data_a_sq
_audit_creation_date              2014-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number            2013-4
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ?
;
_chemical_formula_moiety          '2(C46 H22 Cl4 N12 O12)'
_chemical_formula_sum             ''
_chemical_formula_weight          2153.11
_chemical_absolute_configuration  ?
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 '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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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       'monoclinic'
_space_group_IT_number            7
_space_group_name_H-M_alt         'P 1 n 1'
_space_group_name_Hall            'P -2yac'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x+1/2, -y, z+1/2'

_cell_length_a                    12.671(3)
_cell_length_b                    26.317(5)
_cell_length_c                    16.009(3)
_cell_angle_alpha                 90
_cell_angle_beta                  111.17(3)
_cell_angle_gamma                 90
_cell_volume                      4978(2)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     15596
_cell_measurement_temperature     173.1500
_cell_measurement_theta_max       31.1566
_cell_measurement_theta_min       1.3640
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.312
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.5633
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    ?
_exptl_crystal_colour             Colorless
_exptl_crystal_density_diffrn     1.436
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              2184
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.07
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.1044
_diffrn_reflns_av_unetI/netI      0.1417
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_number             17230
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          25.200
_diffrn_reflns_theta_min          1.889
_diffrn_ambient_temperature       173.1500
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type   'multiwire proportional'
_diffrn_measurement_method        dtprofit2.ref
_diffrn_number_total              10677
_diffrn_orient_matrix_type        d*Trek
_diffrn_orient_matrix_UB_11       -0.0372
_diffrn_orient_matrix_UB_12       0.0759
_diffrn_orient_matrix_UB_13       0.0038
_diffrn_orient_matrix_UB_21       -0.0230
_diffrn_orient_matrix_UB_22       -0.0099
_diffrn_orient_matrix_UB_23       -0.0286
_diffrn_orient_matrix_UB_31       -0.0520
_diffrn_orient_matrix_UB_32       -0.0007
_diffrn_orient_matrix_UB_33       0.0422
_diffrn_radiation_detector        CCD
_diffrn_radiation_monochromator   Confocal
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Rotating Anode'
_diffrn_source_current            24.0000
_diffrn_source_power              1.2000
_diffrn_source_voltage            50.0000
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.998
_reflns_Friedel_fraction_full     0.943
_reflns_Friedel_fraction_max      0.947
_reflns_number_gt                 7475
_reflns_number_total              10342
_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        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
????
;
_refine_diff_density_max          0.523
_refine_diff_density_min          -0.556
_refine_diff_density_rms          0.119
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.6(2)
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.060
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      1159
_refine_ls_number_reflns          10342
_refine_ls_number_restraints      681
_refine_ls_R_factor_all           0.1383
_refine_ls_R_factor_gt            0.1128
_refine_ls_restrained_S_all       1.036
_refine_ls_shift/su_max           0.115
_refine_ls_shift/su_mean          0.024
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1440P)²+12.9633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2713
_refine_ls_wR_factor_ref          0.2964
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C42-C41
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C20A(H20A,H20B), C27A(H27A,H27B), C20(H20C,H20D), C27(H27C,H27D)
4.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C7A(H7A), C9A(H9A), C14A(H14A), C15A(H15A), C16A(H16A), C18A(H18A),
 C22A(H22A), C23A(H23A), C25A(H25A), C26A(H26A), C30A(H30A), C32A(H32A),
 C34A(H34A), C39A(H39A), C40A(H40A), C41A(H41A), C43A(H43A), C5(H5), C7(H7),
 C9(H9), C14(H14), C15(H15), C16(H16), C18(H18), C22(H22), C23(H23), C25(H25),
 C26(H26), C30(H30), C32(H32), C34(H34), C39(H39), C40(H40), C41(H41), C43(H43)
;
_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
 Cl1A Cl 0.2661(4) 0.12376(19) -0.3026(3) 0.0356(12) Uani 1 1 d . . . . .
 Cl2A Cl 0.2692(4) 0.53769(17) -0.0333(3) 0.0325(11) Uani 1 1 d . . . . .
 Cl3A Cl -0.2746(4) 0.41044(19) 0.1684(3) 0.0344(11) Uani 1 1 d . . . . .
 Cl4A Cl 0.4640(5) 0.7055(2) 0.1823(4) 0.0437(13) Uani 1 1 d . . . . .
 O1A O 0.5080(9) 0.4944(4) 0.6098(8) 0.017(2) Uiso 1 1 d . . . . .
 O2A O 0.4666(10) 0.2125(5) -0.0237(9) 0.026(3) Uani 1 1 d . . . . .
 O3A O 0.4688(14) 0.3800(6) 0.0814(12) 0.054(4) Uani 1 1 d . . . . .
 O4A O 0.0728(11) 0.2147(5) -0.1363(10) 0.033(3) Uani 1 1 d . . . . .
 O5A O 0.0125(10) 0.5171(4) 0.3820(8) 0.025(3) Uani 1 1 d . . . . .
 O6A O 0.1269(11) 0.4007(5) 0.2187(9) 0.033(3) Uani 1 1 d . . . . .
 O7A O 0.3960(10) 0.5258(4) 0.2000(8) 0.017(2) Uiso 1 1 d . . . . .
 O8A O 0.0820(11) 0.3818(5) -0.0131(9) 0.032(3) Uani 1 1 d . . . . .
 O9A O 0.6581(13) 0.2036(6) 0.3135(10) 0.047(4) Uani 1 1 d . . . . .
 O10A O 0.3020(13) 0.6325(5) 0.3895(10) 0.044(4) Uani 1 1 d . . . . .
 O11A O 0.3730(12) 0.4341(5) 0.5871(9) 0.035(3) Uani 1 1 d . . . . .
 O13A O 0.5952(15) 0.2746(6) 0.3545(11) 0.052(4) Uani 1 1 d . . . . .
 N1A N 0.1728(13) 0.1713(6) -0.2047(11) 0.026(3) Uani 1 1 d . . . . .
 N2A N 0.3625(14) 0.1712(6) -0.1618(10) 0.035(4) Uani 1 1 d . . . . .
 N3A N 0.2621(13) 0.2142(5) -0.0742(10) 0.027(4) Uani 1 1 d . . . . .
 N4A N 0.3738(16) 0.4522(7) 0.0239(13) 0.044(5) Uani 1 1 d . . . . .
 N5A N 0.1697(16) 0.4506(7) -0.0309(13) 0.046(5) Uani 1 1 d . . . . .
 N6A N 0.2734(13) 0.3752(5) 0.0390(10) 0.025(3) Uani 1 1 d . . . . .
 N7A N -0.1231(14) 0.4648(5) 0.2800(11) 0.026(3) Uiso 1 1 d . . . . .
 N8A N -0.0613(13) 0.4041(5) 0.1938(9) 0.023(3) Uani 1 1 d . . . . .
 N9A N 0.0783(11) 0.4595(5) 0.3050(9) 0.016(3) Uani 1 1 d . . . . .
 N10A N 0.4227(13) 0.6117(6) 0.1893(11) 0.030(4) Uani 1 1 d . . . . .
 N11A N 0.3659(12) 0.6672(5) 0.2892(10) 0.021(3) Uiso 1 1 d . . . . .
 N12A N 0.3445(11) 0.5777(5) 0.2972(9) 0.014(3) Uani 1 1 d . . . . .
 C1A C 0.1749(12) 0.2001(5) -0.1398(9) 0.005(3) Uiso 1 1 d . . . . .
 C2A C 0.2557(13) 0.1598(6) -0.2117(9) 0.013(3) Uani 1 1 d . . . . .
 C3A C 0.3719(15) 0.2017(6) -0.0858(12) 0.022(4) Uani 1 1 d . . . . .
 C4A C 0.4708(15) 0.2479(6) 0.0423(12) 0.023(4) Uiso 1 1 d . . . . .
 C5A C 0.5205(18) 0.2289(8) 0.1285(14) 0.039(5) Uiso 1 1 d . . . . .
 H5A H 0.5378 0.1945 0.1371 0.046 Uiso 1 1 calc R . . . .
 C6A C 0.546(2) 0.2628(9) 0.2063(16) 0.052(6) Uani 1 1 d . . . . .
 C7A C 0.5233(11) 0.3119(5) 0.1872(9) 0.005(3) Uiso 1 1 d . . . . .
 H7A H 0.5385 0.3346 0.2346 0.006 Uiso 1 1 calc R . . . .
 C8A C 0.4791(15) 0.3306(7) 0.1018(14) 0.032(4) Uani 1 1 d . . . . .
 C9A C 0.4541(12) 0.2955(5) 0.0316(10) 0.011(3) Uiso 1 1 d . . . . .
 H9A H 0.4233 0.3078 -0.0267 0.013 Uiso 1 1 calc R . . . .
 C10A C 0.3660(19) 0.4054(8) 0.0409(14) 0.039(5) Uani 1 1 d . . . . .
 C11A C 0.2794(17) 0.4739(7) -0.0058(14) 0.032(5) Uani 1 1 d . . . . .
 C12A C 0.1774(16) 0.4030(7) 0.0014(12) 0.024(4) Uani 1 1 d . . . . .
 C13A C 0.0700(12) 0.3258(6) -0.0120(10) 0.012(3) Uani 1 1 d . . . . .
 C14A C 0.0146(16) 0.3101(7) 0.0485(13) 0.027(4) Uiso 1 1 d . . . . .
 H14A H -0.0063 0.3330 0.0840 0.033 Uiso 1 1 calc R . . . .
 C15A C -0.0064(15) 0.2544(6) 0.0498(12) 0.025(4) Uani 1 1 d . . . . .
 H15A H -0.0381 0.2405 0.0888 0.030 Uiso 1 1 calc R . . . .
 C16A C 0.0207(13) 0.2264(7) -0.0046(11) 0.019(3) Uani 1 1 d . . . . .
 H16A H 0.0136 0.1914 -0.0009 0.023 Uiso 1 1 calc R . . . .
 C17A C 0.0616(16) 0.2460(7) -0.0715(12) 0.024(4) Uiso 1 1 d . . . . .
 C18A C 0.0943(18) 0.2969(8) -0.0677(14) 0.041(5) Uani 1 1 d . . . . .
 H18A H 0.1319 0.3094 -0.1037 0.049 Uiso 1 1 calc R . . . .
 C19A C 0.6112(17) 0.2461(7) 0.2996(14) 0.029(4) Uiso 1 1 d . . . . .
 C20A C 0.6548(19) 0.2673(8) 0.4507(13) 0.033(5) Uani 1 1 d . . . . .
 H20A H 0.7326 0.2787 0.4683 0.040 Uiso 1 1 calc R . . . .
 H20B H 0.6547 0.2317 0.4664 0.040 Uiso 1 1 calc R . . . .
 C21A C 0.5922(18) 0.2983(7) 0.4959(13) 0.035(5) Uani 1 1 d . . . . .
 C22A C 0.6699(18) 0.3434(8) 0.5487(14) 0.037(5) Uani 1 1 d . . . . .
 H22A H 0.7428 0.3494 0.5501 0.045 Uiso 1 1 calc R . . . .
 C23A C 0.6129(15) 0.3745(7) 0.5953(12) 0.024(4) Uani 1 1 d . . . . .
 H23A H 0.6543 0.4006 0.6316 0.028 Uiso 1 1 calc R . . . .
 C24A C 0.516(2) 0.3687(8) 0.5902(15) 0.045(5) Uani 1 1 d . . . . .
 C25A C 0.4449(14) 0.3280(6) 0.5351(10) 0.017(3) Uani 1 1 d . . . . .
 H25A H 0.3709 0.3231 0.5320 0.020 Uiso 1 1 calc R . . . .
 C26A C 0.4903(18) 0.2986(7) 0.4898(14) 0.031(4) Uani 1 1 d . . . . .
 H26A H 0.4420 0.2759 0.4493 0.037 Uiso 1 1 calc R . . . .
 C27A C 0.4579(13) 0.4032(6) 0.6470(11) 0.016(3) Uiso 1 1 d . . . . .
 H27A H 0.4251 0.3813 0.6800 0.020 Uiso 1 1 calc R . . . .
 H27B H 0.5150 0.4243 0.6897 0.020 Uiso 1 1 calc R . . . .
 C28A C 0.4096(17) 0.4854(7) 0.5731(13) 0.034(5) Uani 1 1 d . . . . .
 C29A C 0.3061(15) 0.5140(7) 0.5071(13) 0.027(4) Uani 1 1 d . . . . .
 C30A C 0.3423(17) 0.5614(7) 0.4813(12) 0.026(4) Uani 1 1 d . . . . .
 H30A H 0.4171 0.5722 0.5048 0.032 Uiso 1 1 calc R . . . .
 C31A C 0.2639(14) 0.5876(6) 0.4234(11) 0.015(3) Uiso 1 1 d . . . . .
 C32A C 0.1504(19) 0.5765(8) 0.3933(15) 0.040(5) Uani 1 1 d . . . . .
 H32A H 0.0971 0.5992 0.3571 0.048 Uiso 1 1 calc R . . . .
 C33A C 0.1191(15) 0.5331(7) 0.4169(12) 0.025(4) Uani 1 1 d . . . . .
 C34A C 0.2044(16) 0.4989(8) 0.4770(12) 0.028(4) Uani 1 1 d . . . . .
 H34A H 0.1844 0.4673 0.4925 0.034 Uiso 1 1 calc R . . . .
 C35A C -0.0075(16) 0.4802(6) 0.3214(12) 0.024(4) Uani 1 1 d . . . . .
 C36A C -0.1354(12) 0.4290(5) 0.2256(10) 0.008(3) Uiso 1 1 d . . . . .
 C37A C 0.0526(19) 0.4217(8) 0.2487(14) 0.043(5) Uani 1 1 d . . . . .
 C38A C 0.2351(16) 0.4228(7) 0.2596(12) 0.026(4) Uiso 1 1 d . . . . .
 C39A C 0.3193(15) 0.3990(7) 0.3262(12) 0.022(4) Uiso 1 1 d . . . . .
 H39A H 0.3064 0.3685 0.3505 0.026 Uiso 1 1 calc R . . . .
 C40A C 0.416(2) 0.4199(9) 0.3539(18) 0.062(7) Uani 1 1 d . . . . .
 H40A H 0.4711 0.4063 0.4047 0.074 Uiso 1 1 calc R . . . .
 C41A C 0.4486(14) 0.4640(6) 0.3119(11) 0.016(3) Uiso 1 1 d . . . . .
 H41A H 0.5215 0.4774 0.3316 0.020 Uiso 1 1 calc R . . . .
 C42A C 0.3636(10) 0.4828(4) 0.2430(8) -0.001(2) Uiso 1 1 d . . . . .
 C43A C 0.2533(18) 0.4669(7) 0.2087(14) 0.034(5) Uani 1 1 d . . . . .
 H43A H 0.1973 0.4818 0.1600 0.040 Uiso 1 1 calc R . . . .
 C44A C 0.3815(16) 0.5678(7) 0.2348(13) 0.033(5) Uani 1 1 d . . . . .
 C45A C 0.3411(15) 0.6238(7) 0.3171(11) 0.020(4) Uani 1 1 d . . . . .
 C46A C 0.4166(17) 0.6543(7) 0.2334(14) 0.035(5) Uani 1 1 d . . . . .
 Cl1 Cl 0.4985(5) 0.6231(2) 0.9997(4) 0.0502(15) Uani 1 1 d . . . . .
 Cl2 Cl 0.4954(5) 1.0360(2) 0.7337(4) 0.0499(15) Uani 1 1 d . . . . .
 Cl3 Cl 1.0381(5) 0.91048(19) 0.5300(4) 0.0383(12) Uani 1 1 d . . . . .
 Cl4 Cl 0.2971(4) 1.20575(17) 0.5120(3) 0.0298(11) Uani 1 1 d . . . . .
 O1 O 0.2594(13) 0.9929(6) 0.1014(10) 0.052(4) Uani 1 1 d . . . . .
 O2 O 0.2963(12) 0.7072(5) 0.7242(9) 0.032(3) Uani 1 1 d . . . . .
 O3 O 0.2936(10) 0.8821(4) 0.6146(8) 0.018(2) Uani 1 1 d . . . . .
 O4 O 0.6846(10) 0.7110(4) 0.8298(7) 0.016(2) Uani 1 1 d . . . . .
 O5 O 0.7577(13) 1.0133(5) 0.3137(10) 0.043(4) Uani 1 1 d . . . . .
 O6 O 0.6379(11) 0.9013(4) 0.4824(8) 0.026(3) Uani 1 1 d . . . . .
 O7 O 0.3662(13) 1.0253(5) 0.4983(10) 0.043(4) Uani 1 1 d . . . . .
 O8 O 0.6870(11) 0.8811(4) 0.7165(9) 0.026(3) Uani 1 1 d . . . . .
 O9 O 0.0893(10) 0.7064(4) 0.3762(8) 0.019(2) Uiso 1 1 d . . . . .
 O10 O 0.4681(11) 1.1338(4) 0.3130(8) 0.022(3) Uani 1 1 d . . . . .
 O11 O 0.3940(11) 0.9363(4) 0.1128(8) 0.026(3) Uani 1 1 d . . . . .
 O13 O 0.1680(11) 0.7784(5) 0.3442(8) 0.026(3) Uani 1 1 d . . . . .
 N1 N 0.5999(13) 0.6726(6) 0.9104(10) 0.026(3) Uani 1 1 d . . . . .
 N2 N 0.3881(12) 0.6726(5) 0.8459(10) 0.022(3) Uiso 1 1 d . . . . .
 N3 N 0.4861(11) 0.7163(5) 0.7679(9) 0.017(3) Uiso 1 1 d . . . . .
 N4 N 0.3911(11) 0.9520(5) 0.6696(9) 0.015(3) Uiso 1 1 d . . . . .
 N5 N 0.5908(11) 0.9532(5) 0.7185(9) 0.016(3) Uiso 1 1 d . . . . .
 N6 N 0.4899(14) 0.8768(5) 0.6627(10) 0.028(4) Uani 1 1 d . . . . .
 N7 N 0.8819(15) 0.9665(6) 0.4132(13) 0.036(4) Uani 1 1 d . . . . .
 N8 N 0.8195(13) 0.9051(6) 0.4946(10) 0.030(4) Uani 1 1 d . . . . .
 N9 N 0.6912(15) 0.9599(6) 0.3976(12) 0.039(4) Uani 1 1 d . . . . .
 N10 N 0.3309(13) 1.1081(6) 0.4989(10) 0.025(3) Uani 1 1 d . . . . .
 N11 N 0.3865(14) 1.1641(6) 0.4097(12) 0.035(4) Uani 1 1 d . . . . .
 N12 N 0.4168(16) 1.0756(7) 0.4014(12) 0.041(4) Uani 1 1 d . . . . .
 C1 C 0.589(2) 0.7017(9) 0.8334(17) 0.051(6) Uani 1 1 d . . . . .
 C2 C 0.4843(17) 0.6603(7) 0.9094(15) 0.036(5) Uani 1 1 d . . . . .
 C3 C 0.4094(16) 0.6974(7) 0.7840(13) 0.027(4) Uani 1 1 d . . . . .
 C4 C 0.2839(15) 0.7408(7) 0.6509(13) 0.029(4) Uani 1 1 d . . . . .
 C5 C 0.2320(12) 0.7267(6) 0.5628(9) 0.010(3) Uani 1 1 d . . . . .
 H5 H 0.2123 0.6928 0.5490 0.012 Uiso 1 1 calc R . . . .
 C6 C 0.2099(11) 0.7599(5) 0.4981(9) 0.006(3) Uiso 1 1 d . . . . .
 C7 C 0.233(2) 0.8123(10) 0.5160(18) 0.060(7) Uani 1 1 d . . . . .
 H7 H 0.2127 0.8362 0.4700 0.072 Uiso 1 1 calc R . . . .
 C8 C 0.2872(15) 0.8268(6) 0.6040(12) 0.021(4) Uiso 1 1 d . . . . .
 C9 C 0.3179(17) 0.7960(8) 0.6823(14) 0.040(5) Uani 1 1 d . . . . .
 H9 H 0.3521 0.8069 0.7412 0.048 Uiso 1 1 calc R . . . .
 C10 C 0.3955(13) 0.9022(6) 0.6456(10) 0.013(3) Uani 1 1 d . . . . .
 C11 C 0.4971(17) 0.9720(7) 0.7067(13) 0.028(4) Uani 1 1 d . . . . .
 C12 C 0.5802(14) 0.9019(6) 0.6994(12) 0.022(4) Uani 1 1 d . . . . .
 C13 C 0.6963(16) 0.8291(7) 0.7010(12) 0.031(4) Uani 1 1 d . . . . .
 C14 C 0.7413(14) 0.8106(6) 0.6468(11) 0.019(4) Uiso 1 1 d . . . . .
 H14 H 0.7527 0.8322 0.6048 0.023 Uiso 1 1 calc R . . . .
 C15 C 0.7716(15) 0.7630(6) 0.6485(12) 0.025(4) Uiso 1 1 d . . . . .
 H15 H 0.8037 0.7512 0.6082 0.029 Uiso 1 1 calc R . . . .
 C16 C 0.7538(16) 0.7265(8) 0.7171(12) 0.035(5) Uani 1 1 d . . . . .
 H16 H 0.7838 0.6938 0.7262 0.042 Uiso 1 1 calc R . . . .
 C17 C 0.6949(14) 0.7439(6) 0.7612(12) 0.021(4) Uani 1 1 d . . . . .
 C18 C 0.6678(12) 0.7946(5) 0.7629(10) 0.010(3) Uiso 1 1 d . . . . .
 H18 H 0.6331 0.8066 0.8012 0.012 Uiso 1 1 calc R . . . .
 C19 C 0.1532(15) 0.7414(7) 0.4032(13) 0.025(4) Uani 1 1 d . . . . .
 C20 C 0.113(2) 0.7648(10) 0.2506(18) 0.057(7) Uani 1 1 d . . . . .
 H20C H 0.0315 0.7657 0.2333 0.068 Uiso 1 1 calc R . . . .
 H20D H 0.1355 0.7309 0.2396 0.068 Uiso 1 1 calc R . . . .
 C21 C 0.1529(16) 0.8046(7) 0.1981(13) 0.027(4) Uani 1 1 d . . . . .
 C22 C 0.1040(18) 0.8407(8) 0.1467(14) 0.036(5) Uani 1 1 d . . . . .
 H22 H 0.0287 0.8457 0.1398 0.044 Uiso 1 1 calc R . . . .
 C23 C 0.144(2) 0.8727(9) 0.1009(18) 0.056(6) Uani 1 1 d . . . . .
 H23 H 0.0985 0.8981 0.0657 0.068 Uiso 1 1 calc R . . . .
 C24 C 0.2639(13) 0.8667(6) 0.1076(11) 0.016(3) Uani 1 1 d . . . . .
 C25 C 0.327(2) 0.8284(9) 0.1613(17) 0.057(6) Uani 1 1 d . . . . .
 H25 H 0.4027 0.8245 0.1690 0.068 Uiso 1 1 calc R . . . .
 C26 C 0.275(2) 0.7944(9) 0.2053(17) 0.053(6) Uani 1 1 d . . . . .
 H26 H 0.3146 0.7667 0.2376 0.064 Uiso 1 1 calc R . . . .
 C27 C 0.3124(19) 0.8976(7) 0.0570(15) 0.045(5) Uani 1 1 d . . . . .
 H27C H 0.2521 0.9148 0.0100 0.054 Uiso 1 1 calc R . . . .
 H27D H 0.3513 0.8757 0.0286 0.054 Uiso 1 1 calc R . . . .
 C28 C 0.3552(14) 0.9774(6) 0.1281(11) 0.016(3) Uani 1 1 d . . . . .
 C29 C 0.4379(14) 1.0142(6) 0.1822(12) 0.021(4) Uiso 1 1 d . . . . .
 C30 C 0.4129(16) 1.0575(7) 0.2150(13) 0.027(4) Uiso 1 1 d . . . . .
 H30 H 0.3366 1.0657 0.1980 0.033 Uiso 1 1 calc R . . . .
 C31 C 0.4906(19) 1.0919(8) 0.2725(14) 0.038(5) Uani 1 1 d . . . . .
 C32 C 0.6106(15) 1.0768(6) 0.3057(12) 0.019(4) Uiso 1 1 d . . . . .
 H32 H 0.6671 1.0962 0.3468 0.023 Uiso 1 1 calc R . . . .
 C33 C 0.6339(16) 1.0293(7) 0.2692(13) 0.027(4) Uani 1 1 d . . . . .
 C34 C 0.5630(15) 0.9988(7) 0.2137(12) 0.026(4) Uani 1 1 d . . . . .
 H34 H 0.5863 0.9691 0.1939 0.031 Uiso 1 1 calc R . . . .
 C35 C 0.7767(17) 0.9759(7) 0.3780(13) 0.029(4) Uiso 1 1 d . . . . .
 C36 C 0.896(2) 0.9275(9) 0.4788(17) 0.053(6) Uani 1 1 d . . . . .
 C37 C 0.7229(11) 0.9238(5) 0.4610(9) 0.004(3) Uiso 1 1 d . . . . .
 C38 C 0.5271(14) 0.9228(6) 0.4513(11) 0.019(4) Uani 1 1 d . . . . .
 C39 C 0.4480(19) 0.9006(8) 0.3743(16) 0.041(5) Uani 1 1 d . . . . .
 H39 H 0.4693 0.8738 0.3460 0.050 Uiso 1 1 calc R . . . .
 C40 C 0.3320(12) 0.9200(5) 0.3387(10) 0.010(3) Uiso 1 1 d . . . . .
 H40 H 0.2772 0.9044 0.2902 0.012 Uiso 1 1 calc R . . . .
 C41 C 0.3080(18) 0.9594(8) 0.3769(14) 0.044(5) Uani 1 1 d D . . . .
 H41 H 0.2350 0.9725 0.3532 0.052 Uiso 1 1 calc R . . . .
 C42 C 0.3867(19) 0.9835(9) 0.4523(15) 0.060(7) Uani 1 1 d D . . . .
 C43 C 0.4999(14) 0.9631(6) 0.4889(12) 0.017(3) Uani 1 1 d . . . . .
 H43 H 0.5536 0.9782 0.5387 0.021 Uiso 1 1 calc R . . . .
 C44 C 0.3707(13) 1.0755(6) 0.4643(11) 0.016(3) Uani 1 1 d . . . . .
 C45 C 0.4240(17) 1.1252(7) 0.3715(13) 0.031(4) Uani 1 1 d . . . . .
 C46 C 0.3463(18) 1.1552(7) 0.4728(12) 0.031(4) Uani 1 1 d . . . . .


_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
 Cl1A C2A 1.782(16) . ?
 Cl2A C11A 1.727(19) . ?
 Cl3A C36A 1.738(15) . ?
 Cl4A C46A 1.79(2) . ?
 O1A C28A 1.19(2) . ?
 O2A C3A 1.28(2) . ?
 O2A C4A 1.40(2) . ?
 O3A C8A 1.33(2) . ?
 O3A C10A 1.40(3) . ?
 O4A C1A 1.370(19) . ?
 O4A C17A 1.37(2) . ?
 O5A C33A 1.33(2) . ?
 O5A C35A 1.329(19) . ?
 O6A C37A 1.32(3) . ?
 O6A C38A 1.41(2) . ?
 O7A C42A 1.457(15) . ?
 O7A C44A 1.28(2) . ?
 O8A C12A 1.27(2) . ?
 O8A C13A 1.48(2) . ?
 O9A C19A 1.25(2) . ?
 O10A C31A 1.45(2) . ?
 O10A C45A 1.43(2) . ?
 O11A C27A 1.41(2) . ?
 O11A C28A 1.47(2) . ?
 O13A C19A 1.23(2) . ?
 O13A C20A 1.46(3) . ?
 N1A C1A 1.28(2) . ?
 N1A C2A 1.14(2) . ?
 N2A C2A 1.33(2) . ?
 N2A C3A 1.43(2) . ?
 N3A C1A 1.27(2) . ?
 N3A C3A 1.51(2) . ?
 N4A C10A 1.27(3) . ?
 N4A C11A 1.25(3) . ?
 N5A C11A 1.44(3) . ?
 N5A C12A 1.35(2) . ?
 N6A C10A 1.41(3) . ?
 N6A C12A 1.36(2) . ?
 N7A C35A 1.43(2) . ?
 N7A C36A 1.25(2) . ?
 N8A C36A 1.38(2) . ?
 N8A C37A 1.47(2) . ?
 N9A C35A 1.32(2) . ?
 N9A C37A 1.30(2) . ?
 N10A C44A 1.55(2) . ?
 N10A C46A 1.34(2) . ?
 N11A C45A 1.31(2) . ?
 N11A C46A 1.32(2) . ?
 N12A C44A 1.27(2) . ?
 N12A C45A 1.26(2) . ?
 C4A C5A 1.39(3) . ?
 C4A C9A 1.27(2) . ?
 C5A H5A 0.9300 . ?
 C5A C6A 1.47(3) . ?
 C6A C7A 1.34(3) . ?
 C6A C19A 1.49(3) . ?
 C7A H7A 0.9300 . ?
 C7A C8A 1.37(2) . ?
 C8A C9A 1.40(2) . ?
 C9A H9A 0.9300 . ?
 C13A C14A 1.45(2) . ?
 C13A C18A 1.29(2) . ?
 C14A H14A 0.9300 . ?
 C14A C15A 1.49(3) . ?
 C15A H15A 0.9300 . ?
 C15A C16A 1.28(2) . ?
 C16A H16A 0.9300 . ?
 C16A C17A 1.44(2) . ?
 C17A C18A 1.40(3) . ?
 C18A H18A 0.9300 . ?
 C20A H20A 0.9700 . ?
 C20A H20B 0.9700 . ?
 C20A C21A 1.49(3) . ?
 C21A C22A 1.58(3) . ?
 C21A C26A 1.26(3) . ?
 C22A H22A 0.9300 . ?
 C22A C23A 1.46(3) . ?
 C23A H23A 0.9300 . ?
 C23A C24A 1.21(3) . ?
 C24A C25A 1.47(3) . ?
 C24A C27A 1.63(3) . ?
 C25A H25A 0.9300 . ?
 C25A C26A 1.33(3) . ?
 C26A H26A 0.9300 . ?
 C27A H27A 0.9700 . ?
 C27A H27B 0.9700 . ?
 C28A C29A 1.55(3) . ?
 C29A C30A 1.44(2) . ?
 C29A C34A 1.27(2) . ?
 C30A H30A 0.9300 . ?
 C30A C31A 1.29(2) . ?
 C31A C32A 1.37(3) . ?
 C32A H32A 0.9300 . ?
 C32A C33A 1.31(3) . ?
 C33A C34A 1.47(3) . ?
 C34A H34A 0.9300 . ?
 C38A C39A 1.36(3) . ?
 C38A C43A 1.48(3) . ?
 C39A H39A 0.9300 . ?
 C39A C40A 1.27(3) . ?
 C40A H40A 0.9300 . ?
 C40A C41A 1.47(3) . ?
 C41A H41A 0.9300 . ?
 C41A C42A 1.328(18) . ?
 C42A C43A 1.37(2) . ?
 C43A H43A 0.9300 . ?
 Cl1 C2 1.70(2) . ?
 Cl2 C11 1.741(18) . ?
 Cl3 C36 1.74(3) . ?
 Cl4 C46 1.68(2) . ?
 O1 C28 1.20(2) . ?
 O2 C3 1.43(2) . ?
 O2 C4 1.43(2) . ?
 O3 C8 1.46(2) . ?
 O3 C10 1.316(19) . ?
 O4 C1 1.26(3) . ?
 O4 C17 1.440(19) . ?
 O5 C33 1.53(2) . ?
 O5 C35 1.38(2) . ?
 O6 C37 1.376(18) . ?
 O6 C38 1.43(2) . ?
 O7 C42 1.40(3) . ?
 O7 C44 1.44(2) . ?
 O8 C12 1.39(2) . ?
 O8 C13 1.40(2) . ?
 O9 C19 1.20(2) . ?
 O10 C31 1.36(2) . ?
 O10 C45 1.27(2) . ?
 O11 C27 1.50(2) . ?
 O11 C28 1.249(18) . ?
 O13 C19 1.41(2) . ?
 O13 C20 1.45(3) . ?
 N1 C1 1.41(3) . ?
 N1 C2 1.49(2) . ?
 N2 C2 1.31(2) . ?
 N2 C3 1.29(2) . ?
 N3 C1 1.40(3) . ?
 N3 C3 1.20(2) . ?
 N4 C10 1.37(2) . ?
 N4 C11 1.36(2) . ?
 N5 C11 1.24(2) . ?
 N5 C12 1.38(2) . ?
 N6 C10 1.31(2) . ?
 N6 C12 1.27(2) . ?
 N7 C35 1.27(3) . ?
 N7 C36 1.43(3) . ?
 N8 C36 1.24(3) . ?
 N8 C37 1.25(2) . ?
 N9 C35 1.30(2) . ?
 N9 C37 1.34(2) . ?
 N10 C44 1.22(2) . ?
 N10 C46 1.34(2) . ?
 N11 C45 1.36(2) . ?
 N11 C46 1.31(2) . ?
 N12 C44 1.33(2) . ?
 N12 C45 1.40(2) . ?
 C4 C5 1.38(2) . ?
 C4 C9 1.55(3) . ?
 C5 H5 0.9300 . ?
 C5 C6 1.31(2) . ?
 C6 C7 1.42(3) . ?
 C6 C19 1.51(2) . ?
 C7 H7 0.9300 . ?
 C7 C8 1.38(3) . ?
 C8 C9 1.42(3) . ?
 C9 H9 0.9300 . ?
 C13 C14 1.29(2) . ?
 C13 C18 1.48(2) . ?
 C14 H14 0.9300 . ?
 C14 C15 1.31(2) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.54(3) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.28(3) . ?
 C17 C18 1.38(2) . ?
 C18 H18 0.9300 . ?
 C20 H20C 0.9700 . ?
 C20 H20D 0.9700 . ?
 C20 C21 1.54(3) . ?
 C21 C22 1.26(3) . ?
 C21 C26 1.53(3) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.33(3) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.49(3) . ?
 C24 C25 1.38(3) . ?
 C24 C27 1.43(3) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.44(3) . ?
 C26 H26 0.9300 . ?
 C27 H27C 0.9700 . ?
 C27 H27D 0.9700 . ?
 C28 C29 1.46(2) . ?
 C29 C30 1.34(2) . ?
 C29 C34 1.53(2) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.41(3) . ?
 C31 C32 1.47(3) . ?
 C32 H32 0.9300 . ?
 C32 C33 1.46(2) . ?
 C33 C34 1.29(3) . ?
 C34 H34 0.9300 . ?
 C38 C39 1.40(3) . ?
 C38 C43 1.33(2) . ?
 C39 H39 0.9300 . ?
 C39 C40 1.46(3) . ?
 C40 H40 0.9300 . ?
 C40 C41 1.30(2) . ?
 C41 H41 0.9300 . ?
 C41 C42 1.409(11) . ?
 C42 C43 1.44(3) . ?
 C43 H43 0.9300 . ?

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
 C3A O2A C4A 120.2(14) . . ?
 C8A O3A C10A 124.9(17) . . ?
 C17A O4A C1A 123.8(14) . . ?
 C35A O5A C33A 115.7(14) . . ?
 C37A O6A C38A 111.0(15) . . ?
 C44A O7A C42A 110.8(13) . . ?
 C12A O8A C13A 121.8(14) . . ?
 C45A O10A C31A 115.5(13) . . ?
 C27A O11A C28A 115.3(14) . . ?
 C19A O13A C20A 121.2(17) . . ?
 C2A N1A C1A 119.2(16) . . ?
 C2A N2A C3A 113.0(14) . . ?
 C1A N3A C3A 113.5(14) . . ?
 C11A N4A C10A 113(2) . . ?
 C12A N5A C11A 111.2(17) . . ?
 C12A N6A C10A 108.0(15) . . ?
 C36A N7A C35A 112.6(15) . . ?
 C36A N8A C37A 106.4(14) . . ?
 C37A N9A C35A 115.7(16) . . ?
 C46A N10A C44A 106.3(16) . . ?
 C45A N11A C46A 104.0(14) . . ?
 C45A N12A C44A 116.8(15) . . ?
 N1A C1A O4A 117.2(14) . . ?
 N3A C1A O4A 115.8(13) . . ?
 N3A C1A N1A 126.9(15) . . ?
 N1A C2A Cl1A 124.4(14) . . ?
 N1A C2A N2A 131.0(16) . . ?
 N2A C2A Cl1A 104.5(11) . . ?
 O2A C3A N2A 123.4(16) . . ?
 O2A C3A N3A 120.3(15) . . ?
 N2A C3A N3A 115.6(15) . . ?
 C5A C4A O2A 113.0(15) . . ?
 C9A C4A O2A 126.7(16) . . ?
 C9A C4A C5A 118.9(17) . . ?
 C4A C5A H5A 119.9 . . ?
 C4A C5A C6A 120.4(19) . . ?
 C6A C5A H5A 119.8 . . ?
 C5A C6A C19A 123(2) . . ?
 C7A C6A C5A 115(2) . . ?
 C7A C6A C19A 120.7(19) . . ?
 C6A C7A H7A 118.2 . . ?
 C6A C7A C8A 123.6(16) . . ?
 C8A C7A H7A 118.2 . . ?
 O3A C8A C7A 124.3(18) . . ?
 O3A C8A C9A 118.2(17) . . ?
 C7A C8A C9A 117.2(16) . . ?
 C4A C9A C8A 124.3(16) . . ?
 C4A C9A H9A 117.8 . . ?
 C8A C9A H9A 117.8 . . ?
 O3A C10A N6A 111.6(17) . . ?
 N4A C10A O3A 116(2) . . ?
 N4A C10A N6A 132(2) . . ?
 N4A C11A Cl2A 120.8(16) . . ?
 N4A C11A N5A 127.3(19) . . ?
 N5A C11A Cl2A 111.5(15) . . ?
 O8A C12A N5A 113.9(17) . . ?
 O8A C12A N6A 118.9(16) . . ?
 N5A C12A N6A 127.0(17) . . ?
 C14A C13A O8A 111.7(14) . . ?
 C18A C13A O8A 121.7(16) . . ?
 C18A C13A C14A 126.1(17) . . ?
 C13A C14A H14A 122.5 . . ?
 C13A C14A C15A 115.0(16) . . ?
 C15A C14A H14A 122.5 . . ?
 C14A C15A H15A 121.2 . . ?
 C16A C15A C14A 117.6(17) . . ?
 C16A C15A H15A 121.2 . . ?
 C15A C16A H16A 118.1 . . ?
 C15A C16A C17A 123.8(17) . . ?
 C17A C16A H16A 118.1 . . ?
 O4A C17A C16A 120.6(16) . . ?
 O4A C17A C18A 120.0(16) . . ?
 C18A C17A C16A 119.4(17) . . ?
 C13A C18A C17A 117.0(19) . . ?
 C13A C18A H18A 121.5 . . ?
 C17A C18A H18A 121.5 . . ?
 O9A C19A C6A 119.9(19) . . ?
 O13A C19A O9A 128(2) . . ?
 O13A C19A C6A 111.4(18) . . ?
 O13A C20A H20A 110.6 . . ?
 O13A C20A H20B 110.5 . . ?
 O13A C20A C21A 106.0(16) . . ?
 H20A C20A H20B 108.7 . . ?
 C21A C20A H20A 110.5 . . ?
 C21A C20A H20B 110.5 . . ?
 C20A C21A C22A 109.4(18) . . ?
 C26A C21A C20A 132(2) . . ?
 C26A C21A C22A 117.4(19) . . ?
 C21A C22A H22A 124.2 . . ?
 C23A C22A C21A 111.6(17) . . ?
 C23A C22A H22A 124.3 . . ?
 C22A C23A H23A 117.5 . . ?
 C24A C23A C22A 125(2) . . ?
 C24A C23A H23A 117.6 . . ?
 C23A C24A C25A 121.0(19) . . ?
 C23A C24A C27A 122.8(19) . . ?
 C25A C24A C27A 116.1(17) . . ?
 C24A C25A H25A 121.3 . . ?
 C26A C25A C24A 117.5(17) . . ?
 C26A C25A H25A 121.2 . . ?
 C21A C26A C25A 127(2) . . ?
 C21A C26A H26A 116.7 . . ?
 C25A C26A H26A 116.7 . . ?
 O11A C27A C24A 109.0(14) . . ?
 O11A C27A H27A 109.9 . . ?
 O11A C27A H27B 109.9 . . ?
 C24A C27A H27A 109.9 . . ?
 C24A C27A H27B 109.9 . . ?
 H27A C27A H27B 108.3 . . ?
 O1A C28A O11A 115.9(17) . . ?
 O1A C28A C29A 135.7(17) . . ?
 O11A C28A C29A 108.3(14) . . ?
 C30A C29A C28A 109.7(15) . . ?
 C34A C29A C28A 127.0(17) . . ?
 C34A C29A C30A 123.3(18) . . ?
 C29A C30A H30A 122.3 . . ?
 C31A C30A C29A 115.4(17) . . ?
 C31A C30A H30A 122.3 . . ?
 C30A C31A O10A 115.6(16) . . ?
 C30A C31A C32A 125.2(18) . . ?
 C32A C31A O10A 119.2(16) . . ?
 C31A C32A H32A 121.0 . . ?
 C33A C32A C31A 118(2) . . ?
 C33A C32A H32A 120.9 . . ?
 O5A C33A C34A 118.5(16) . . ?
 C32A C33A O5A 121.4(18) . . ?
 C32A C33A C34A 119.8(18) . . ?
 C29A C34A C33A 117.7(18) . . ?
 C29A C34A H34A 121.2 . . ?
 C33A C34A H34A 121.1 . . ?
 O5A C35A N7A 116.0(16) . . ?
 N9A C35A O5A 119.4(16) . . ?
 N9A C35A N7A 124.6(15) . . ?
 N7A C36A Cl3A 115.1(12) . . ?
 N7A C36A N8A 132.9(15) . . ?
 N8A C36A Cl3A 111.5(11) . . ?
 O6A C37A N8A 109.0(17) . . ?
 N9A C37A O6A 122.5(18) . . ?
 N9A C37A N8A 126.9(19) . . ?
 O6A C38A C43A 112.6(16) . . ?
 C39A C38A O6A 121.9(16) . . ?
 C39A C38A C43A 124.0(17) . . ?
 C38A C39A H39A 121.4 . . ?
 C40A C39A C38A 117.3(19) . . ?
 C40A C39A H39A 121.4 . . ?
 C39A C40A H40A 117.3 . . ?
 C39A C40A C41A 125(2) . . ?
 C41A C40A H40A 117.5 . . ?
 C40A C41A H41A 123.3 . . ?
 C42A C41A C40A 113.4(16) . . ?
 C42A C41A H41A 123.4 . . ?
 C41A C42A O7A 113.5(12) . . ?
 C41A C42A C43A 128.6(14) . . ?
 C43A C42A O7A 117.9(13) . . ?
 C38A C43A H43A 124.5 . . ?
 C42A C43A C38A 110.9(17) . . ?
 C42A C43A H43A 124.6 . . ?
 O7A C44A N10A 108.3(16) . . ?
 N12A C44A O7A 131.8(18) . . ?
 N12A C44A N10A 119.8(16) . . ?
 N11A C45A O10A 109.5(14) . . ?
 N12A C45A O10A 114.4(15) . . ?
 N12A C45A N11A 136.1(16) . . ?
 N10A C46A Cl4A 107.1(15) . . ?
 N11A C46A Cl4A 116.1(14) . . ?
 N11A C46A N10A 135.1(19) . . ?
 C3 O2 C4 116.6(14) . . ?
 C10 O3 C8 116.7(12) . . ?
 C1 O4 C17 120.3(16) . . ?
 C35 O5 C33 114.6(15) . . ?
 C37 O6 C38 120.2(11) . . ?
 C42 O7 C44 118.9(16) . . ?
 C12 O8 C13 119.1(13) . . ?
 C45 O10 C31 115.3(15) . . ?
 C28 O11 C27 118.1(15) . . ?
 C19 O13 C20 113.0(15) . . ?
 C1 N1 C2 108.5(17) . . ?
 C3 N2 C2 108.9(16) . . ?
 C3 N3 C1 109.4(17) . . ?
 C11 N4 C10 110.9(13) . . ?
 C11 N5 C12 110.3(15) . . ?
 C12 N6 C10 115.9(15) . . ?
 C35 N7 C36 107.6(19) . . ?
 C36 N8 C37 116.4(18) . . ?
 C35 N9 C37 111.3(16) . . ?
 C44 N10 C46 112.1(16) . . ?
 C46 N11 C45 120.6(17) . . ?
 C44 N12 C45 111.1(17) . . ?
 O4 C1 N1 111(2) . . ?
 O4 C1 N3 124(2) . . ?
 N3 C1 N1 125(2) . . ?
 N1 C2 Cl1 108.3(14) . . ?
 N2 C2 Cl1 125.5(15) . . ?
 N2 C2 N1 126.0(18) . . ?
 N2 C3 O2 99.7(15) . . ?
 N3 C3 O2 118.4(17) . . ?
 N3 C3 N2 141.5(19) . . ?
 O2 C4 C9 112.2(16) . . ?
 C5 C4 O2 123.0(15) . . ?
 C5 C4 C9 124.1(16) . . ?
 C4 C5 H5 119.3 . . ?
 C6 C5 C4 121.3(15) . . ?
 C6 C5 H5 119.4 . . ?
 C5 C6 C7 121.4(16) . . ?
 C5 C6 C19 118.1(13) . . ?
 C7 C6 C19 120.5(16) . . ?
 C6 C7 H7 121.2 . . ?
 C8 C7 C6 118(2) . . ?
 C8 C7 H7 121.0 . . ?
 C7 C8 O3 112.3(17) . . ?
 C7 C8 C9 128.2(19) . . ?
 C9 C8 O3 118.7(16) . . ?
 C4 C9 H9 126.4 . . ?
 C8 C9 C4 107.1(17) . . ?
 C8 C9 H9 126.4 . . ?
 O3 C10 N4 110.8(13) . . ?
 N6 C10 O3 124.9(14) . . ?
 N6 C10 N4 123.7(15) . . ?
 N4 C11 Cl2 112.5(13) . . ?
 N5 C11 Cl2 116.5(15) . . ?
 N5 C11 N4 130.8(17) . . ?
 N5 C12 O8 109.4(13) . . ?
 N6 C12 O8 122.6(16) . . ?
 N6 C12 N5 127.6(17) . . ?
 O8 C13 C18 115.0(15) . . ?
 C14 C13 O8 124.8(17) . . ?
 C14 C13 C18 119.4(17) . . ?
 C13 C14 H14 118.5 . . ?
 C13 C14 C15 123.0(17) . . ?
 C15 C14 H14 118.6 . . ?
 C14 C15 H15 120.1 . . ?
 C14 C15 C16 119.7(16) . . ?
 C16 C15 H15 120.2 . . ?
 C15 C16 H16 122.2 . . ?
 C17 C16 C15 115.7(17) . . ?
 C17 C16 H16 122.1 . . ?
 C16 C17 O4 115.7(16) . . ?
 C16 C17 C18 123.7(18) . . ?
 C18 C17 O4 118.4(15) . . ?
 C13 C18 H18 121.4 . . ?
 C17 C18 C13 117.2(15) . . ?
 C17 C18 H18 121.4 . . ?
 O9 C19 O13 121.5(17) . . ?
 O9 C19 C6 128.7(16) . . ?
 O13 C19 C6 108.7(13) . . ?
 O13 C20 H20C 110.6 . . ?
 O13 C20 H20D 110.7 . . ?
 O13 C20 C21 105.5(18) . . ?
 H20C C20 H20D 108.8 . . ?
 C21 C20 H20C 110.6 . . ?
 C21 C20 H20D 110.7 . . ?
 C22 C21 C20 134(2) . . ?
 C22 C21 C26 115.1(18) . . ?
 C26 C21 C20 111.1(19) . . ?
 C21 C22 H22 115.2 . . ?
 C21 C22 C23 130(2) . . ?
 C23 C22 H22 115.1 . . ?
 C22 C23 H23 120.8 . . ?
 C22 C23 C24 118(2) . . ?
 C24 C23 H23 120.8 . . ?
 C25 C24 C23 117.7(19) . . ?
 C25 C24 C27 119.9(18) . . ?
 C27 C24 C23 122.3(18) . . ?
 C24 C25 H25 120.0 . . ?
 C24 C25 C26 120(2) . . ?
 C26 C25 H25 120.1 . . ?
 C21 C26 H26 120.6 . . ?
 C25 C26 C21 119(2) . . ?
 C25 C26 H26 120.6 . . ?
 O11 C27 H27C 108.9 . . ?
 O11 C27 H27D 108.9 . . ?
 C24 C27 O11 113.2(17) . . ?
 C24 C27 H27C 109.0 . . ?
 C24 C27 H27D 109.0 . . ?
 H27C C27 H27D 107.8 . . ?
 O1 C28 O11 129.9(17) . . ?
 O1 C28 C29 113.7(15) . . ?
 O11 C28 C29 116.2(14) . . ?
 C28 C29 C34 117.1(14) . . ?
 C30 C29 C28 125.1(16) . . ?
 C30 C29 C34 117.3(16) . . ?
 C29 C30 H30 116.8 . . ?
 C29 C30 C31 126.4(19) . . ?
 C31 C30 H30 116.8 . . ?
 O10 C31 C30 127.9(19) . . ?
 O10 C31 C32 114.4(18) . . ?
 C30 C31 C32 116.8(18) . . ?
 C31 C32 H32 122.5 . . ?
 C33 C32 C31 114.8(17) . . ?
 C33 C32 H32 122.7 . . ?
 C32 C33 O5 111.8(15) . . ?
 C34 C33 O5 119.6(17) . . ?
 C34 C33 C32 128.2(18) . . ?
 C29 C34 H34 121.9 . . ?
 C33 C34 C29 116.3(17) . . ?
 C33 C34 H34 121.9 . . ?
 N7 C35 O5 109.9(17) . . ?
 N7 C35 N9 131.4(19) . . ?
 N9 C35 O5 118.3(18) . . ?
 N7 C36 Cl3 111.7(18) . . ?
 N8 C36 Cl3 122(2) . . ?
 N8 C36 N7 126(2) . . ?
 N8 C37 O6 117.2(13) . . ?
 N8 C37 N9 125.9(14) . . ?
 N9 C37 O6 116.4(13) . . ?
 C39 C38 O6 116.3(16) . . ?
 C43 C38 O6 122.9(16) . . ?
 C43 C38 C39 120.7(16) . . ?
 C38 C39 H39 120.1 . . ?
 C38 C39 C40 119.7(18) . . ?
 C40 C39 H39 120.1 . . ?
 C39 C40 H40 121.1 . . ?
 C41 C40 C39 118.0(17) . . ?
 C41 C40 H40 120.9 . . ?
 C40 C41 H41 118.3 . . ?
 C40 C41 C42 123(2) . . ?
 C42 C41 H41 118.2 . . ?
 O7 C42 C41 127(2) . . ?
 O7 C42 C43 115.2(17) . . ?
 C41 C42 C43 118(2) . . ?
 C38 C43 C42 119.8(16) . . ?
 C38 C43 H43 120.1 . . ?
 C42 C43 H43 120.1 . . ?
 N10 C44 O7 113.2(15) . . ?
 N10 C44 N12 134.7(17) . . ?
 N12 C44 O7 112.1(14) . . ?
 O10 C45 N11 120.9(16) . . ?
 O10 C45 N12 121.2(17) . . ?
 N11 C45 N12 117.9(17) . . ?
 N10 C46 Cl4 119.9(13) . . ?
 N11 C46 Cl4 116.5(15) . . ?
 N11 C46 N10 123.1(18) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1A C28A C29A C30A 5(3) . . . . ?
 O1A C28A C29A C34A -177(2) . . . . ?
 O2A C4A C5A C6A 171.7(18) . . . . ?
 O2A C4A C9A C8A -167.9(16) . . . . ?
 O3A C8A C9A C4A 172.9(17) . . . . ?
 O4A C17A C18A C13A 172.4(18) . . . . ?
 O5A C33A C34A C29A 177.5(16) . . . . ?
 O6A C38A C39A C40A 175(2) . . . . ?
 O6A C38A C43A C42A -171.5(14) . . . . ?
 O7A C42A C43A C38A 179.4(12) . . . . ?
 O8A C13A C14A C15A 176.8(13) . . . . ?
 O8A C13A C18A C17A -169.1(15) . . . . ?
 O10A C31A C32A C33A 172.5(16) . . . . ?
 O11A C28A C29A C30A -171.3(14) . . . . ?
 O11A C28A C29A C34A 7(3) . . . . ?
 O13A C20A C21A C22A -113.4(19) . . . . ?
 O13A C20A C21A C26A 56(3) . . . . ?
 C1A O4A C17A C16A -110.0(18) . . . . ?
 C1A O4A C17A C18A 67(2) . . . . ?
 C1A N1A C2A Cl1A -175.4(12) . . . . ?
 C1A N1A C2A N2A 0(3) . . . . ?
 C1A N3A C3A O2A -178.0(14) . . . . ?
 C1A N3A C3A N2A -7(2) . . . . ?
 C2A N1A C1A O4A 177.4(14) . . . . ?
 C2A N1A C1A N3A -8(3) . . . . ?
 C2A N2A C3A O2A 172.2(15) . . . . ?
 C2A N2A C3A N3A 2(2) . . . . ?
 C3A O2A C4A C5A 125.0(18) . . . . ?
 C3A O2A C4A C9A -69(2) . . . . ?
 C3A N2A C2A Cl1A 178.3(11) . . . . ?
 C3A N2A C2A N1A 2(3) . . . . ?
 C3A N3A C1A O4A -174.2(13) . . . . ?
 C3A N3A C1A N1A 11(2) . . . . ?
 C4A O2A C3A N2A 171.5(15) . . . . ?
 C4A O2A C3A N3A -18(2) . . . . ?
 C4A C5A C6A C7A -3(3) . . . . ?
 C4A C5A C6A C19A -173(2) . . . . ?
 C5A C4A C9A C8A -2(3) . . . . ?
 C5A C6A C7A C8A 0(3) . . . . ?
 C5A C6A C19A O9A 8(3) . . . . ?
 C5A C6A C19A O13A -161(2) . . . . ?
 C6A C7A C8A O3A -171.5(19) . . . . ?
 C6A C7A C8A C9A 2(3) . . . . ?
 C7A C6A C19A O9A -160.5(19) . . . . ?
 C7A C6A C19A O13A 30(3) . . . . ?
 C7A C8A C9A C4A -1(3) . . . . ?
 C8A O3A C10A N4A -178(2) . . . . ?
 C8A O3A C10A N6A 11(3) . . . . ?
 C9A C4A C5A C6A 4(3) . . . . ?
 C10A O3A C8A C7A -115(2) . . . . ?
 C10A O3A C8A C9A 71(3) . . . . ?
 C10A N4A C11A Cl2A 179.8(16) . . . . ?
 C10A N4A C11A N5A -8(3) . . . . ?
 C10A N6A C12A O8A 175.0(16) . . . . ?
 C10A N6A C12A N5A 2(3) . . . . ?
 C11A N4A C10A O3A -174.7(19) . . . . ?
 C11A N4A C10A N6A -6(4) . . . . ?
 C11A N5A C12A O8A 175.0(16) . . . . ?
 C11A N5A C12A N6A -11(3) . . . . ?
 C12A O8A C13A C14A 126.2(17) . . . . ?
 C12A O8A C13A C18A -62(2) . . . . ?
 C12A N5A C11A Cl2A -171.6(14) . . . . ?
 C12A N5A C11A N4A 15(3) . . . . ?
 C12A N6A C10A O3A 178.1(16) . . . . ?
 C12A N6A C10A N4A 9(3) . . . . ?
 C13A O8A C12A N5A 158.6(15) . . . . ?
 C13A O8A C12A N6A -16(2) . . . . ?
 C13A C14A C15A C16A -3(2) . . . . ?
 C14A C13A C18A C17A 2(3) . . . . ?
 C14A C15A C16A C17A -5(3) . . . . ?
 C15A C16A C17A O4A -170.1(17) . . . . ?
 C15A C16A C17A C18A 13(3) . . . . ?
 C16A C17A C18A C13A -10(3) . . . . ?
 C17A O4A C1A N1A -179.0(15) . . . . ?
 C17A O4A C1A N3A 5(2) . . . . ?
 C18A C13A C14A C15A 5(3) . . . . ?
 C19A O13A C20A C21A -164.4(19) . . . . ?
 C19A C6A C7A C8A 169.9(18) . . . . ?
 C20A O13A C19A O9A 15(3) . . . . ?
 C20A O13A C19A C6A -176.9(19) . . . . ?
 C20A C21A C22A C23A -179.2(16) . . . . ?
 C20A C21A C26A C25A 179.1(19) . . . . ?
 C21A C22A C23A C24A -4(3) . . . . ?
 C22A C21A C26A C25A -12(3) . . . . ?
 C22A C23A C24A C25A 1(4) . . . . ?
 C22A C23A C24A C27A 177.4(17) . . . . ?
 C23A C24A C25A C26A -1(3) . . . . ?
 C23A C24A C27A O11A 112(2) . . . . ?
 C24A C25A C26A C21A 8(3) . . . . ?
 C25A C24A C27A O11A -71(2) . . . . ?
 C26A C21A C22A C23A 9(3) . . . . ?
 C27A O11A C28A O1A 4(2) . . . . ?
 C27A O11A C28A C29A -179.2(13) . . . . ?
 C27A C24A C25A C26A -178.5(16) . . . . ?
 C28A O11A C27A C24A -93.8(17) . . . . ?
 C28A C29A C30A C31A 177.3(15) . . . . ?
 C28A C29A C34A C33A 178.2(16) . . . . ?
 C29A C30A C31A O10A -173.2(14) . . . . ?
 C29A C30A C31A C32A 7(3) . . . . ?
 C30A C29A C34A C33A -4(3) . . . . ?
 C30A C31A C32A C33A -8(3) . . . . ?
 C31A O10A C45A N11A 176.0(14) . . . . ?
 C31A O10A C45A N12A -5(2) . . . . ?
 C31A C32A C33A O5A -172.0(16) . . . . ?
 C31A C32A C33A C34A 3(3) . . . . ?
 C32A C33A C34A C29A 3(3) . . . . ?
 C33A O5A C35A N7A -176.7(15) . . . . ?
 C33A O5A C35A N9A 5(2) . . . . ?
 C34A C29A C30A C31A -1(3) . . . . ?
 C35A O5A C33A C32A 105(2) . . . . ?
 C35A O5A C33A C34A -70(2) . . . . ?
 C35A N7A C36A Cl3A -176.9(11) . . . . ?
 C35A N7A C36A N8A -5(3) . . . . ?
 C35A N9A C37A O6A 172.7(17) . . . . ?
 C35A N9A C37A N8A 8(3) . . . . ?
 C36A N7A C35A O5A -178.1(14) . . . . ?
 C36A N7A C35A N9A 0(2) . . . . ?
 C36A N8A C37A O6A -177.2(14) . . . . ?
 C36A N8A C37A N9A -11(2) . . . . ?
 C37A O6A C38A C39A 103(2) . . . . ?
 C37A O6A C38A C43A -90.5(19) . . . . ?
 C37A N8A C36A Cl3A -178.3(11) . . . . ?
 C37A N8A C36A N7A 10(2) . . . . ?
 C37A N9A C35A O5A 176.1(16) . . . . ?
 C37A N9A C35A N7A -2(3) . . . . ?
 C38A O6A C37A N8A 170.2(14) . . . . ?
 C38A O6A C37A N9A 3(3) . . . . ?
 C38A C39A C40A C41A -9(3) . . . . ?
 C39A C38A C43A C42A -5(2) . . . . ?
 C39A C40A C41A C42A 4(3) . . . . ?
 C40A C41A C42A O7A -178.6(14) . . . . ?
 C40A C41A C42A C43A 1(2) . . . . ?
 C41A C42A C43A C38A 0(2) . . . . ?
 C42A O7A C44A N10A 177.4(12) . . . . ?
 C42A O7A C44A N12A -1(3) . . . . ?
 C43A C38A C39A C40A 9(3) . . . . ?
 C44A O7A C42A C41A -91.4(16) . . . . ?
 C44A O7A C42A C43A 89.1(17) . . . . ?
 C44A N10A C46A Cl4A 179.9(12) . . . . ?
 C44A N10A C46A N11A -16(3) . . . . ?
 C44A N12A C45A O10A -178.2(16) . . . . ?
 C44A N12A C45A N11A 1(3) . . . . ?
 C45A O10A C31A C30A 83.5(19) . . . . ?
 C45A O10A C31A C32A -97.0(19) . . . . ?
 C45A N11A C46A Cl4A -179.5(13) . . . . ?
 C45A N11A C46A N10A 18(3) . . . . ?
 C45A N12A C44A O7A 179.4(19) . . . . ?
 C45A N12A C44A N10A 2(2) . . . . ?
 C46A N10A C44A O7A -174.1(15) . . . . ?
 C46A N10A C44A N12A 4(2) . . . . ?
 C46A N11A C45A O10A 170.6(15) . . . . ?
 C46A N11A C45A N12A -8(3) . . . . ?
 O1 C28 C29 C30 12(3) . . . . ?
 O1 C28 C29 C34 -176.1(15) . . . . ?
 O2 C4 C5 C6 171.6(15) . . . . ?
 O2 C4 C9 C8 -171.9(15) . . . . ?
 O3 C8 C9 C4 170.6(14) . . . . ?
 O4 C17 C18 C13 170.4(14) . . . . ?
 O5 C33 C34 C29 171.7(14) . . . . ?
 O6 C38 C39 C40 179.2(15) . . . . ?
 O6 C38 C43 C42 178.4(16) . . . . ?
 O7 C42 C43 C38 178.6(16) . . . . ?
 O8 C13 C14 C15 164.3(17) . . . . ?
 O8 C13 C18 C17 -168.6(15) . . . . ?
 O10 C31 C32 C33 174.3(15) . . . . ?
 O11 C28 C29 C30 -171.4(17) . . . . ?
 O11 C28 C29 C34 0(2) . . . . ?
 O13 C20 C21 C22 -110(3) . . . . ?
 O13 C20 C21 C26 76(2) . . . . ?
 C1 O4 C17 C16 -130(2) . . . . ?
 C1 O4 C17 C18 66(2) . . . . ?
 C1 N1 C2 Cl1 177.6(13) . . . . ?
 C1 N1 C2 N2 3(3) . . . . ?
 C1 N3 C3 O2 -179.5(16) . . . . ?
 C1 N3 C3 N2 10(3) . . . . ?
 C2 N1 C1 O4 -177.2(15) . . . . ?
 C2 N1 C1 N3 0(3) . . . . ?
 C2 N2 C3 O2 -179.3(14) . . . . ?
 C2 N2 C3 N3 -8(3) . . . . ?
 C3 O2 C4 C5 121.0(18) . . . . ?
 C3 O2 C4 C9 -67.9(18) . . . . ?
 C3 N2 C2 Cl1 -174.3(15) . . . . ?
 C3 N2 C2 N1 0(2) . . . . ?
 C3 N3 C1 O4 172(2) . . . . ?
 C3 N3 C1 N1 -4(3) . . . . ?
 C4 O2 C3 N2 171.7(14) . . . . ?
 C4 O2 C3 N3 -2(2) . . . . ?
 C4 C5 C6 C7 -3(2) . . . . ?
 C4 C5 C6 C19 179.8(15) . . . . ?
 C5 C4 C9 C8 -1(2) . . . . ?
 C5 C6 C7 C8 4(3) . . . . ?
 C5 C6 C19 O9 29(3) . . . . ?
 C5 C6 C19 O13 -162.3(13) . . . . ?
 C6 C7 C8 O3 -172.9(15) . . . . ?
 C6 C7 C8 C9 -4(3) . . . . ?
 C7 C6 C19 O9 -147.6(19) . . . . ?
 C7 C6 C19 O13 21(2) . . . . ?
 C7 C8 C9 C4 2(3) . . . . ?
 C8 O3 C10 N4 -167.6(13) . . . . ?
 C8 O3 C10 N6 4(2) . . . . ?
 C9 C4 C5 C6 2(3) . . . . ?
 C10 O3 C8 C7 -117.7(18) . . . . ?
 C10 O3 C8 C9 72(2) . . . . ?
 C10 N4 C11 Cl2 177.3(11) . . . . ?
 C10 N4 C11 N5 3(3) . . . . ?
 C10 N6 C12 O8 -175.8(15) . . . . ?
 C10 N6 C12 N5 -4(3) . . . . ?
 C11 N4 C10 O3 176.3(14) . . . . ?
 C11 N4 C10 N6 5(2) . . . . ?
 C11 N5 C12 O8 -177.6(15) . . . . ?
 C11 N5 C12 N6 10(3) . . . . ?
 C12 O8 C13 C14 121(2) . . . . ?
 C12 O8 C13 C18 -68.7(19) . . . . ?
 C12 N5 C11 Cl2 176.6(13) . . . . ?
 C12 N5 C11 N4 -9(3) . . . . ?
 C12 N6 C10 O3 -174.2(15) . . . . ?
 C12 N6 C10 N4 -4(2) . . . . ?
 C13 O8 C12 N5 -179.6(14) . . . . ?
 C13 O8 C12 N6 -6(3) . . . . ?
 C13 C14 C15 C16 0(3) . . . . ?
 C14 C13 C18 C17 2(2) . . . . ?
 C14 C15 C16 C17 9(3) . . . . ?
 C15 C16 C17 O4 -175.9(14) . . . . ?
 C15 C16 C17 C18 -13(3) . . . . ?
 C16 C17 C18 C13 8(3) . . . . ?
 C17 O4 C1 N1 -174.6(14) . . . . ?
 C17 O4 C1 N3 8(3) . . . . ?
 C18 C13 C14 C15 -6(3) . . . . ?
 C19 O13 C20 C21 -171.7(15) . . . . ?
 C19 C6 C7 C8 -178.8(17) . . . . ?
 C20 O13 C19 O9 -9(2) . . . . ?
 C20 O13 C19 C6 -178.2(16) . . . . ?
 C20 C21 C22 C23 -177(2) . . . . ?
 C20 C21 C26 C25 -179(2) . . . . ?
 C21 C22 C23 C24 1(4) . . . . ?
 C22 C21 C26 C25 6(3) . . . . ?
 C22 C23 C24 C25 0(3) . . . . ?
 C22 C23 C24 C27 177(2) . . . . ?
 C23 C24 C25 C26 3(3) . . . . ?
 C23 C24 C27 O11 107(2) . . . . ?
 C24 C25 C26 C21 -5(3) . . . . ?
 C25 C24 C27 O11 -76(2) . . . . ?
 C26 C21 C22 C23 -3(4) . . . . ?
 C27 O11 C28 O1 -4(3) . . . . ?
 C27 O11 C28 C29 -179.5(15) . . . . ?
 C27 C24 C25 C26 -174(2) . . . . ?
 C28 O11 C27 C24 -84(2) . . . . ?
 C28 C29 C30 C31 175.1(18) . . . . ?
 C28 C29 C34 C33 -172.8(16) . . . . ?
 C29 C30 C31 O10 -174.0(18) . . . . ?
 C29 C30 C31 C32 -5(3) . . . . ?
 C30 C29 C34 C33 0(2) . . . . ?
 C30 C31 C32 C33 4(2) . . . . ?
 C31 O10 C45 N11 -173.0(18) . . . . ?
 C31 O10 C45 N12 10(3) . . . . ?
 C31 C32 C33 O5 -174.1(14) . . . . ?
 C31 C32 C33 C34 -2(3) . . . . ?
 C32 C33 C34 C29 0(3) . . . . ?
 C33 O5 C35 N7 -177.7(16) . . . . ?
 C33 O5 C35 N9 -3(2) . . . . ?
 C34 C29 C30 C31 3(3) . . . . ?
 C35 O5 C33 C32 101.3(18) . . . . ?
 C35 O5 C33 C34 -72(2) . . . . ?
 C35 N7 C36 Cl3 178.7(14) . . . . ?
 C35 N7 C36 N8 4(3) . . . . ?
 C35 N9 C37 O6 -175.4(14) . . . . ?
 C35 N9 C37 N8 -4(3) . . . . ?
 C36 N7 C35 O5 -179.8(16) . . . . ?
 C36 N7 C35 N9 7(3) . . . . ?
 C36 N8 C37 O6 -176.0(16) . . . . ?
 C36 N8 C37 N9 13(3) . . . . ?
 C37 O6 C38 C39 98.3(18) . . . . ?
 C37 O6 C38 C43 -78(2) . . . . ?
 C37 N8 C36 Cl3 173.0(14) . . . . ?
 C37 N8 C36 N7 -12(3) . . . . ?
 C37 N9 C35 O5 -179.8(15) . . . . ?
 C37 N9 C35 N7 -7(3) . . . . ?
 C38 O6 C37 N8 175.7(15) . . . . ?
 C38 O6 C37 N9 -12(2) . . . . ?
 C38 C39 C40 C41 4(3) . . . . ?
 C39 C38 C43 C42 2(3) . . . . ?
 C39 C40 C41 C42 -2(3) . . . . ?
 C40 C41 C42 O7 -178(2) . . . . ?
 C40 C41 C42 C43 0(3) . . . . ?
 C41 C42 C43 C38 0(3) . . . . ?
 C42 O7 C44 N10 166.9(17) . . . . ?
 C42 O7 C44 N12 -13(2) . . . . ?
 C43 C38 C39 C40 -4(3) . . . . ?
 C44 O7 C42 C41 -83(3) . . . . ?
 C44 O7 C42 C43 99(2) . . . . ?
 C44 N10 C46 Cl4 179.5(14) . . . . ?
 C44 N10 C46 N11 8(3) . . . . ?
 C44 N12 C45 O10 178.3(19) . . . . ?
 C44 N12 C45 N11 1(3) . . . . ?
 C45 O10 C31 C30 66(3) . . . . ?
 C45 O10 C31 C32 -102.6(19) . . . . ?
 C45 N11 C46 Cl4 -177.4(15) . . . . ?
 C45 N11 C46 N10 -5(3) . . . . ?
 C45 N12 C44 O7 -177.9(15) . . . . ?
 C45 N12 C44 N10 3(3) . . . . ?
 C46 N10 C44 O7 173.7(15) . . . . ?
 C46 N10 C44 N12 -7(3) . . . . ?
 C46 N11 C45 O10 -176.7(19) . . . . ?
 C46 N11 C45 N12 1(3) . . . . ?

