data_sth-351_sq
_audit_creation_date               2019-11-23
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2018/3'
_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.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C84 H68 N8, C H Cl3'
_chemical_formula_sum              'C85 H69 Cl3 N8'
_chemical_formula_weight           1308.83
_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' 0.0181 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'
 'Cl' 'Cl' 0.3639 0.7018 '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'

_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        'orthorhombic'
_space_group_IT_number             60
_space_group_name_H-M_alt          'P b c n'
_space_group_name_Hall             '-P 2n 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x, y, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z-1/2'
 'x, -y, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     27.3673(5)
_cell_length_b                     24.3761(5)
_cell_length_c                     25.0658(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       16721.6(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      10511
_cell_measurement_temperature      112(1)
_cell_measurement_theta_max        71.2240
_cell_measurement_theta_min        3.8600
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.330
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.70734
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'pale yellow'
_exptl_crystal_density_diffrn      1.040
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5488
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.06
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0563
_diffrn_reflns_av_unetI/netI       0.0551
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.976
_diffrn_reflns_limit_h_max         32
_diffrn_reflns_limit_h_min         -33
_diffrn_reflns_limit_k_max         17
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              42748
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.976
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           71.498
_diffrn_reflns_theta_min           3.627
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        112(1)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2137
_diffrn_detector_type              AtlasS2
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -100.00 -13.00   1.00   10.85    --  -40.81 -57.00-120.00   87
  2  ω    -55.00  -5.00   1.00   10.85    --  -40.81  38.00  30.00   50
  3  ω     36.00  62.00   1.00   43.38    --  100.91 -45.00   0.00   26
  4  ω     19.00 110.00   1.00   43.38    --  100.91 -95.00 -30.00   91
  5  ω    118.00 170.00   1.00   43.38    --  100.91  45.00-180.00   52
  6  ω     72.00 166.00   1.00   43.38    --  100.91  61.00 -90.00   94
  7  ω    139.00 164.00   1.00   43.38    --  100.91 125.00-150.00   25
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0437854000
_diffrn_orient_matrix_UB_12        -0.0087074000
_diffrn_orient_matrix_UB_13        0.0397964000
_diffrn_orient_matrix_UB_21        -0.0455640000
_diffrn_orient_matrix_UB_22        0.0078865000
_diffrn_orient_matrix_UB_23        -0.0383397000
_diffrn_orient_matrix_UB_31        0.0004247000
_diffrn_orient_matrix_UB_32        -0.0603267000
_diffrn_orient_matrix_UB_33        -0.0107607000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\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                  12414
_reflns_number_total               15917
_reflns_odcompleteness_completeness  99.83
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       64.99
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.614
_refine_diff_density_min           -1.164
_refine_diff_density_rms           0.113
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.637
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       899
_refine_ls_number_reflns           15917
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1526
_refine_ls_R_factor_gt             0.1358
_refine_ls_restrained_S_all        1.637
_refine_ls_shift/su_max            0.001
_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            0.4101
_refine_ls_wR_factor_ref           0.4270
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H75C)=Sof(H75D)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=1-FVAR(1)
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(1)
 Sof(H43C)=Sof(H43D)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C42(H42), C7(H7), C10(H10), C47(H47), C46(H46), C78(H78), C74(H74),
 C87(H87)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C57(H57A,H57B), C43(H43A,H43B), C43(H43C,H43D), C75(H75A,
 H75B), C75(H75C,H75D)
3.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C27(H27), C70(H70), C73(H73), C20(H20), C63(H63), C24(H24),
 C67(H67), C37(H37), C80(H80), C22(H22), C65(H65), C84(H84), C82(H82), C33(H33),
  C35(H35)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C58(H58A,H58B,
 H58C), C25(H25A,H25B,H25C), C86(H86A,H86B,H86C), C68(H68A,H68B,H68C), C44(H44A,
 H44B,H44C), C69(H69A,H69B,H69C), C85(H85A,H85B,H85C), C76(H76A,H76B,H76C),
 C39(H39A,H39B,H39C), C77(H77A,H77B,H77C), C45(H45A,H45B,H45C)
;
_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
 N5 N 0.71566(15) 0.44550(17) 0.43553(14) 0.0379(9) Uani 1 1 d . . . . .
 N3 N 0.77233(16) 0.45518(16) 1.01619(14) 0.0379(9) Uani 1 1 d . . . . .
 C19 C 0.81898(15) 0.49919(17) 0.78430(13) 0.0260(8) Uani 1 1 d . . . . .
 N8 N 0.71098(18) 0.30140(18) 0.43381(15) 0.0443(10) Uani 1 1 d . . . . .
 C31 C 0.80794(15) 0.43408(16) 0.58617(14) 0.0253(8) Uani 1 1 d . . . . .
 H31 H 0.799364 0.472635 0.592121 0.030 Uiso 1 1 calc R U . . .
 C12 C 0.79991(14) 0.40972(16) 0.83004(14) 0.0239(7) Uani 1 1 d . . . . .
 C30 C 0.82203(14) 0.32087(16) 0.68794(14) 0.0245(8) Uani 1 1 d . . . . .
 H30 H 0.824848 0.282849 0.687892 0.029 Uiso 1 1 calc R U . . .
 C42 C 0.81073(15) 0.32053(17) 0.58612(14) 0.0269(8) Uani 1 1 d . . . . .
 H42 H 0.836943 0.332481 0.562145 0.032 Uiso 1 1 calc R U . . .
 N4 N 0.78488(18) 0.31031(17) 1.02197(14) 0.0439(10) Uani 1 1 d . . . . .
 N1 N 0.89953(16) 0.4548(2) 0.91267(18) 0.0493(10) Uani 1 1 d . . . . .
 C7 C 0.77935(15) 0.43410(16) 0.88129(14) 0.0254(8) Uani 1 1 d . . . . .
 H7 H 0.777293 0.474169 0.879073 0.031 Uiso 1 1 calc R U . . .
 C40 C 0.76297(15) 0.40321(17) 0.56688(13) 0.0257(8) Uani 1 1 d . . . . .
 C27 C 0.82129(14) 0.43527(17) 0.68710(15) 0.0255(8) Uani 1 1 d . . . . .
 H27 H 0.823864 0.473303 0.686523 0.031 Uiso 1 1 calc R U . . .
 C61 C 0.67744(14) 0.43330(17) 0.66696(14) 0.0241(8) Uani 1 1 d . . . . .
 C29 C 0.81996(14) 0.34866(16) 0.64028(14) 0.0245(8) Uani 1 1 d . . . . .
 C70 C 0.67034(15) 0.43346(18) 0.76569(15) 0.0284(8) Uani 1 1 d . . . . .
 H70 H 0.667496 0.471475 0.765328 0.034 Uiso 1 1 calc R U . . .
 C8 C 0.72886(15) 0.40847(18) 0.88662(14) 0.0280(8) Uani 1 1 d . . . . .
 C54 C 0.69147(14) 0.40283(18) 0.62346(14) 0.0262(8) Uani 1 1 d . . . . .
 C15 C 0.81990(14) 0.34965(17) 0.73763(14) 0.0252(8) Uani 1 1 d . . . . .
 C28 C 0.81870(14) 0.40673(17) 0.64000(14) 0.0249(8) Uani 1 1 d . . . . .
 C11 C 0.80001(14) 0.35069(17) 0.83092(15) 0.0258(8) Uani 1 1 d . . . . .
 C51 C 0.69904(16) 0.42809(18) 0.47386(15) 0.0299(9) Uani 1 1 d . . . . .
 C56 C 0.68205(14) 0.31531(17) 0.66936(14) 0.0256(8) Uani 1 1 d . . . . .
 C16 C 0.81167(15) 0.32048(18) 0.78671(15) 0.0281(8) Uani 1 1 d . . . . .
 C49 C 0.67925(15) 0.40610(18) 0.52434(15) 0.0282(8) Uani 1 1 d . . . . .
 C41 C 0.76422(15) 0.34815(17) 0.56695(13) 0.0257(8) Uani 1 1 d . . . . .
 C59 C 0.67347(15) 0.34593(18) 0.71775(15) 0.0277(8) Uani 1 1 d . . . . .
 C13 C 0.81344(14) 0.43838(16) 0.78550(14) 0.0232(7) Uani 1 1 d . . . . .
 C10 C 0.77951(16) 0.32882(17) 0.88326(14) 0.0279(8) Uani 1 1 d . . . . .
 H10 H 0.777747 0.288668 0.882751 0.033 Uiso 1 1 calc R U . . .
 C60 C 0.67133(14) 0.40446(17) 0.71648(14) 0.0256(8) Uani 1 1 d . . . . .
 C9 C 0.72882(16) 0.35382(18) 0.88813(14) 0.0292(8) Uani 1 1 d . . . . .
 C62 C 0.67115(15) 0.49454(17) 0.66744(14) 0.0283(8) Uani 1 1 d . . . . .
 C32 C 0.85162(16) 0.43104(18) 0.54886(15) 0.0314(9) Uani 1 1 d . . . . .
 N2 N 0.90005(17) 0.3080(2) 0.91298(17) 0.0500(11) Uani 1 1 d . . . . .
 C55 C 0.69342(15) 0.34504(18) 0.62443(15) 0.0290(8) Uani 1 1 d . . . . .
 C14 C 0.82005(14) 0.40711(17) 0.73690(15) 0.0260(8) Uani 1 1 d . . . . .
 C6 C 0.86147(16) 0.43743(19) 0.92206(16) 0.0324(9) Uani 1 1 d . . . . .
 C73 C 0.67225(15) 0.31961(18) 0.76838(16) 0.0299(8) Uani 1 1 d . . . . .
 H73 H 0.670721 0.281536 0.770031 0.036 Uiso 1 1 calc R U . . .
 C20 C 0.86496(16) 0.52141(17) 0.77448(14) 0.0292(8) Uani 1 1 d . . . . .
 H20 H 0.891635 0.498218 0.770032 0.035 Uiso 1 1 calc R U . . .
 N6 N 0.58978(16) 0.4401(2) 0.53988(18) 0.0495(10) Uani 1 1 d . . . . .
 C63 C 0.62590(17) 0.5157(2) 0.68013(16) 0.0363(10) Uani 1 1 d . . . . .
 H63 H 0.599832 0.491742 0.685173 0.044 Uiso 1 1 calc R U . . .
 C52 C 0.69871(17) 0.31829(18) 0.47402(16) 0.0326(9) Uani 1 1 d . . . . .
 C23 C 0.7852(2) 0.59055(19) 0.78973(16) 0.0382(10) Uani 1 1 d . . . . .
 C24 C 0.77946(17) 0.53383(18) 0.79141(15) 0.0312(9) Uani 1 1 d . . . . .
 H24 H 0.748629 0.519006 0.797400 0.037 Uiso 1 1 calc R U . . .
 C50 C 0.62884(17) 0.4253(2) 0.53198(16) 0.0352(10) Uani 1 1 d . . . . .
 C48 C 0.68102(15) 0.34039(18) 0.52539(15) 0.0289(8) Uani 1 1 d . . . . .
 C79 C 0.64045(16) 0.44321(19) 0.90210(17) 0.0345(9) Uani 1 1 d . . . . .
 C5 C 0.79017(17) 0.43777(18) 0.97889(15) 0.0308(9) Uani 1 1 d . . . . .
 C67 C 0.71002(17) 0.52976(19) 0.65852(15) 0.0333(9) Uani 1 1 d . . . . .
 H67 H 0.740484 0.515554 0.649613 0.040 Uiso 1 1 calc R U . . .
 C17 C 0.81598(17) 0.25868(18) 0.78802(15) 0.0331(9) Uani 1 1 d . . . . .
 H17A H 0.802765 0.245527 0.821572 0.040 Uiso 1 1 calc R U . . .
 H17B H 0.796068 0.243546 0.759585 0.040 Uiso 1 1 calc R U . . .
 C47 C 0.71458(15) 0.32136(18) 0.57271(14) 0.0281(8) Uani 1 1 d . . . . .
 H47 H 0.717198 0.281297 0.574308 0.034 Uiso 1 1 calc R U . . .
 C57 C 0.68078(18) 0.25405(19) 0.67073(16) 0.0349(9) Uani 1 1 d . . . . .
 H57A H 0.700244 0.241366 0.700623 0.042 Uiso 1 1 calc R U . . .
 H57B H 0.695606 0.240017 0.638340 0.042 Uiso 1 1 calc R U . . .
 C37 C 0.84530(17) 0.4250(2) 0.49390(16) 0.0351(9) Uani 1 1 d . . . . .
 H37 H 0.813970 0.424029 0.479555 0.042 Uiso 1 1 calc R U . . .
 C2 C 0.81312(15) 0.34934(18) 0.93004(15) 0.0283(8) Uani 1 1 d . . . . .
 C72 C 0.67330(15) 0.3496(2) 0.81525(15) 0.0317(9) Uani 1 1 d . . . . .
 C46 C 0.71200(15) 0.42691(17) 0.57189(15) 0.0272(8) Uani 1 1 d . . . . .
 H46 H 0.712834 0.467072 0.573293 0.033 Uiso 1 1 calc R U . . .
 C71 C 0.67345(14) 0.4069(2) 0.81326(15) 0.0307(9) Uani 1 1 d . . . . .
 C4 C 0.81195(16) 0.41566(18) 0.92952(15) 0.0290(8) Uani 1 1 d . . . . .
 C43 C 0.81115(18) 0.25774(19) 0.58574(16) 0.0353(9) Uani 1 1 d . . . . .
 H43A H 0.790653 0.244449 0.614541 0.042 Uiso 0.785(16) 1 calc R U P A 1
 H43B H 0.797197 0.244900 0.552430 0.042 Uiso 0.785(16) 1 calc R U P A 1
 H43C H 0.780403 0.243517 0.599123 0.042 Uiso 0.215(16) 1 calc R U P A 2
 H43D H 0.837395 0.243940 0.608022 0.042 Uiso 0.215(16) 1 calc R U P A 2
 C80 C 0.64284(16) 0.42945(18) 0.95628(16) 0.0326(9) Uani 1 1 d . . . . .
 H80 H 0.672132 0.416878 0.970583 0.039 Uiso 1 1 calc R U . . .
 C53 C 0.63201(17) 0.3162(2) 0.53423(17) 0.0365(10) Uani 1 1 d . . . . .
 N7 N 0.59578(18) 0.2948(2) 0.54207(19) 0.0556(12) Uani 1 1 d . . . . .
 C21 C 0.87150(19) 0.57822(18) 0.77124(16) 0.0373(10) Uani 1 1 d . . . . .
 C75 C 0.68216(19) 0.26233(19) 0.87380(16) 0.0362(10) Uani 1 1 d . . . . .
 H75A H 0.711765 0.247717 0.857959 0.043 Uiso 0.622(17) 1 calc R U P B 1
 H75B H 0.654509 0.248370 0.853766 0.043 Uiso 0.622(17) 1 calc R U P B 1
 H75C H 0.704481 0.248920 0.846717 0.043 Uiso 0.378(17) 1 calc R U P B 2
 H75D H 0.696001 0.252240 0.908054 0.043 Uiso 0.378(17) 1 calc R U P B 2
 C3 C 0.86270(17) 0.32760(18) 0.92067(15) 0.0329(9) Uani 1 1 d . . . . .
 C36 C 0.88583(19) 0.4205(2) 0.46046(18) 0.0448(11) Uani 1 1 d . . . . .
 C1 C 0.79676(17) 0.32810(19) 0.98222(15) 0.0336(9) Uani 1 1 d . . . . .
 C78 C 0.68437(15) 0.43875(19) 0.86556(15) 0.0308(9) Uani 1 1 d . . . . .
 H78 H 0.694535 0.475994 0.855880 0.037 Uiso 1 1 calc R U . . .
 C66 C 0.7038(2) 0.5865(2) 0.66282(17) 0.0441(12) Uani 1 1 d . . . . .
 C22 C 0.8316(2) 0.6120(2) 0.77923(17) 0.0425(11) Uani 1 1 d . . . . .
 H22 H 0.835683 0.649790 0.777591 0.051 Uiso 1 1 calc R U . . .
 C74 C 0.68291(16) 0.32455(19) 0.87074(15) 0.0319(9) Uani 1 1 d . . . . .
 H74 H 0.656650 0.337613 0.894084 0.038 Uiso 1 1 calc R U . . .
 C65 C 0.6582(2) 0.6066(2) 0.67637(18) 0.0468(13) Uani 1 1 d . . . . .
 H65 H 0.653661 0.644229 0.679524 0.056 Uiso 1 1 calc R U . . .
 C64 C 0.6183(2) 0.5710(2) 0.68554(19) 0.0484(12) Uani 1 1 d . . . . .
 C81 C 0.60179(19) 0.4343(2) 0.98920(17) 0.0408(10) Uani 1 1 d . . . . .
 C38 C 0.8787(2) 0.4125(3) 0.40119(18) 0.0529(14) Uani 1 1 d . . . . .
 H38A H 0.900052 0.436731 0.382027 0.079 Uiso 1 1 calc R U . . .
 H38B H 0.845398 0.420399 0.391956 0.079 Uiso 1 1 calc R U . . .
 H38C H 0.886133 0.375183 0.391929 0.079 Uiso 1 1 calc R U . . .
 C84 C 0.59788(19) 0.4645(2) 0.88228(17) 0.0428(11) Uani 1 1 d . . . . .
 H84 H 0.596920 0.475562 0.846784 0.051 Uiso 1 1 calc R U . . .
 C18 C 0.8674(2) 0.2372(2) 0.7820(2) 0.0501(13) Uani 1 1 d . . . . .
 H18A H 0.880833 0.249674 0.748781 0.075 Uiso 1 1 calc R U . . .
 H18B H 0.866994 0.197859 0.782607 0.075 Uiso 1 1 calc R U . . .
 H18C H 0.887173 0.250531 0.810933 0.075 Uiso 1 1 calc R U . . .
 C26 C 0.7417(3) 0.6277(2) 0.7995(2) 0.0568(15) Uani 1 1 d . . . . .
 H26A H 0.712137 0.606491 0.797846 0.085 Uiso 1 1 calc R U . . .
 H26B H 0.740784 0.655792 0.772655 0.085 Uiso 1 1 calc R U . . .
 H26C H 0.744515 0.644286 0.834053 0.085 Uiso 1 1 calc R U . . .
 C82 C 0.55877(19) 0.4558(2) 0.96654(19) 0.0446(11) Uani 1 1 d . . . . .
 H82 H 0.531380 0.460435 0.988032 0.054 Uiso 1 1 calc R U . . .
 C33 C 0.89851(19) 0.4335(3) 0.56957(17) 0.0498(13) Uani 1 1 d . . . . .
 H33 H 0.903100 0.437922 0.606076 0.060 Uiso 1 1 calc R U . . .
 C58 C 0.6293(2) 0.2306(2) 0.6758(2) 0.0478(12) Uani 1 1 d . . . . .
 H58A H 0.609786 0.242928 0.646324 0.072 Uiso 1 1 calc R U . . .
 H58B H 0.614944 0.242841 0.708612 0.072 Uiso 1 1 calc R U . . .
 H58C H 0.630886 0.191253 0.675572 0.072 Uiso 1 1 calc R U . . .
 C83 C 0.5561(2) 0.4703(3) 0.9132(2) 0.0484(12) Uani 1 1 d . . . . .
 C35 C 0.9316(2) 0.4240(3) 0.4817(2) 0.0587(16) Uani 1 1 d . . . . .
 H35 H 0.958516 0.422813 0.459093 0.070 Uiso 1 1 calc R U . . .
 C25 C 0.9212(2) 0.6021(3) 0.7640(2) 0.0547(14) Uani 1 1 d . . . . .
 H25A H 0.924664 0.615117 0.728067 0.082 Uiso 1 1 calc R U . . .
 H25B H 0.945383 0.574497 0.770954 0.082 Uiso 1 1 calc R U . . .
 H25C H 0.925538 0.632103 0.788380 0.082 Uiso 1 1 calc R U . . .
 C86 C 0.6051(2) 0.4200(3) 1.04720(19) 0.0519(13) Uani 1 1 d . . . . .
 H86A H 0.603403 0.380934 1.051353 0.078 Uiso 1 1 calc R U . . .
 H86B H 0.578573 0.436868 1.066111 0.078 Uiso 1 1 calc R U . . .
 H86C H 0.635590 0.433138 1.061313 0.078 Uiso 1 1 calc R U . . .
 C68 C 0.7459(3) 0.6245(2) 0.6526(2) 0.0623(18) Uani 1 1 d . . . . .
 H68A H 0.752201 0.626280 0.614974 0.093 Uiso 1 1 calc R U . . .
 H68B H 0.774388 0.611148 0.670725 0.093 Uiso 1 1 calc R U . . .
 H68C H 0.737969 0.660507 0.665592 0.093 Uiso 1 1 calc R U . . .
 C34 C 0.9389(2) 0.4292(4) 0.5357(2) 0.071(2) Uani 1 1 d . . . . .
 C44 C 0.8616(3) 0.2339(3) 0.5919(2) 0.046(2) Uani 0.785(16) 1 d . . P A 1
 H44A H 0.882052 0.246829 0.563468 0.068 Uiso 0.785(16) 1 calc R U P A 1
 H44B H 0.859705 0.194630 0.590661 0.068 Uiso 0.785(16) 1 calc R U P A 1
 H44C H 0.875060 0.245166 0.625522 0.068 Uiso 0.785(16) 1 calc R U P A 1
 C69 C 0.5693(3) 0.5957(3) 0.7010(3) 0.077(2) Uani 1 1 d . . . . .
 H69A H 0.574548 0.628262 0.721680 0.116 Uiso 1 1 calc R U . . .
 H69B H 0.551123 0.569573 0.721689 0.116 Uiso 1 1 calc R U . . .
 H69C H 0.551296 0.604714 0.669310 0.116 Uiso 1 1 calc R U . . .
 C85 C 0.5108(3) 0.4978(5) 0.8913(3) 0.094(3) Uani 1 1 d . . . . .
 H85A H 0.513441 0.536737 0.895949 0.141 Uiso 1 1 calc R U . . .
 H85B H 0.482570 0.484514 0.909959 0.141 Uiso 1 1 calc R U . . .
 H85C H 0.507747 0.489477 0.853989 0.141 Uiso 1 1 calc R U . . .
 C76 C 0.6784(3) 0.2434(3) 0.9318(2) 0.033(2) Uani 0.622(17) 1 d . . P B 1
 H76A H 0.702264 0.262491 0.952961 0.049 Uiso 0.622(17) 1 calc R U P B 1
 H76B H 0.684365 0.204670 0.933783 0.049 Uiso 0.622(17) 1 calc R U P B 1
 H76C H 0.646307 0.251277 0.945213 0.049 Uiso 0.622(17) 1 calc R U P B 1
 C39 C 0.9902(2) 0.4319(6) 0.5593(3) 0.110(4) Uani 1 1 d . . . . .
 H39A H 0.988383 0.445246 0.595337 0.166 Uiso 1 1 calc R U . . .
 H39B H 1.009944 0.456315 0.538403 0.166 Uiso 1 1 calc R U . . .
 H39C H 1.004469 0.395971 0.559188 0.166 Uiso 1 1 calc R U . . .
 C77 C 0.6405(6) 0.2342(10) 0.8684(7) 0.069(6) Uani 0.378(17) 1 d . . P B 2
 H77A H 0.626257 0.242043 0.834209 0.104 Uiso 0.378(17) 1 calc R U P B 2
 H77B H 0.618104 0.244646 0.896063 0.104 Uiso 0.378(17) 1 calc R U P B 2
 H77C H 0.647143 0.195587 0.870959 0.104 Uiso 0.378(17) 1 calc R U P B 2
 Cl1 Cl 0.54632(16) 0.32032(16) 0.9193(3) 0.204(3) Uani 1 1 d . . . . .
 Cl3 Cl 0.5379(2) 0.2176(2) 0.9688(5) 0.277(5) Uani 1 1 d . . . . .
 Cl2 Cl 0.5277(3) 0.2234(4) 0.8569(5) 0.340(7) Uani 1 1 d . . . . .
 C87 C 0.5174(5) 0.2564(7) 0.9221(8) 0.162(7) Uani 1 1 d . . . . .
 H87 H 0.482277 0.261866 0.927279 0.194 Uiso 1 1 calc R U . . .
 C45 C 0.8193(9) 0.2393(12) 0.5244(7) 0.047(8) Uani 0.215(16) 1 d . . P A 2
 H45A H 0.792673 0.252431 0.503004 0.070 Uiso 0.215(16) 1 calc R U P A 2
 H45B H 0.820635 0.199958 0.522382 0.070 Uiso 0.215(16) 1 calc R U P A 2
 H45C H 0.849407 0.254414 0.511417 0.070 Uiso 0.215(16) 1 calc R U P A 2


_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
 N5 C51 1.145(6) . ?
 N3 C5 1.137(6) . ?
 C19 C13 1.491(5) . ?
 C19 C20 1.392(6) . ?
 C19 C24 1.384(6) . ?
 N8 C52 1.139(6) . ?
 C31 H31 0.9800 . ?
 C31 C40 1.521(5) . ?
 C31 C28 1.534(5) . ?
 C31 C32 1.520(6) . ?
 C12 C7 1.523(5) . ?
 C12 C11 1.439(6) . ?
 C12 C13 1.368(5) . ?
 C30 H30 0.9300 . ?
 C30 C29 1.374(5) . ?
 C30 C15 1.431(5) . ?
 C42 H42 0.9800 . ?
 C42 C29 1.542(5) . ?
 C42 C41 1.518(6) . ?
 C42 C43 1.531(6) . ?
 N4 C1 1.134(6) . ?
 N1 C6 1.148(6) . ?
 C7 H7 0.9800 . ?
 C7 C8 1.522(6) . ?
 C7 C4 1.568(5) . ?
 C40 C41 1.343(6) . ?
 C40 C46 1.515(6) . ?
 C27 H27 0.9300 . ?
 C27 C28 1.372(5) . ?
 C27 C14 1.425(5) . ?
 C61 C54 1.374(5) . ?
 C61 C60 1.436(5) . ?
 C61 C62 1.503(6) . ?
 C29 C28 1.416(6) . ?
 C70 H70 0.9300 . ?
 C70 C60 1.422(5) . ?
 C70 C71 1.359(6) . ?
 C8 C9 1.333(6) . ?
 C8 C78 1.519(6) . ?
 C54 C55 1.410(6) . ?
 C54 C46 1.527(5) . ?
 C15 C16 1.439(5) . ?
 C15 C14 1.401(6) . ?
 C11 C16 1.368(6) . ?
 C11 C10 1.523(5) . ?
 C51 C49 1.477(6) . ?
 C56 C59 1.444(5) . ?
 C56 C55 1.375(6) . ?
 C56 C57 1.494(6) . ?
 C16 C17 1.511(6) . ?
 C49 C50 1.470(6) . ?
 C49 C48 1.603(6) . ?
 C49 C46 1.575(6) . ?
 C41 C47 1.514(6) . ?
 C59 C60 1.428(6) . ?
 C59 C73 1.422(5) . ?
 C13 C14 1.448(5) . ?
 C10 H10 0.9800 . ?
 C10 C9 1.520(6) . ?
 C10 C2 1.572(5) . ?
 C9 C74 1.509(6) . ?
 C62 C63 1.378(6) . ?
 C62 C67 1.385(6) . ?
 C32 C37 1.396(6) . ?
 C32 C33 1.386(7) . ?
 N2 C3 1.144(6) . ?
 C55 C47 1.533(5) . ?
 C6 C4 1.467(6) . ?
 C73 H73 0.9300 . ?
 C73 C72 1.384(6) . ?
 C20 H20 0.9300 . ?
 C20 C21 1.399(6) . ?
 N6 C50 1.145(6) . ?
 C63 H63 0.9300 . ?
 C63 C64 1.372(7) . ?
 C52 C48 1.478(6) . ?
 C23 C24 1.392(6) . ?
 C23 C22 1.398(8) . ?
 C23 C26 1.516(7) . ?
 C24 H24 0.9300 . ?
 C48 C47 1.570(5) . ?
 C48 C53 1.482(6) . ?
 C79 C80 1.400(6) . ?
 C79 C78 1.515(6) . ?
 C79 C84 1.369(7) . ?
 C5 C4 1.476(6) . ?
 C67 H67 0.9300 . ?
 C67 C66 1.398(7) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 C17 C18 1.509(7) . ?
 C47 H47 0.9800 . ?
 C57 H57A 0.9700 . ?
 C57 H57B 0.9700 . ?
 C57 C58 1.525(7) . ?
 C37 H37 0.9300 . ?
 C37 C36 1.395(6) . ?
 C2 C4 1.617(6) . ?
 C2 C3 1.476(6) . ?
 C2 C1 1.476(6) . ?
 C72 C71 1.397(7) . ?
 C72 C74 1.542(5) . ?
 C46 H46 0.9800 . ?
 C71 C78 1.553(6) . ?
 C43 H43A 0.9700 . ?
 C43 H43B 0.9700 . ?
 C43 H43C 0.9700 . ?
 C43 H43D 0.9700 . ?
 C43 C44 1.504(8) . ?
 C43 C45 1.618(17) . ?
 C80 H80 0.9300 . ?
 C80 C81 1.399(6) . ?
 C53 N7 1.138(7) . ?
 C21 C22 1.382(8) . ?
 C21 C25 1.490(8) . ?
 C75 H75A 0.9700 . ?
 C75 H75B 0.9700 . ?
 C75 H75C 0.9700 . ?
 C75 H75D 0.9700 . ?
 C75 C74 1.519(6) . ?
 C75 C76 1.529(7) . ?
 C75 C77 1.339(19) . ?
 C36 C38 1.511(7) . ?
 C36 C35 1.364(8) . ?
 C78 H78 0.9800 . ?
 C66 C65 1.383(9) . ?
 C66 C68 1.501(8) . ?
 C22 H22 0.9300 . ?
 C74 H74 0.9800 . ?
 C65 H65 0.9300 . ?
 C65 C64 1.412(9) . ?
 C64 C69 1.518(9) . ?
 C81 C82 1.408(7) . ?
 C81 C86 1.498(6) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C84 H84 0.9300 . ?
 C84 C83 1.390(7) . ?
 C18 H18A 0.9600 . ?
 C18 H18B 0.9600 . ?
 C18 H18C 0.9600 . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C82 H82 0.9300 . ?
 C82 C83 1.384(7) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.399(8) . ?
 C58 H58A 0.9600 . ?
 C58 H58B 0.9600 . ?
 C58 H58C 0.9600 . ?
 C83 C85 1.511(8) . ?
 C35 H35 0.9300 . ?
 C35 C34 1.374(8) . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C86 H86A 0.9600 . ?
 C86 H86B 0.9600 . ?
 C86 H86C 0.9600 . ?
 C68 H68A 0.9600 . ?
 C68 H68B 0.9600 . ?
 C68 H68C 0.9600 . ?
 C34 C39 1.523(9) . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 C69 H69A 0.9600 . ?
 C69 H69B 0.9600 . ?
 C69 H69C 0.9600 . ?
 C85 H85A 0.9600 . ?
 C85 H85B 0.9600 . ?
 C85 H85C 0.9600 . ?
 C76 H76A 0.9600 . ?
 C76 H76B 0.9600 . ?
 C76 H76C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C77 H77A 0.9600 . ?
 C77 H77B 0.9600 . ?
 C77 H77C 0.9600 . ?
 Cl1 C87 1.749(17) . ?
 Cl3 C87 1.606(19) . ?
 Cl2 C87 1.84(2) . ?
 C87 H87 0.9800 . ?
 C45 H45A 0.9600 . ?
 C45 H45B 0.9600 . ?
 C45 H45C 0.9600 . ?

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
 C20 C19 C13 118.9(4) . . ?
 C24 C19 C13 121.6(4) . . ?
 C24 C19 C20 119.5(4) . . ?
 C40 C31 H31 109.2 . . ?
 C40 C31 C28 102.7(3) . . ?
 C28 C31 H31 109.2 . . ?
 C32 C31 H31 109.2 . . ?
 C32 C31 C40 114.6(3) . . ?
 C32 C31 C28 111.7(3) . . ?
 C11 C12 C7 112.2(3) . . ?
 C13 C12 C7 126.1(3) . . ?
 C13 C12 C11 121.5(3) . . ?
 C29 C30 H30 119.6 . . ?
 C29 C30 C15 120.9(3) . . ?
 C15 C30 H30 119.6 . . ?
 C29 C42 H42 106.7 . . ?
 C41 C42 H42 106.7 . . ?
 C41 C42 C29 102.6(3) . . ?
 C41 C42 C43 116.6(4) . . ?
 C43 C42 H42 106.7 . . ?
 C43 C42 C29 116.7(3) . . ?
 C12 C7 H7 111.2 . . ?
 C12 C7 C4 109.1(3) . . ?
 C8 C7 C12 104.4(3) . . ?
 C8 C7 H7 111.2 . . ?
 C8 C7 C4 109.3(3) . . ?
 C4 C7 H7 111.2 . . ?
 C41 C40 C31 118.3(4) . . ?
 C41 C40 C46 113.8(3) . . ?
 C46 C40 C31 122.0(3) . . ?
 C28 C27 H27 119.7 . . ?
 C28 C27 C14 120.6(4) . . ?
 C14 C27 H27 119.7 . . ?
 C54 C61 C60 117.0(4) . . ?
 C54 C61 C62 125.1(3) . . ?
 C60 C61 C62 117.8(3) . . ?
 C30 C29 C42 123.6(3) . . ?
 C30 C29 C28 119.9(3) . . ?
 C28 C29 C42 115.9(3) . . ?
 C60 C70 H70 119.2 . . ?
 C71 C70 H70 119.2 . . ?
 C71 C70 C60 121.5(4) . . ?
 C9 C8 C7 114.4(3) . . ?
 C9 C8 C78 119.7(4) . . ?
 C78 C8 C7 119.8(4) . . ?
 C61 C54 C55 122.5(3) . . ?
 C61 C54 C46 124.5(4) . . ?
 C55 C54 C46 112.6(3) . . ?
 C30 C15 C16 120.6(4) . . ?
 C14 C15 C30 118.6(3) . . ?
 C14 C15 C16 120.4(3) . . ?
 C27 C28 C31 123.1(4) . . ?
 C27 C28 C29 120.1(3) . . ?
 C29 C28 C31 116.3(3) . . ?
 C12 C11 C10 111.3(3) . . ?
 C16 C11 C12 121.7(3) . . ?
 C16 C11 C10 126.5(4) . . ?
 N5 C51 C49 177.9(5) . . ?
 C59 C56 C57 119.6(3) . . ?
 C55 C56 C59 116.9(4) . . ?
 C55 C56 C57 123.4(4) . . ?
 C15 C16 C17 119.9(3) . . ?
 C11 C16 C15 117.6(4) . . ?
 C11 C16 C17 122.5(3) . . ?
 C51 C49 C48 111.5(3) . . ?
 C51 C49 C46 108.8(3) . . ?
 C50 C49 C51 109.9(3) . . ?
 C50 C49 C48 110.2(3) . . ?
 C50 C49 C46 109.4(3) . . ?
 C46 C49 C48 107.0(3) . . ?
 C40 C41 C42 117.7(3) . . ?
 C40 C41 C47 114.1(3) . . ?
 C47 C41 C42 122.1(3) . . ?
 C60 C59 C56 120.3(3) . . ?
 C73 C59 C56 121.3(4) . . ?
 C73 C59 C60 118.0(3) . . ?
 C12 C13 C19 123.5(3) . . ?
 C12 C13 C14 116.8(3) . . ?
 C14 C13 C19 119.6(3) . . ?
 C11 C10 H10 110.9 . . ?
 C11 C10 C2 108.4(3) . . ?
 C9 C10 C11 105.4(3) . . ?
 C9 C10 H10 110.9 . . ?
 C9 C10 C2 110.3(3) . . ?
 C2 C10 H10 110.9 . . ?
 C70 C60 C61 120.6(4) . . ?
 C70 C60 C59 118.5(3) . . ?
 C59 C60 C61 120.2(3) . . ?
 C8 C9 C10 113.4(4) . . ?
 C8 C9 C74 117.7(4) . . ?
 C74 C9 C10 123.2(4) . . ?
 C63 C62 C61 118.4(4) . . ?
 C63 C62 C67 119.7(4) . . ?
 C67 C62 C61 121.8(4) . . ?
 C37 C32 C31 121.0(4) . . ?
 C33 C32 C31 119.7(4) . . ?
 C33 C32 C37 119.3(4) . . ?
 C54 C55 C47 112.1(3) . . ?
 C56 C55 C54 122.2(3) . . ?
 C56 C55 C47 125.4(4) . . ?
 C27 C14 C13 119.1(4) . . ?
 C15 C14 C27 119.5(3) . . ?
 C15 C14 C13 121.0(3) . . ?
 N1 C6 C4 175.4(4) . . ?
 C59 C73 H73 119.4 . . ?
 C72 C73 C59 121.2(4) . . ?
 C72 C73 H73 119.4 . . ?
 C19 C20 H20 119.6 . . ?
 C19 C20 C21 120.7(4) . . ?
 C21 C20 H20 119.6 . . ?
 C62 C63 H63 119.1 . . ?
 C64 C63 C62 121.8(5) . . ?
 C64 C63 H63 119.1 . . ?
 N8 C52 C48 178.0(5) . . ?
 C24 C23 C22 118.6(4) . . ?
 C24 C23 C26 120.0(5) . . ?
 C22 C23 C26 121.4(5) . . ?
 C19 C24 C23 120.9(4) . . ?
 C19 C24 H24 119.5 . . ?
 C23 C24 H24 119.5 . . ?
 N6 C50 C49 177.5(5) . . ?
 C52 C48 C49 111.1(3) . . ?
 C52 C48 C47 111.0(4) . . ?
 C52 C48 C53 106.4(4) . . ?
 C47 C48 C49 109.0(3) . . ?
 C53 C48 C49 111.9(4) . . ?
 C53 C48 C47 107.4(3) . . ?
 C80 C79 C78 122.2(4) . . ?
 C84 C79 C80 118.9(4) . . ?
 C84 C79 C78 118.9(4) . . ?
 N3 C5 C4 178.2(5) . . ?
 C62 C67 H67 119.8 . . ?
 C62 C67 C66 120.5(4) . . ?
 C66 C67 H67 119.8 . . ?
 C16 C17 H17A 108.6 . . ?
 C16 C17 H17B 108.6 . . ?
 H17A C17 H17B 107.6 . . ?
 C18 C17 C16 114.6(4) . . ?
 C18 C17 H17A 108.6 . . ?
 C18 C17 H17B 108.6 . . ?
 C41 C47 C55 104.9(3) . . ?
 C41 C47 C48 109.0(3) . . ?
 C41 C47 H47 111.6 . . ?
 C55 C47 C48 107.9(3) . . ?
 C55 C47 H47 111.6 . . ?
 C48 C47 H47 111.6 . . ?
 C56 C57 H57A 108.9 . . ?
 C56 C57 H57B 108.9 . . ?
 C56 C57 C58 113.5(4) . . ?
 H57A C57 H57B 107.7 . . ?
 C58 C57 H57A 108.9 . . ?
 C58 C57 H57B 108.9 . . ?
 C32 C37 H37 119.9 . . ?
 C36 C37 C32 120.2(4) . . ?
 C36 C37 H37 119.9 . . ?
 C10 C2 C4 107.5(3) . . ?
 C3 C2 C10 107.8(3) . . ?
 C3 C2 C4 112.1(3) . . ?
 C3 C2 C1 107.1(4) . . ?
 C1 C2 C10 111.8(3) . . ?
 C1 C2 C4 110.6(3) . . ?
 C73 C72 C71 119.9(4) . . ?
 C73 C72 C74 124.0(4) . . ?
 C71 C72 C74 115.3(3) . . ?
 C40 C46 C54 105.2(3) . . ?
 C40 C46 C49 109.8(3) . . ?
 C40 C46 H46 111.2 . . ?
 C54 C46 C49 107.9(3) . . ?
 C54 C46 H46 111.2 . . ?
 C49 C46 H46 111.2 . . ?
 C70 C71 C72 120.5(4) . . ?
 C70 C71 C78 121.0(4) . . ?
 C72 C71 C78 118.0(3) . . ?
 C7 C4 C2 107.7(3) . . ?
 C6 C4 C7 108.9(3) . . ?
 C6 C4 C5 110.4(3) . . ?
 C6 C4 C2 110.1(3) . . ?
 C5 C4 C7 108.2(3) . . ?
 C5 C4 C2 111.5(3) . . ?
 C42 C43 H43A 109.0 . . ?
 C42 C43 H43B 109.0 . . ?
 C42 C43 H43C 110.4 . . ?
 C42 C43 H43D 110.4 . . ?
 C42 C43 C45 106.6(11) . . ?
 H43A C43 H43B 107.8 . . ?
 H43C C43 H43D 108.6 . . ?
 C44 C43 C42 113.1(4) . . ?
 C44 C43 H43A 109.0 . . ?
 C44 C43 H43B 109.0 . . ?
 C45 C43 H43C 110.4 . . ?
 C45 C43 H43D 110.4 . . ?
 C79 C80 H80 119.5 . . ?
 C81 C80 C79 120.9(4) . . ?
 C81 C80 H80 119.5 . . ?
 N7 C53 C48 175.8(5) . . ?
 C20 C21 C25 120.7(5) . . ?
 C22 C21 C20 118.7(4) . . ?
 C22 C21 C25 120.4(5) . . ?
 H75A C75 H75B 108.1 . . ?
 H75C C75 H75D 106.8 . . ?
 C74 C75 H75A 109.6 . . ?
 C74 C75 H75B 109.6 . . ?
 C74 C75 H75C 107.0 . . ?
 C74 C75 H75D 107.0 . . ?
 C74 C75 C76 110.5(4) . . ?
 C76 C75 H75A 109.6 . . ?
 C76 C75 H75B 109.6 . . ?
 C77 C75 H75C 107.0 . . ?
 C77 C75 H75D 107.0 . . ?
 C77 C75 C74 121.2(11) . . ?
 N2 C3 C2 176.3(5) . . ?
 C37 C36 C38 119.9(5) . . ?
 C35 C36 C37 119.4(4) . . ?
 C35 C36 C38 120.7(5) . . ?
 N4 C1 C2 177.9(5) . . ?
 C8 C78 C71 101.8(3) . . ?
 C8 C78 H78 108.0 . . ?
 C79 C78 C8 117.4(3) . . ?
 C79 C78 C71 113.2(3) . . ?
 C79 C78 H78 108.0 . . ?
 C71 C78 H78 108.0 . . ?
 C67 C66 C68 120.3(5) . . ?
 C65 C66 C67 118.6(5) . . ?
 C65 C66 C68 121.1(5) . . ?
 C23 C22 H22 119.2 . . ?
 C21 C22 C23 121.5(4) . . ?
 C21 C22 H22 119.2 . . ?
 C9 C74 C72 102.4(3) . . ?
 C9 C74 C75 118.0(4) . . ?
 C9 C74 H74 106.5 . . ?
 C72 C74 H74 106.5 . . ?
 C75 C74 C72 116.1(3) . . ?
 C75 C74 H74 106.5 . . ?
 C66 C65 H65 119.3 . . ?
 C66 C65 C64 121.4(5) . . ?
 C64 C65 H65 119.3 . . ?
 C63 C64 C65 118.0(5) . . ?
 C63 C64 C69 123.3(6) . . ?
 C65 C64 C69 118.8(6) . . ?
 C80 C81 C82 117.7(4) . . ?
 C80 C81 C86 120.2(5) . . ?
 C82 C81 C86 122.0(4) . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C79 C84 H84 118.8 . . ?
 C79 C84 C83 122.5(4) . . ?
 C83 C84 H84 118.8 . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C23 C26 H26A 109.5 . . ?
 C23 C26 H26B 109.5 . . ?
 C23 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C81 C82 H82 119.0 . . ?
 C83 C82 C81 122.0(4) . . ?
 C83 C82 H82 119.0 . . ?
 C32 C33 H33 119.9 . . ?
 C32 C33 C34 120.2(4) . . ?
 C34 C33 H33 119.9 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C84 C83 C85 121.1(5) . . ?
 C82 C83 C84 117.9(5) . . ?
 C82 C83 C85 120.6(5) . . ?
 C36 C35 H35 119.2 . . ?
 C36 C35 C34 121.7(5) . . ?
 C34 C35 H35 119.2 . . ?
 C21 C25 H25A 109.5 . . ?
 C21 C25 H25B 109.5 . . ?
 C21 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C81 C86 H86A 109.5 . . ?
 C81 C86 H86B 109.5 . . ?
 C81 C86 H86C 109.5 . . ?
 H86A C86 H86B 109.5 . . ?
 H86A C86 H86C 109.5 . . ?
 H86B C86 H86C 109.5 . . ?
 C66 C68 H68A 109.5 . . ?
 C66 C68 H68B 109.5 . . ?
 C66 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C33 C34 C39 119.3(5) . . ?
 C35 C34 C33 119.3(5) . . ?
 C35 C34 C39 121.4(5) . . ?
 C43 C44 H44A 109.5 . . ?
 C43 C44 H44B 109.5 . . ?
 C43 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C64 C69 H69A 109.5 . . ?
 C64 C69 H69B 109.5 . . ?
 C64 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C83 C85 H85A 109.5 . . ?
 C83 C85 H85B 109.5 . . ?
 C83 C85 H85C 109.5 . . ?
 H85A C85 H85B 109.5 . . ?
 H85A C85 H85C 109.5 . . ?
 H85B C85 H85C 109.5 . . ?
 C75 C76 H76A 109.5 . . ?
 C75 C76 H76B 109.5 . . ?
 C75 C76 H76C 109.5 . . ?
 H76A C76 H76B 109.5 . . ?
 H76A C76 H76C 109.5 . . ?
 H76B C76 H76C 109.5 . . ?
 C34 C39 H39A 109.5 . . ?
 C34 C39 H39B 109.5 . . ?
 C34 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C75 C77 H77A 109.5 . . ?
 C75 C77 H77B 109.5 . . ?
 C75 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 Cl1 C87 Cl2 106.5(10) . . ?
 Cl1 C87 H87 109.1 . . ?
 Cl3 C87 Cl1 113.3(11) . . ?
 Cl3 C87 Cl2 109.7(10) . . ?
 Cl3 C87 H87 109.1 . . ?
 Cl2 C87 H87 109.1 . . ?
 C43 C45 H45A 109.5 . . ?
 C43 C45 H45B 109.5 . . ?
 C43 C45 H45C 109.5 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?

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
 C19 C13 C14 C27 -13.4(5) . . . . ?
 C19 C13 C14 C15 173.6(3) . . . . ?
 C19 C20 C21 C22 1.5(6) . . . . ?
 C19 C20 C21 C25 176.3(4) . . . . ?
 C31 C40 C41 C42 -0.3(5) . . . . ?
 C31 C40 C41 C47 152.8(3) . . . . ?
 C31 C40 C46 C54 -95.6(4) . . . . ?
 C31 C40 C46 C49 148.5(3) . . . . ?
 C31 C32 C37 C36 -177.9(4) . . . . ?
 C31 C32 C33 C34 178.3(6) . . . . ?
 C12 C7 C8 C9 57.9(4) . . . . ?
 C12 C7 C8 C78 -94.7(4) . . . . ?
 C12 C7 C4 C6 62.4(4) . . . . ?
 C12 C7 C4 C5 -177.6(3) . . . . ?
 C12 C7 C4 C2 -57.0(4) . . . . ?
 C12 C11 C16 C15 -5.2(6) . . . . ?
 C12 C11 C16 C17 174.9(4) . . . . ?
 C12 C11 C10 C9 56.4(4) . . . . ?
 C12 C11 C10 C2 -61.6(4) . . . . ?
 C12 C13 C14 C27 163.6(4) . . . . ?
 C12 C13 C14 C15 -9.5(5) . . . . ?
 C30 C29 C28 C31 -170.2(4) . . . . ?
 C30 C29 C28 C27 2.3(6) . . . . ?
 C30 C15 C16 C11 -166.8(4) . . . . ?
 C30 C15 C16 C17 13.1(6) . . . . ?
 C30 C15 C14 C27 1.3(5) . . . . ?
 C30 C15 C14 C13 174.3(4) . . . . ?
 C42 C29 C28 C31 0.5(5) . . . . ?
 C42 C29 C28 C27 173.0(4) . . . . ?
 C42 C41 C47 C55 95.6(4) . . . . ?
 C42 C41 C47 C48 -149.1(3) . . . . ?
 C7 C12 C11 C16 172.4(4) . . . . ?
 C7 C12 C11 C10 -0.2(4) . . . . ?
 C7 C12 C13 C19 12.3(6) . . . . ?
 C7 C12 C13 C14 -164.5(4) . . . . ?
 C7 C8 C9 C10 -0.9(4) . . . . ?
 C7 C8 C9 C74 -155.3(3) . . . . ?
 C7 C8 C78 C79 -131.9(4) . . . . ?
 C7 C8 C78 C71 103.9(4) . . . . ?
 C40 C31 C28 C27 -123.1(4) . . . . ?
 C40 C31 C28 C29 49.2(4) . . . . ?
 C40 C31 C32 C37 29.2(6) . . . . ?
 C40 C31 C32 C33 -149.9(5) . . . . ?
 C40 C41 C47 C55 -56.2(4) . . . . ?
 C40 C41 C47 C48 59.0(4) . . . . ?
 C61 C54 C55 C56 -1.0(6) . . . . ?
 C61 C54 C55 C47 -174.8(4) . . . . ?
 C61 C54 C46 C40 118.6(4) . . . . ?
 C61 C54 C46 C49 -124.3(4) . . . . ?
 C61 C62 C63 C64 174.8(4) . . . . ?
 C61 C62 C67 C66 -175.6(3) . . . . ?
 C29 C30 C15 C16 166.8(4) . . . . ?
 C29 C30 C15 C14 -5.6(6) . . . . ?
 C29 C42 C41 C40 51.2(4) . . . . ?
 C29 C42 C41 C47 -99.6(4) . . . . ?
 C29 C42 C43 C44 -72.7(5) . . . . ?
 C29 C42 C43 C45 -161.1(9) . . . . ?
 C70 C71 C78 C8 -125.0(4) . . . . ?
 C70 C71 C78 C79 108.0(5) . . . . ?
 C8 C7 C4 C6 176.1(3) . . . . ?
 C8 C7 C4 C5 -63.9(4) . . . . ?
 C8 C7 C4 C2 56.7(4) . . . . ?
 C8 C9 C74 C72 52.9(4) . . . . ?
 C8 C9 C74 C75 -178.4(3) . . . . ?
 C54 C61 C60 C70 162.5(4) . . . . ?
 C54 C61 C60 C59 -8.2(5) . . . . ?
 C54 C61 C62 C63 120.2(4) . . . . ?
 C54 C61 C62 C67 -63.5(5) . . . . ?
 C54 C55 C47 C41 56.4(4) . . . . ?
 C54 C55 C47 C48 -59.6(4) . . . . ?
 C15 C30 C29 C42 -166.1(4) . . . . ?
 C15 C30 C29 C28 3.9(6) . . . . ?
 C15 C16 C17 C18 70.2(5) . . . . ?
 C28 C31 C40 C41 -50.7(4) . . . . ?
 C28 C31 C40 C46 100.7(4) . . . . ?
 C28 C31 C32 C37 145.5(4) . . . . ?
 C28 C31 C32 C33 -33.6(6) . . . . ?
 C28 C27 C14 C15 4.8(6) . . . . ?
 C28 C27 C14 C13 -168.3(4) . . . . ?
 C11 C12 C7 C8 -55.8(4) . . . . ?
 C11 C12 C7 C4 61.1(4) . . . . ?
 C11 C12 C13 C19 -173.3(3) . . . . ?
 C11 C12 C13 C14 9.9(5) . . . . ?
 C11 C16 C17 C18 -109.9(5) . . . . ?
 C11 C10 C9 C8 -57.2(4) . . . . ?
 C11 C10 C9 C74 95.6(4) . . . . ?
 C11 C10 C2 C4 60.6(4) . . . . ?
 C11 C10 C2 C3 -60.4(4) . . . . ?
 C11 C10 C2 C1 -177.8(3) . . . . ?
 C51 C49 C48 C52 -4.1(5) . . . . ?
 C51 C49 C48 C47 118.6(4) . . . . ?
 C51 C49 C48 C53 -122.8(4) . . . . ?
 C51 C49 C46 C40 -64.8(4) . . . . ?
 C51 C49 C46 C54 -178.9(3) . . . . ?
 C56 C59 C60 C61 0.3(6) . . . . ?
 C56 C59 C60 C70 -170.5(4) . . . . ?
 C56 C59 C73 C72 167.6(4) . . . . ?
 C56 C55 C47 C41 -117.2(4) . . . . ?
 C56 C55 C47 C48 126.8(4) . . . . ?
 C16 C15 C14 C27 -171.1(4) . . . . ?
 C16 C15 C14 C13 1.9(6) . . . . ?
 C16 C11 C10 C9 -115.7(4) . . . . ?
 C16 C11 C10 C2 126.3(4) . . . . ?
 C49 C48 C47 C41 -55.1(4) . . . . ?
 C49 C48 C47 C55 58.3(4) . . . . ?
 C41 C42 C29 C30 120.0(4) . . . . ?
 C41 C42 C29 C28 -50.3(4) . . . . ?
 C41 C42 C43 C44 165.6(4) . . . . ?
 C41 C42 C43 C45 77.2(9) . . . . ?
 C41 C40 C46 C54 56.9(4) . . . . ?
 C41 C40 C46 C49 -59.0(4) . . . . ?
 C59 C56 C55 C54 -7.1(6) . . . . ?
 C59 C56 C55 C47 165.9(4) . . . . ?
 C59 C56 C57 C58 73.8(5) . . . . ?
 C59 C73 C72 C71 2.8(6) . . . . ?
 C59 C73 C72 C74 -166.7(4) . . . . ?
 C13 C19 C20 C21 177.9(3) . . . . ?
 C13 C19 C24 C23 -179.5(3) . . . . ?
 C13 C12 C7 C8 119.0(4) . . . . ?
 C13 C12 C7 C4 -124.1(4) . . . . ?
 C13 C12 C11 C16 -2.7(6) . . . . ?
 C13 C12 C11 C10 -175.2(4) . . . . ?
 C10 C11 C16 C15 166.2(4) . . . . ?
 C10 C11 C16 C17 -13.8(7) . . . . ?
 C10 C9 C74 C72 -98.8(4) . . . . ?
 C10 C9 C74 C75 30.0(5) . . . . ?
 C10 C2 C4 C7 -2.1(4) . . . . ?
 C10 C2 C4 C6 -120.7(3) . . . . ?
 C10 C2 C4 C5 116.5(4) . . . . ?
 C60 C61 C54 C55 8.6(6) . . . . ?
 C60 C61 C54 C46 -164.0(4) . . . . ?
 C60 C61 C62 C63 -63.8(5) . . . . ?
 C60 C61 C62 C67 112.4(4) . . . . ?
 C60 C70 C71 C72 -5.8(6) . . . . ?
 C60 C70 C71 C78 165.7(4) . . . . ?
 C60 C59 C73 C72 -5.6(6) . . . . ?
 C9 C8 C78 C79 76.9(5) . . . . ?
 C9 C8 C78 C71 -47.2(4) . . . . ?
 C9 C10 C2 C4 -54.3(4) . . . . ?
 C9 C10 C2 C3 -175.3(3) . . . . ?
 C9 C10 C2 C1 67.3(4) . . . . ?
 C62 C61 C54 C55 -175.4(4) . . . . ?
 C62 C61 C54 C46 12.0(6) . . . . ?
 C62 C61 C60 C70 -13.8(5) . . . . ?
 C62 C61 C60 C59 175.6(3) . . . . ?
 C62 C63 C64 C65 1.5(6) . . . . ?
 C62 C63 C64 C69 -178.2(5) . . . . ?
 C62 C67 C66 C65 0.3(6) . . . . ?
 C62 C67 C66 C68 -179.4(4) . . . . ?
 C32 C31 C40 C41 70.6(4) . . . . ?
 C32 C31 C40 C46 -138.0(4) . . . . ?
 C32 C31 C28 C27 113.6(4) . . . . ?
 C32 C31 C28 C29 -74.1(4) . . . . ?
 C32 C37 C36 C38 178.3(5) . . . . ?
 C32 C37 C36 C35 -2.3(9) . . . . ?
 C32 C33 C34 C35 1.6(12) . . . . ?
 C32 C33 C34 C39 -180.0(8) . . . . ?
 C55 C54 C46 C40 -54.7(4) . . . . ?
 C55 C54 C46 C49 62.5(4) . . . . ?
 C55 C56 C59 C60 7.2(6) . . . . ?
 C55 C56 C59 C73 -165.8(4) . . . . ?
 C55 C56 C57 C58 -109.5(5) . . . . ?
 C14 C27 C28 C31 165.4(4) . . . . ?
 C14 C27 C28 C29 -6.7(6) . . . . ?
 C14 C15 C16 C11 5.5(6) . . . . ?
 C14 C15 C16 C17 -174.6(4) . . . . ?
 C73 C59 C60 C61 173.6(4) . . . . ?
 C73 C59 C60 C70 2.8(5) . . . . ?
 C73 C72 C71 C70 3.0(6) . . . . ?
 C73 C72 C71 C78 -168.8(4) . . . . ?
 C73 C72 C74 C9 119.0(4) . . . . ?
 C73 C72 C74 C75 -11.0(6) . . . . ?
 C20 C19 C13 C12 116.1(4) . . . . ?
 C20 C19 C13 C14 -67.2(5) . . . . ?
 C20 C19 C24 C23 -1.0(5) . . . . ?
 C20 C21 C22 C23 -0.8(6) . . . . ?
 C63 C62 C67 C66 0.6(6) . . . . ?
 C52 C48 C47 C41 67.6(4) . . . . ?
 C52 C48 C47 C55 -179.1(3) . . . . ?
 C24 C19 C13 C12 -65.5(5) . . . . ?
 C24 C19 C13 C14 111.2(4) . . . . ?
 C24 C19 C20 C21 -0.6(5) . . . . ?
 C24 C23 C22 C21 -0.8(6) . . . . ?
 C50 C49 C48 C52 118.2(4) . . . . ?
 C50 C49 C48 C47 -119.2(4) . . . . ?
 C50 C49 C48 C53 -0.6(4) . . . . ?
 C50 C49 C46 C40 175.1(3) . . . . ?
 C50 C49 C46 C54 61.0(4) . . . . ?
 C48 C49 C46 C40 55.8(4) . . . . ?
 C48 C49 C46 C54 -58.4(4) . . . . ?
 C79 C80 C81 C82 -2.8(7) . . . . ?
 C79 C80 C81 C86 -179.3(5) . . . . ?
 C79 C84 C83 C82 2.7(9) . . . . ?
 C79 C84 C83 C85 175.5(7) . . . . ?
 C67 C62 C63 C64 -1.6(6) . . . . ?
 C67 C66 C65 C64 -0.3(6) . . . . ?
 C57 C56 C59 C60 -175.8(4) . . . . ?
 C57 C56 C59 C73 11.1(6) . . . . ?
 C57 C56 C55 C54 176.1(4) . . . . ?
 C57 C56 C55 C47 -10.9(6) . . . . ?
 C37 C32 C33 C34 -0.8(9) . . . . ?
 C37 C36 C35 C34 3.2(11) . . . . ?
 C2 C10 C9 C8 59.6(4) . . . . ?
 C2 C10 C9 C74 -147.7(3) . . . . ?
 C72 C71 C78 C8 46.7(4) . . . . ?
 C72 C71 C78 C79 -80.3(5) . . . . ?
 C46 C40 C41 C42 -153.9(3) . . . . ?
 C46 C40 C41 C47 -0.7(4) . . . . ?
 C46 C54 C55 C56 172.4(4) . . . . ?
 C46 C54 C55 C47 -1.4(5) . . . . ?
 C46 C49 C48 C52 -123.0(4) . . . . ?
 C46 C49 C48 C47 -0.3(4) . . . . ?
 C46 C49 C48 C53 118.3(3) . . . . ?
 C71 C70 C60 C61 -168.0(4) . . . . ?
 C71 C70 C60 C59 2.8(6) . . . . ?
 C71 C72 C74 C9 -50.9(4) . . . . ?
 C71 C72 C74 C75 179.2(4) . . . . ?
 C4 C7 C8 C9 -58.8(4) . . . . ?
 C4 C7 C8 C78 148.6(3) . . . . ?
 C43 C42 C29 C30 -8.7(6) . . . . ?
 C43 C42 C29 C28 -179.1(4) . . . . ?
 C43 C42 C41 C40 -180.0(3) . . . . ?
 C43 C42 C41 C47 29.2(5) . . . . ?
 C80 C79 C78 C8 11.6(6) . . . . ?
 C80 C79 C78 C71 129.8(4) . . . . ?
 C80 C79 C84 C83 -3.6(8) . . . . ?
 C80 C81 C82 C83 1.9(8) . . . . ?
 C53 C48 C47 C41 -176.5(3) . . . . ?
 C53 C48 C47 C55 -63.1(4) . . . . ?
 C3 C2 C4 C7 116.2(3) . . . . ?
 C3 C2 C4 C6 -2.5(4) . . . . ?
 C3 C2 C4 C5 -125.3(4) . . . . ?
 C36 C35 C34 C33 -2.9(13) . . . . ?
 C36 C35 C34 C39 178.8(9) . . . . ?
 C1 C2 C4 C7 -124.4(4) . . . . ?
 C1 C2 C4 C6 117.0(4) . . . . ?
 C1 C2 C4 C5 -5.9(5) . . . . ?
 C78 C8 C9 C10 151.7(3) . . . . ?
 C78 C8 C9 C74 -2.6(5) . . . . ?
 C78 C79 C80 C81 179.5(4) . . . . ?
 C78 C79 C84 C83 -179.6(5) . . . . ?
 C66 C65 C64 C63 -0.6(7) . . . . ?
 C66 C65 C64 C69 179.2(5) . . . . ?
 C22 C23 C24 C19 1.7(6) . . . . ?
 C74 C72 C71 C70 173.3(4) . . . . ?
 C74 C72 C71 C78 1.5(5) . . . . ?
 C81 C82 C83 C84 -1.8(9) . . . . ?
 C81 C82 C83 C85 -174.7(7) . . . . ?
 C38 C36 C35 C34 -177.4(7) . . . . ?
 C84 C79 C80 C81 3.6(7) . . . . ?
 C84 C79 C78 C8 -172.5(4) . . . . ?
 C84 C79 C78 C71 -54.2(6) . . . . ?
 C26 C23 C24 C19 -178.0(4) . . . . ?
 C26 C23 C22 C21 178.9(4) . . . . ?
 C33 C32 C37 C36 1.1(8) . . . . ?
 C25 C21 C22 C23 -175.6(4) . . . . ?
 C86 C81 C82 C83 178.4(6) . . . . ?
 C68 C66 C65 C64 179.4(4) . . . . ?
 C76 C75 C74 C9 73.1(5) . . . . ?
 C76 C75 C74 C72 -164.9(4) . . . . ?
 C77 C75 C74 C9 167.9(9) . . . . ?
 C77 C75 C74 C72 -70.1(10) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max  1.957
_oxdiff_exptl_absorpt_empirical_full_min  0.719
