . ?
 C70_4 C69_4 C49_4 119.9(6) . . ?
 C70_4 C69_4 C68_4 120.5(5) . . ?
 C69_4 C70_4 C71_4 118.5(6) . . ?
 C69_4 C70_4 C76_4 118.6(5) . . ?
 C71_4 C70_4 C76_4 122.7(7) . . ?
 C70_4 C71_4 H71_4 119.2 . . ?
 C72_4 C71_4 C70_4 121.6(6) . . ?
 C72_4 C71_4 H71_4 119.2 . . ?
 C71_4 C72_4 C73_4 120.9(5) . . ?
 C71_4 C72_4 C74_4 119.3(6) . . ?
 C73_4 C72_4 C74_4 119.8(5) . . ?
 C64_4 C73_4 C68_4 120.1(5) . . ?
 C64_4 C73_4 C72_4 120.7(5) . . ?
 C68_4 C73_4 C72_4 119.0(5) . . ?
 N61_4 C74_4 C72_4 115.2(5) . . ?
 O75_4 C74_4 N61_4 121.2(8) . . ?
 O75_4 C74_4 C72_4 123.5(8) . . ?
 C36_4 C76_4 C10_4 117.7(6) . . ?
 C36_4 C76_4 C70_4 117.8(7) . . ?
 C70_4 C76_4 C10_4 122.4(8) . . ?
 C2_5 N1_5 C17_5 115.8(7) . . ?
 C2_5 N1_5 C14_5 128.4(6) . . ?
 C14_5 N1_5 C17_5 115.8(7) . . ?
 N1_5 C17_5 H17A_5 109.5 . . ?
 N1_5 C17_5 H17B_5 109.5 . . ?
 N1_5 C17_5 H17C_5 109.5 . . ?
 H17A_5 C17_5 H17B_5 109.5 . . ?
 H17A_5 C17_5 H17C_5 109.5 . . ?
 H17B_5 C17_5 H17C_5 109.5 . . ?
 N1_5 C2_5 C4_5 115.2(5) . . ?
 O3_5 C2_5 N1_5 121.8(7) . . ?
 O3_5 C2_5 C4_5 123.0(7) . . ?
 C5_5 C4_5 C2_5 119.0(6) . . ?
 C5_5 C4_5 C13_5 120.2(6) . . ?
 C13_5 C4_5 C2_5 120.4(5) . . ?
 C4_5 C5_5 H5_5 120.1 . . ?
 C4_5 C5_5 C6_5 119.7(6) . . ?
 C6_5 C5_5 H5_5 120.1 . . ?
 C5_5 C6_5 C7_5 122.5(6) . . ?
 C5_5 C6_5 Br16_5 113.4(5) . . ?
 C7_5 C6_5 Br16_5 124.1(6) . . ?
 C6_5 C7_5 C8_5 115.3(6) . . ?
 C6_5 C7_5 C27_5 126.6(6) . . ?
 C8_5 C7_5 C27_5 117.7(5) . . ?
 C7_5 C8_5 C9_5 120.8(5) . . ?
 C13_5 C8_5 C7_5 120.5(5) . . ?
 C13_5 C8_5 C9_5 118.5(5) . . ?
 C10_5 C9_5 C8_5 120.6(6) . . ?
 C10_5 C9_5 C29_5 119.4(5) . . ?
 C29_5 C9_5 C8_5 118.5(7) . . ?
 C9_5 C10_5 C11_5 118.2(5) . . ?
 C9_5 C10_5 C76_5 119.4(6) . . ?
 C11_5 C10_5 C76_5 122.1(7) . . ?
 C10_5 C11_5 H11_5 119.5 . . ?
 C12_5 C11_5 C10_5 121.1(7) . . ?
 C12_5 C11_5 H11_5 119.5 . . ?
 C11_5 C12_5 C13_5 120.8(6) . . ?
 C11_5 C12_5 C14_5 118.6(5) . . ?
 C13_5 C12_5 C14_5 120.4(5) . . ?
 C4_5 C13_5 C8_5 119.4(5) . . ?
 C4_5 C13_5 C12_5 120.8(5) . . ?
 C8_5 C13_5 C12_5 119.8(5) . . ?
 N1_5 C14_5 C12_5 114.8(5) . . ?
 O15_5 C14_5 N1_5 122.6(7) . . ?
 O15_5 C14_5 C12_5 122.6(7) . . ?
 C22_5 N21_5 C37_5 115.8(7) . . ?
 C22_5 N21_5 C34_5 128.4(6) . . ?
 C34_5 N21_5 C37_5 115.8(7) . . ?
 N21_5 C37_5 H37A_5 109.5 . . ?
 N21_5 C37_5 H37B_5 109.5 . . ?
 N21_5 C37_5 H37C_5 109.5 . . ?
 H37A_5 C37_5 H37B_5 109.5 . . ?
 H37A_5 C37_5 H37C_5 109.5 . . ?
 H37B_5 C37_5 H37C_5 109.5 . . ?
 N21_5 C22_5 C24_5 115.0(5) . . ?
 O23_5 C22_5 N21_5 121.8(7) . . ?
 O23_5 C22_5 C24_5 123.1(7) . . ?
 C25_5 C24_5 C22_5 119.6(5) . . ?
 C25_5 C24_5 C33_5 119.8(5) . . ?
 C33_5 C24_5 C22_5 120.6(5) . . ?
 C24_5 C25_5 H25_5 119.9 . . ?
 C24_5 C25_5 C26_5 120.2(7) . . ?
 C26_5 C25_5 H25_5 119.9 . . ?
 C25_5 C26_5 H26_5 119.3 . . ?
 C27_5 C26_5 C25_5 121.5(6) . . ?
 C27_5 C26_5 H26_5 119.3 . . ?
 C26_5 C27_5 C7_5 123.7(6) . . ?
 C26_5 C27_5 C28_5 117.8(5) . . ?
 C28_5 C27_5 C7_5 117.9(6) . . ?
 C29_5 C28_5 C27_5 121.3(5) . . ?
 C33_5 C28_5 C27_5 119.3(6) . . ?
 C33_5 C28_5 C29_5 118.8(5) . . ?
 C28_5 C29_5 C9_5 118.6(5) . . ?
 C30_5 C29_5 C9_5 120.0(5) . . ?
 C30_5 C29_5 C28_5 121.3(5) . . ?
 C29_5 C30_5 C31_5 118.1(5) . . ?
 C29_5 C30_5 C36_5 119.3(5) . . ?
 C31_5 C30_5 C36_5 122.6(6) . . ?
 C30_5 C31_5 H31_5 119.3 . . ?
 C32_5 C31_5 C30_5 121.3(6) . . ?
 C32_5 C31_5 H31_5 119.3 . . ?
 C31_5 C32_5 C33_5 121.2(5) . . ?
 C31_5 C32_5 C34_5 118.5(6) . . ?
 C33_5 C32_5 C34_5 120.1(5) . . ?
 C24_5 C33_5 C28_5 119.6(6) . . ?
 C24_5 C33_5 C32_5 120.7(5) . . ?
 C28_5 C33_5 C32_5 119.0(5) . . ?
 N21_5 C34_5 C32_5 115.0(5) . . ?
 O35_5 C34_5 N21_5 122.3(7) . . ?
 O35_5 C34_5 C32_5 122.7(7) . . ?
 C30_5 C36_5 C50_5 122.1(7) . . ?
 C76_5 C36_5 C30_5 117.3(7) . . ?
 C76_5 C36_5 C50_5 117.7(5) . . ?
 C42_5 N41_5 C57_5 115.9(7) . . ?
 C42_5 N41_5 C54_5 127.9(6) . . ?
 C54_5 N41_5 C57_5 116.2(7) . . ?
 N41_5 C57_5 H57A_5 109.5 . . ?
 N41_5 C57_5 H57B_5 109.5 . . ?
 N41_5 C57_5 H57C_5 109.5 . . ?
 H57A_5 C57_5 H57B_5 109.5 . . ?
 H57A_5 C57_5 H57C_5 109.5 . . ?
 H57B_5 C57_5 H57C_5 109.5 . . ?
 N41_5 C42_5 C44_5 115.2(5) . . ?
 O43_5 C42_5 N41_5 121.1(8) . . ?
 O43_5 C42_5 C44_5 123.6(8) . . ?
 C45_5 C44_5 C42_5 119.0(6) . . ?
 C45_5 C44_5 C53_5 118.8(6) . . ?
 C53_5 C44_5 C42_5 121.4(5) . . ?
 C44_5 C45_5 H45_5 119.9 . . ?
 C44_5 C45_5 C46_5 120.2(6) . . ?
 C46_5 C45_5 H45_5 119.9 . . ?
 C45_5 C46_5 C47_5 124.3(6) . . ?
 C45_5 C46_5 Br56_5 111.1(5) . . ?
 C47_5 C46_5 Br56_5 124.6(5) . . ?
 C46_5 C47_5 C48_5 114.6(5) . . ?
 C46_5 C47_5 C67_5 126.8(5) . . ?
 C48_5 C47_5 C67_5 118.6(5) . . ?
 C49_5 C48_5 C47_5 120.8(5) . . ?
 C53_5 C48_5 C47_5 121.0(5) . . ?
 C53_5 C48_5 C49_5 118.1(5) . . ?
 C50_5 C49_5 C48_5 120.9(5) . . ?
 C50_5 C49_5 C69_5 119.1(5) . . ?
 C69_5 C49_5 C48_5 120.0(5) . . ?
 C49_5 C50_5 C36_5 119.8(6) . . ?
 C49_5 C50_5 C51_5 118.7(5) . . ?
 C51_5 C50_5 C36_5 120.6(7) . . ?
 C50_5 C51_5 H51_5 119.5 . . ?
 C52_5 C51_5 C50_5 121.1(7) . . ?
 C52_5 C51_5 H51_5 119.5 . . ?
 C51_5 C52_5 C53_5 120.9(5) . . ?
 C51_5 C52_5 C54_5 118.6(5) . . ?
 C53_5 C52_5 C54_5 120.6(5) . . ?
 C44_5 C53_5 C48_5 120.2(5) . . ?
 C44_5 C53_5 C52_5 119.7(5) . . ?
 C48_5 C53_5 C52_5 119.9(5) . . ?
 N41_5 C54_5 C52_5 115.2(5) . . ?
 O55_5 C54_5 N41_5 121.6(8) . . ?
 O55_5 C54_5 C52_5 122.5(8) . . ?
 C62_5 N61_5 C77_5 116.0(7) . . ?
 C62_5 N61_5 C74_5 128.5(6) . . ?
 C74_5 N61_5 C77_5 115.5(7) . . ?
 N61_5 C77_5 H77A_5 109.5 . . ?
 N61_5 C77_5 H77B_5 109.5 . . ?
 N61_5 C77_5 H77C_5 109.5 . . ?
 H77A_5 C77_5 H77B_5 109.5 . . ?
 H77A_5 C77_5 H77C_5 109.5 . . ?
 H77B_5 C77_5 H77C_5 109.5 . . ?
 N61_5 C62_5 C64_5 114.8(5) . . ?
 O63_5 C62_5 N61_5 121.3(8) . . ?
 O63_5 C62_5 C64_5 123.8(8) . . ?
 C65_5 C64_5 C62_5 120.0(6) . . ?
 C65_5 C64_5 C73_5 119.1(5) . . ?
 C73_5 C64_5 C62_5 120.7(5) . . ?
 C64_5 C65_5 H65_5 120.2 . . ?
 C64_5 C65_5 C66_5 119.7(7) . . ?
 C66_5 C65_5 H65_5 120.2 . . ?
 C65_5 C66_5 H66_5 118.8 . . ?
 C65_5 C66_5 C67_5 122.4(8) . . ?
 C67_5 C66_5 H66_5 118.8 . . ?
 C66_5 C67_5 C47_5 125.0(6) . . ?
 C66_5 C67_5 C68_5 115.9(6) . . ?
 C68_5 C67_5 C47_5 118.5(5) . . ?
 C69_5 C68_5 C67_5 121.6(5) . . ?
 C73_5 C68_5 C67_5 119.6(5) . . ?
 C73_5 C68_5 C69_5 118.7(5) . . ?
 C68_5 C69_5 C49_5 119.5(5) . . ?
 C70_5 C69_5 C49_5 119.2(6) . . ?
 C70_5 C69_5 C68_5 120.6(6) . . ?
 C69_5 C70_5 C76_5 119.3(6) . . ?
 C71_5 C70_5 C69_5 118.2(5) . . ?
 C71_5 C70_5 C76_5 122.4(6) . . ?
 C70_5 C71_5 H71_5 119.3 . . ?
 C72_5 C71_5 C70_5 121.3(6) . . ?
 C72_5 C71_5 H71_5 119.3 . . ?
 C71_5 C72_5 C73_5 120.6(7) . . ?
 C71_5 C72_5 C74_5 118.3(6) . . ?
 C73_5 C72_5 C74_5 119.7(6) . . ?
 C64_5 C73_5 C68_5 120.5(5) . . ?
 C64_5 C73_5 C72_5 120.4(5) . . ?
 C68_5 C73_5 C72_5 118.8(5) . . ?
 N61_5 C74_5 C72_5 115.1(5) . . ?
 O75_5 C74_5 N61_5 121.9(8) . . ?
 O75_5 C74_5 C72_5 123.0(8) . . ?
 C36_5 C76_5 C10_5 118.0(6) . . ?
 C36_5 C76_5 C70_5 117.4(7) . . ?
 C70_5 C76_5 C10_5 122.2(7) . . ?
 C2_6 N1_6 C17_6 116.0(7) . . ?
 C2_6 N1_6 C14_6 128.0(6) . . ?
 C14_6 N1_6 C17_6 116.0(7) . . ?
 N1_6 C17_6 H17A_6 109.5 . . ?
 N1_6 C17_6 H17B_6 109.5 . . ?
 N1_6 C17_6 H17C_6 109.5 . . ?
 H17A_6 C17_6 H17B_6 109.5 . . ?
 H17A_6 C17_6 H17C_6 109.5 . . ?
 H17B_6 C17_6 H17C_6 109.5 . . ?
 N1_6 C2_6 C4_6 114.7(5) . . ?
 O3_6 C2_6 N1_6 122.1(7) . . ?
 O3_6 C2_6 C4_6 122.9(7) . . ?
 C5_6 C4_6 C2_6 118.4(6) . . ?
 C5_6 C4_6 C13_6 119.2(6) . . ?
 C13_6 C4_6 C2_6 121.3(5) . . ?
 C4_6 C5_6 H5_6 120.3 . . ?
 C4_6 C5_6 C6_6 119.4(6) . . ?
 C6_6 C5_6 H5_6 120.3 . . ?
 C5_6 C6_6 C7_6 124.1(6) . . ?
 C5_6 C6_6 Br16_6 112.1(5) . . ?
 C7_6 C6_6 Br16_6 123.7(5) . . ?
 C6_6 C7_6 C8_6 114.7(5) . . ?
 C6_6 C7_6 C27_6 126.4(5) . . ?
 C8_6 C7_6 C27_6 118.8(5) . . ?
 C7_6 C8_6 C9_6 120.2(5) . . ?
 C13_6 C8_6 C7_6 120.7(5) . . ?
 C13_6 C8_6 C9_6 118.7(5) . . ?
 C10_6 C9_6 C8_6 120.3(5) . . ?
 C10_6 C9_6 C29_6 119.6(5) . . ?
 C29_6 C9_6 C8_6 119.9(5) . . ?
 C9_6 C10_6 C11_6 118.9(5) . . ?
 C9_6 C10_6 C76_6 119.3(5) . . ?
 C11_6 C10_6 C76_6 120.8(7) . . ?
 C10_6 C11_6 H11_6 119.3 . . ?
 C12_6 C11_6 C10_6 121.4(6) . . ?
 C12_6 C11_6 H11_6 119.3 . . ?
 C11_6 C12_6 C13_6 120.7(5) . . ?
 C11_6 C12_6 C14_6 118.6(5) . . ?
 C13_6 C12_6 C14_6 120.6(5) . . ?
 C4_6 C13_6 C8_6 120.0(6) . . ?
 C4_6 C13_6 C12_6 119.6(5) . . ?
 C12_6 C13_6 C8_6 119.8(5) . . ?
 N1_6 C14_6 C12_6 115.3(5) . . ?
 O15_6 C14_6 N1_6 122.2(7) . . ?
 O15_6 C14_6 C12_6 122.5(7) . . ?
 C22_6 N21_6 C37_6 115.6(7) . . ?
 C22_6 N21_6 C34_6 128.6(6) . . ?
 C34_6 N21_6 C37_6 115.8(7) . . ?
 N21_6 C37_6 H37A_6 109.5 . . ?
 N21_6 C37_6 H37B_6 109.5 . . ?
 N21_6 C37_6 H37C_6 109.5 . . ?
 H37A_6 C37_6 H37B_6 109.5 . . ?
 H37A_6 C37_6 H37C_6 109.5 . . ?
 H37B_6 C37_6 H37C_6 109.5 . . ?
 N21_6 C22_6 C24_6 114.6(5) . . ?
 O23_6 C22_6 N21_6 122.2(7) . . ?
 O23_6 C22_6 C24_6 123.2(7) . . ?
 C25_6 C24_6 C22_6 119.3(5) . . ?
 C25_6 C24_6 C33_6 119.6(5) . . ?
 C33_6 C24_6 C22_6 121.0(5) . . ?
 C24_6 C25_6 H25_6 120.2 . . ?
 C24_6 C25_6 C26_6 119.7(6) . . ?
 C26_6 C25_6 H25_6 120.2 . . ?
 C25_6 C26_6 H26_6 119.0 . . ?
 C25_6 C26_6 C27_6 122.1(7) . . ?
 C27_6 C26_6 H26_6 119.0 . . ?
 C26_6 C27_6 C7_6 123.6(6) . . ?
 C26_6 C27_6 C28_6 116.9(6) . . ?
 C28_6 C27_6 C7_6 118.9(5) . . ?
 C29_6 C28_6 C27_6 121.0(5) . . ?
 C33_6 C28_6 C27_6 120.0(5) . . ?
 C33_6 C28_6 C29_6 118.6(6) . . ?
 C9_6 C29_6 C28_6 119.5(5) . . ?
 C30_6 C29_6 C9_6 120.1(5) . . ?
 C30_6 C29_6 C28_6 120.4(5) . . ?
 C29_6 C30_6 C31_6 118.7(5) . . ?
 C29_6 C30_6 C36_6 118.5(5) . . ?
 C31_6 C30_6 C36_6 122.8(5) . . ?
 C30_6 C31_6 H31_6 119.4 . . ?
 C32_6 C31_6 C30_6 121.2(6) . . ?
 C32_6 C31_6 H31_6 119.4 . . ?
 C31_6 C32_6 C33_6 120.7(5) . . ?
 C31_6 C32_6 C34_6 118.8(6) . . ?
 C33_6 C32_6 C34_6 120.1(5) . . ?
 C24_6 C33_6 C28_6 120.1(5) . . ?
 C24_6 C33_6 C32_6 120.4(5) . . ?
 C28_6 C33_6 C32_6 119.4(5) . . ?
 N21_6 C34_6 C32_6 114.9(5) . . ?
 O35_6 C34_6 N21_6 121.6(7) . . ?
 O35_6 C34_6 C32_6 123.5(7) . . ?
 C30_6 C36_6 C50_6 122.7(7) . . ?
 C76_6 C36_6 C30_6 117.9(7) . . ?
 C76_6 C36_6 C50_6 117.9(6) . . ?
 C42_6 N41_6 C57_6 116.0(7) . . ?
 C54_6 N41_6 C57_6 116.1(7) . . ?
 C54_6 N41_6 C42_6 127.8(6) . . ?
 N41_6 C57_6 H57A_6 109.5 . . ?
 N41_6 C57_6 H57B_6 109.5 . . ?
 N41_6 C57_6 H57C_6 109.5 . . ?
 H57A_6 C57_6 H57B_6 109.5 . . ?
 H57A_6 C57_6 H57C_6 109.5 . . ?
 H57B_6 C57_6 H57C_6 109.5 . . ?
 N41_6 C42_6 C44_6 115.3(5) . . ?
 O43_6 C42_6 N41_6 120.8(7) . . ?
 O43_6 C42_6 C44_6 123.9(7) . . ?
 C45_6 C44_6 C42_6 119.8(5) . . ?
 C45_6 C44_6 C53_6 118.8(5) . . ?
 C53_6 C44_6 C42_6 121.3(5) . . ?
 C44_6 C45_6 H45_6 119.9 . . ?
 C44_6 C45_6 C46_6 120.3(6) . . ?
 C46_6 C45_6 H45_6 119.9 . . ?
 C45_6 C46_6 C47_6 123.8(6) . . ?
 C45_6 C46_6 Br56_6 112.3(5) . . ?
 C47_6 C46_6 Br56_6 124.0(5) . . ?
 C46_6 C47_6 C48_6 113.5(6) . . ?
 C46_6 C47_6 C67_6 126.1(7) . . ?
 C48_6 C47_6 C67_6 118.6(5) . . ?
 C49_6 C48_6 C47_6 119.8(5) . . ?
 C53_6 C48_6 C47_6 121.5(5) . . ?
 C53_6 C48_6 C49_6 118.3(6) . . ?
 C50_6 C49_6 C48_6 119.8(5) . . ?
 C50_6 C49_6 C69_6 120.2(5) . . ?
 C69_6 C49_6 C48_6 119.4(6) . . ?
 C49_6 C50_6 C36_6 118.9(5) . . ?
 C49_6 C50_6 C51_6 119.6(6) . . ?
 C51_6 C50_6 C36_6 120.4(7) . . ?
 C50_6 C51_6 H51_6 119.6 . . ?
 C52_6 C51_6 C50_6 120.9(6) . . ?
 C52_6 C51_6 H51_6 119.6 . . ?
 C51_6 C52_6 C53_6 120.5(5) . . ?
 C51_6 C52_6 C54_6 118.7(6) . . ?
 C53_6 C52_6 C54_6 120.7(5) . . ?
 C44_6 C53_6 C48_6 120.2(5) . . ?
 C44_6 C53_6 C52_6 119.7(5) . . ?
 C48_6 C53_6 C52_6 120.1(5) . . ?
 N41_6 C54_6 C52_6 115.1(5) . . ?
 O55_6 C54_6 N41_6 121.6(7) . . ?
 O55_6 C54_6 C52_6 123.3(7) . . ?
 C62_6 N61_6 C77_6 116.1(7) . . ?
 C74_6 N61_6 C77_6 115.7(7) . . ?
 C74_6 N61_6 C62_6 128.2(6) . . ?
 N61_6 C77_6 H77A_6 109.5 . . ?
 N61_6 C77_6 H77B_6 109.5 . . ?
 N61_6 C77_6 H77C_6 109.5 . . ?
 H77A_6 C77_6 H77B_6 109.5 . . ?
 H77A_6 C77_6 H77C_6 109.5 . . ?
 H77B_6 C77_6 H77C_6 109.5 . . ?
 N61_6 C62_6 C64_6 115.3(5) . . ?
 O63_6 C62_6 N61_6 120.4(7) . . ?
 O63_6 C62_6 C64_6 124.1(7) . . ?
 C65_6 C64_6 C62_6 120.4(5) . . ?
 C65_6 C64_6 C73_6 118.9(5) . . ?
 C73_6 C64_6 C62_6 120.6(5) . . ?
 C64_6 C65_6 H65_6 119.7 . . ?
 C64_6 C65_6 C66_6 120.6(7) . . ?
 C66_6 C65_6 H65_6 119.7 . . ?
 C65_6 C66_6 H66_6 118.7 . . ?
 C65_6 C66_6 C67_6 122.6(6) . . ?
 C67_6 C66_6 H66_6 118.7 . . ?
 C66_6 C67_6 C47_6 124.6(6) . . ?
 C66_6 C67_6 C68_6 116.6(5) . . ?
 C68_6 C67_6 C47_6 118.8(5) . . ?
 C69_6 C68_6 C67_6 120.3(5) . . ?
 C73_6 C68_6 C67_6 120.1(5) . . ?
 C73_6 C68_6 C69_6 118.3(6) . . ?
 C49_6 C69_6 C68_6 119.3(6) . . ?
 C70_6 C69_6 C49_6 120.0(5) . . ?
 C70_6 C69_6 C68_6 120.0(5) . . ?
 C69_6 C70_6 C71_6 119.0(6) . . ?
 C69_6 C70_6 C76_6 118.4(5) . . ?
 C71_6 C70_6 C76_6 121.8(7) . . ?
 C70_6 C71_6 H71_6 119.3 . . ?
 C72_6 C71_6 C70_6 121.4(6) . . ?
 C72_6 C71_6 H71_6 119.3 . . ?
 C71_6 C72_6 C73_6 120.5(6) . . ?
 C71_6 C72_6 C74_6 118.4(6) . . ?
 C73_6 C72_6 C74_6 120.5(5) . . ?
 C64_6 C73_6 C68_6 120.4(5) . . ?
 C64_6 C73_6 C72_6 120.2(5) . . ?
 C68_6 C73_6 C72_6 119.3(5) . . ?
 N61_6 C74_6 C72_6 114.8(5) . . ?
 O75_6 C74_6 N61_6 121.6(7) . . ?
 O75_6 C74_6 C72_6 123.5(7) . . ?
 C36_6 C76_6 C10_6 118.3(5) . . ?
 C36_6 C76_6 C70_6 118.1(7) . . ?
 C70_6 C76_6 C10_6 121.8(7) . . ?
 C2_7 N1_7 C17_7 116.0(7) . . ?
 C2_7 N1_7 C14_7 128.1(6) . . ?
 C14_7 N1_7 C17_7 115.9(7) . . ?
 N1_7 C17_7 H17A_7 109.5 . . ?
 N1_7 C17_7 H17B_7 109.5 . . ?
 N1_7 C17_7 H17C_7 109.5 . . ?
 H17A_7 C17_7 H17B_7 109.5 . . ?
 H17A_7 C17_7 H17C_7 109.5 . . ?
 H17B_7 C17_7 H17C_7 109.5 . . ?
 N1_7 C2_7 C4_7 115.0(5) . . ?
 O3_7 C2_7 N1_7 121.7(8) . . ?
 O3_7 C2_7 C4_7 123.3(8) . . ?
 C5_7 C4_7 C2_7 119.1(6) . . ?
 C5_7 C4_7 C13_7 119.7(5) . . ?
 C13_7 C4_7 C2_7 121.1(5) . . ?
 C4_7 C5_7 H5_7 120.3 . . ?
 C4_7 C5_7 C6_7 119.5(7) . . ?
 C6_7 C5_7 H5_7 120.3 . . ?
 C5_7 C6_7 C7_7 122.7(6) . . ?
 C5_7 C6_7 Br16_7 111.6(6) . . ?
 C7_7 C6_7 Br16_7 125.7(6) . . ?
 C6_7 C7_7 C8_7 115.1(6) . . ?
 C6_7 C7_7 C27_7 126.4(7) . . ?
 C8_7 C7_7 C27_7 117.7(5) . . ?
 C7_7 C8_7 C9_7 120.6(5) . . ?
 C13_7 C8_7 C7_7 120.8(5) . . ?
 C13_7 C8_7 C9_7 118.0(6) . . ?
 C10_7 C9_7 C8_7 120.5(5) . . ?
 C10_7 C9_7 C29_7 119.1(6) . . ?
 C29_7 C9_7 C8_7 118.5(7) . . ?
 C9_7 C10_7 C76_7 119.6(6) . . ?
 C11_7 C10_7 C9_7 118.3(6) . . ?
 C11_7 C10_7 C76_7 120.7(8) . . ?
 C10_7 C11_7 H11_7 119.2 . . ?
 C12_7 C11_7 C10_7 121.6(7) . . ?
 C12_7 C11_7 H11_7 119.2 . . ?
 C11_7 C12_7 C13_7 120.5(6) . . ?
 C11_7 C12_7 C14_7 118.6(6) . . ?
 C13_7 C12_7 C14_7 120.7(5) . . ?
 C4_7 C13_7 C8_7 120.0(5) . . ?
 C4_7 C13_7 C12_7 119.9(5) . . ?
 C12_7 C13_7 C8_7 120.0(5) . . ?
 N1_7 C14_7 C12_7 115.1(5) . . ?
 O15_7 C14_7 N1_7 121.5(8) . . ?
 O15_7 C14_7 C12_7 123.4(8) . . ?
 C22_7 N21_7 C37_7 115.8(7) . . ?
 C34_7 N21_7 C37_7 115.7(7) . . ?
 C34_7 N21_7 C22_7 128.5(6) . . ?
 N21_7 C37_7 H37A_7 109.5 . . ?
 N21_7 C37_7 H37B_7 109.5 . . ?
 N21_7 C37_7 H37C_7 109.5 . . ?
 H37A_7 C37_7 H37B_7 109.5 . . ?
 H37A_7 C37_7 H37C_7 109.5 . . ?
 H37B_7 C37_7 H37C_7 109.5 . . ?
 N21_7 C22_7 C24_7 114.8(5) . . ?
 O23_7 C22_7 N21_7 121.9(8) . . ?
 O23_7 C22_7 C24_7 123.3(8) . . ?
 C25_7 C24_7 C22_7 119.2(7) . . ?
 C25_7 C24_7 C33_7 119.4(6) . . ?
 C33_7 C24_7 C22_7 120.8(6) . . ?
 C24_7 C25_7 H25_7 119.9 . . ?
 C24_7 C25_7 C26_7 120.1(6) . . ?
 C26_7 C25_7 H25_7 119.9 . . ?
 C25_7 C26_7 H26_7 118.8 . . ?
 C25_7 C26_7 C27_7 122.4(7) . . ?
 C27_7 C26_7 H26_7 118.8 . . ?
 C26_7 C27_7 C7_7 123.4(7) . . ?
 C26_7 C27_7 C28_7 117.3(5) . . ?
 C28_7 C27_7 C7_7 119.2(6) . . ?
 C29_7 C28_7 C27_7 120.8(5) . . ?
 C33_7 C28_7 C27_7 120.1(5) . . ?
 C33_7 C28_7 C29_7 118.9(6) . . ?
 C28_7 C29_7 C9_7 117.9(8) . . ?
 C30_7 C29_7 C9_7 120.3(6) . . ?
 C30_7 C29_7 C28_7 120.4(5) . . ?
 C29_7 C30_7 C36_7 119.1(5) . . ?
 C31_7 C30_7 C29_7 118.4(6) . . ?
 C31_7 C30_7 C36_7 121.6(8) . . ?
 C30_7 C31_7 H31_7 119.3 . . ?
 C32_7 C31_7 C30_7 121.5(7) . . ?
 C32_7 C31_7 H31_7 119.3 . . ?
 C31_7 C32_7 C33_7 120.6(6) . . ?
 C31_7 C32_7 C34_7 118.9(6) . . ?
 C33_7 C32_7 C34_7 120.4(5) . . ?
 C24_7 C33_7 C28_7 120.0(6) . . ?
 C24_7 C33_7 C32_7 120.0(6) . . ?
 C28_7 C33_7 C32_7 119.3(5) . . ?
 N21_7 C34_7 C32_7 114.9(5) . . ?
 O35_7 C34_7 N21_7 121.7(8) . . ?
 O35_7 C34_7 C32_7 123.4(8) . . ?
 C30_7 C36_7 C50_7 121.9(8) . . ?
 C76_7 C36_7 C30_7 117.2(8) . . ?
 C76_7 C36_7 C50_7 118.3(6) . . ?
 C42_7 N41_7 C57_7 116.0(7) . . ?
 C42_7 N41_7 C54_7 128.0(6) . . ?
 C54_7 N41_7 C57_7 116.0(7) . . ?
 N41_7 C57_7 H57A_7 109.5 . . ?
 N41_7 C57_7 H57B_7 109.5 . . ?
 N41_7 C57_7 H57C_7 109.5 . . ?
 H57A_7 C57_7 H57B_7 109.5 . . ?
 H57A_7 C57_7 H57C_7 109.5 . . ?
 H57B_7 C57_7 H57C_7 109.5 . . ?
 N41_7 C42_7 C44_7 115.1(5) . . ?
 O43_7 C42_7 N41_7 121.3(8) . . ?
 O43_7 C42_7 C44_7 123.5(8) . . ?
 C45_7 C44_7 C42_7 119.3(6) . . ?
 C45_7 C44_7 C53_7 119.2(6) . . ?
 C53_7 C44_7 C42_7 121.3(5) . . ?
 C44_7 C45_7 H45_7 120.2 . . ?
 C44_7 C45_7 C46_7 119.7(6) . . ?
 C46_7 C45_7 H45_7 120.2 . . ?
 C45_7 C46_7 C47_7 122.6(6) . . ?
 C45_7 C46_7 Br56_7 112.3(6) . . ?
 C47_7 C46_7 Br56_7 125.1(6) . . ?
 C46_7 C47_7 C48_7 114.1(6) . . ?
 C46_7 C47_7 C67_7 126.5(7) . . ?
 C48_7 C47_7 C67_7 118.1(5) . . ?
 C49_7 C48_7 C47_7 120.5(5) . . ?
 C53_7 C48_7 C47_7 120.7(5) . . ?
 C53_7 C48_7 C49_7 118.8(5) . . ?
 C50_7 C49_7 C48_7 119.9(5) . . ?
 C50_7 C49_7 C69_7 119.6(5) . . ?
 C69_7 C49_7 C48_7 119.5(7) . . ?
 C49_7 C50_7 C36_7 119.4(6) . . ?
 C49_7 C50_7 C51_7 119.1(5) . . ?
 C51_7 C50_7 C36_7 121.4(7) . . ?
 C50_7 C51_7 H51_7 119.3 . . ?
 C52_7 C51_7 C50_7 121.4(7) . . ?
 C52_7 C51_7 H51_7 119.3 . . ?
 C51_7 C52_7 C53_7 120.3(6) . . ?
 C51_7 C52_7 C54_7 119.1(6) . . ?
 C53_7 C52_7 C54_7 120.3(6) . . ?
 C44_7 C53_7 C48_7 120.0(6) . . ?
 C44_7 C53_7 C52_7 119.9(5) . . ?
 C48_7 C53_7 C52_7 119.6(6) . . ?
 N41_7 C54_7 C52_7 115.2(5) . . ?
 O55_7 C54_7 N41_7 121.6(8) . . ?
 O55_7 C54_7 C52_7 123.2(8) . . ?
 C62_7 N61_7 C77_7 115.8(7) . . ?
 C62_7 N61_7 C74_7 128.4(6) . . ?
 C74_7 N61_7 C77_7 115.8(7) . . ?
 N61_7 C77_7 H77A_7 109.5 . . ?
 N61_7 C77_7 H77B_7 109.5 . . ?
 N61_7 C77_7 H77C_7 109.5 . . ?
 H77A_7 C77_7 H77B_7 109.5 . . ?
 H77A_7 C77_7 H77C_7 109.5 . . ?
 H77B_7 C77_7 H77C_7 109.5 . . ?
 N61_7 C62_7 C64_7 115.0(5) . . ?
 O63_7 C62_7 N61_7 121.6(8) . . ?
 O63_7 C62_7 C64_7 123.4(8) . . ?
 C65_7 C64_7 C62_7 119.5(6) . . ?
 C65_7 C64_7 C73_7 119.2(7) . . ?
 C73_7 C64_7 C62_7 120.9(6) . . ?
 C64_7 C65_7 H65_7 120.1 . . ?
 C64_7 C65_7 C66_7 119.7(8) . . ?
 C66_7 C65_7 H65_7 120.1 . . ?
 C65_7 C66_7 H66_7 118.9 . . ?
 C65_7 C66_7 C67_7 122.2(7) . . ?
 C67_7 C66_7 H66_7 118.9 . . ?
 C66_7 C67_7 C47_7 122.5(7) . . ?
 C66_7 C67_7 C68_7 117.1(6) . . ?
 C68_7 C67_7 C47_7 118.3(7) . . ?
 C69_7 C68_7 C67_7 121.0(5) . . ?
 C73_7 C68_7 C67_7 119.4(6) . . ?
 C73_7 C68_7 C69_7 118.6(6) . . ?
 C68_7 C69_7 C49_7 119.0(5) . . ?
 C70_7 C69_7 C49_7 119.9(6) . . ?
 C70_7 C69_7 C68_7 120.9(5) . . ?
 C69_7 C70_7 C71_7 118.5(5) . . ?
 C69_7 C70_7 C76_7 119.6(5) . . ?
 C71_7 C70_7 C76_7 121.8(6) . . ?
 C70_7 C71_7 H71_7 119.2 . . ?
 C72_7 C71_7 C70_7 121.6(6) . . ?
 C72_7 C71_7 H71_7 119.2 . . ?
 C71_7 C72_7 C73_7 120.7(6) . . ?
 C71_7 C72_7 C74_7 119.0(6) . . ?
 C73_7 C72_7 C74_7 120.2(5) . . ?
 C64_7 C73_7 C68_7 120.1(5) . . ?
 C64_7 C73_7 C72_7 120.4(5) . . ?
 C68_7 C73_7 C72_7 119.3(6) . . ?
 N61_7 C74_7 C72_7 115.0(5) . . ?
 O75_7 C74_7 N61_7 121.4(8) . . ?
 O75_7 C74_7 C72_7 123.4(8) . . ?
 C36_7 C76_7 C10_7 117.9(6) . . ?
 C36_7 C76_7 C70_7 118.4(7) . . ?
 C70_7 C76_7 C10_7 122.4(8) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.305
_oxdiff_exptl_absorpt_empirical_full_min  0.831
