# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_A2L3Zn2
_database_code_depnum_ccdc_archive 'CCDC 1917232'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            A2L3Zn2
_chemical_melting_point          ?
_chemical_formula_moiety         'C193 H180 F21 N28 O21 S19 Zn4'
_chemical_formula_sum            'C193 H180 F21 N28 O21 S19 Zn4'
_chemical_formula_weight         4497.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1885(8)
_cell_length_b                   18.1907(8)
_cell_length_c                   19.2773(8)
_cell_angle_alpha                67.867(4)
_cell_angle_beta                 83.882(4)
_cell_angle_gamma                83.880(4)
_cell_volume                     5537.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13202
_cell_measurement_theta_min      3.557
_cell_measurement_theta_max      65.034

_exptl_crystal_description       Block
_exptl_crystal_colour            'Yellow Green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             2315
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.867
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_reflns_number            33920
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         65.034
_diffrn_reflns_theta_full        65.034
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             18381
_reflns_number_gt                13202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1841P)²+12.5014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18381
_refine_ls_number_parameters     1361
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2974
_refine_ls_wR_factor_gt          0.2656
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.92406(5) 0.67461(5) 0.31112(5) 0.0393(2) Uani 1 1 d . . . . .
Zn2 Zn 0.35583(5) 0.91801(5) 0.92913(4) 0.0376(2) Uani 1 1 d . . . . .
S1 S 0.77585(11) 0.62133(10) 0.62607(11) 0.0513(5) Uani 1 1 d . . . . .
S2 S 0.50420(14) 0.67606(12) 0.79574(13) 0.0668(6) Uani 1 1 d . . . . .
S3 S 0.47730(9) 0.86308(10) 0.66423(9) 0.0396(4) Uani 1 1 d . . . . .
S4 S 0.60045(9) 0.93942(9) 0.36850(9) 0.0367(3) Uani 1 1 d . . . . .
S5 S 0.82996(9) 0.88058(11) 0.49158(10) 0.0435(4) Uani 1 1 d . . . . .
S6 S 0.67093(11) 0.86787(11) 0.76568(12) 0.0566(5) Uani 1 1 d . . . . .
S7 S 1.15131(19) 0.6552(3) 0.7004(2) 0.0534(9) Uani 0.5 1 d D U P . .
S8 S 0.63198(11) 0.67873(12) 0.22541(12) 0.0520(5) Uani 1 1 d . . . . .
S9 S 0.23839(11) 0.73728(11) 0.33231(13) 0.0552(5) Uani 1 1 d . . . . .
S10 S 1.0168(3) 0.9211(3) -0.0668(3) 0.1011(11) Uani 0.742(4) 1 d D U P A 1
S10A S 0.9112(7) 0.7913(8) -0.1162(7) 0.1011(11) Uani 0.258(4) 1 d D U P A 2
F1 F 1.0980(7) 0.6927(7) 0.8146(6) 0.114(4) Uani 0.5 1 d D U P . .
F2 F 1.0959(10) 0.5729(8) 0.8277(7) 0.158(5) Uani 0.5 1 d D U P . .
F3 F 1.0138(6) 0.6560(8) 0.7640(9) 0.146(4) Uani 0.5 1 d D U P . .
F4 F 0.6210(5) 0.5263(4) 0.2874(5) 0.130(3) Uani 1 1 d . . . . .
F5 F 0.5445(5) 0.5896(4) 0.1947(4) 0.111(2) Uani 1 1 d . . . . .
F6 F 0.5140(4) 0.5974(4) 0.3018(4) 0.099(2) Uani 1 1 d . . . . .
F7 F 0.2825(3) 0.8070(3) 0.4177(3) 0.0700(13) Uani 1 1 d . . . . .
F8 F 0.2212(3) 0.7015(3) 0.4784(3) 0.0631(12) Uani 1 1 d . . . . .
F9 F 0.1568(3) 0.8090(3) 0.4155(3) 0.0685(13) Uani 1 1 d . . . . .
F10 F 0.9732(7) 0.8471(7) -0.1470(6) 0.148(2) Uani 0.742(4) 1 d D U P A 1
F11 F 1.0391(7) 0.7740(6) -0.0584(6) 0.148(2) Uani 0.742(4) 1 d D U P A 1
F12 F 0.9348(7) 0.8021(6) -0.0322(7) 0.148(2) Uani 0.742(4) 1 d D U P A 1
F10A F 0.9752(17) 0.8487(13) -0.0312(15) 0.148(2) Uani 0.258(4) 1 d D U P A 2
F11A F 1.0186(14) 0.7360(14) -0.0211(15) 0.148(2) Uani 0.258(4) 1 d D U P A 2
F12A F 0.9095(17) 0.7577(14) 0.0265(11) 0.148(2) Uani 0.258(4) 1 d D U P A 2
O1 O 1.1199(6) 0.6033(5) 0.6705(6) 0.051(3) Uani 0.5 1 d . U P . .
O2 O 1.1292(9) 0.7409(8) 0.6577(9) 0.088(3) Uani 0.5 1 d . U P . .
O3 O 1.2288(7) 0.6508(8) 0.7152(10) 0.097(4) Uani 0.5 1 d . U P . .
O4 O 0.6921(4) 0.6642(6) 0.1745(5) 0.100(3) Uani 1 1 d . . . . .
O5 O 0.6548(4) 0.6802(5) 0.2936(4) 0.089(2) Uani 1 1 d . . . . .
O6 O 0.5771(4) 0.7435(4) 0.1880(5) 0.085(2) Uani 1 1 d . . . . .
O7 O 0.1744(3) 0.6887(4) 0.3422(4) 0.0631(15) Uani 1 1 d . . . . .
O8 O 0.2366(4) 0.8121(3) 0.2714(4) 0.0709(17) Uani 1 1 d . . . . .
O9 O 0.3144(3) 0.6942(3) 0.3408(4) 0.0700(17) Uani 1 1 d . . . . .
O10 O 1.0278(9) 0.8926(9) 0.0112(7) 0.141(5) Uani 0.742(4) 1 d . U P A 1
O11 O 0.9601(8) 0.9850(8) -0.0914(7) 0.126(3) Uani 0.742(4) 1 d . U P A 1
O12 O 1.0586(7) 0.9888(7) -0.0803(8) 0.131(3) Uani 0.742(4) 1 d . U P A 1
O10A O 0.9003(17) 0.721(2) -0.1084(18) 0.111(6) Uani 0.258(4) 1 d . U P A 2
O11A O 0.8517(15) 0.8384(18) -0.1230(15) 0.100(7) Uani 0.258(4) 1 d . U P A 2
O12A O 0.9628(18) 0.8173(15) -0.1839(17) 0.089(5) Uani 0.258(4) 1 d . U P A 2
N1 N 1.0207(4) 0.6281(4) 0.2037(4) 0.0548(16) Uani 1 1 d . . . . .
N2 N 0.8650(3) 0.6163(4) 0.2595(4) 0.0470(14) Uani 1 1 d . . . . .
N3 N 0.8332(3) 0.6034(3) 0.4035(3) 0.0383(12) Uani 1 1 d . . . . .
N4 N 0.4441(3) 0.8061(3) 0.9505(3) 0.0394(12) Uani 1 1 d . . . . .
N5 N 0.4200(3) 0.9155(4) 1.0175(3) 0.0492(15) Uani 1 1 d . . . . .
N6 N 0.2646(3) 0.9786(4) 1.0381(3) 0.0437(13) Uani 1 1 d . . . . .
N7 N 0.2529(4) 0.8613(3) 0.9809(3) 0.0501(15) Uani 1 1 d . . . . .
N8 N 0.3137(3) 0.8853(3) 0.8423(3) 0.0354(11) Uani 1 1 d . . . . .
N9 N 0.8408(3) 0.7813(3) 0.2910(3) 0.0333(11) Uani 1 1 d . . . . .
N10 N 0.9848(3) 0.7695(4) 0.2303(3) 0.0444(13) Uani 1 1 d . . . . .
N11 N 1.0133(3) 0.5857(3) 0.3607(4) 0.0442(13) Uani 1 1 d . . . . .
N12 N 0.9611(3) 0.7047(3) 0.4077(3) 0.0354(11) Uani 1 1 d . . . . .
N13 N 0.4537(3) 0.9824(3) 0.8403(3) 0.0358(11) Uani 1 1 d . . . . .
N14 N 0.3143(3) 1.0409(3) 0.8854(3) 0.0359(11) Uani 1 1 d . . . . .
C1 C 0.9683(5) 0.5919(6) 0.1730(5) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.9717 0.5335 0.2000 0.073 Uiso 1 1 calc R U . . .
H1B H 0.9841 0.6032 0.1193 0.073 Uiso 1 1 calc R U . . .
C2 C 0.8833(4) 0.6264(5) 0.1814(4) 0.0512(18) Uani 1 1 d . . . . .
H2A H 0.8782 0.6836 0.1492 0.061 Uiso 1 1 calc R U . . .
H2B H 0.8465 0.5982 0.1658 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8172(4) 0.5651(4) 0.3008(5) 0.0474(17) Uani 1 1 d . . . . .
H3 H 0.7922 0.5349 0.2799 0.057 Uiso 1 1 calc R U . . .
C4 C 0.8008(3) 0.5531(4) 0.3810(4) 0.0412(15) Uani 1 1 d . . . . .
C5 C 0.7539(4) 0.4945(4) 0.4298(5) 0.0491(17) Uani 1 1 d . . . . .
H5 H 0.7330 0.4583 0.4130 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7384(4) 0.4899(4) 0.5017(5) 0.0534(19) Uani 1 1 d . . . . .
H6 H 0.7072 0.4496 0.5357 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7680(4) 0.5439(4) 0.5266(4) 0.0433(16) Uani 1 1 d . . . . .
C8 C 0.8165(4) 0.5985(4) 0.4738(4) 0.0411(15) Uani 1 1 d . . . . .
H8 H 0.8393 0.6346 0.4894 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7517(4) 0.5438(4) 0.6034(4) 0.0448(17) Uani 1 1 d . . . . .
C10 C 0.7212(4) 0.4852(4) 0.6656(4) 0.0467(17) Uani 1 1 d . . . . .
H10 H 0.7059 0.4369 0.6648 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7148(4) 0.5036(4) 0.7313(4) 0.0485(18) Uani 1 1 d . . . . .
C12 C 0.7448(4) 0.5752(4) 0.7196(4) 0.0526(19) Uani 1 1 d . . . . .
C13 C 0.7550(6) 0.6122(5) 0.7737(5) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.7140 0.6553 0.7691 0.104 Uiso 1 1 calc R U . . .
H13B H 0.8066 0.6339 0.7632 0.104 Uiso 1 1 calc R U . . .
H13C H 0.7511 0.5722 0.8248 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6827(4) 0.4497(4) 0.8047(4) 0.0466(17) Uani 1 1 d . . . . .
C15 C 0.7059(5) 0.3615(4) 0.8340(5) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.6866 0.3360 0.8026 0.075 Uiso 1 1 calc R U . . .
H15B H 0.7637 0.3517 0.8342 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6686(6) 0.3303(5) 0.9116(6) 0.079(3) Uani 1 1 d . . . . .
H16A H 0.7092 0.3132 0.9484 0.095 Uiso 1 1 calc R U . . .
H16B H 0.6391 0.2838 0.9187 0.095 Uiso 1 1 calc R U . . .
C17 C 0.6139(5) 0.3958(4) 0.9229(5) 0.059(2) Uani 1 1 d . . . . .
H17A H 0.6245 0.4041 0.9688 0.071 Uiso 1 1 calc R U . . .
H17B H 0.5585 0.3837 0.9267 0.071 Uiso 1 1 calc R U . . .
C18 C 0.6321(4) 0.4683(4) 0.8530(4) 0.0491(18) Uani 1 1 d . . . . .
C19 C 0.5878(4) 0.5456(4) 0.8449(4) 0.0505(18) Uani 1 1 d . . . . .
C20 C 0.5490(5) 0.5921(5) 0.7841(5) 0.061(2) Uani 1 1 d . . . . .
C21 C 0.5409(6) 0.5805(6) 0.7113(6) 0.072(2) Uani 1 1 d . . . . .
H21A H 0.5801 0.6099 0.6729 0.108 Uiso 1 1 calc R U . . .
H21B H 0.4882 0.6004 0.6945 0.108 Uiso 1 1 calc R U . . .
H21C H 0.5491 0.5238 0.7196 0.108 Uiso 1 1 calc R U . . .
C22 C 0.5831(5) 0.5786(4) 0.9000(5) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.6080 0.5535 0.9457 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5396(5) 0.6503(4) 0.8829(4) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.5252(4) 0.7018(4) 0.9254(4) 0.0502(18) Uani 1 1 d . . . . .
C25 C 0.4586(4) 0.7566(4) 0.9153(4) 0.0437(16) Uani 1 1 d . . . . .
H25 H 0.4223 0.7574 0.8811 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5759(5) 0.7013(5) 0.9770(5) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.6218 0.6661 0.9856 0.071 Uiso 1 1 calc R U . . .
C27 C 0.5600(4) 0.7509(5) 1.0151(4) 0.0553(19) Uani 1 1 d . . . . .
H27 H 0.5943 0.7497 1.0511 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4933(4) 0.8036(5) 1.0015(4) 0.0479(17) Uani 1 1 d . . . . .
C29 C 0.4760(4) 0.8603(5) 1.0380(4) 0.0504(18) Uani 1 1 d . . . . .
H29 H 0.5062 0.8569 1.0778 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4040(4) 0.9720(6) 1.0553(4) 0.060(2) Uani 1 1 d . . . . .
H30A H 0.4096 1.0268 1.0183 0.072 Uiso 1 1 calc R U . . .
H30B H 0.4426 0.9610 1.0933 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3213(5) 0.9657(6) 1.0934(4) 0.060(2) Uani 1 1 d . . . . .
H31A H 0.3168 0.9124 1.1333 0.072 Uiso 1 1 calc R U . . .
H31B H 0.3103 1.0059 1.1169 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1985(4) 0.9287(5) 1.0645(4) 0.0489(17) Uani 1 1 d . . . . .
H32A H 0.1533 0.9549 1.0341 0.059 Uiso 1 1 calc R U . . .
H32B H 0.1824 0.9210 1.1175 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2222(6) 0.8493(5) 1.0579(5) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.2628 0.8203 1.0931 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1762 0.8168 1.0712 0.078 Uiso 1 1 calc R U . . .
C34 C 0.2138(5) 0.8416(6) 0.9408(6) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.1646 0.8198 0.9597 0.087 Uiso 1 1 calc R U . . .
C35 C 0.2453(5) 0.8528(6) 0.8620(5) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.2126(6) 0.8256(9) 0.8148(8) 0.113(5) Uani 1 1 d . . . . .
H36 H 0.1610 0.8079 0.8273 0.136 Uiso 1 1 calc R U . . .
C37 C 0.2529(5) 0.8234(8) 0.7500(7) 0.095(4) Uani 1 1 d . . . . .
H37 H 0.2300 0.8041 0.7180 0.114 Uiso 1 1 calc R U . . .
C38 C 0.3275(4) 0.8500(4) 0.7325(4) 0.0413(15) Uani 1 1 d . . . . .
C39 C 0.3521(4) 0.8852(4) 0.7791(3) 0.0355(13) Uani 1 1 d . . . . .
H39 H 0.3998 0.9108 0.7642 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3815(4) 0.8370(4) 0.6735(4) 0.0405(15) Uani 1 1 d . . . . .
C41 C 0.3738(4) 0.7919(4) 0.6343(4) 0.0408(15) Uani 1 1 d . . . . .
H41 H 0.3256 0.7709 0.6339 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4443(4) 0.7774(4) 0.5927(4) 0.0374(14) Uani 1 1 d . . . . .
C43 C 0.5061(4) 0.8109(4) 0.6063(4) 0.0385(14) Uani 1 1 d . . . . .
C44 C 0.5926(4) 0.8019(5) 0.5849(4) 0.0467(16) Uani 1 1 d . . . . .
H44A H 0.6038 0.7544 0.5719 0.070 Uiso 1 1 calc R U . . .
H44B H 0.6226 0.7963 0.6273 0.070 Uiso 1 1 calc R U . . .
H44C H 0.6076 0.8490 0.5416 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4460(4) 0.7307(4) 0.5457(4) 0.0384(14) Uani 1 1 d . . . . .
C46 C 0.3957(4) 0.6606(5) 0.5676(4) 0.0487(17) Uani 1 1 d . . . . .
H46A H 0.3409 0.6784 0.5546 0.058 Uiso 1 1 calc R U . . .
H46B H 0.3962 0.6283 0.6220 0.058 Uiso 1 1 calc R U . . .
C47 C 0.4366(5) 0.6140(6) 0.5201(5) 0.067(2) Uani 1 1 d . . . . .
H47A H 0.4771 0.5742 0.5481 0.080 Uiso 1 1 calc R U . . .
H47B H 0.3981 0.5863 0.5059 0.080 Uiso 1 1 calc R U . . .
C48 C 0.4737(5) 0.6766(5) 0.4509(5) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.4379 0.6968 0.4097 0.068 Uiso 1 1 calc R U . . .
H48B H 0.5238 0.6551 0.4330 0.068 Uiso 1 1 calc R U . . .
C49 C 0.4871(3) 0.7417(4) 0.4797(4) 0.0369(14) Uani 1 1 d . . . . .
C50 C 0.5374(3) 0.8057(4) 0.4357(4) 0.0359(13) Uani 1 1 d . . . . .
C51 C 0.5218(4) 0.8864(4) 0.4188(4) 0.0361(13) Uani 1 1 d . . . . .
C52 C 0.4476(4) 0.9287(4) 0.4378(4) 0.0393(14) Uani 1 1 d . . . . .
H52A H 0.4043 0.8941 0.4495 0.059 Uiso 1 1 calc R U . . .
H52B H 0.4358 0.9776 0.3948 0.059 Uiso 1 1 calc R U . . .
H52C H 0.4544 0.9422 0.4813 0.059 Uiso 1 1 calc R U . . .
C53 C 0.6116(3) 0.7885(4) 0.4033(3) 0.0354(13) Uani 1 1 d . . . . .
H53 H 0.6304 0.7363 0.4070 0.043 Uiso 1 1 calc R U . . .
C54 C 0.6542(3) 0.8539(4) 0.3660(3) 0.0323(12) Uani 1 1 d . . . . .
C55 C 0.7310(3) 0.8567(4) 0.3264(3) 0.0341(13) Uani 1 1 d . . . . .
C56 C 0.7697(3) 0.7858(4) 0.3256(4) 0.0342(13) Uani 1 1 d . . . . .
H56 H 0.7442 0.7380 0.3510 0.041 Uiso 1 1 calc R U . . .
C57 C 0.7687(4) 0.9265(4) 0.2866(4) 0.0389(14) Uani 1 1 d . . . . .
H57 H 0.7448 0.9764 0.2857 0.047 Uiso 1 1 calc R U . . .
C58 C 0.8408(4) 0.9225(4) 0.2486(4) 0.0391(14) Uani 1 1 d . . . . .
H58 H 0.8661 0.9697 0.2200 0.047 Uiso 1 1 calc R U . . .
C59 C 0.8751(4) 0.8508(4) 0.2524(3) 0.0375(14) Uani 1 1 d . . . . .
C60 C 0.9534(4) 0.8397(4) 0.2166(4) 0.0430(15) Uani 1 1 d . . . . .
H60 H 0.9801 0.8844 0.1838 0.052 Uiso 1 1 calc R U . . .
C61 C 1.0604(4) 0.7580(5) 0.1924(5) 0.0527(19) Uani 1 1 d . . . . .
H61A H 1.1004 0.7339 0.2295 0.063 Uiso 1 1 calc R U . . .
H61B H 1.0776 0.8097 0.1563 0.063 Uiso 1 1 calc R U . . .
C62 C 1.0507(4) 0.7028(5) 0.1511(5) 0.057(2) Uani 1 1 d . . . . .
H62A H 1.0138 0.7291 0.1114 0.068 Uiso 1 1 calc R U . . .
H62B H 1.1019 0.6916 0.1269 0.068 Uiso 1 1 calc R U . . .
C63 C 1.0797(4) 0.5712(5) 0.2484(5) 0.057(2) Uani 1 1 d . . . . .
H63A H 1.1246 0.5998 0.2508 0.069 Uiso 1 1 calc R U . . .
H63B H 1.0991 0.5327 0.2243 0.069 Uiso 1 1 calc R U . . .
C64 C 1.0448(4) 0.5268(5) 0.3276(5) 0.0526(18) Uani 1 1 d . . . . .
H64A H 1.0024 0.4948 0.3260 0.063 Uiso 1 1 calc R U . . .
H64B H 1.0858 0.4904 0.3584 0.063 Uiso 1 1 calc R U . . .
C65 C 1.0430(4) 0.5891(4) 0.4150(4) 0.0445(17) Uani 1 1 d . . . . .
H65 H 1.0848 0.5517 0.4371 0.053 Uiso 1 1 calc R U . . .
C66 C 1.0144(4) 0.6507(4) 0.4459(4) 0.0404(15) Uani 1 1 d . . . . .
C67 C 1.0410(4) 0.6508(4) 0.5125(4) 0.0465(16) Uani 1 1 d . . . . .
H67 H 1.0799 0.6117 0.5383 0.056 Uiso 1 1 calc R U . . .
C68 C 1.0095(4) 0.7090(4) 0.5396(4) 0.0454(16) Uani 1 1 d . . . . .
H68 H 1.0257 0.7101 0.5847 0.054 Uiso 1 1 calc R U . . .
C69 C 0.9529(4) 0.7664(4) 0.4989(4) 0.0375(14) Uani 1 1 d . . . . .
C70 C 0.9324(3) 0.7608(4) 0.4336(4) 0.0337(13) Uani 1 1 d . . . . .
H70 H 0.8950 0.8000 0.4053 0.040 Uiso 1 1 calc R U . . .
C71 C 0.9178(4) 0.8297(4) 0.5242(4) 0.0383(14) Uani 1 1 d . . . . .
C72 C 0.9451(4) 0.8589(4) 0.5715(4) 0.0379(14) Uani 1 1 d . . . . .
H72 H 0.9928 0.8389 0.5952 0.046 Uiso 1 1 calc R U . . .
C73 C 0.8961(4) 0.9218(4) 0.5822(3) 0.0358(13) Uani 1 1 d . . . . .
C74 C 0.8311(4) 0.9408(4) 0.5425(4) 0.0402(14) Uani 1 1 d . . . . .
C75 C 0.7662(4) 1.0055(5) 0.5351(5) 0.0543(19) Uani 1 1 d . . . . .
H75A H 0.7232 0.9846 0.5731 0.081 Uiso 1 1 calc R U . . .
H75B H 0.7467 1.0238 0.4849 0.081 Uiso 1 1 calc R U . . .
H75C H 0.7864 1.0502 0.5425 0.081 Uiso 1 1 calc R U . . .
C76 C 0.9153(4) 0.9631(4) 0.6313(3) 0.0366(14) Uani 1 1 d . . . . .
C77 C 0.9957(4) 0.9920(5) 0.6247(4) 0.0471(17) Uani 1 1 d . . . . .
H77A H 1.0122 1.0234 0.5718 0.057 Uiso 1 1 calc R U . . .
H77B H 1.0351 0.9470 0.6450 0.057 Uiso 1 1 calc R U . . .
C78 C 0.9848(5) 1.0433(7) 0.6714(6) 0.076(3) Uani 1 1 d . . . . .
H78A H 0.9828 1.1003 0.6383 0.091 Uiso 1 1 calc R U . . .
H78B H 1.0293 1.0322 0.7034 0.091 Uiso 1 1 calc R U . . .
C79 C 0.9089(5) 1.0248(5) 0.7198(4) 0.0514(18) Uani 1 1 d . . . . .
H79A H 0.9190 0.9922 0.7726 0.062 Uiso 1 1 calc R U . . .
H79B H 0.8772 1.0742 0.7179 0.062 Uiso 1 1 calc R U . . .
C80 C 0.8686(4) 0.9791(4) 0.6851(3) 0.0385(14) Uani 1 1 d . . . . .
C81 C 0.7887(4) 0.9533(4) 0.7127(3) 0.0375(14) Uani 1 1 d . . . . .
C82 C 0.7688(5) 0.8755(5) 0.7349(5) 0.0553(19) Uani 1 1 d . . . . .
C83 C 0.8201(5) 0.8036(5) 0.7366(7) 0.081(3) Uani 1 1 d . . . . .
H83A H 0.8090 0.7882 0.6954 0.121 Uiso 1 1 calc R U . . .
H83B H 0.8098 0.7599 0.7846 0.121 Uiso 1 1 calc R U . . .
H83C H 0.8752 0.8156 0.7310 0.121 Uiso 1 1 calc R U . . .
C84 C 0.7245(4) 1.0046(4) 0.7229(3) 0.0379(14) Uani 1 1 d . . . . .
H84 H 0.7285 1.0596 0.7117 0.045 Uiso 1 1 calc R U . . .
C85 C 0.6561(4) 0.9679(4) 0.7503(3) 0.0391(14) Uani 1 1 d . . . . .
C86 C 0.5803(4) 1.0022(4) 0.7693(3) 0.0371(14) Uani 1 1 d . . . . .
C87 C 0.5232(4) 0.9541(4) 0.8194(3) 0.0375(14) Uani 1 1 d . . . . .
H87 H 0.5352 0.8982 0.8395 0.045 Uiso 1 1 calc R U . . .
C88 C 0.5591(4) 1.0846(4) 0.7397(3) 0.0408(15) Uani 1 1 d . . . . .
H88 H 0.5946 1.1198 0.7051 0.049 Uiso 1 1 calc R U . . .
C89 C 0.4884(4) 1.1137(4) 0.7604(4) 0.0422(15) Uani 1 1 d . . . . .
H89 H 0.4745 1.1693 0.7412 0.051 Uiso 1 1 calc R U . . .
C90 C 0.4356(4) 1.0609(4) 0.8106(3) 0.0364(14) Uani 1 1 d . . . . .
C91 C 0.3584(4) 1.0898(4) 0.8348(4) 0.0396(14) Uani 1 1 d . . . . .
H91 H 0.3411 1.1445 0.8131 0.048 Uiso 1 1 calc R U . . .
C92 C 1.0856(7) 0.6520(7) 0.7766(7) 0.093(3) Uani 0.5 1 d D U P . .
C93 C 0.5735(7) 0.5931(7) 0.2542(6) 0.082(3) Uani 1 1 d . . . . .
C94 C 0.2241(5) 0.7648(4) 0.4153(5) 0.0544(19) Uani 1 1 d . . . . .
C95 C 0.9864(7) 0.8353(8) -0.0811(7) 0.116(2) Uani 0.742(4) 1 d D U P A 1
C96 C 0.2407(4) 1.0714(4) 0.9117(4) 0.0420(15) Uani 1 1 d . . . . .
H96A H 0.1972 1.0424 0.9069 0.050 Uiso 1 1 calc R U . . .
H96B H 0.2308 1.1285 0.8808 0.050 Uiso 1 1 calc R U . . .
C97 C 0.2442(5) 1.0607(5) 0.9943(4) 0.0518(18) Uani 1 1 d . . . . .
H97A H 0.2838 1.0944 0.9983 0.062 Uiso 1 1 calc R U . . .
H97B H 0.1926 1.0776 1.0137 0.062 Uiso 1 1 calc R U . . .
C95A C 0.9584(14) 0.7816(13) -0.0343(12) 0.116(2) Uani 0.258(4) 1 d D 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
Zn1 N2 2.095(6) . ?
Zn1 N11 2.122(6) . ?
Zn1 N10 2.124(5) . ?
Zn1 N9 2.219(5) . ?
Zn1 N12 2.294(5) . ?
Zn1 N3 2.321(5) . ?
Zn2 N7 2.104(6) . ?
Zn2 N5 2.109(6) . ?
Zn2 N14 2.141(6) . ?
Zn2 N8 2.187(5) . ?
Zn2 N13 2.331(5) . ?
Zn2 N4 2.336(5) . ?
S1 C9 1.726(7) . ?
S1 C12 1.730(7) . ?
S2 C20 1.716(8) . ?
S2 C23 1.725(9) . ?
S3 C43 1.725(7) . ?
S3 C40 1.735(6) . ?
S4 C51 1.730(6) . ?
S4 C54 1.737(6) . ?
S5 C74 1.727(7) . ?
S5 C71 1.731(7) . ?
S6 C85 1.724(7) . ?
S6 C82 1.725(8) . ?
S7 O3 1.379(12) . ?
S7 O1 1.449(9) . ?
S7 O2 1.491(15) . ?
S7 C92 1.741(14) . ?
S8 O5 1.421(6) . ?
S8 O4 1.422(7) . ?
S8 O6 1.438(7) . ?
S8 C93 1.819(11) . ?
S9 O8 1.423(6) . ?
S9 O7 1.436(5) . ?
S9 O9 1.442(6) . ?
S9 C94 1.834(9) . ?
S10 O12 1.417(14) . ?
S10 O11 1.403(13) . ?
S10 O10 1.421(13) . ?
S10 C95 1.820(13) . ?
S10A O11A 1.25(3) . ?
S10A O10A 1.27(3) . ?
S10A O12A 1.45(3) . ?
S10A C95A 1.792(17) . ?
F1 C92 1.267(11) . ?
F2 C92 1.408(13) . ?
F3 C92 1.273(12) . ?
F4 C93 1.367(13) . ?
F5 C93 1.323(12) . ?
F6 C93 1.315(13) . ?
F7 C94 1.341(9) . ?
F8 C94 1.324(9) . ?
F9 C94 1.338(9) . ?
F10 C95 1.248(12) . ?
F11 C95 1.325(13) . ?
F12 C95 1.243(12) . ?
F10A C95A 1.307(16) . ?
F11A C95A 1.241(16) . ?
F12A C95A 1.325(17) . ?
O11 O12 1.741(17) . ?
N1 C1 1.458(10) . ?
N1 C62 1.463(10) . ?
N1 C63 1.460(11) . ?
N2 C3 1.281(9) . ?
N2 C2 1.449(10) . ?
N3 C8 1.326(9) . ?
N3 C4 1.340(9) . ?
N4 C25 1.308(9) . ?
N4 C28 1.349(9) . ?
N5 C29 1.291(10) . ?
N5 C30 1.459(10) . ?
N6 C97 1.438(10) . ?
N6 C32 1.458(9) . ?
N6 C31 1.457(9) . ?
N7 C34 1.245(11) . ?
N7 C33 1.463(9) . ?
N8 C39 1.323(8) . ?
N8 C35 1.325(9) . ?
N9 C56 1.340(8) . ?
N9 C59 1.362(8) . ?
N10 C60 1.272(9) . ?
N10 C61 1.456(8) . ?
N11 C65 1.238(10) . ?
N11 C64 1.471(9) . ?
N12 C66 1.325(9) . ?
N12 C70 1.327(8) . ?
N13 C87 1.332(9) . ?
N13 C90 1.338(9) . ?
N14 C91 1.285(9) . ?
N14 C96 1.445(8) . ?
C1 C2 1.544(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.477(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(9) . ?
C5 C6 1.357(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(9) . ?
C7 C9 1.475(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(9) . ?
C10 C11 1.418(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(10) . ?
C11 C14 1.474(9) . ?
C12 C13 1.471(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.319(10) . ?
C14 C15 1.510(9) . ?
C15 C16 1.484(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.506(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.489(10) . ?
C19 C20 1.353(12) . ?
C19 C22 1.395(12) . ?
C20 C21 1.518(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.375(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.448(12) . ?
C24 C26 1.386(12) . ?
C24 C25 1.414(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.443(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.524(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.502(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(13) . ?
C36 C37 1.374(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.402(9) . ?
C38 C40 1.462(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.333(9) . ?
C41 C42 1.437(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(9) . ?
C42 C45 1.454(9) . ?
C43 C44 1.508(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C49 1.343(9) . ?
C45 C46 1.517(9) . ?
C46 C47 1.541(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.531(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.463(9) . ?
C50 C51 1.380(9) . ?
C50 C53 1.417(8) . ?
C51 C52 1.502(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.377(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.449(8) . ?
C55 C56 1.390(9) . ?
C55 C57 1.399(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.352(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.477(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.528(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.474(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.407(10) . ?
C67 C68 1.387(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.408(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(9) . ?
C69 C71 1.463(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.358(9) . ?
C72 C73 1.412(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.362(9) . ?
C73 C76 1.492(9) . ?
C74 C75 1.509(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C80 1.343(9) . ?
C76 C77 1.505(8) . ?
C77 C78 1.509(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.510(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.503(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.478(9) . ?
C81 C82 1.385(10) . ?
C81 C84 1.414(10) . ?
C82 C83 1.489(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.370(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.455(9) . ?
C86 C88 1.410(10) . ?
C86 C87 1.416(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.356(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.407(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.470(10) . ?
C91 H91 0.9500 . ?
C96 C97 1.536(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?

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
N2 Zn1 N11 100.8(2) . . ?
N2 Zn1 N10 111.3(2) . . ?
N11 Zn1 N10 104.9(2) . . ?
N2 Zn1 N9 98.0(2) . . ?
N11 Zn1 N9 159.7(2) . . ?
N10 Zn1 N9 75.0(2) . . ?
N2 Zn1 N12 157.2(2) . . ?
N11 Zn1 N12 74.7(2) . . ?
N10 Zn1 N12 91.4(2) . . ?
N9 Zn1 N12 84.94(18) . . ?
N2 Zn1 N3 75.1(2) . . ?
N11 Zn1 N3 89.5(2) . . ?
N10 Zn1 N3 162.3(2) . . ?
N9 Zn1 N3 87.88(18) . . ?
N12 Zn1 N3 82.39(19) . . ?
N7 Zn2 N5 105.7(2) . . ?
N7 Zn2 N14 102.5(2) . . ?
N5 Zn2 N14 100.7(2) . . ?
N7 Zn2 N8 76.4(2) . . ?
N5 Zn2 N8 161.3(2) . . ?
N14 Zn2 N8 96.83(19) . . ?
N7 Zn2 N13 163.2(2) . . ?
N5 Zn2 N13 91.2(2) . . ?
N14 Zn2 N13 74.5(2) . . ?
N8 Zn2 N13 87.42(18) . . ?
N7 Zn2 N4 99.4(2) . . ?
N5 Zn2 N4 75.5(2) . . ?
N14 Zn2 N4 158.03(19) . . ?
N8 Zn2 N4 85.8(2) . . ?
N13 Zn2 N4 83.89(19) . . ?
C9 S1 C12 92.7(3) . . ?
C20 S2 C23 92.6(4) . . ?
C43 S3 C40 91.6(3) . . ?
C51 S4 C54 92.2(3) . . ?
C74 S5 C71 92.2(3) . . ?
C85 S6 C82 92.6(4) . . ?
O3 S7 O1 124.1(8) . . ?
O3 S7 O2 106.3(8) . . ?
O1 S7 O2 112.2(6) . . ?
O3 S7 C92 113.4(9) . . ?
O1 S7 C92 103.5(6) . . ?
O2 S7 C92 93.0(8) . . ?
O5 S8 O4 117.6(5) . . ?
O5 S8 O6 113.8(5) . . ?
O4 S8 O6 112.0(5) . . ?
O5 S8 C93 104.7(5) . . ?
O4 S8 C93 104.1(6) . . ?
O6 S8 C93 102.5(5) . . ?
O8 S9 O7 116.8(4) . . ?
O8 S9 O9 114.2(4) . . ?
O7 S9 O9 114.2(3) . . ?
O8 S9 C94 103.4(4) . . ?
O7 S9 C94 103.0(4) . . ?
O9 S9 C94 102.8(4) . . ?
O12 S10 O11 76.3(7) . . ?
O12 S10 O10 91.4(8) . . ?
O11 S10 O10 114.9(9) . . ?
O12 S10 C95 158.2(9) . . ?
O11 S10 C95 109.8(8) . . ?
O10 S10 C95 104.0(7) . . ?
O11A S10A O10A 116.5(19) . . ?
O11A S10A O12A 109.9(16) . . ?
O10A S10A O12A 102.7(15) . . ?
O11A S10A C95A 109.9(18) . . ?
O10A S10A C95A 105.1(18) . . ?
O12A S10A C95A 112.6(16) . . ?
S10 O11 O12 52.2(6) . . ?
S10 O12 O11 51.5(6) . . ?
C1 N1 C62 115.2(7) . . ?
C1 N1 C63 113.4(7) . . ?
C62 N1 C63 114.7(6) . . ?
C3 N2 C2 120.3(6) . . ?
C3 N2 Zn1 117.8(5) . . ?
C2 N2 Zn1 121.6(4) . . ?
C8 N3 C4 118.0(5) . . ?
C8 N3 Zn1 131.3(4) . . ?
C4 N3 Zn1 110.2(4) . . ?
C25 N4 C28 118.9(6) . . ?
C25 N4 Zn2 131.3(5) . . ?
C28 N4 Zn2 109.0(5) . . ?
C29 N5 C30 119.6(6) . . ?
C29 N5 Zn2 116.9(5) . . ?
C30 N5 Zn2 123.5(5) . . ?
C97 N6 C32 114.7(6) . . ?
C97 N6 C31 114.9(6) . . ?
C32 N6 C31 115.2(6) . . ?
C34 N7 C33 118.9(7) . . ?
C34 N7 Zn2 116.4(5) . . ?
C33 N7 Zn2 124.6(6) . . ?
C39 N8 C35 118.2(6) . . ?
C39 N8 Zn2 127.7(4) . . ?
C35 N8 Zn2 113.5(5) . . ?
C56 N9 C59 117.4(5) . . ?
C56 N9 Zn1 127.5(4) . . ?
C59 N9 Zn1 113.2(4) . . ?
C60 N10 C61 119.5(6) . . ?
C60 N10 Zn1 117.1(4) . . ?
C61 N10 Zn1 123.3(5) . . ?
C65 N11 C64 120.5(6) . . ?
C65 N11 Zn1 117.5(5) . . ?
C64 N11 Zn1 121.7(5) . . ?
C66 N12 C70 118.0(6) . . ?
C66 N12 Zn1 111.3(4) . . ?
C70 N12 Zn1 130.4(4) . . ?
C87 N13 C90 118.2(5) . . ?
C87 N13 Zn2 130.5(4) . . ?
C90 N13 Zn2 111.2(4) . . ?
C91 N14 C96 118.9(6) . . ?
C91 N14 Zn2 117.8(5) . . ?
C96 N14 Zn2 123.3(4) . . ?
N1 C1 C2 109.3(6) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 108.3(7) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 120.0(6) . . ?
N2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N3 C4 C5 122.1(7) . . ?
N3 C4 C3 115.5(6) . . ?
C5 C4 C3 122.5(6) . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 120.9(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 115.5(7) . . ?
C8 C7 C9 120.8(6) . . ?
C6 C7 C9 123.7(6) . . ?
N3 C8 C7 124.7(6) . . ?
N3 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C10 C9 C7 127.9(6) . . ?
C10 C9 S1 110.6(6) . . ?
C7 C9 S1 121.3(5) . . ?
C9 C10 C11 113.4(6) . . ?
C9 C10 H10 123.3 . . ?
C11 C10 H10 123.3 . . ?
C12 C11 C10 112.9(6) . . ?
C12 C11 C14 124.0(7) . . ?
C10 C11 C14 123.0(6) . . ?
C11 C12 C13 129.8(7) . . ?
C11 C12 S1 110.2(6) . . ?
C13 C12 S1 119.9(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C11 127.7(6) . . ?
C18 C14 C15 110.7(6) . . ?
C11 C14 C15 121.6(6) . . ?
C16 C15 C14 105.2(7) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 107.9(6) . . ?
C15 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 103.6(6) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C14 C18 C19 129.4(6) . . ?
C14 C18 C17 111.8(6) . . ?
C19 C18 C17 118.5(6) . . ?
C20 C19 C22 112.6(7) . . ?
C20 C19 C18 124.7(8) . . ?
C22 C19 C18 122.7(7) . . ?
C19 C20 C21 130.1(7) . . ?
C19 C20 S2 111.3(7) . . ?
C21 C20 S2 118.6(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 114.6(8) . . ?
C23 C22 H22 122.7 . . ?
C19 C22 H22 122.7 . . ?
C22 C23 C24 129.2(8) . . ?
C22 C23 S2 109.0(7) . . ?
C24 C23 S2 121.8(5) . . ?
C26 C24 C25 116.4(8) . . ?
C26 C24 C23 122.4(7) . . ?
C25 C24 C23 121.2(8) . . ?
N4 C25 C24 123.7(7) . . ?
N4 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C27 C26 C24 120.2(7) . . ?
C27 C26 H26 119.9 . . ?
C24 C26 H26 119.9 . . ?
C26 C27 C28 119.9(8) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C28 C27 120.8(7) . . ?
N4 C28 C29 117.2(6) . . ?
C27 C28 C29 122.0(7) . . ?
N5 C29 C28 120.9(6) . . ?
N5 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
N5 C30 C31 110.4(7) . . ?
N5 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N5 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N6 C31 C30 109.7(6) . . ?
N6 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
N6 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N6 C32 C33 109.2(6) . . ?
N6 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N6 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N7 C33 C32 109.7(6) . . ?
N7 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
N7 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N7 C34 C35 119.3(7) . . ?
N7 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N8 C35 C36 120.6(7) . . ?
N8 C35 C34 114.1(7) . . ?
C36 C35 C34 125.0(7) . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.4(8) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C37 C38 C39 115.9(6) . . ?
C37 C38 C40 123.3(6) . . ?
C39 C38 C40 120.6(6) . . ?
N8 C39 C38 124.8(6) . . ?
N8 C39 H39 117.6 . . ?
C38 C39 H39 117.6 . . ?
C41 C40 C38 128.5(6) . . ?
C41 C40 S3 111.1(5) . . ?
C38 C40 S3 118.8(5) . . ?
C40 C41 C42 114.6(6) . . ?
C40 C41 H41 122.7 . . ?
C42 C41 H41 122.7 . . ?
C43 C42 C41 110.8(6) . . ?
C43 C42 C45 127.4(6) . . ?
C41 C42 C45 121.8(6) . . ?
C42 C43 C44 130.1(6) . . ?
C42 C43 S3 111.8(5) . . ?
C44 C43 S3 117.7(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C42 128.2(6) . . ?
C49 C45 C46 110.8(6) . . ?
C42 C45 C46 120.9(6) . . ?
C45 C46 C47 102.1(5) . . ?
C45 C46 H46A 111.3 . . ?
C47 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
C47 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C48 C47 C46 104.9(7) . . ?
C48 C47 H47A 110.8 . . ?
C46 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C46 C47 H47B 110.8 . . ?
H47A C47 H47B 108.8 . . ?
C47 C48 C49 102.7(6) . . ?
C47 C48 H48A 111.2 . . ?
C49 C48 H48A 111.2 . . ?
C47 C48 H48B 111.2 . . ?
C49 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C45 C49 C50 128.5(6) . . ?
C45 C49 C48 110.8(6) . . ?
C50 C49 C48 120.7(6) . . ?
C51 C50 C53 111.7(6) . . ?
C51 C50 C49 127.9(6) . . ?
C53 C50 C49 120.5(6) . . ?
C50 C51 C52 127.9(6) . . ?
C50 C51 S4 111.6(4) . . ?
C52 C51 S4 120.5(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C50 114.4(6) . . ?
C54 C53 H53 122.8 . . ?
C50 C53 H53 122.8 . . ?
C53 C54 C55 128.1(6) . . ?
C53 C54 S4 110.0(4) . . ?
C55 C54 S4 121.9(5) . . ?
C56 C55 C57 117.1(6) . . ?
C56 C55 C54 118.4(5) . . ?
C57 C55 C54 124.5(6) . . ?
N9 C56 C55 123.6(6) . . ?
N9 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C58 C57 C55 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C55 C57 H57 120.2 . . ?
C59 C58 C57 119.4(6) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 N9 123.0(6) . . ?
C58 C59 C60 123.7(6) . . ?
N9 C59 C60 113.4(6) . . ?
N10 C60 C59 119.2(6) . . ?
N10 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
N10 C61 C62 107.9(6) . . ?
N10 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
N10 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
N1 C62 C61 110.2(6) . . ?
N1 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
N1 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
N1 C63 C64 110.4(6) . . ?
N1 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
N1 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
N11 C64 C63 108.3(6) . . ?
N11 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
N11 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
N11 C65 C66 120.8(6) . . ?
N11 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
N12 C66 C67 122.5(6) . . ?
N12 C66 C65 115.4(6) . . ?
C67 C66 C65 122.0(6) . . ?
C68 C67 C66 118.8(6) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C69 118.7(7) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C70 C69 C68 117.1(6) . . ?
C70 C69 C71 121.5(6) . . ?
C68 C69 C71 121.3(6) . . ?
N12 C70 C69 124.9(6) . . ?
N12 C70 H70 117.6 . . ?
C69 C70 H70 117.6 . . ?
C72 C71 C69 129.2(6) . . ?
C72 C71 S5 110.3(5) . . ?
C69 C71 S5 120.4(5) . . ?
C71 C72 C73 113.7(6) . . ?
C71 C72 H72 123.2 . . ?
C73 C72 H72 123.2 . . ?
C74 C73 C72 113.1(6) . . ?
C74 C73 C76 124.3(6) . . ?
C72 C73 C76 122.6(6) . . ?
C73 C74 C75 130.4(6) . . ?
C73 C74 S5 110.6(5) . . ?
C75 C74 S5 118.9(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C80 C76 C73 128.0(6) . . ?
C80 C76 C77 111.3(6) . . ?
C73 C76 C77 120.7(6) . . ?
C76 C77 C78 103.1(6) . . ?
C76 C77 H77A 111.1 . . ?
C78 C77 H77A 111.1 . . ?
C76 C77 H77B 111.1 . . ?
C78 C77 H77B 111.1 . . ?
H77A C77 H77B 109.1 . . ?
C77 C78 C79 108.3(6) . . ?
C77 C78 H78A 110.0 . . ?
C79 C78 H78A 110.0 . . ?
C77 C78 H78B 110.0 . . ?
C79 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
C80 C79 C78 103.2(6) . . ?
C80 C79 H79A 111.1 . . ?
C78 C79 H79A 111.1 . . ?
C80 C79 H79B 111.1 . . ?
C78 C79 H79B 111.1 . . ?
H79A C79 H79B 109.1 . . ?
C76 C80 C81 127.0(6) . . ?
C76 C80 C79 111.7(6) . . ?
C81 C80 C79 121.2(6) . . ?
C82 C81 C84 112.1(6) . . ?
C82 C81 C80 124.0(6) . . ?
C84 C81 C80 123.8(6) . . ?
C81 C82 C83 128.6(7) . . ?
C81 C82 S6 110.8(6) . . ?
C83 C82 S6 120.5(6) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C81 114.1(6) . . ?
C85 C84 H84 123.0 . . ?
C81 C84 H84 123.0 . . ?
C84 C85 C86 128.4(6) . . ?
C84 C85 S6 110.4(5) . . ?
C86 C85 S6 121.2(5) . . ?
C88 C86 C87 115.8(6) . . ?
C88 C86 C85 122.6(6) . . ?
C87 C86 C85 121.6(6) . . ?
N13 C87 C86 124.2(6) . . ?
N13 C87 H87 117.9 . . ?
C86 C87 H87 117.9 . . ?
C89 C88 C86 120.3(6) . . ?
C89 C88 H88 119.9 . . ?
C86 C88 H88 119.9 . . ?
C88 C89 C90 119.5(7) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 H89 120.3 . . ?
N13 C90 C89 122.0(6) . . ?
N13 C90 C91 116.6(6) . . ?
C89 C90 C91 121.3(6) . . ?
N14 C91 C90 119.8(6) . . ?
N14 C91 H91 120.1 . . ?
C90 C91 H91 120.1 . . ?
F1 C92 F3 113.0(10) . . ?
F1 C92 F2 103.3(8) . . ?
F3 C92 F2 101.1(9) . . ?
F1 C92 S7 118.1(10) . . ?
F3 C92 S7 114.4(9) . . ?
F2 C92 S7 104.1(9) . . ?
F6 C93 F5 107.6(9) . . ?
F6 C93 F4 109.2(10) . . ?
F5 C93 F4 110.3(10) . . ?
F6 C93 S8 112.0(8) . . ?
F5 C93 S8 109.6(8) . . ?
F4 C93 S8 108.1(8) . . ?
F8 C94 F9 106.7(6) . . ?
F8 C94 F7 107.8(7) . . ?
F9 C94 F7 107.6(6) . . ?
F8 C94 S9 111.9(5) . . ?
F9 C94 S9 111.5(6) . . ?
F7 C94 S9 111.2(6) . . ?
F12 C95 F10 115.5(11) . . ?
F12 C95 F11 94.1(10) . . ?
F10 C95 F11 108.2(10) . . ?
F12 C95 S10 111.0(10) . . ?
F10 C95 S10 115.1(11) . . ?
F11 C95 S10 111.0(9) . . ?
N14 C96 C97 109.4(6) . . ?
N14 C96 H96A 109.8 . . ?
C97 C96 H96A 109.8 . . ?
N14 C96 H96B 109.8 . . ?
C97 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
N6 C97 C96 109.8(6) . . ?
N6 C97 H97A 109.7 . . ?
C96 C97 H97A 109.7 . . ?
N6 C97 H97B 109.7 . . ?
C96 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
F11A C95A F10A 107.1(15) . . ?
F11A C95A F12A 107.2(15) . . ?
F10A C95A F12A 98.8(13) . . ?
F11A C95A S10A 116.2(15) . . ?
F10A C95A S10A 115.0(15) . . ?
F12A C95A S10A 110.9(14) . . ?

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
O10 S10 O11 O12 85.1(10) . . . . ?
C95 S10 O11 O12 -158.1(9) . . . . ?
O10 S10 O12 O11 -115.3(9) . . . . ?
C95 S10 O12 O11 109.1(13) . . . . ?
C62 N1 C1 C2 -87.5(8) . . . . ?
C63 N1 C1 C2 137.5(7) . . . . ?
C3 N2 C2 C1 -108.6(7) . . . . ?
Zn1 N2 C2 C1 64.6(7) . . . . ?
N1 C1 C2 N2 -53.6(9) . . . . ?
C2 N2 C3 C4 177.9(6) . . . . ?
Zn1 N2 C3 C4 4.4(9) . . . . ?
C8 N3 C4 C5 -3.0(9) . . . . ?
Zn1 N3 C4 C5 169.6(5) . . . . ?
C8 N3 C4 C3 176.0(6) . . . . ?
Zn1 N3 C4 C3 -11.5(7) . . . . ?
N2 C3 C4 N3 5.8(9) . . . . ?
N2 C3 C4 C5 -175.2(7) . . . . ?
N3 C4 C5 C6 2.2(10) . . . . ?
C3 C4 C5 C6 -176.7(7) . . . . ?
C4 C5 C6 C7 1.0(11) . . . . ?
C5 C6 C7 C8 -3.1(10) . . . . ?
C5 C6 C7 C9 178.3(7) . . . . ?
C4 N3 C8 C7 0.6(9) . . . . ?
Zn1 N3 C8 C7 -170.1(5) . . . . ?
C6 C7 C8 N3 2.4(10) . . . . ?
C9 C7 C8 N3 -178.9(6) . . . . ?
C8 C7 C9 C10 -163.9(7) . . . . ?
C6 C7 C9 C10 14.6(12) . . . . ?
C8 C7 C9 S1 12.5(9) . . . . ?
C6 C7 C9 S1 -169.0(6) . . . . ?
C12 S1 C9 C10 -0.1(6) . . . . ?
C12 S1 C9 C7 -177.0(6) . . . . ?
C7 C9 C10 C11 178.6(7) . . . . ?
S1 C9 C10 C11 1.9(8) . . . . ?
C9 C10 C11 C12 -3.4(9) . . . . ?
C9 C10 C11 C14 179.3(6) . . . . ?
C10 C11 C12 C13 -174.6(8) . . . . ?
C14 C11 C12 C13 2.7(14) . . . . ?
C10 C11 C12 S1 3.2(8) . . . . ?
C14 C11 C12 S1 -179.5(6) . . . . ?
C9 S1 C12 C11 -1.8(6) . . . . ?
C9 S1 C12 C13 176.2(7) . . . . ?
C12 C11 C14 C18 47.7(13) . . . . ?
C10 C11 C14 C18 -135.2(9) . . . . ?
C12 C11 C14 C15 -132.6(9) . . . . ?
C10 C11 C14 C15 44.5(11) . . . . ?
C18 C14 C15 C16 -6.3(11) . . . . ?
C11 C14 C15 C16 174.0(8) . . . . ?
C14 C15 C16 C17 9.2(11) . . . . ?
C15 C16 C17 C18 -8.7(11) . . . . ?
C11 C14 C18 C19 6.2(15) . . . . ?
C15 C14 C18 C19 -173.5(9) . . . . ?
C11 C14 C18 C17 -179.6(8) . . . . ?
C15 C14 C18 C17 0.7(10) . . . . ?
C16 C17 C18 C14 5.0(11) . . . . ?
C16 C17 C18 C19 179.9(8) . . . . ?
C14 C18 C19 C20 46.3(13) . . . . ?
C17 C18 C19 C20 -127.6(9) . . . . ?
C14 C18 C19 C22 -132.7(9) . . . . ?
C17 C18 C19 C22 53.4(11) . . . . ?
C22 C19 C20 C21 178.2(9) . . . . ?
C18 C19 C20 C21 -0.9(14) . . . . ?
C22 C19 C20 S2 -1.6(9) . . . . ?
C18 C19 C20 S2 179.3(6) . . . . ?
C23 S2 C20 C19 1.3(7) . . . . ?
C23 S2 C20 C21 -178.4(8) . . . . ?
C20 C19 C22 C23 1.0(10) . . . . ?
C18 C19 C22 C23 -179.9(7) . . . . ?
C19 C22 C23 C24 -177.3(7) . . . . ?
C19 C22 C23 S2 0.0(8) . . . . ?
C20 S2 C23 C22 -0.7(6) . . . . ?
C20 S2 C23 C24 176.8(7) . . . . ?
C22 C23 C24 C26 24.4(12) . . . . ?
S2 C23 C24 C26 -152.6(6) . . . . ?
C22 C23 C24 C25 -156.4(7) . . . . ?
S2 C23 C24 C25 26.6(9) . . . . ?
C28 N4 C25 C24 -2.6(9) . . . . ?
Zn2 N4 C25 C24 165.9(5) . . . . ?
C26 C24 C25 N4 1.3(9) . . . . ?
C23 C24 C25 N4 -177.9(6) . . . . ?
C25 C24 C26 C27 0.6(10) . . . . ?
C23 C24 C26 C27 179.8(7) . . . . ?
C24 C26 C27 C28 -1.2(11) . . . . ?
C25 N4 C28 C27 2.0(9) . . . . ?
Zn2 N4 C28 C27 -169.0(5) . . . . ?
C25 N4 C28 C29 178.9(6) . . . . ?
Zn2 N4 C28 C29 7.9(7) . . . . ?
C26 C27 C28 N4 -0.1(11) . . . . ?
C26 C27 C28 C29 -176.9(7) . . . . ?
C30 N5 C29 C28 -179.8(7) . . . . ?
Zn2 N5 C29 C28 0.2(9) . . . . ?
N4 C28 C29 N5 -6.2(10) . . . . ?
C27 C28 C29 N5 170.7(7) . . . . ?
C29 N5 C30 C31 -118.4(8) . . . . ?
Zn2 N5 C30 C31 61.6(9) . . . . ?
C97 N6 C31 C30 -81.5(9) . . . . ?
C32 N6 C31 C30 141.9(7) . . . . ?
N5 C30 C31 N6 -56.9(10) . . . . ?
C97 N6 C32 C33 139.7(7) . . . . ?
C31 N6 C32 C33 -83.5(8) . . . . ?
C34 N7 C33 C32 -110.4(9) . . . . ?
Zn2 N7 C33 C32 64.8(9) . . . . ?
N6 C32 C33 N7 -54.2(9) . . . . ?
C33 N7 C34 C35 -179.2(8) . . . . ?
Zn2 N7 C34 C35 5.1(12) . . . . ?
C39 N8 C35 C36 -5.1(14) . . . . ?
Zn2 N8 C35 C36 -177.0(10) . . . . ?
C39 N8 C35 C34 168.9(7) . . . . ?
Zn2 N8 C35 C34 -3.1(10) . . . . ?
N7 C34 C35 N8 -1.3(13) . . . . ?
N7 C34 C35 C36 172.4(12) . . . . ?
N8 C35 C36 C37 7(2) . . . . ?
C34 C35 C36 C37 -166.3(13) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
C36 C37 C38 C39 -6.7(17) . . . . ?
C36 C37 C38 C40 168.2(11) . . . . ?
C35 N8 C39 C38 -3.0(10) . . . . ?
Zn2 N8 C39 C38 167.6(5) . . . . ?
C37 C38 C39 N8 8.9(12) . . . . ?
C40 C38 C39 N8 -166.1(6) . . . . ?
C37 C38 C40 C41 -8.7(14) . . . . ?
C39 C38 C40 C41 166.0(7) . . . . ?
C37 C38 C40 S3 -172.6(9) . . . . ?
C39 C38 C40 S3 2.0(10) . . . . ?
C43 S3 C40 C41 -0.2(6) . . . . ?
C43 S3 C40 C38 166.4(6) . . . . ?
C38 C40 C41 C42 -166.6(7) . . . . ?
S3 C40 C41 C42 -1.6(8) . . . . ?
C40 C41 C42 C43 3.2(9) . . . . ?
C40 C41 C42 C45 -178.6(7) . . . . ?
C41 C42 C43 C44 170.1(7) . . . . ?
C45 C42 C43 C44 -7.9(12) . . . . ?
C41 C42 C43 S3 -3.2(7) . . . . ?
C45 C42 C43 S3 178.8(6) . . . . ?
C40 S3 C43 C42 2.0(5) . . . . ?
C40 S3 C43 C44 -172.2(6) . . . . ?
C43 C42 C45 C49 -38.2(11) . . . . ?
C41 C42 C45 C49 143.9(7) . . . . ?
C43 C42 C45 C46 143.4(7) . . . . ?
C41 C42 C45 C46 -34.5(10) . . . . ?
C49 C45 C46 C47 20.4(9) . . . . ?
C42 C45 C46 C47 -160.9(7) . . . . ?
C45 C46 C47 C48 -28.8(9) . . . . ?
C46 C47 C48 C49 26.9(9) . . . . ?
C42 C45 C49 C50 -3.8(12) . . . . ?
C46 C45 C49 C50 174.7(6) . . . . ?
C42 C45 C49 C48 177.8(7) . . . . ?
C46 C45 C49 C48 -3.6(8) . . . . ?
C47 C48 C49 C45 -15.0(9) . . . . ?
C47 C48 C49 C50 166.5(7) . . . . ?
C45 C49 C50 C51 -45.5(11) . . . . ?
C48 C49 C50 C51 132.7(8) . . . . ?
C45 C49 C50 C53 135.7(7) . . . . ?
C48 C49 C50 C53 -46.1(9) . . . . ?
C53 C50 C51 C52 175.2(6) . . . . ?
C49 C50 C51 C52 -3.7(11) . . . . ?
C53 C50 C51 S4 -3.7(7) . . . . ?
C49 C50 C51 S4 177.4(5) . . . . ?
C54 S4 C51 C50 2.3(5) . . . . ?
C54 S4 C51 C52 -176.6(5) . . . . ?
C51 C50 C53 C54 3.6(8) . . . . ?
C49 C50 C53 C54 -177.5(6) . . . . ?
C50 C53 C54 C55 -179.1(6) . . . . ?
C50 C53 C54 S4 -1.8(7) . . . . ?
C51 S4 C54 C53 -0.3(5) . . . . ?
C51 S4 C54 C55 177.3(5) . . . . ?
C53 C54 C55 C56 -1.5(10) . . . . ?
S4 C54 C55 C56 -178.6(5) . . . . ?
C53 C54 C55 C57 176.6(6) . . . . ?
S4 C54 C55 C57 -0.5(9) . . . . ?
C59 N9 C56 C55 -2.5(9) . . . . ?
Zn1 N9 C56 C55 160.5(5) . . . . ?
C57 C55 C56 N9 2.0(9) . . . . ?
C54 C55 C56 N9 -179.8(6) . . . . ?
C56 C55 C57 C58 0.4(9) . . . . ?
C54 C55 C57 C58 -177.7(6) . . . . ?
C55 C57 C58 C59 -2.1(9) . . . . ?
C57 C58 C59 N9 1.6(10) . . . . ?
C57 C58 C59 C60 -177.3(6) . . . . ?
C56 N9 C59 C58 0.7(9) . . . . ?
Zn1 N9 C59 C58 -164.7(5) . . . . ?
C56 N9 C59 C60 179.7(5) . . . . ?
Zn1 N9 C59 C60 14.3(6) . . . . ?
C61 N10 C60 C59 177.1(6) . . . . ?
Zn1 N10 C60 C59 -4.7(8) . . . . ?
C58 C59 C60 N10 172.0(7) . . . . ?
N9 C59 C60 N10 -7.0(9) . . . . ?
C60 N10 C61 C62 -123.4(7) . . . . ?
Zn1 N10 C61 C62 58.6(8) . . . . ?
C1 N1 C62 C61 146.1(7) . . . . ?
C63 N1 C62 C61 -79.5(8) . . . . ?
N10 C61 C62 N1 -56.4(9) . . . . ?
C1 N1 C63 C64 -81.4(8) . . . . ?
C62 N1 C63 C64 143.4(6) . . . . ?
C65 N11 C64 C63 -114.0(8) . . . . ?
Zn1 N11 C64 C63 59.7(7) . . . . ?
N1 C63 C64 N11 -56.8(8) . . . . ?
C64 N11 C65 C66 176.8(6) . . . . ?
Zn1 N11 C65 C66 2.9(8) . . . . ?
C70 N12 C66 C67 0.2(9) . . . . ?
Zn1 N12 C66 C67 -173.4(5) . . . . ?
C70 N12 C66 C65 179.0(5) . . . . ?
Zn1 N12 C66 C65 5.4(6) . . . . ?
N11 C65 C66 N12 -5.9(9) . . . . ?
N11 C65 C66 C67 172.9(6) . . . . ?
N12 C66 C67 C68 0.9(10) . . . . ?
C65 C66 C67 C68 -177.8(6) . . . . ?
C66 C67 C68 C69 -0.9(10) . . . . ?
C67 C68 C69 C70 -0.1(9) . . . . ?
C67 C68 C69 C71 -179.5(6) . . . . ?
C66 N12 C70 C69 -1.3(8) . . . . ?
Zn1 N12 C70 C69 170.8(4) . . . . ?
C68 C69 C70 N12 1.3(9) . . . . ?
C71 C69 C70 N12 -179.3(5) . . . . ?
C70 C69 C71 C72 -158.4(6) . . . . ?
C68 C69 C71 C72 21.0(10) . . . . ?
C70 C69 C71 S5 19.9(8) . . . . ?
C68 C69 C71 S5 -160.7(5) . . . . ?
C74 S5 C71 C72 -0.1(5) . . . . ?
C74 S5 C71 C69 -178.7(5) . . . . ?
C69 C71 C72 C73 178.7(6) . . . . ?
S5 C71 C72 C73 0.2(7) . . . . ?
C71 C72 C73 C74 -0.2(8) . . . . ?
C71 C72 C73 C76 -179.4(6) . . . . ?
C72 C73 C74 C75 -177.1(7) . . . . ?
C76 C73 C74 C75 2.1(11) . . . . ?
C72 C73 C74 S5 0.1(7) . . . . ?
C76 C73 C74 S5 179.3(5) . . . . ?
C71 S5 C74 C73 0.0(5) . . . . ?
C71 S5 C74 C75 177.6(6) . . . . ?
C74 C73 C76 C80 49.9(10) . . . . ?
C72 C73 C76 C80 -131.0(7) . . . . ?
C74 C73 C76 C77 -130.8(7) . . . . ?
C72 C73 C76 C77 48.3(9) . . . . ?
C80 C76 C77 C78 -11.6(9) . . . . ?
C73 C76 C77 C78 168.9(7) . . . . ?
C76 C77 C78 C79 15.7(10) . . . . ?
C77 C78 C79 C80 -14.1(10) . . . . ?
C73 C76 C80 C81 5.6(12) . . . . ?
C77 C76 C80 C81 -173.8(7) . . . . ?
C73 C76 C80 C79 -177.6(7) . . . . ?
C77 C76 C80 C79 3.0(9) . . . . ?
C78 C79 C80 C76 7.0(9) . . . . ?
C78 C79 C80 C81 -176.0(7) . . . . ?
C76 C80 C81 C82 50.2(11) . . . . ?
C79 C80 C81 C82 -126.3(8) . . . . ?
C76 C80 C81 C84 -132.9(7) . . . . ?
C79 C80 C81 C84 50.5(10) . . . . ?
C84 C81 C82 C83 -176.7(9) . . . . ?
C80 C81 C82 C83 0.5(13) . . . . ?
C84 C81 C82 S6 1.4(8) . . . . ?
C80 C81 C82 S6 178.6(5) . . . . ?
C85 S6 C82 C81 -0.6(6) . . . . ?
C85 S6 C82 C83 177.6(8) . . . . ?
C82 C81 C84 C85 -1.7(8) . . . . ?
C80 C81 C84 C85 -178.9(6) . . . . ?
C81 C84 C85 C86 178.0(6) . . . . ?
C81 C84 C85 S6 1.2(7) . . . . ?
C82 S6 C85 C84 -0.3(5) . . . . ?
C82 S6 C85 C86 -177.4(6) . . . . ?
C84 C85 C86 C88 21.3(10) . . . . ?
S6 C85 C86 C88 -162.1(5) . . . . ?
C84 C85 C86 C87 -158.2(6) . . . . ?
S6 C85 C86 C87 18.3(8) . . . . ?
C90 N13 C87 C86 1.8(9) . . . . ?
Zn2 N13 C87 C86 -173.7(4) . . . . ?
C88 C86 C87 N13 -1.4(9) . . . . ?
C85 C86 C87 N13 178.2(5) . . . . ?
C87 C86 C88 C89 1.0(9) . . . . ?
C85 C86 C88 C89 -178.6(6) . . . . ?
C86 C88 C89 C90 -1.2(9) . . . . ?
C87 N13 C90 C89 -1.9(8) . . . . ?
Zn2 N13 C90 C89 174.4(5) . . . . ?
C87 N13 C90 C91 179.8(5) . . . . ?
Zn2 N13 C90 C91 -3.9(6) . . . . ?
C88 C89 C90 N13 1.6(9) . . . . ?
C88 C89 C90 C91 179.9(6) . . . . ?
C96 N14 C91 C90 176.2(5) . . . . ?
Zn2 N14 C91 C90 -1.8(7) . . . . ?
N13 C90 C91 N14 4.1(8) . . . . ?
C89 C90 C91 N14 -174.2(6) . . . . ?
O3 S7 C92 F1 43.2(10) . . . . ?
O1 S7 C92 F1 -179.8(2) . . . . ?
O2 S7 C92 F1 -66.0(7) . . . . ?
O3 S7 C92 F3 180.0(2) . . . . ?
O1 S7 C92 F3 -43.0(9) . . . . ?
O2 S7 C92 F3 70.8(9) . . . . ?
O3 S7 C92 F2 -70.6(9) . . . . ?
O1 S7 C92 F2 66.5(6) . . . . ?
O2 S7 C92 F2 -179.80(17) . . . . ?
O5 S8 C93 F6 56.3(9) . . . . ?
O4 S8 C93 F6 -179.6(7) . . . . ?
O6 S8 C93 F6 -62.8(8) . . . . ?
O5 S8 C93 F5 175.6(8) . . . . ?
O4 S8 C93 F5 -60.3(9) . . . . ?
O6 S8 C93 F5 56.5(10) . . . . ?
O5 S8 C93 F4 -64.1(9) . . . . ?
O4 S8 C93 F4 60.0(9) . . . . ?
O6 S8 C93 F4 176.8(8) . . . . ?
O8 S9 C94 F8 177.6(5) . . . . ?
O7 S9 C94 F8 55.6(6) . . . . ?
O9 S9 C94 F8 -63.3(6) . . . . ?
O8 S9 C94 F9 58.3(6) . . . . ?
O7 S9 C94 F9 -63.8(6) . . . . ?
O9 S9 C94 F9 177.3(5) . . . . ?
O8 S9 C94 F7 -61.8(6) . . . . ?
O7 S9 C94 F7 176.1(5) . . . . ?
O9 S9 C94 F7 57.2(6) . . . . ?
O12 S10 C95 F12 -179.7(5) . . . . ?
O11 S10 C95 F12 -76.9(12) . . . . ?
O10 S10 C95 F12 46.5(13) . . . . ?
O12 S10 C95 F10 -46.2(15) . . . . ?
O11 S10 C95 F10 56.6(11) . . . . ?
O10 S10 C95 F10 180.0(2) . . . . ?
O12 S10 C95 F11 77.1(13) . . . . ?
O11 S10 C95 F11 179.9(2) . . . . ?
O10 S10 C95 F11 -56.7(11) . . . . ?
C91 N14 C96 C97 -113.3(6) . . . . ?
Zn2 N14 C96 C97 64.6(6) . . . . ?
C32 N6 C97 C96 -85.5(7) . . . . ?
C31 N6 C97 C96 137.7(6) . . . . ?
N14 C96 C97 N6 -55.0(8) . . . . ?
O11A S10A C95A F11A 179.9(3) . . . . ?
O10A S10A C95A F11A 54(2) . . . . ?
O12A S10A C95A F11A -57.3(19) . . . . ?
O11A S10A C95A F10A -54(2) . . . . ?
O10A S10A C95A F10A 180.0(2) . . . . ?
O12A S10A C95A F10A 69.0(18) . . . . ?
O11A S10A C95A F12A 57.1(19) . . . . ?
O10A S10A C95A F12A -69.0(18) . . . . ?
O12A S10A C95A F12A -180.0(2) . . . . ?

_refine_diff_density_max         2.203
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.135



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1917798'
loop_
_audit_author_name
_audit_author_address
'wang wangzheng'
;Sun Yatsen university
China
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H105 Cd2 F12 N15 O12 S10'
_chemical_formula_weight         2542.43

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'
O O 0.0492 0.0322 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6556(11)
_cell_length_b                   18.0529(12)
_cell_length_c                   19.857(2)
_cell_angle_alpha                78.743(8)
_cell_angle_beta                 75.912(8)
_cell_angle_gamma                79.512(5)
_cell_volume                     5960.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2299
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      60.9260

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.182
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  angilent
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17052
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.497
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_full        58.934
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17052
_reflns_number_gt                5313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²+23.2132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17052
_refine_ls_number_parameters     1412
_refine_ls_number_restraints     1537
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.69602(6) 0.52747(8) 0.07923(7) 0.1381(5) Uani 1 1 d . U . . .
Cd2 Cd 0.05413(7) 0.86359(7) 0.70546(10) 0.1888(8) Uani 1 1 d . U . . .
S1 S 0.4587(2) 0.4967(3) 0.3679(3) 0.1581(18) Uani 1 1 d . U . . .
S2 S 0.3739(2) 0.5869(3) 0.5320(3) 0.1640(19) Uani 1 1 d . U . . .
S3 S 0.3567(2) 0.8479(3) 0.4972(3) 0.172(2) Uani 1 1 d . U . . .
S4 S 0.5179(3) 0.7931(3) 0.2335(3) 0.1655(19) Uani 1 1 d . U . . .
S5 S 0.3504(2) 0.6180(2) 0.2044(3) 0.1437(16) Uani 1 1 d . U . . .
S6 S 0.1782(2) 0.8118(3) 0.3972(4) 0.178(2) Uani 1 1 d . U . . .
N1 N 0.6412(7) 0.4738(9) 0.0073(8) 0.144(4) Uani 1 1 d . U . . .
N2 N 0.5834(6) 0.4571(7) 0.1530(7) 0.124(3) Uani 1 1 d . U . . .
N3 N 0.1742(6) 0.7708(7) 0.6932(8) 0.153(4) Uani 1 1 d . U . . .
N4 N 0.1485(8) 0.8976(9) 0.7540(10) 0.194(4) Uani 1 1 d . U . . .
N5 N -0.0338(7) 0.9621(8) 0.6577(11) 0.200(4) Uani 1 1 d . U . . .
N6 N 0.1231(8) 0.9403(7) 0.6021(10) 0.184(4) Uani 1 1 d . U . . .
N7 N 0.6844(8) 0.5863(8) 0.1817(7) 0.130(3) Uani 1 1 d . U . . .
N8 N 0.7663(6) 0.4471(8) 0.1560(7) 0.131(3) Uani 1 1 d . U . . .
N9 N 0.7400(7) 0.6441(9) 0.0201(8) 0.165(4) Uani 1 1 d . U . . .
N10 N 0.5847(7) 0.6262(8) 0.0633(7) 0.143(4) Uani 1 1 d . U . . .
N11 N 0.0325(7) 0.8034(7) 0.6089(9) 0.157(3) Uani 1 1 d . U . . .
N12 N -0.0154(7) 0.7596(8) 0.7521(11) 0.170(4) Uani 1 1 d . U . . .
N13 N -0.0294(8) 0.9072(8) 0.8126(11) 0.206(4) Uani 1 1 d D U . . .
N14 N 0.8192(7) 0.4766(10) -0.0041(9) 0.162(4) Uani 1 1 d . U . . .
C1 C 0.8082(10) 0.4981(12) -0.0775(10) 0.187(6) Uani 1 1 d . U . . .
H1A H 0.8589 0.4878 -0.1091 0.225 Uiso 1 1 calc R U . . .
H1B H 0.7910 0.5527 -0.0860 0.225 Uiso 1 1 calc R U . . .
C2 C 0.7491(9) 0.4573(12) -0.0957(9) 0.186(7) Uani 1 1 d . U . . .
H2A H 0.7558 0.4648 -0.1464 0.224 Uiso 1 1 calc R U . . .
H2B H 0.7606 0.4030 -0.0797 0.224 Uiso 1 1 calc R U . . .
C3 C 0.6664(9) 0.4837(11) -0.0645(10) 0.170(6) Uani 1 1 d . U . . .
H3A H 0.6560 0.5378 -0.0818 0.204 Uiso 1 1 calc R U . . .
H3B H 0.6335 0.4585 -0.0828 0.204 Uiso 1 1 calc R U . . .
C4 C 0.5912(9) 0.4312(10) 0.0345(10) 0.150(5) Uani 1 1 d . U . . .
H4 H 0.5753 0.4049 0.0057 0.180 Uiso 1 1 calc R U . . .
C5 C 0.5550(9) 0.4198(9) 0.1110(10) 0.135(5) Uani 1 1 d . U . . .
C6 C 0.4928(8) 0.3793(9) 0.1387(10) 0.146(5) Uani 1 1 d . U . . .
H6 H 0.4777 0.3485 0.1134 0.176 Uiso 1 1 calc R U . . .
C7 C 0.4545(8) 0.3873(9) 0.2061(10) 0.141(5) Uani 1 1 d . U . . .
H7 H 0.4100 0.3633 0.2250 0.169 Uiso 1 1 calc R U . . .
C8 C 0.4774(8) 0.4299(9) 0.2505(9) 0.131(4) Uani 1 1 d . U . . .
C9 C 0.5457(7) 0.4612(8) 0.2182(9) 0.126(4) Uani 1 1 d . U . . .
H9 H 0.5663 0.4869 0.2444 0.151 Uiso 1 1 calc R U . . .
C10 C 0.4288(7) 0.4454(9) 0.3150(9) 0.131(4) Uani 1 1 d . U . . .
C11 C 0.3558(7) 0.4296(8) 0.3404(9) 0.134(5) Uani 1 1 d . U . . .
H11 H 0.3323 0.4033 0.3170 0.161 Uiso 1 1 calc R U . . .
C12 C 0.3136(8) 0.4557(9) 0.4072(9) 0.136(4) Uani 1 1 d . U . . .
C13 C 0.2366(7) 0.4569(8) 0.4380(9) 0.125(4) Uani 1 1 d . U . . .
C14 C 0.1759(7) 0.4215(7) 0.4218(9) 0.139(5) Uani 1 1 d . U . . .
H14A H 0.1819 0.3669 0.4379 0.167 Uiso 1 1 calc R U . . .
H14B H 0.1765 0.4314 0.3719 0.167 Uiso 1 1 calc R U . . .
C15 C 0.1003(8) 0.4632(9) 0.4647(10) 0.154(6) Uani 1 1 d . U . . .
H15A H 0.0809 0.5094 0.4362 0.185 Uiso 1 1 calc R U . . .
H15B H 0.0593 0.4306 0.4798 0.185 Uiso 1 1 calc R U . . .
C16 C 0.1215(7) 0.4818(9) 0.5263(9) 0.153(6) Uani 1 1 d . U . . .
H16A H 0.1159 0.4401 0.5654 0.184 Uiso 1 1 calc R U . . .
H16B H 0.0885 0.5275 0.5412 0.184 Uiso 1 1 calc R U . . .
C17 C 0.2079(7) 0.4948(8) 0.5002(9) 0.129(4) Uani 1 1 d . U . . .
C18 C 0.2471(7) 0.5367(9) 0.5209(10) 0.140(4) Uani 1 1 d . U . . .
C19 C 0.3269(8) 0.5512(10) 0.4704(10) 0.159(4) Uani 1 1 d D U . . .
C20 C 0.3675(8) 0.4876(11) 0.4380(9) 0.158(4) Uani 1 1 d D U . . .
C21 C 0.3918(8) 0.4250(9) 0.5020(9) 0.166(6) Uani 1 1 d D U . . .
H21A H 0.3866 0.3752 0.4952 0.250 Uiso 1 1 calc R U . . .
H21B H 0.3578 0.4363 0.5456 0.250 Uiso 1 1 calc R U . . .
H21C H 0.4455 0.4265 0.5034 0.250 Uiso 1 1 calc R U . . .
C22 C 0.3201(9) 0.6209(10) 0.4103(10) 0.191(7) Uani 1 1 d D U . . .
H22A H 0.2899 0.6644 0.4301 0.286 Uiso 1 1 calc R U . . .
H22B H 0.2943 0.6087 0.3773 0.286 Uiso 1 1 calc R U . . .
H22C H 0.3719 0.6323 0.3866 0.286 Uiso 1 1 calc R U . . .
C23 C 0.2225(7) 0.5860(8) 0.5751(9) 0.134(5) Uani 1 1 d . U . . .
H23 H 0.1705 0.5948 0.5996 0.161 Uiso 1 1 calc R U . . .
C24 C 0.2784(7) 0.6166(9) 0.5867(10) 0.145(5) Uani 1 1 d . U . . .
C25 C 0.2690(7) 0.6696(9) 0.6332(10) 0.141(5) Uani 1 1 d . U . . .
C26 C 0.1903(7) 0.7130(8) 0.6539(9) 0.142(5) Uani 1 1 d . U . . .
H26 H 0.1487 0.7005 0.6393 0.171 Uiso 1 1 calc R U . . .
C27 C 0.3282(8) 0.6875(9) 0.6581(9) 0.141(5) Uani 1 1 d . U . . .
H27 H 0.3792 0.6625 0.6454 0.170 Uiso 1 1 calc R U . . .
C28 C 0.3136(8) 0.7420(9) 0.7020(10) 0.154(5) Uani 1 1 d . U . . .
H28 H 0.3525 0.7510 0.7224 0.185 Uiso 1 1 calc R U . . .
C29 C 0.2351(8) 0.7839(9) 0.7141(10) 0.152(5) Uani 1 1 d . U . . .
C30 C 0.2182(10) 0.8499(10) 0.7504(11) 0.176(6) Uani 1 1 d . U . . .
H30 H 0.2561 0.8597 0.7716 0.212 Uiso 1 1 calc R U . . .
C31 C 0.1406(10) 0.9673(10) 0.7821(12) 0.216(7) Uani 1 1 d . U . . .
H31A H 0.1291 1.0105 0.7468 0.259 Uiso 1 1 calc R U . . .
H31B H 0.1903 0.9713 0.7929 0.259 Uiso 1 1 calc R U . . .
C32 C 0.0751(10) 0.9706(10) 0.8489(12) 0.225(8) Uani 1 1 d . U . . .
H32A H 0.0760 1.0142 0.8703 0.270 Uiso 1 1 calc R U . . .
H32B H 0.0819 0.9246 0.8828 0.270 Uiso 1 1 calc R U . . .
C33 C -0.0085(10) 0.9781(9) 0.8241(12) 0.233(7) Uani 1 1 d D U . . .
H33A H -0.0506 0.9994 0.8595 0.280 Uiso 1 1 calc R U . . .
H33B H -0.0063 1.0143 0.7808 0.280 Uiso 1 1 calc R U . . .
C34 C -0.1141(9) 0.9193(11) 0.8139(13) 0.228(7) Uani 1 1 d D U . . .
H34A H -0.1429 0.9278 0.8606 0.273 Uiso 1 1 calc R U . . .
H34B H -0.1283 0.8733 0.8049 0.273 Uiso 1 1 calc R U . . .
C35 C -0.1407(10) 0.9892(13) 0.7582(14) 0.237(9) Uani 1 1 d . U . . .
H35A H -0.1975 1.0022 0.7713 0.285 Uiso 1 1 calc R U . . .
H35B H -0.1175 1.0327 0.7615 0.285 Uiso 1 1 calc R U . . .
C36 C -0.1196(11) 0.9769(13) 0.6842(13) 0.233(8) Uani 1 1 d . U . . .
H36A H -0.1412 1.0216 0.6553 0.280 Uiso 1 1 calc R U . . .
H36B H -0.1431 0.9339 0.6800 0.280 Uiso 1 1 calc R U . . .
C37 C -0.0085(10) 1.0107(10) 0.6067(13) 0.228(8) Uani 1 1 d . U . . .
H37 H -0.0425 1.0532 0.5920 0.273 Uiso 1 1 calc R U . . .
C38 C 0.0779(11) 1.0004(10) 0.5688(15) 0.215(7) Uani 1 1 d . U . . .
C39 C 0.1091(11) 1.0458(11) 0.5101(14) 0.227(8) Uani 1 1 d . U . . .
H39 H 0.0793 1.0899 0.4924 0.272 Uiso 1 1 calc R U . . .
C40 C 0.1879(11) 1.0251(11) 0.4761(13) 0.210(8) Uani 1 1 d . U . . .
H40 H 0.2088 1.0520 0.4326 0.252 Uiso 1 1 calc R U . . .
C41 C 0.2336(11) 0.9646(10) 0.5078(13) 0.185(6) Uani 1 1 d . U . . .
C42 C 0.1990(9) 0.9230(9) 0.5714(11) 0.164(6) Uani 1 1 d . U . . .
H42 H 0.2296 0.8821 0.5931 0.196 Uiso 1 1 calc R U . . .
C43 C 0.3164(10) 0.9410(9) 0.4761(12) 0.186(6) Uani 1 1 d . U . . .
C44 C 0.3721(9) 0.9825(9) 0.4350(11) 0.179(7) Uani 1 1 d . U . . .
H44 H 0.3618 1.0345 0.4192 0.215 Uiso 1 1 calc R U . . .
C45 C 0.4466(9) 0.9399(9) 0.4186(11) 0.157(6) Uani 1 1 d . U . . .
C46 C 0.4484(8) 0.8663(10) 0.4486(10) 0.154(6) Uani 1 1 d . U . . .
C47 C 0.5157(8) 0.8004(9) 0.4519(10) 0.173(7) Uani 1 1 d . U . . .
H47A H 0.5053 0.7682 0.4968 0.260 Uiso 1 1 calc R U . . .
H47B H 0.5642 0.8202 0.4459 0.260 Uiso 1 1 calc R U . . .
H47C H 0.5198 0.7713 0.4153 0.260 Uiso 1 1 calc R U . . .
C48 C 0.5202(10) 0.9728(9) 0.3784(12) 0.168(6) Uani 1 1 d . U . . .
C49 C 0.5396(10) 1.0443(10) 0.3953(11) 0.208(8) Uani 1 1 d . U . . .
H49A H 0.5444 1.0379 0.4439 0.250 Uiso 1 1 calc R U . . .
H49B H 0.5003 1.0879 0.3862 0.250 Uiso 1 1 calc R U . . .
C50 C 0.6194(10) 1.0525(11) 0.3441(11) 0.208(8) Uani 1 1 d . U . . .
H50A H 0.6169 1.1032 0.3165 0.250 Uiso 1 1 calc R U . . .
H50B H 0.6600 1.0469 0.3707 0.250 Uiso 1 1 calc R U . . .
C51 C 0.6406(9) 0.9951(9) 0.2966(10) 0.178(7) Uani 1 1 d . U . . .
H51A H 0.6897 0.9628 0.3019 0.213 Uiso 1 1 calc R U . . .
H51B H 0.6450 1.0190 0.2478 0.213 Uiso 1 1 calc R U . . .
C52 C 0.5686(9) 0.9489(10) 0.3224(11) 0.159(5) Uani 1 1 d . U . . .
C53 C 0.5659(9) 0.8839(9) 0.2916(10) 0.144(5) Uani 1 1 d . U . . .
C54 C 0.6236(8) 0.8166(9) 0.2880(9) 0.140(5) Uani 1 1 d . U . . .
H54 H 0.6696 0.8122 0.3042 0.168 Uiso 1 1 calc R U . . .
C55 C 0.6079(8) 0.7595(10) 0.2597(9) 0.138(4) Uani 1 1 d . U . . .
C56 C 0.5047(9) 0.8761(9) 0.2643(10) 0.157(5) Uani 1 1 d . U . . .
C57 C 0.4319(9) 0.9342(9) 0.2575(11) 0.196(8) Uani 1 1 d . U . . .
H57A H 0.4192 0.9354 0.2129 0.295 Uiso 1 1 calc R U . . .
H57B H 0.4422 0.9837 0.2606 0.295 Uiso 1 1 calc R U . . .
H57C H 0.3884 0.9201 0.2947 0.295 Uiso 1 1 calc R U . . .
C58 C 0.6505(9) 0.6885(10) 0.2481(10) 0.131(4) Uani 1 1 d . U . . .
C59 C 0.7009(9) 0.6487(10) 0.2936(10) 0.148(5) Uani 1 1 d . U . . .
H59 H 0.7081 0.6691 0.3307 0.177 Uiso 1 1 calc R U . . .
C60 C 0.7384(9) 0.5777(10) 0.2790(10) 0.147(5) Uani 1 1 d . U . . .
H60 H 0.7708 0.5496 0.3082 0.176 Uiso 1 1 calc R U . . .
C61 C 0.7308(10) 0.5468(10) 0.2247(10) 0.132(4) Uani 1 1 d . U . . .
C62 C 0.6476(8) 0.6519(9) 0.1938(9) 0.131(4) Uani 1 1 d . U . . .
H62 H 0.6157 0.6775 0.1630 0.158 Uiso 1 1 calc R U . . .
C63 C 0.7704(8) 0.4720(10) 0.2082(9) 0.133(4) Uani 1 1 d . U . . .
H63 H 0.8002 0.4416 0.2388 0.160 Uiso 1 1 calc R U . . .
C64 C 0.7998(8) 0.3677(9) 0.1490(9) 0.151(5) Uani 1 1 d . U . . .
H64A H 0.7586 0.3401 0.1462 0.181 Uiso 1 1 calc R U . . .
H64B H 0.8204 0.3434 0.1902 0.181 Uiso 1 1 calc R U . . .
C65 C 0.8659(9) 0.3637(10) 0.0831(9) 0.159(5) Uani 1 1 d . U . . .
H65A H 0.9066 0.3915 0.0867 0.191 Uiso 1 1 calc R U . . .
H65B H 0.8892 0.3108 0.0823 0.191 Uiso 1 1 calc R U . . .
C66 C 0.8421(10) 0.3941(12) 0.0169(11) 0.172(5) Uani 1 1 d . U . . .
H66A H 0.7979 0.3692 0.0166 0.206 Uiso 1 1 calc R U . . .
H66B H 0.8852 0.3774 -0.0201 0.206 Uiso 1 1 calc R U . . .
C67 C 0.8854(9) 0.5125(12) 0.0033(11) 0.186(6) Uani 1 1 d . U . . .
H67A H 0.8876 0.5036 0.0526 0.223 Uiso 1 1 calc R U . . .
H67B H 0.9343 0.4872 -0.0220 0.223 Uiso 1 1 calc R U . . .
C68 C 0.8810(10) 0.5923(12) -0.0215(13) 0.204(8) Uani 1 1 d . U . . .
H68A H 0.8733 0.5996 -0.0692 0.245 Uiso 1 1 calc R U . . .
H68B H 0.9330 0.6051 -0.0251 0.245 Uiso 1 1 calc R U . . .
C69 C 0.8227(9) 0.6529(11) 0.0144(11) 0.204(7) Uani 1 1 d . U . . .
H69A H 0.8315 0.6506 0.0611 0.245 Uiso 1 1 calc R U . . .
H69B H 0.8321 0.7028 -0.0120 0.245 Uiso 1 1 calc R U . . .
C70 C 0.6888(10) 0.6999(12) 0.0031(10) 0.176(6) Uani 1 1 d . U . . .
H70 H 0.7054 0.7449 -0.0231 0.212 Uiso 1 1 calc R U . . .
C71 C 0.6024(10) 0.6939(12) 0.0246(10) 0.146(5) Uani 1 1 d . U . . .
C72 C 0.5496(11) 0.7563(11) 0.0134(10) 0.168(6) Uani 1 1 d . U . . .
H72 H 0.5665 0.7985 -0.0180 0.202 Uiso 1 1 calc R U . . .
C73 C 0.4693(10) 0.7595(10) 0.0478(9) 0.161(6) Uani 1 1 d . U . . .
H73 H 0.4330 0.8036 0.0441 0.193 Uiso 1 1 calc R U . . .
C74 C 0.4491(9) 0.6889(10) 0.0887(10) 0.145(5) Uani 1 1 d . U . . .
C75 C 0.5066(8) 0.6296(10) 0.0923(9) 0.143(5) Uani 1 1 d . U . . .
H75 H 0.4906 0.5843 0.1183 0.172 Uiso 1 1 calc R U . . .
C76 C 0.3680(9) 0.6858(10) 0.1309(10) 0.153(5) Uani 1 1 d . U . . .
C77 C 0.2980(9) 0.7313(9) 0.1200(9) 0.146(5) Uani 1 1 d . U . . .
H77 H 0.2950 0.7706 0.0823 0.175 Uiso 1 1 calc R U . . .
C78 C 0.2317(9) 0.7107(10) 0.1732(11) 0.148(5) Uani 1 1 d . U . . .
C79 C 0.2492(8) 0.6536(10) 0.2230(11) 0.149(5) Uani 1 1 d . U . . .
C80 C 0.1960(8) 0.6102(8) 0.2828(9) 0.164(7) Uani 1 1 d . U . . .
H80A H 0.1935 0.5617 0.2712 0.246 Uiso 1 1 calc R U . . .
H80B H 0.1441 0.6388 0.2908 0.246 Uiso 1 1 calc R U . . .
H80C H 0.2166 0.6025 0.3246 0.246 Uiso 1 1 calc R U . . .
C81 C 0.1506(10) 0.7526(10) 0.1775(13) 0.164(5) Uani 1 1 d . U . . .
C82 C 0.1138(9) 0.7609(9) 0.1143(11) 0.185(5) Uani 1 1 d . U . . .
H82A H 0.1021 0.7126 0.1079 0.222 Uiso 1 1 calc R U . . .
H82B H 0.1467 0.7835 0.0714 0.222 Uiso 1 1 calc R U . . .
C83 C 0.0368(10) 0.8164(12) 0.1390(12) 0.204(7) Uani 1 1 d . U . . .
H83A H 0.0440 0.8687 0.1185 0.244 Uiso 1 1 calc R U . . .
H83B H -0.0072 0.8039 0.1243 0.244 Uiso 1 1 calc R U . . .
C84 C 0.0203(10) 0.8073(11) 0.2200(12) 0.192(6) Uani 1 1 d . U . . .
H84A H -0.0004 0.8556 0.2365 0.230 Uiso 1 1 calc R U . . .
H84B H -0.0159 0.7708 0.2421 0.230 Uiso 1 1 calc R U . . .
C85 C 0.1028(11) 0.7778(11) 0.2328(14) 0.176(5) Uani 1 1 d . U . . .
C86 C 0.1179(10) 0.7881(10) 0.2962(13) 0.167(4) Uani 1 1 d . U . . .
C87 C 0.0607(9) 0.7756(9) 0.3643(12) 0.166(4) Uani 1 1 d . U . . .
H87 H 0.0106 0.7642 0.3670 0.199 Uiso 1 1 calc R U . . .
C88 C 0.1847(9) 0.8076(10) 0.3121(14) 0.185(5) Uani 1 1 d . U . . .
C89 C 0.2585(8) 0.8290(10) 0.2596(10) 0.205(7) Uani 1 1 d . U . . .
H89A H 0.2528 0.8833 0.2452 0.307 Uiso 1 1 calc R U . . .
H89B H 0.2662 0.8043 0.2193 0.307 Uiso 1 1 calc R U . . .
H89C H 0.3032 0.8130 0.2811 0.307 Uiso 1 1 calc R U . . .
C90 C 0.0854(9) 0.7816(10) 0.4232(14) 0.168(4) Uani 1 1 d . U . . .
C91 C 0.0444(9) 0.7753(9) 0.4978(13) 0.161(4) Uani 1 1 d . U . . .
C92 C 0.0648(9) 0.8115(9) 0.5428(12) 0.170(5) Uani 1 1 d . U . . .
H92 H 0.1035 0.8432 0.5255 0.204 Uiso 1 1 calc R U . . .
C93 C -0.0137(9) 0.7236(11) 0.5232(12) 0.177(6) Uani 1 1 d . U . . .
H93 H -0.0289 0.6985 0.4931 0.212 Uiso 1 1 calc R U . . .
C94 C -0.0443(11) 0.7141(11) 0.5921(12) 0.186(6) Uani 1 1 d . U . . .
H94 H -0.0827 0.6823 0.6112 0.223 Uiso 1 1 calc R U . . .
C95 C -0.0189(10) 0.7517(10) 0.6355(13) 0.166(5) Uani 1 1 d . U . . .
C96 C -0.0415(10) 0.7319(11) 0.7080(13) 0.174(6) Uani 1 1 d . U . . .
H96 H -0.0771 0.6971 0.7257 0.209 Uiso 1 1 calc R U . . .
C97 C -0.0227(12) 0.7296(12) 0.8255(12) 0.202(6) Uani 1 1 d . U . . .
H97A H 0.0297 0.7062 0.8315 0.242 Uiso 1 1 calc R U . . .
H97B H -0.0542 0.6884 0.8352 0.242 Uiso 1 1 calc R U . . .
C98 C -0.0550(11) 0.7758(10) 0.8815(12) 0.213(7) Uani 1 1 d . U . . .
H98A H -0.0493 0.7433 0.9256 0.256 Uiso 1 1 calc R U . . .
H98B H -0.1111 0.7895 0.8834 0.256 Uiso 1 1 calc R U . . .
C99 C -0.0218(10) 0.8486(11) 0.8789(12) 0.208(5) Uani 1 1 d . U . . .
H99A H 0.0335 0.8357 0.8809 0.250 Uiso 1 1 calc R U . . .
H99B H -0.0492 0.8716 0.9200 0.250 Uiso 1 1 calc R U . . .
S7 S -0.0232(3) 0.4746(3) 0.2307(3) 0.1587(19) Uani 1 1 d . U . . .
F1 F 0.0331(7) 0.6006(6) 0.2086(9) 0.255(6) Uani 1 1 d . U . . .
F2 F 0.0143(9) 0.5375(11) 0.3180(8) 0.300(7) Uani 1 1 d . U . . .
F3 F -0.0894(8) 0.5982(9) 0.2760(12) 0.374(10) Uani 1 1 d . U . . .
O1 O 0.0644(7) 0.4437(6) 0.2221(8) 0.217(6) Uani 1 1 d . U . . .
O2 O -0.0496(10) 0.4973(10) 0.1708(8) 0.264(8) Uani 1 1 d . U . . .
O3 O -0.0734(5) 0.4331(7) 0.2877(6) 0.162(4) Uani 1 1 d . U . . .
C100 C -0.0175(14) 0.5614(14) 0.2625(16) 0.213(6) Uani 1 1 d . U . . .
S8 S 0.8140(3) 0.7529(4) 0.3987(5) 0.228(3) Uani 1 1 d D U . . .
F4 F 0.8700(8) 0.8721(7) 0.3702(9) 0.279(7) Uani 1 1 d D U . . .
F5 F 0.8069(8) 0.8022(8) 0.5028(7) 0.282(6) Uani 1 1 d D U . . .
F6 F 0.7361(8) 0.8784(9) 0.4130(11) 0.333(8) Uani 1 1 d D U . . .
O4 O 0.8885(6) 0.7089(7) 0.3982(8) 0.202(5) Uani 1 1 d D U . . .
O5 O 0.8172(7) 0.8074(10) 0.3138(7) 0.269(7) Uani 1 1 d D U . . .
O6 O 0.7400(6) 0.7275(8) 0.4270(7) 0.205(6) Uani 1 1 d D U . . .
C103 C 0.8083(11) 0.8329(13) 0.4297(9) 0.245(6) Uani 1 1 d D U . . .
S9 S 0.2828(4) 1.2564(6) 0.2020(5) 0.264(4) Uani 1 1 d D U . . .
F7 F 0.3941(10) 1.1597(9) 0.2421(11) 0.340(8) Uani 1 1 d D U . . .
F8 F 0.3527(14) 1.1334(11) 0.1680(13) 0.411(10) Uani 1 1 d D U . . .
F9 F 0.2545(13) 1.1611(15) 0.2865(12) 0.457(12) Uani 1 1 d D U . . .
O7 O 0.3505(9) 1.2876(12) 0.1475(9) 0.317(9) Uani 1 1 d D U . . .
O8 O 0.2149(8) 1.2494(10) 0.1749(9) 0.286(8) Uani 1 1 d D U . . .
O9 O 0.2678(11) 1.2894(13) 0.2738(12) 0.356(11) Uani 1 1 d D U . . .
C104 C 0.3189(12) 1.1643(10) 0.2298(12) 0.390(11) Uani 1 1 d D U . . .
S10 S 0.2719(7) 0.8460(9) -0.0731(8) 0.442(9) Uani 1 1 d D U . . .
F10 F 0.3316(13) 0.7168(11) -0.0601(14) 0.495(13) Uani 1 1 d D U . . .
F11 F 0.3795(13) 0.7919(16) -0.1715(11) 0.456(12) Uani 1 1 d D U . . .
F12 F 0.4267(9) 0.8200(14) -0.1129(13) 0.417(12) Uani 1 1 d D U . . .
O10 O 0.2106(13) 0.8167(19) -0.0933(18) 0.490(15) Uani 1 1 d D U . . .
O11 O 0.2830(16) 0.8788(19) -0.0096(14) 0.524(17) Uani 1 1 d D U . . .
O12 O 0.2901(19) 0.9195(13) -0.1277(16) 0.559(16) Uani 1 1 d D U . . .
C0AA C 0.3560(10) 0.7871(11) -0.0967(13) 0.462(13) Uani 1 1 d D U . . .
N15 N 0.5010(8) 0.7476(9) 0.6526(12) 0.227(9) Uani 1 1 d . U . . .
C101 C 0.5652(11) 0.7567(11) 0.6244(12) 0.189(9) Uani 1 1 d . U . . .
C102 C 0.6461(9) 0.7685(10) 0.5870(11) 0.203(9) Uani 1 1 d . U . . .
H10A H 0.6445 0.8035 0.5441 0.305 Uiso 1 1 calc R U . . .
H10B H 0.6760 0.7206 0.5764 0.305 Uiso 1 1 calc R U . . .
H10C H 0.6705 0.7890 0.6162 0.305 Uiso 1 1 calc R U . . .


_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
Cd1 N8 2.318(14) . ?
Cd1 N1 2.338(13) . ?
Cd1 N9 2.366(14) . ?
Cd1 N7 2.424(14) . ?
Cd1 N10 2.438(13) . ?
Cd1 N14 2.536(13) . ?
Cd1 N2 2.547(10) . ?
Cd2 N4 2.339(15) . ?
Cd2 N12 2.345(12) . ?
Cd2 N5 2.351(16) . ?
Cd2 N6 2.430(15) . ?
Cd2 N3 2.444(13) . ?
Cd2 N13 2.454(17) . ?
Cd2 N11 2.513(17) . ?
S1 C10 1.751(16) . ?
S1 C20 1.863(15) . ?
S2 C24 1.822(15) . ?
S2 C19 1.898(18) . ?
S3 C43 1.716(17) . ?
S3 C46 1.724(15) . ?
S4 C56 1.684(17) . ?
S4 C55 1.758(16) . ?
S5 C76 1.716(18) . ?
S5 C79 1.759(15) . ?
S6 C88 1.68(2) . ?
S6 C90 1.746(15) . ?
N1 C4 1.230(17) . ?
N1 C3 1.372(18) . ?
N2 C9 1.313(16) . ?
N2 C5 1.396(17) . ?
N3 C29 1.317(18) . ?
N3 C26 1.371(18) . ?
N4 C30 1.36(2) . ?
N4 C31 1.44(2) . ?
N5 C37 1.25(2) . ?
N5 C36 1.47(2) . ?
N6 C42 1.337(17) . ?
N6 C38 1.38(2) . ?
N7 C62 1.279(17) . ?
N7 C61 1.340(19) . ?
N8 C63 1.228(17) . ?
N8 C64 1.468(18) . ?
N9 C70 1.28(2) . ?
N9 C69 1.472(18) . ?
N10 C75 1.354(16) . ?
N10 C71 1.355(19) . ?
N11 C92 1.29(2) . ?
N11 C95 1.364(17) . ?
N12 C96 1.30(2) . ?
N12 C97 1.43(2) . ?
N13 C34 1.465(14) . ?
N13 C33 1.469(14) . ?
N13 C99 1.54(2) . ?
N14 C66 1.47(2) . ?
N14 C1 1.48(2) . ?
N14 C67 1.483(19) . ?
C1 C2 1.53(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.471(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.49(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(18) . ?
C6 C7 1.37(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.44(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(16) . ?
C8 C10 1.406(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.325(15) . ?
C11 C12 1.47(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.346(16) . ?
C12 C20 1.49(2) . ?
C13 C17 1.47(2) . ?
C13 C14 1.469(17) . ?
C14 C15 1.551(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.48(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.533(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.29(2) . ?
C18 C23 1.47(2) . ?
C18 C19 1.550(19) . ?
C19 C20 1.42(2) . ?
C19 C22 1.566(15) . ?
C20 C21 1.614(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.301(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.42(2) . ?
C25 C27 1.370(19) . ?
C25 C26 1.472(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.39(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.441(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.46(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.54(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.64(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.59(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.48(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.52(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.35(3) . ?
C39 C40 1.41(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.38(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.40(2) . ?
C41 C43 1.47(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.353(19) . ?
C44 C45 1.40(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.34(2) . ?
C45 C48 1.51(2) . ?
C46 C47 1.525(19) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C52 1.32(2) . ?
C48 C49 1.51(2) . ?
C49 C50 1.54(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.48(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.573(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.44(2) . ?
C53 C56 1.359(19) . ?
C53 C54 1.44(2) . ?
C54 C55 1.365(19) . ?
C54 H54 0.9300 . ?
C55 C58 1.39(2) . ?
C56 C57 1.520(19) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C62 1.39(2) . ?
C58 C59 1.42(2) . ?
C59 C60 1.38(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.35(2) . ?
C60 H60 0.9300 . ?
C61 C63 1.46(2) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.531(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.45(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.42(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.52(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.50(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.34(2) . ?
C72 C73 1.41(2) . ?
C72 H72 0.9300 . ?
C73 C74 1.43(2) . ?
C73 H73 0.9300 . ?
C74 C75 1.338(19) . ?
C74 C76 1.48(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.393(19) . ?
C77 C78 1.42(2) . ?
C77 H77 0.9300 . ?
C78 C79 1.33(2) . ?
C78 C81 1.48(2) . ?
C79 C80 1.506(19) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C85 1.31(3) . ?
C81 C82 1.52(2) . ?
C82 C83 1.57(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.54(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.52(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.40(3) . ?
C86 C88 1.41(2) . ?
C86 C87 1.48(3) . ?
C87 C90 1.37(3) . ?
C87 H87 0.9300 . ?
C88 C89 1.52(2) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 C91 1.47(3) . ?
C91 C92 1.35(3) . ?
C91 C93 1.445(19) . ?
C92 H92 0.9300 . ?
C93 C94 1.33(3) . ?
C93 H93 0.9300 . ?
C94 C95 1.39(3) . ?
C94 H94 0.9300 . ?
C95 C96 1.39(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.46(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.52(2) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
S7 O2 1.346(14) . ?
S7 O3 1.431(10) . ?
S7 O1 1.524(12) . ?
S7 C100 1.83(2) . ?
F1 C100 1.38(3) . ?
F2 C100 1.32(3) . ?
F3 C100 1.31(2) . ?
S8 O4 1.405(11) . ?
S8 O6 1.413(9) . ?
S8 C103 1.66(2) . ?
S8 O5 1.771(13) . ?
F4 C103 1.552(16) . ?
F5 C103 1.446(15) . ?
F6 C103 1.458(16) . ?
S9 O8 1.464(14) . ?
S9 O7 1.516(15) . ?
S9 O9 1.596(18) . ?
S9 C104 1.703(15) . ?
F7 C104 1.394(17) . ?
F8 C104 1.401(17) . ?
F9 C104 1.393(17) . ?
S10 O10 1.455(17) . ?
S10 O11 1.559(16) . ?
S10 O12 1.569(16) . ?
S10 C0AA 1.685(13) . ?
F10 C0AA 1.417(17) . ?
F11 C0AA 1.430(18) . ?
F12 C0AA 1.419(17) . ?
N15 C101 1.161(19) . ?
C101 C102 1.47(2) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 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
N8 Cd1 N1 118.8(5) . . ?
N8 Cd1 N9 119.7(5) . . ?
N1 Cd1 N9 111.0(6) . . ?
N8 Cd1 N7 70.4(5) . . ?
N1 Cd1 N7 151.4(4) . . ?
N9 Cd1 N7 82.0(5) . . ?
N8 Cd1 N10 147.9(5) . . ?
N1 Cd1 N10 80.1(5) . . ?
N9 Cd1 N10 69.1(4) . . ?
N7 Cd1 N10 81.3(5) . . ?
N8 Cd1 N14 77.9(5) . . ?
N1 Cd1 N14 79.0(5) . . ?
N9 Cd1 N14 80.4(5) . . ?
N7 Cd1 N14 129.2(5) . . ?
N10 Cd1 N14 133.4(5) . . ?
N8 Cd1 N2 82.6(4) . . ?
N1 Cd1 N2 69.8(5) . . ?
N9 Cd1 N2 148.5(4) . . ?
N7 Cd1 N2 85.9(4) . . ?
N10 Cd1 N2 80.5(4) . . ?
N14 Cd1 N2 128.6(5) . . ?
N4 Cd2 N12 125.3(6) . . ?
N4 Cd2 N5 117.9(5) . . ?
N12 Cd2 N5 106.6(5) . . ?
N4 Cd2 N6 80.6(6) . . ?
N12 Cd2 N6 148.0(6) . . ?
N5 Cd2 N6 69.0(5) . . ?
N4 Cd2 N3 69.0(5) . . ?
N12 Cd2 N3 87.0(4) . . ?
N5 Cd2 N3 151.5(6) . . ?
N6 Cd2 N3 86.1(5) . . ?
N4 Cd2 N13 79.3(5) . . ?
N12 Cd2 N13 79.7(5) . . ?
N5 Cd2 N13 79.0(6) . . ?
N6 Cd2 N13 127.7(5) . . ?
N3 Cd2 N13 128.8(6) . . ?
N4 Cd2 N11 145.1(5) . . ?
N12 Cd2 N11 69.2(6) . . ?
N5 Cd2 N11 80.1(5) . . ?
N6 Cd2 N11 79.0(5) . . ?
N3 Cd2 N11 81.7(4) . . ?
N13 Cd2 N11 135.3(4) . . ?
C10 S1 C20 92.7(8) . . ?
C24 S2 C19 92.3(8) . . ?
C43 S3 C46 91.5(8) . . ?
C56 S4 C55 94.1(8) . . ?
C76 S5 C79 91.9(9) . . ?
C88 S6 C90 92.9(11) . . ?
C4 N1 C3 118.0(17) . . ?
C4 N1 Cd1 119.4(14) . . ?
C3 N1 Cd1 122.5(11) . . ?
C9 N2 C5 120.3(12) . . ?
C9 N2 Cd1 128.7(10) . . ?
C5 N2 Cd1 110.3(10) . . ?
C29 N3 C26 114.7(14) . . ?
C29 N3 Cd2 118.8(11) . . ?
C26 N3 Cd2 125.3(11) . . ?
C30 N4 C31 118.3(16) . . ?
C30 N4 Cd2 116.4(12) . . ?
C31 N4 Cd2 125.1(13) . . ?
C37 N5 C36 113.3(18) . . ?
C37 N5 Cd2 120.4(12) . . ?
C36 N5 Cd2 126.3(14) . . ?
C42 N6 C38 118.6(18) . . ?
C42 N6 Cd2 124.2(13) . . ?
C38 N6 Cd2 116.8(12) . . ?
C62 N7 C61 119.1(17) . . ?
C62 N7 Cd1 127.6(14) . . ?
C61 N7 Cd1 112.7(12) . . ?
C63 N8 C64 118.9(17) . . ?
C63 N8 Cd1 116.7(13) . . ?
C64 N8 Cd1 124.1(11) . . ?
C70 N9 C69 122.4(17) . . ?
C70 N9 Cd1 118.4(11) . . ?
C69 N9 Cd1 118.5(13) . . ?
C75 N10 C71 111.4(15) . . ?
C75 N10 Cd1 131.7(11) . . ?
C71 N10 Cd1 116.4(10) . . ?
C92 N11 C95 118.9(19) . . ?
C92 N11 Cd2 130.4(11) . . ?
C95 N11 Cd2 110.6(15) . . ?
C96 N12 C97 125.4(16) . . ?
C96 N12 Cd2 116.3(15) . . ?
C97 N12 Cd2 118.3(13) . . ?
C34 N13 C33 108.0(14) . . ?
C34 N13 C99 103.7(15) . . ?
C33 N13 C99 106.3(18) . . ?
C34 N13 Cd2 114.2(14) . . ?
C33 N13 Cd2 111.7(12) . . ?
C99 N13 Cd2 112.3(11) . . ?
C66 N14 C1 114.0(18) . . ?
C66 N14 C67 104.8(15) . . ?
C1 N14 C67 109.2(15) . . ?
C66 N14 Cd1 111.4(11) . . ?
C1 N14 Cd1 109.6(11) . . ?
C67 N14 Cd1 107.6(11) . . ?
N14 C1 C2 115.2(16) . . ?
N14 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N14 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 113.6(17) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C2 119.5(17) . . ?
N1 C3 H3A 107.4 . . ?
C2 C3 H3A 107.4 . . ?
N1 C3 H3B 107.4 . . ?
C2 C3 H3B 107.4 . . ?
H3A C3 H3B 107.0 . . ?
N1 C4 C5 123.3(18) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 N2 121.0(16) . . ?
C6 C5 C4 122.2(17) . . ?
N2 C5 C4 116.6(13) . . ?
C7 C6 C5 115.6(16) . . ?
C7 C6 H6 122.2 . . ?
C5 C6 H6 122.2 . . ?
C6 C7 C8 125.5(14) . . ?
C6 C7 H7 117.2 . . ?
C8 C7 H7 117.2 . . ?
C9 C8 C10 124.7(16) . . ?
C9 C8 C7 112.5(15) . . ?
C10 C8 C7 122.2(13) . . ?
N2 C9 C8 124.3(15) . . ?
N2 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C11 C10 C8 126.2(16) . . ?
C11 C10 S1 112.6(13) . . ?
C8 C10 S1 121.0(10) . . ?
C10 C11 C12 117.1(15) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
C13 C12 C11 128.3(16) . . ?
C13 C12 C20 121.0(17) . . ?
C11 C12 C20 110.7(12) . . ?
C12 C13 C17 116.9(15) . . ?
C12 C13 C14 129.9(17) . . ?
C17 C13 C14 113.1(12) . . ?
C13 C14 C15 100.5(12) . . ?
C13 C14 H14A 111.7 . . ?
C15 C14 H14A 111.7 . . ?
C13 C14 H14B 111.7 . . ?
C15 C14 H14B 111.7 . . ?
H14A C14 H14B 109.5 . . ?
C16 C15 C14 107.3(13) . . ?
C16 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 C17 104.1(14) . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C17 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C13 124.9(14) . . ?
C18 C17 C16 129.7(17) . . ?
C13 C17 C16 104.9(13) . . ?
C17 C18 C23 130.7(14) . . ?
C17 C18 C19 114.5(17) . . ?
C23 C18 C19 113.3(13) . . ?
C20 C19 C18 113.9(14) . . ?
C20 C19 C22 107.1(17) . . ?
C18 C19 C22 114.0(13) . . ?
C20 C19 S2 118.7(13) . . ?
C18 C19 S2 99.1(12) . . ?
C22 C19 S2 103.7(12) . . ?
C19 C20 C12 110.6(14) . . ?
C19 C20 C21 104.2(15) . . ?
C12 C20 C21 108.2(15) . . ?
C19 C20 S1 120.5(13) . . ?
C12 C20 S1 105.7(12) . . ?
C21 C20 S1 107.1(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 115.4(14) . . ?
C24 C23 H23 122.3 . . ?
C18 C23 H23 122.3 . . ?
C23 C24 C25 126.2(14) . . ?
C23 C24 S2 111.9(14) . . ?
C25 C24 S2 121.9(10) . . ?
C27 C25 C24 125.6(15) . . ?
C27 C25 C26 116.2(17) . . ?
C24 C25 C26 118.1(14) . . ?
N3 C26 C25 124.4(14) . . ?
N3 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C25 C27 C28 121.5(15) . . ?
C25 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 116.5(16) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
N3 C29 C28 126.5(17) . . ?
N3 C29 C30 113.6(15) . . ?
C28 C29 C30 119.9(15) . . ?
N4 C30 C29 121.8(18) . . ?
N4 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
N4 C31 C32 112.2(13) . . ?
N4 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 106.4(19) . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
N13 C33 C32 116.1(15) . . ?
N13 C33 H33A 108.3 . . ?
C32 C33 H33A 108.3 . . ?
N13 C33 H33B 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N13 C34 C35 114.0(16) . . ?
N13 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
N13 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 116(2) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 N5 112(2) . . ?
C35 C36 H36A 109.1 . . ?
N5 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
N5 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 C38 120.1(19) . . ?
N5 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 N6 122.2(18) . . ?
C39 C38 C37 125(2) . . ?
N6 C38 C37 113(2) . . ?
C38 C39 C40 119(2) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C41 C40 C39 119(2) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 118.8(19) . . ?
C40 C41 C43 122(2) . . ?
C42 C41 C43 119(2) . . ?
N6 C42 C41 121.8(18) . . ?
N6 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C41 130.7(17) . . ?
C44 C43 S3 110.6(14) . . ?
C41 C43 S3 118.5(13) . . ?
C43 C44 C45 113.8(16) . . ?
C43 C44 H44 123.1 . . ?
C45 C44 H44 123.1 . . ?
C46 C45 C44 112.9(15) . . ?
C46 C45 C48 122.1(16) . . ?
C44 C45 C48 124.7(16) . . ?
C45 C46 C47 132.4(14) . . ?
C45 C46 S3 111.3(13) . . ?
C47 C46 S3 116.2(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C48 C45 125.4(16) . . ?
C52 C48 C49 113.5(15) . . ?
C45 C48 C49 120.8(17) . . ?
C48 C49 C50 101.3(15) . . ?
C48 C49 H49A 111.5 . . ?
C50 C49 H49A 111.5 . . ?
C48 C49 H49B 111.5 . . ?
C50 C49 H49B 111.5 . . ?
H49A C49 H49B 109.3 . . ?
C51 C50 C49 111.8(13) . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 101.9(14) . . ?
C50 C51 H51A 111.4 . . ?
C52 C51 H51A 111.4 . . ?
C50 C51 H51B 111.4 . . ?
C52 C51 H51B 111.4 . . ?
H51A C51 H51B 109.3 . . ?
C48 C52 C53 127.6(15) . . ?
C48 C52 C51 110.8(16) . . ?
C53 C52 C51 121.2(16) . . ?
C56 C53 C52 123.8(17) . . ?
C56 C53 C54 109.8(16) . . ?
C52 C53 C54 126.3(16) . . ?
C55 C54 C53 117.1(16) . . ?
C55 C54 H54 121.5 . . ?
C53 C54 H54 121.5 . . ?
C54 C55 C58 131.7(17) . . ?
C54 C55 S4 106.1(13) . . ?
C58 C55 S4 122.1(14) . . ?
C53 C56 C57 126.8(16) . . ?
C53 C56 S4 112.8(14) . . ?
C57 C56 S4 120.4(13) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C58 C55 124.1(19) . . ?
C62 C58 C59 115.6(17) . . ?
C55 C58 C59 120.3(18) . . ?
C60 C59 C58 115.7(18) . . ?
C60 C59 H59 122.2 . . ?
C58 C59 H59 122.2 . . ?
C61 C60 C59 124(2) . . ?
C61 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
N7 C61 C60 119.2(18) . . ?
N7 C61 C63 116.2(18) . . ?
C60 C61 C63 125(2) . . ?
N7 C62 C58 126.4(19) . . ?
N7 C62 H62 116.8 . . ?
C58 C62 H62 116.8 . . ?
N8 C63 C61 123.3(19) . . ?
N8 C63 H63 118.4 . . ?
C61 C63 H63 118.4 . . ?
N8 C64 C65 110.9(14) . . ?
N8 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
N8 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 115.3(16) . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.5 . . ?
C65 C66 N14 121.7(19) . . ?
C65 C66 H66A 106.9 . . ?
N14 C66 H66A 106.9 . . ?
C65 C66 H66B 106.9 . . ?
N14 C66 H66B 106.9 . . ?
H66A C66 H66B 106.7 . . ?
C68 C67 N14 115.4(19) . . ?
C68 C67 H67A 108.4 . . ?
N14 C67 H67A 108.4 . . ?
C68 C67 H67B 108.4 . . ?
N14 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
C67 C68 C69 124.6(19) . . ?
C67 C68 H68A 106.2 . . ?
C69 C68 H68A 106.2 . . ?
C67 C68 H68B 106.2 . . ?
C69 C68 H68B 106.2 . . ?
H68A C68 H68B 106.4 . . ?
N9 C69 C68 112.9(16) . . ?
N9 C69 H69A 109.0 . . ?
C68 C69 H69A 109.0 . . ?
N9 C69 H69B 109.0 . . ?
C68 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
N9 C70 C71 121.0(17) . . ?
N9 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C72 C71 N10 125.1(17) . . ?
C72 C71 C70 119.6(19) . . ?
N10 C71 C70 114.6(17) . . ?
C71 C72 C73 122.0(18) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C72 C73 C74 113.7(17) . . ?
C72 C73 H73 123.1 . . ?
C74 C73 H73 123.1 . . ?
C75 C74 C73 118.2(16) . . ?
C75 C74 C76 122.4(17) . . ?
C73 C74 C76 119.1(17) . . ?
C74 C75 N10 129.3(16) . . ?
C74 C75 H75 115.4 . . ?
N10 C75 H75 115.4 . . ?
C77 C76 C74 129.2(18) . . ?
C77 C76 S5 110.8(13) . . ?
C74 C76 S5 120.1(14) . . ?
C76 C77 C78 112.2(17) . . ?
C76 C77 H77 123.9 . . ?
C78 C77 H77 123.9 . . ?
C79 C78 C77 114.3(17) . . ?
C79 C78 C81 121.7(18) . . ?
C77 C78 C81 123.9(18) . . ?
C78 C79 C80 130.3(15) . . ?
C78 C79 S5 110.8(14) . . ?
C80 C79 S5 118.1(13) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C85 C81 C78 127(2) . . ?
C85 C81 C82 114.6(19) . . ?
C78 C81 C82 118(2) . . ?
C81 C82 C83 98.8(18) . . ?
C81 C82 H82A 112.0 . . ?
C83 C82 H82A 112.0 . . ?
C81 C82 H82B 112.0 . . ?
C83 C82 H82B 112.0 . . ?
H82A C82 H82B 109.7 . . ?
C84 C83 C82 107.8(18) . . ?
C84 C83 H83A 110.1 . . ?
C82 C83 H83A 110.1 . . ?
C84 C83 H83B 110.1 . . ?
C82 C83 H83B 110.1 . . ?
H83A C83 H83B 108.5 . . ?
C85 C84 C83 100.6(18) . . ?
C85 C84 H84A 111.7 . . ?
C83 C84 H84A 111.7 . . ?
C85 C84 H84B 111.7 . . ?
C83 C84 H84B 111.7 . . ?
H84A C84 H84B 109.4 . . ?
C81 C85 C86 131(2) . . ?
C81 C85 C84 112(2) . . ?
C86 C85 C84 117(2) . . ?
C85 C86 C88 132(2) . . ?
C85 C86 C87 122.5(17) . . ?
C88 C86 C87 106(2) . . ?
C90 C87 C86 116.6(16) . . ?
C90 C87 H87 121.7 . . ?
C86 C87 H87 121.7 . . ?
C86 C88 C89 126(2) . . ?
C86 C88 S6 115.8(17) . . ?
C89 C88 S6 117.9(15) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 C91 131.3(15) . . ?
C87 C90 S6 108.8(17) . . ?
C91 C90 S6 119.5(16) . . ?
C92 C91 C93 120(2) . . ?
C92 C91 C90 121.3(15) . . ?
C93 C91 C90 118(2) . . ?
N11 C92 C91 122.2(16) . . ?
N11 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
C94 C93 C91 116(2) . . ?
C94 C93 H93 121.9 . . ?
C91 C93 H93 121.9 . . ?
C93 C94 C95 120.1(18) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
N11 C95 C94 122(2) . . ?
N11 C95 C96 119(2) . . ?
C94 C95 C96 119.3(16) . . ?
N12 C96 C95 123.4(17) . . ?
N12 C96 H96 118.3 . . ?
C95 C96 H96 118.3 . . ?
N12 C97 C98 124(2) . . ?
N12 C97 H97A 106.4 . . ?
C98 C97 H97A 106.4 . . ?
N12 C97 H97B 106.4 . . ?
C98 C97 H97B 106.4 . . ?
H97A C97 H97B 106.5 . . ?
C97 C98 C99 119.6(18) . . ?
C97 C98 H98A 107.4 . . ?
C99 C98 H98A 107.4 . . ?
C97 C98 H98B 107.4 . . ?
C99 C98 H98B 107.4 . . ?
H98A C98 H98B 106.9 . . ?
C98 C99 N13 113.3(18) . . ?
C98 C99 H99A 108.9 . . ?
N13 C99 H99A 108.9 . . ?
C98 C99 H99B 108.9 . . ?
N13 C99 H99B 108.9 . . ?
H99A C99 H99B 107.7 . . ?
O2 S7 O3 116.1(9) . . ?
O2 S7 O1 115.9(11) . . ?
O3 S7 O1 114.5(8) . . ?
O2 S7 C100 106.4(13) . . ?
O3 S7 C100 104.9(11) . . ?
O1 S7 C100 95.8(9) . . ?
F3 C100 F2 115(3) . . ?
F3 C100 F1 113(3) . . ?
F2 C100 F1 111(2) . . ?
F3 C100 S7 107.2(17) . . ?
F2 C100 S7 104.9(19) . . ?
F1 C100 S7 105.2(18) . . ?
O4 S8 O6 126.5(9) . . ?
O4 S8 C103 110.8(9) . . ?
O6 S8 C103 105.5(10) . . ?
O4 S8 O5 107.4(9) . . ?
O6 S8 O5 111.3(8) . . ?
C103 S8 O5 88.7(7) . . ?
F5 C103 F6 117.1(17) . . ?
F5 C103 F4 132.8(17) . . ?
F6 C103 F4 99.6(14) . . ?
F5 C103 S8 99.7(14) . . ?
F6 C103 S8 104.0(13) . . ?
F4 C103 S8 99.0(12) . . ?
O8 S9 O7 115.2(12) . . ?
O8 S9 O9 118.9(12) . . ?
O7 S9 O9 112.0(13) . . ?
O8 S9 C104 103.6(11) . . ?
O7 S9 C104 104.9(10) . . ?
O9 S9 C104 99.3(10) . . ?
F7 C104 F9 119(2) . . ?
F7 C104 F8 89.2(16) . . ?
F9 C104 F8 141(2) . . ?
F7 C104 S9 110.6(15) . . ?
F9 C104 S9 89.5(13) . . ?
F8 C104 S9 104.9(15) . . ?
O10 S10 O11 138(2) . . ?
O10 S10 O12 106(2) . . ?
O11 S10 O12 94(2) . . ?
O10 S10 C0AA 106.0(13) . . ?
O11 S10 C0AA 105.3(12) . . ?
O12 S10 C0AA 99.9(11) . . ?
F10 C0AA F12 136(2) . . ?
F10 C0AA F11 115(3) . . ?
F12 C0AA F11 77.1(16) . . ?
F10 C0AA S10 99.3(12) . . ?
F12 C0AA S10 115.9(14) . . ?
F11 C0AA S10 111.4(14) . . ?
N15 C101 C102 179(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.086
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 642 115 ' '
2 0.393 0.760 0.370 8 1 ' '
3 0.480 0.355 0.621 11 1 ' '
4 0.519 0.645 0.379 11 1 ' '
5 0.607 0.240 0.630 8 1 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A2L3Zn2-uv
_database_code_depnum_ccdc_archive 'CCDC 1917235'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            A2L3Zn2-uv
_chemical_melting_point          ?
_chemical_formula_moiety         'C97 H90 F12 N14 O12 S10 Zn2'
_chemical_formula_sum            'C97 H90 F12 N14 O12 S10 Zn2'
_chemical_formula_weight         2323.16

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.3852(6)
_cell_length_b                   18.2160(3)
_cell_length_c                   28.8807(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.739(2)
_cell_angle_gamma                90
_cell_volume                     11245.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14128
_cell_measurement_theta_min      4.1190
_cell_measurement_theta_max      73.7730

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             4776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.956
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.31535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_reflns_number            44414
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.509
_diffrn_reflns_theta_max         74.295
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22259
_reflns_number_gt                15858
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1998P)²+3.7186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22259
_refine_ls_number_parameters     1330
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0914
_refine_ls_wR_factor_ref         0.3000
_refine_ls_wR_factor_gt          0.2692
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.26581(3) 0.12898(4) 0.86727(2) 0.0662(2) Uani 1 1 d . . . . .
Zn2 Zn 0.00794(3) -0.26968(4) 1.31612(2) 0.0680(2) Uani 1 1 d . . . . .
S1 S 0.27221(6) 0.10506(7) 1.07675(4) 0.0663(3) Uani 1 1 d . . . . .
S2 S 0.10573(6) -0.02432(6) 1.19990(4) 0.0642(3) Uani 1 1 d . . . . .
S3 S 0.18953(6) -0.20952(7) 1.17247(4) 0.0688(3) Uani 1 1 d . . . . .
S4 S 0.25280(9) -0.14172(9) 0.97384(5) 0.0892(4) Uani 1 1 d . . . . .
S5 S 0.06245(7) -0.05667(6) 0.97545(4) 0.0689(3) Uani 1 1 d . . . . .
S6 S -0.00721(6) -0.09583(6) 1.09038(4) 0.0666(3) Uani 1 1 d . . . . .
S7 S 0.40926(11) 0.31687(13) 0.99702(7) 0.1081(6) Uani 1 1 d . . . . .
S8 S 0.47980(7) -0.07056(10) 1.13738(6) 0.0873(4) Uani 1 1 d . . . . .
S9 S 0.15424(12) -0.54531(10) 1.09341(7) 0.1049(6) Uani 1 1 d . . . . .
S10 S -0.12692(18) -0.43191(15) 1.17237(9) 0.1440(10) Uani 1 1 d D U . . .
F1 F 0.3057(3) 0.3453(5) 0.95338(19) 0.163(3) Uani 1 1 d . . . . .
F2 F 0.3009(3) 0.3529(4) 1.02733(18) 0.1349(17) Uani 1 1 d . . . . .
F3 F 0.3471(4) 0.4367(4) 0.9884(3) 0.179(3) Uani 1 1 d . . . . .
F4 F 0.4975(3) -0.2073(4) 1.1586(4) 0.187(4) Uani 1 1 d . . . . .
F5 F 0.4797(4) -0.1387(7) 1.2152(2) 0.222(5) Uani 1 1 d . . . . .
F6 F 0.4044(2) -0.1699(4) 1.1696(2) 0.149(2) Uani 1 1 d . . . . .
F7 F 0.1406(6) -0.5302(5) 1.0056(2) 0.226(5) Uani 1 1 d . . . . .
F8 F 0.2343(6) -0.5108(9) 1.0320(5) 0.283(7) Uani 1 1 d . . . . .
F9 F 0.1661(4) -0.4318(4) 1.0416(4) 0.201(4) Uani 1 1 d . . . . .
F10 F -0.0755(6) -0.4979(5) 1.1075(3) 0.264(5) Uani 1 1 d D U . . .
F11 F -0.1427(6) -0.5611(5) 1.1419(4) 0.269(5) Uani 1 1 d D U . . .
F12 F -0.0578(5) -0.5319(6) 1.1818(4) 0.259(4) Uani 1 1 d D U . . .
O1 O 0.4385(3) 0.3475(4) 1.0375(2) 0.133(2) Uani 1 1 d . . . . .
O2 O 0.4390(3) 0.3332(4) 0.9537(2) 0.137(2) Uani 1 1 d . . . . .
O3 O 0.3854(4) 0.2433(3) 1.0019(2) 0.128(2) Uani 1 1 d . . . . .
O4 O 0.4366(3) -0.0189(4) 1.1539(4) 0.180(4) Uani 1 1 d . . . . .
O5 O 0.5441(2) -0.0550(3) 1.14885(18) 0.0998(13) Uani 1 1 d . . . . .
O6 O 0.4674(3) -0.0940(5) 1.0938(2) 0.149(3) Uani 1 1 d . . . . .
O7 O 0.1988(4) -0.5198(5) 1.1256(3) 0.163(3) Uani 1 1 d . . . . .
O8 O 0.0915(3) -0.5172(3) 1.1002(2) 0.1242(18) Uani 1 1 d . . . . .
O9 O 0.1600(6) -0.6187(4) 1.0859(2) 0.205(5) Uani 1 1 d . . . . .
O10 O -0.1613(7) -0.4396(7) 1.2084(5) 0.244(5) Uani 1 1 d . U . . .
O11 O -0.0800(4) -0.3769(3) 1.1679(2) 0.131(2) Uani 1 1 d . U . . .
O12 O -0.1840(7) -0.4148(8) 1.1319(6) 0.263(5) Uani 1 1 d . U . . .
N1 N 0.3059(2) 0.2220(3) 0.78780(16) 0.0816(12) Uani 1 1 d . . . . .
N2 N 0.2003(2) 0.2075(2) 0.84183(13) 0.0657(9) Uani 1 1 d . . . . .
N3 N 0.22020(19) 0.1711(2) 0.93195(13) 0.0624(9) Uani 1 1 d . . . . .
N4 N 0.0820(2) -0.1804(2) 1.31451(12) 0.0620(9) Uani 1 1 d . . . . .
N5 N 0.0670(2) -0.2895(2) 1.37467(13) 0.0678(10) Uani 1 1 d . . . . .
N6 N -0.0580(2) -0.3224(3) 1.39513(15) 0.0823(13) Uani 1 1 d . . . . .
N7 N -0.0405(2) -0.3684(3) 1.30292(14) 0.0721(11) Uani 1 1 d . . . . .
N8 N 0.0664(2) -0.3284(2) 1.26404(13) 0.0677(10) Uani 1 1 d . . . . .
N9 N 0.3236(2) 0.0631(2) 0.91607(12) 0.0651(9) Uani 1 1 d . . . . .
N10 N 0.3452(2) 0.1966(3) 0.88102(14) 0.0719(10) Uani 1 1 d . . . . .
N11 N 0.2855(2) 0.0715(3) 0.80668(14) 0.0742(11) Uani 1 1 d . . . . .
N12 N 0.1945(2) 0.0273(2) 0.86510(12) 0.0649(9) Uani 1 1 d . . . . .
N13 N -0.0364(2) -0.2080(2) 1.25334(13) 0.0654(9) Uani 1 1 d . . . . .
N14 N -0.0548(2) -0.1909(3) 1.34382(14) 0.0742(11) Uani 1 1 d . . . . .
C1 C 0.2513(3) 0.2684(4) 0.77903(19) 0.0807(15) Uani 1 1 d . . . . .
H1A H 0.2482 0.2811 0.7457 0.097 Uiso 1 1 calc R U . . .
H1B H 0.2559 0.3146 0.7969 0.097 Uiso 1 1 calc R U . . .
C2 C 0.1922(3) 0.2291(3) 0.79286(17) 0.0733(13) Uani 1 1 d . . . . .
H2A H 0.1556 0.2621 0.7888 0.088 Uiso 1 1 calc R U . . .
H2B H 0.1852 0.1852 0.7732 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1713(3) 0.2438(3) 0.87202(17) 0.0688(11) Uani 1 1 d . . . . .
H3 H 0.1417 0.2801 0.8626 0.083 Uiso 1 1 calc R U . . .
C4 C 0.1837(2) 0.2296(3) 0.92173(17) 0.0668(11) Uani 1 1 d . . . . .
C5 C 0.1610(3) 0.2754(3) 0.95533(18) 0.0735(12) Uani 1 1 d . . . . .
H5 H 0.1351 0.3159 0.9470 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1765(3) 0.2616(3) 1.00123(18) 0.0711(12) Uani 1 1 d . . . . .
H6 H 0.1620 0.2932 1.0247 0.085 Uiso 1 1 calc R U . . .
C7 C 0.2135(2) 0.2011(3) 1.01292(15) 0.0614(10) Uani 1 1 d . . . . .
C8 C 0.2340(2) 0.1576(3) 0.97608(15) 0.0634(10) Uani 1 1 d . . . . .
H8 H 0.2592 0.1160 0.9834 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2290(2) 0.1824(3) 1.06073(15) 0.0629(10) Uani 1 1 d . . . . .
C10 C 0.2109(2) 0.2189(2) 1.09961(15) 0.0614(10) Uani 1 1 d . . . . .
H10 H 0.1877 0.2633 1.0985 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2301(2) 0.1843(3) 1.14162(15) 0.0617(10) Uani 1 1 d . . . . .
C12 C 0.2647(2) 0.1222(3) 1.13518(15) 0.0641(10) Uani 1 1 d . . . . .
C13 C 0.2943(3) 0.0715(3) 1.17050(17) 0.0729(12) Uani 1 1 d . . . . .
H13A H 0.3070 0.0996 1.1982 0.109 Uiso 1 1 calc R U . . .
H13B H 0.3311 0.0482 1.1575 0.109 Uiso 1 1 calc R U . . .
H13C H 0.2641 0.0337 1.1789 0.109 Uiso 1 1 calc R U . . .
C14 C 0.2083(2) 0.2133(3) 1.18649(14) 0.0601(10) Uani 1 1 d . . . . .
C15 C 0.2191(3) 0.2922(3) 1.20025(16) 0.0679(11) Uani 1 1 d . . . . .
H15A H 0.2085 0.3257 1.1742 0.082 Uiso 1 1 calc R U . . .
H15B H 0.2632 0.3004 1.2104 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1749(3) 0.3036(3) 1.24043(17) 0.0723(12) Uani 1 1 d . . . . .
H16A H 0.1352 0.3264 1.2294 0.087 Uiso 1 1 calc R U . . .
H16B H 0.1945 0.3353 1.2646 0.087 Uiso 1 1 calc R U . . .
C17 C 0.1633(3) 0.2262(3) 1.25935(16) 0.0679(12) Uani 1 1 d . . . . .
H17A H 0.1919 0.2153 1.2861 0.082 Uiso 1 1 calc R U . . .
H17B H 0.1196 0.2205 1.2689 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1769(2) 0.1766(2) 1.21848(14) 0.0582(9) Uani 1 1 d . . . . .
C19 C 0.1560(2) 0.1000(2) 1.21869(14) 0.0589(9) Uani 1 1 d . . . . .
C20 C 0.1243(2) 0.0636(3) 1.18377(15) 0.0636(10) Uani 1 1 d . . . . .
C21 C 0.1021(3) 0.0901(3) 1.13678(16) 0.0752(13) Uani 1 1 d . . . . .
H21A H 0.0969 0.1436 1.1375 0.113 Uiso 1 1 calc R U . . .
H21B H 0.0619 0.0670 1.1285 0.113 Uiso 1 1 calc R U . . .
H21C H 0.1330 0.0771 1.1138 0.113 Uiso 1 1 calc R U . . .
C22 C 0.1643(2) 0.0552(2) 1.25896(14) 0.0588(9) Uani 1 1 d . . . . .
H22 H 0.1857 0.0716 1.2864 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1390(2) -0.0130(3) 1.25466(15) 0.0598(9) Uani 1 1 d . . . . .
C24 C 0.1350(2) -0.0707(2) 1.28978(14) 0.0575(9) Uani 1 1 d . . . . .
C25 C 0.0902(2) -0.1257(3) 1.28448(15) 0.0648(11) Uani 1 1 d . . . . .
H25 H 0.0635 -0.1242 1.2576 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1721(2) -0.0728(3) 1.32984(16) 0.0643(10) Uani 1 1 d . . . . .
H26 H 0.2021 -0.0353 1.3360 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1654(2) -0.1298(3) 1.36101(16) 0.0649(11) Uani 1 1 d . . . . .
H27 H 0.1916 -0.1327 1.3881 0.078 Uiso 1 1 calc R U . . .
C28 C 0.1203(2) -0.1822(3) 1.35229(14) 0.0608(10) Uani 1 1 d . . . . .
C29 C 0.1111(2) -0.2453(3) 1.38330(15) 0.0649(11) Uani 1 1 d . . . . .
H29 H 0.1382 -0.2526 1.4096 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0545(3) -0.3503(3) 1.40695(18) 0.0773(14) Uani 1 1 d . . . . .
H30A H 0.0886 -0.3539 1.4308 0.093 Uiso 1 1 calc R U . . .
H30B H 0.0521 -0.3975 1.3899 0.093 Uiso 1 1 calc R U . . .
C31 C -0.0073(3) -0.3347(4) 1.42960(18) 0.0827(15) Uani 1 1 d . . . . .
H31A H -0.0182 -0.3767 1.4495 0.099 Uiso 1 1 calc R U . . .
H31B H -0.0027 -0.2907 1.4496 0.099 Uiso 1 1 calc R U . . .
C32 C -0.0875(3) -0.3885(4) 1.37775(19) 0.0872(16) Uani 1 1 d . . . . .
H32A H -0.1275 -0.3959 1.3934 0.105 Uiso 1 1 calc R U . . .
H32B H -0.0602 -0.4311 1.3851 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1001(3) -0.3850(4) 1.3247(2) 0.0841(15) Uani 1 1 d . . . . .
H33A H -0.1168 -0.4326 1.3133 0.101 Uiso 1 1 calc R U . . .
H33B H -0.1313 -0.3463 1.3172 0.101 Uiso 1 1 calc R U . . .
C34 C -0.0165(3) -0.4130(3) 1.27688(19) 0.0775(14) Uani 1 1 d . . . . .
H34 H -0.0352 -0.4598 1.2721 0.093 Uiso 1 1 calc R U . . .
C35 C 0.0420(3) -0.3937(3) 1.25280(19) 0.0747(13) Uani 1 1 d . . . . .
C36 C 0.0652(4) -0.4355(4) 1.2178(3) 0.101(2) Uani 1 1 d . . . . .
H36 H 0.0482 -0.4828 1.2117 0.121 Uiso 1 1 calc R U . . .
C37 C 0.1135(4) -0.4090(4) 1.1914(2) 0.096(2) Uani 1 1 d . . . . .
H37 H 0.1296 -0.4374 1.1669 0.116 Uiso 1 1 calc R U . . .
C38 C 0.1375(3) -0.3396(3) 1.20169(17) 0.0713(12) Uani 1 1 d . . . . .
C39 C 0.1135(2) -0.3034(3) 1.23961(15) 0.0624(10) Uani 1 1 d . . . . .
H39 H 0.1319 -0.2579 1.2486 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1846(2) -0.3047(3) 1.17344(16) 0.0675(11) Uani 1 1 d . . . . .
C41 C 0.2285(3) -0.3346(3) 1.14561(16) 0.0705(12) Uani 1 1 d . . . . .
H41 H 0.2331 -0.3859 1.1411 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2671(3) -0.2804(3) 1.12371(15) 0.0682(11) Uani 1 1 d . . . . .
C43 C 0.2500(3) -0.2103(3) 1.13477(15) 0.0687(11) Uani 1 1 d . . . . .
C44 C 0.2764(3) -0.1376(3) 1.12047(18) 0.0779(14) Uani 1 1 d . . . . .
H44A H 0.3212 -0.1429 1.1152 0.117 Uiso 1 1 calc R U . . .
H44B H 0.2702 -0.1014 1.1450 0.117 Uiso 1 1 calc R U . . .
H44C H 0.2550 -0.1210 1.0919 0.117 Uiso 1 1 calc R U . . .
C45 C 0.3227(3) -0.3025(3) 1.09784(18) 0.0828(16) Uani 1 1 d . . . . .
C46 C 0.3619(4) -0.3666(5) 1.1157(3) 0.127(3) Uani 1 1 d . U . . .
H46A H 0.3754 -0.3588 1.1484 0.153 Uiso 1 1 calc R U . . .
H46B H 0.3379 -0.4131 1.1133 0.153 Uiso 1 1 calc R U . . .
C47 C 0.4174(5) -0.3685(6) 1.0848(3) 0.149(3) Uani 1 1 d . U . . .
H47A H 0.4203 -0.4170 1.0695 0.179 Uiso 1 1 calc R U . . .
H47B H 0.4565 -0.3600 1.1033 0.179 Uiso 1 1 calc R U . . .
C48 C 0.4087(5) -0.3089(5) 1.0489(3) 0.139(3) Uani 1 1 d . U . . .
H48A H 0.4438 -0.2735 1.0506 0.167 Uiso 1 1 calc R U . . .
H48B H 0.4060 -0.3301 1.0173 0.167 Uiso 1 1 calc R U . . .
C49 C 0.3481(3) -0.2723(4) 1.06072(18) 0.0833(16) Uani 1 1 d . . . . .
C50 C 0.3223(3) -0.2142(3) 1.03052(16) 0.0746(13) Uani 1 1 d . . . . .
C51 C 0.2667(4) -0.2186(3) 1.0071(2) 0.0853(16) Uani 1 1 d . . . . .
C52 C 0.2212(5) -0.2821(4) 1.0073(3) 0.114(3) Uani 1 1 d . . . . .
H52A H 0.2438 -0.3276 1.0146 0.171 Uiso 1 1 calc R U . . .
H52B H 0.2004 -0.2866 0.9767 0.171 Uiso 1 1 calc R U . . .
H52C H 0.1897 -0.2734 1.0307 0.171 Uiso 1 1 calc R U . . .
C53 C 0.3556(3) -0.1484(3) 1.02078(15) 0.0726(13) Uani 1 1 d . . . . .
H53 H 0.3959 -0.1375 1.0338 0.087 Uiso 1 1 calc R U . . .
C54 C 0.3241(3) -0.1025(3) 0.99094(14) 0.0704(12) Uani 1 1 d . . . . .
C55 C 0.3423(3) -0.0313(3) 0.97329(14) 0.0678(12) Uani 1 1 d . . . . .
C56 C 0.3101(3) -0.0007(3) 0.93496(15) 0.0665(11) Uani 1 1 d . . . . .
H56 H 0.2761 -0.0278 0.9217 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3931(3) 0.0081(3) 0.99081(16) 0.0737(13) Uani 1 1 d . . . . .
H57 H 0.4169 -0.0098 1.0167 0.088 Uiso 1 1 calc R U . . .
C58 C 0.4088(3) 0.0744(3) 0.96996(17) 0.0751(13) Uani 1 1 d . . . . .
H58 H 0.4442 0.1015 0.9811 0.090 Uiso 1 1 calc R U . . .
C59 C 0.3731(2) 0.1004(3) 0.93319(15) 0.0680(11) Uani 1 1 d . . . . .
C60 C 0.3849(3) 0.1713(3) 0.91078(18) 0.0757(13) Uani 1 1 d . . . . .
H60 H 0.4220 0.1980 0.9184 0.091 Uiso 1 1 calc R U . . .
C61 C 0.3564(3) 0.2677(3) 0.8594(2) 0.0809(14) Uani 1 1 d . . . . .
H61A H 0.3959 0.2890 0.8722 0.097 Uiso 1 1 calc R U . . .
H61B H 0.3219 0.3018 0.8663 0.097 Uiso 1 1 calc R U . . .
C62 C 0.3606(3) 0.2580(4) 0.8070(2) 0.0894(17) Uani 1 1 d . . . . .
H62A H 0.3651 0.3067 0.7922 0.107 Uiso 1 1 calc R U . . .
H62B H 0.3981 0.2286 0.8001 0.107 Uiso 1 1 calc R U . . .
C63 C 0.3173(3) 0.1659(4) 0.75296(18) 0.0889(17) Uani 1 1 d . . . . .
H63A H 0.3512 0.1825 0.7328 0.107 Uiso 1 1 calc R U . . .
H63B H 0.2791 0.1590 0.7333 0.107 Uiso 1 1 calc R U . . .
C64 C 0.3357(3) 0.0932(4) 0.7756(2) 0.0886(17) Uani 1 1 d . . . . .
H64A H 0.3412 0.0552 0.7516 0.106 Uiso 1 1 calc R U . . .
H64B H 0.3757 0.0987 0.7934 0.106 Uiso 1 1 calc R U . . .
C65 C 0.2526(3) 0.0159(3) 0.79590(17) 0.0766(14) Uani 1 1 d . . . . .
H65 H 0.2597 -0.0088 0.7676 0.092 Uiso 1 1 calc R U . . .
C66 C 0.2041(3) -0.0112(3) 0.82594(15) 0.0735(13) Uani 1 1 d . . . . .
C67 C 0.1719(4) -0.0746(3) 0.81598(18) 0.095(2) Uani 1 1 d . . . . .
H67 H 0.1774 -0.0990 0.7873 0.114 Uiso 1 1 calc R U . . .
C68 C 0.1317(4) -0.1027(3) 0.84760(18) 0.097(2) Uani 1 1 d . . . . .
H68 H 0.1086 -0.1460 0.8405 0.116 Uiso 1 1 calc R U . . .
C69 C 0.1247(3) -0.0679(3) 0.89023(16) 0.0767(14) Uani 1 1 d . . . . .
C70 C 0.1553(3) -0.0009(3) 0.89597(14) 0.0645(11) Uani 1 1 d . . . . .
H70 H 0.1481 0.0264 0.9233 0.077 Uiso 1 1 calc R U . . .
C71 C 0.0905(3) -0.1042(3) 0.92708(16) 0.0776(15) Uani 1 1 d . . . . .
C72 C 0.0818(4) -0.1780(3) 0.92924(17) 0.0834(16) Uani 1 1 d . . . . .
H72 H 0.0934 -0.2103 0.9052 0.100 Uiso 1 1 calc R U . . .
C73 C 0.0536(3) -0.2030(3) 0.97090(17) 0.0788(15) Uani 1 1 d . . . . .
C74 C 0.0227(4) -0.1407(3) 0.99794(19) 0.0849(16) Uani 1 1 d . . . . .
C75 C -0.0479(3) -0.1366(3) 0.9866(2) 0.0904(18) Uani 1 1 d . . . . .
H75A H -0.0683 -0.1813 0.9976 0.136 Uiso 1 1 calc R U . . .
H75B H -0.0549 -0.1322 0.9530 0.136 Uiso 1 1 calc R U . . .
H75C H -0.0657 -0.0938 1.0020 0.136 Uiso 1 1 calc R U . . .
C76 C 0.0463(3) -0.2733(3) 0.98542(17) 0.0733(13) Uani 1 1 d . . . . .
C77 C 0.0587(4) -0.3445(3) 0.9619(2) 0.0902(18) Uani 1 1 d . . . . .
H77A H 0.1035 -0.3579 0.9648 0.108 Uiso 1 1 calc R U . . .
H77B H 0.0460 -0.3424 0.9287 0.108 Uiso 1 1 calc R U . . .
C78 C 0.0185(5) -0.3980(4) 0.9878(3) 0.116(3) Uani 1 1 d . . . . .
H78A H 0.0377 -0.4474 0.9879 0.139 Uiso 1 1 calc R U . . .
H78B H -0.0237 -0.4014 0.9728 0.139 Uiso 1 1 calc R U . . .
C79 C 0.0138(4) -0.3694(3) 1.0369(2) 0.0826(15) Uani 1 1 d . . . . .
H79A H 0.0469 -0.3907 1.0575 0.099 Uiso 1 1 calc R U . . .
H79B H -0.0276 -0.3806 1.0497 0.099 Uiso 1 1 calc R U . . .
C80 C 0.0228(3) -0.2872(3) 1.03092(17) 0.0718(12) Uani 1 1 d . . . . .
C81 C 0.0147(3) -0.2321(3) 1.06145(17) 0.0732(13) Uani 1 1 d . . . . .
C82 C 0.0358(3) -0.1541(3) 1.04917(18) 0.0790(11) Uani 1 1 d . U . . .
C83 C 0.1074(3) -0.1454(3) 1.0618(2) 0.0822(11) Uani 1 1 d . U . . .
H83A H 0.1316 -0.1782 1.0422 0.123 Uiso 1 1 calc R U . . .
H83B H 0.1151 -0.1582 1.0944 0.123 Uiso 1 1 calc R U . . .
H83C H 0.1202 -0.0945 1.0566 0.123 Uiso 1 1 calc R U . . .
C84 C -0.0056(3) -0.2365(3) 1.10793(16) 0.0697(12) Uani 1 1 d . . . . .
H84 H -0.0109 -0.2820 1.1234 0.084 Uiso 1 1 calc R U . . .
C85 C -0.0167(3) -0.1718(3) 1.12812(15) 0.0657(11) Uani 1 1 d . . . . .
C86 C -0.0348(2) -0.1590(3) 1.17604(16) 0.0665(11) Uani 1 1 d . . . . .
C87 C -0.0232(2) -0.2150(3) 1.20862(15) 0.0631(10) Uani 1 1 d . . . . .
H87 H -0.0052 -0.2596 1.1984 0.076 Uiso 1 1 calc R U . . .
C88 C -0.0602(3) -0.0943(3) 1.19162(17) 0.0723(12) Uani 1 1 d . . . . .
H88 H -0.0666 -0.0543 1.1709 0.087 Uiso 1 1 calc R U . . .
C89 C -0.0766(3) -0.0878(3) 1.23797(18) 0.0760(13) Uani 1 1 d . . . . .
H89 H -0.0963 -0.0446 1.2489 0.091 Uiso 1 1 calc R U . . .
C90 C -0.0635(3) -0.1458(3) 1.26740(16) 0.0704(12) Uani 1 1 d . . . . .
C91 C -0.0777(3) -0.1428(3) 1.31705(16) 0.0766(13) Uani 1 1 d . . . . .
H91 H -0.1038 -0.1052 1.3286 0.092 Uiso 1 1 calc R U . . .
C92 C -0.0701(3) -0.1890(4) 1.39337(16) 0.0800(14) Uani 1 1 d . . . . .
H92A H -0.0995 -0.1484 1.3992 0.096 Uiso 1 1 calc R U . . .
H92B H -0.0316 -0.1811 1.4127 0.096 Uiso 1 1 calc R U . . .
C93 C -0.0994(3) -0.2615(4) 1.40538(18) 0.0848(16) Uani 1 1 d . . . . .
H93A H -0.1089 -0.2622 1.4387 0.102 Uiso 1 1 calc R U . . .
H93B H -0.1393 -0.2674 1.3875 0.102 Uiso 1 1 calc R U . . .
C94 C 0.3394(5) 0.3571(7) 0.9919(3) 0.132(4) Uani 1 1 d . . . . .
C95 C 0.4619(4) -0.1470(7) 1.1733(3) 0.133(4) Uani 1 1 d . . . . .
C96 C 0.1777(8) -0.5023(8) 1.0415(4) 0.163(5) Uani 1 1 d . . . . .
C97 C -0.0994(8) -0.5057(7) 1.1488(5) 0.186(3) Uani 1 1 d D U . . .


_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
Zn1 N11 2.093(4) . ?
Zn1 N2 2.118(4) . ?
Zn1 N10 2.125(5) . ?
Zn1 N9 2.203(4) . ?
Zn1 N3 2.267(4) . ?
Zn1 N12 2.398(4) . ?
Zn2 N7 2.104(5) . ?
Zn2 N5 2.111(4) . ?
Zn2 N14 2.136(5) . ?
Zn2 N8 2.254(4) . ?
Zn2 N4 2.272(4) . ?
Zn2 N13 2.311(4) . ?
S1 C12 1.729(4) . ?
S1 C9 1.741(5) . ?
S2 C20 1.719(5) . ?
S2 C23 1.726(5) . ?
S3 C43 1.715(5) . ?
S3 C40 1.738(6) . ?
S4 C51 1.718(6) . ?
S4 C54 1.741(6) . ?
S5 C71 1.764(6) . ?
S5 C74 1.876(5) . ?
S6 C85 1.778(4) . ?
S6 C82 1.859(6) . ?
S7 O1 1.423(7) . ?
S7 O3 1.443(6) . ?
S7 O2 1.451(7) . ?
S7 C94 1.666(12) . ?
S8 O6 1.347(7) . ?
S8 O4 1.412(7) . ?
S8 O5 1.434(5) . ?
S8 C95 1.785(10) . ?
S9 O9 1.361(6) . ?
S9 O7 1.392(7) . ?
S9 O8 1.455(7) . ?
S9 C96 1.777(13) . ?
S10 O10 1.299(10) . ?
S10 O11 1.428(7) . ?
S10 C97 1.626(15) . ?
S10 O12 1.693(13) . ?
F1 C94 1.325(11) . ?
F2 C94 1.334(10) . ?
F3 C94 1.463(13) . ?
F4 C95 1.409(14) . ?
F5 C95 1.266(12) . ?
F6 C95 1.300(10) . ?
F7 C96 1.384(18) . ?
F8 C96 1.259(17) . ?
F9 C96 1.309(15) . ?
F10 C97 1.318(13) . ?
F11 C97 1.381(13) . ?
F12 C97 1.370(14) . ?
N1 C62 1.437(9) . ?
N1 C1 1.458(8) . ?
N1 C63 1.460(9) . ?
N2 C3 1.271(7) . ?
N2 C2 1.473(6) . ?
N3 C8 1.322(6) . ?
N3 C4 1.348(7) . ?
N4 C25 1.336(6) . ?
N4 C28 1.345(6) . ?
N5 C29 1.258(7) . ?
N5 C30 1.478(6) . ?
N6 C32 1.443(9) . ?
N6 C93 1.456(9) . ?
N6 C31 1.466(8) . ?
N7 C34 1.231(8) . ?
N7 C33 1.471(7) . ?
N8 C39 1.328(6) . ?
N8 C35 1.333(7) . ?
N9 C56 1.319(7) . ?
N9 C59 1.339(7) . ?
N10 C60 1.277(7) . ?
N10 C61 1.460(7) . ?
N11 C65 1.266(8) . ?
N11 C64 1.474(7) . ?
N12 C70 1.345(6) . ?
N12 C66 1.352(6) . ?
N13 C87 1.336(6) . ?
N13 C90 1.341(7) . ?
N14 C91 1.258(7) . ?
N14 C92 1.478(6) . ?
C1 C2 1.515(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.475(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(7) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(6) . ?
C7 C9 1.450(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(6) . ?
C10 C11 1.417(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(7) . ?
C11 C14 1.488(6) . ?
C12 C13 1.501(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.338(6) . ?
C14 C15 1.506(6) . ?
C15 C16 1.533(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.467(6) . ?
C19 C20 1.367(7) . ?
C19 C22 1.427(6) . ?
C20 C21 1.504(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.360(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.464(6) . ?
C24 C26 1.383(7) . ?
C24 C25 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.475(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.518(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.548(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.492(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(9) . ?
C36 C37 1.390(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(7) . ?
C38 C40 1.460(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(7) . ?
C41 C42 1.444(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.370(8) . ?
C42 C45 1.479(8) . ?
C43 C44 1.503(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C49 1.335(7) . ?
C45 C46 1.519(8) . ?
C46 C47 1.508(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.506(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.469(8) . ?
C50 C51 1.354(10) . ?
C50 C53 1.427(9) . ?
C51 C52 1.513(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.364(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.452(8) . ?
C55 C57 1.384(8) . ?
C55 C56 1.402(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.470(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.531(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.458(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(9) . ?
C67 C68 1.372(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(7) . ?
C69 C71 1.466(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.359(7) . ?
C72 C73 1.436(7) . ?
C72 H72 0.9500 . ?
C73 C76 1.358(7) . ?
C73 C74 1.537(9) . ?
C74 C82 1.517(7) . ?
C74 C75 1.539(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C80 1.443(7) . ?
C76 C77 1.491(8) . ?
C77 C78 1.512(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.518(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.522(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.351(8) . ?
C81 C84 1.425(7) . ?
C81 C82 1.535(7) . ?
C82 C83 1.572(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.339(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.467(7) . ?
C86 C88 1.378(8) . ?
C86 C87 1.405(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.399(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.380(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.476(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.507(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?

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
N11 Zn1 N2 101.27(16) . . ?
N11 Zn1 N10 105.45(19) . . ?
N2 Zn1 N10 100.93(17) . . ?
N11 Zn1 N9 97.99(16) . . ?
N2 Zn1 N9 160.51(14) . . ?
N10 Zn1 N9 76.52(17) . . ?
N11 Zn1 N3 163.90(18) . . ?
N2 Zn1 N3 76.15(15) . . ?
N10 Zn1 N3 90.62(16) . . ?
N9 Zn1 N3 84.52(14) . . ?
N11 Zn1 N12 74.68(17) . . ?
N2 Zn1 N12 95.69(15) . . ?
N10 Zn1 N12 162.95(16) . . ?
N9 Zn1 N12 86.53(15) . . ?
N3 Zn1 N12 89.66(14) . . ?
N7 Zn2 N5 106.18(17) . . ?
N7 Zn2 N14 109.29(19) . . ?
N5 Zn2 N14 100.50(17) . . ?
N7 Zn2 N8 75.73(17) . . ?
N5 Zn2 N8 97.06(16) . . ?
N14 Zn2 N8 159.33(15) . . ?
N7 Zn2 N4 161.42(17) . . ?
N5 Zn2 N4 74.82(15) . . ?
N14 Zn2 N4 88.44(17) . . ?
N8 Zn2 N4 85.71(15) . . ?
N7 Zn2 N13 94.88(16) . . ?
N5 Zn2 N13 158.85(17) . . ?
N14 Zn2 N13 73.75(16) . . ?
N8 Zn2 N13 85.96(15) . . ?
N4 Zn2 N13 84.58(14) . . ?
C12 S1 C9 92.8(2) . . ?
C20 S2 C23 92.6(2) . . ?
C43 S3 C40 92.8(2) . . ?
C51 S4 C54 92.3(3) . . ?
C71 S5 C74 92.4(3) . . ?
C85 S6 C82 90.9(2) . . ?
O1 S7 O3 115.6(4) . . ?
O1 S7 O2 115.8(4) . . ?
O3 S7 O2 116.2(4) . . ?
O1 S7 C94 105.7(5) . . ?
O3 S7 C94 95.7(5) . . ?
O2 S7 C94 104.4(5) . . ?
O6 S8 O4 114.5(6) . . ?
O6 S8 O5 116.0(4) . . ?
O4 S8 O5 115.0(4) . . ?
O6 S8 C95 104.8(6) . . ?
O4 S8 C95 99.8(6) . . ?
O5 S8 C95 104.0(4) . . ?
O9 S9 O7 111.8(6) . . ?
O9 S9 O8 117.1(7) . . ?
O7 S9 O8 114.1(4) . . ?
O9 S9 C96 105.6(6) . . ?
O7 S9 C96 102.2(8) . . ?
O8 S9 C96 104.1(6) . . ?
O10 S10 O11 124.4(8) . . ?
O10 S10 C97 117.9(7) . . ?
O11 S10 C97 106.1(6) . . ?
O10 S10 O12 99.1(10) . . ?
O11 S10 O12 107.6(6) . . ?
C97 S10 O12 97.2(8) . . ?
C62 N1 C1 116.2(6) . . ?
C62 N1 C63 115.7(5) . . ?
C1 N1 C63 115.8(5) . . ?
C3 N2 C2 118.3(5) . . ?
C3 N2 Zn1 116.4(3) . . ?
C2 N2 Zn1 124.8(3) . . ?
C8 N3 C4 117.9(4) . . ?
C8 N3 Zn1 130.0(3) . . ?
C4 N3 Zn1 110.4(3) . . ?
C25 N4 C28 117.2(4) . . ?
C25 N4 Zn2 130.7(3) . . ?
C28 N4 Zn2 111.9(3) . . ?
C29 N5 C30 120.2(4) . . ?
C29 N5 Zn2 118.4(3) . . ?
C30 N5 Zn2 121.2(4) . . ?
C32 N6 C93 116.3(5) . . ?
C32 N6 C31 114.5(5) . . ?
C93 N6 C31 114.9(5) . . ?
C34 N7 C33 120.6(5) . . ?
C34 N7 Zn2 117.5(4) . . ?
C33 N7 Zn2 121.8(4) . . ?
C39 N8 C35 118.3(4) . . ?
C39 N8 Zn2 129.5(3) . . ?
C35 N8 Zn2 111.4(4) . . ?
C56 N9 C59 118.3(4) . . ?
C56 N9 Zn1 128.2(4) . . ?
C59 N9 Zn1 112.4(3) . . ?
C60 N10 C61 119.6(5) . . ?
C60 N10 Zn1 115.3(4) . . ?
C61 N10 Zn1 125.1(4) . . ?
C65 N11 C64 118.3(5) . . ?
C65 N11 Zn1 118.8(4) . . ?
C64 N11 Zn1 123.0(4) . . ?
C70 N12 C66 118.0(4) . . ?
C70 N12 Zn1 133.4(3) . . ?
C66 N12 Zn1 108.1(3) . . ?
C87 N13 C90 118.6(4) . . ?
C87 N13 Zn2 128.2(4) . . ?
C90 N13 Zn2 110.1(3) . . ?
C91 N14 C92 119.0(5) . . ?
C91 N14 Zn2 118.4(4) . . ?
C92 N14 Zn2 122.5(4) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 107.8(4) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 119.9(5) . . ?
N2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N3 C4 C5 122.5(5) . . ?
N3 C4 C3 116.0(4) . . ?
C5 C4 C3 121.5(5) . . ?
C4 C5 C6 119.1(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 116.7(4) . . ?
C6 C7 C9 121.9(4) . . ?
C8 C7 C9 121.4(5) . . ?
N3 C8 C7 124.0(5) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C7 127.2(5) . . ?
C10 C9 S1 109.6(4) . . ?
C7 C9 S1 123.1(4) . . ?
C9 C10 C11 113.9(4) . . ?
C9 C10 H10 123.1 . . ?
C11 C10 H10 123.1 . . ?
C12 C11 C10 113.3(4) . . ?
C12 C11 C14 126.7(4) . . ?
C10 C11 C14 119.8(4) . . ?
C11 C12 C13 129.4(4) . . ?
C11 C12 S1 110.4(4) . . ?
C13 C12 S1 120.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C11 127.0(4) . . ?
C18 C14 C15 111.7(4) . . ?
C11 C14 C15 121.3(4) . . ?
C14 C15 C16 103.6(4) . . ?
C14 C15 H15A 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C15 C16 C17 104.8(4) . . ?
C15 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C18 C17 C16 103.4(4) . . ?
C18 C17 H17A 111.1 . . ?
C16 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.0 . . ?
C14 C18 C19 129.7(4) . . ?
C14 C18 C17 110.5(4) . . ?
C19 C18 C17 119.8(4) . . ?
C20 C19 C22 111.8(4) . . ?
C20 C19 C18 127.0(4) . . ?
C22 C19 C18 121.1(4) . . ?
C19 C20 C21 130.2(5) . . ?
C19 C20 S2 111.4(3) . . ?
C21 C20 S2 118.3(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 114.1(4) . . ?
C23 C22 H22 123.0 . . ?
C19 C22 H22 123.0 . . ?
C22 C23 C24 128.6(4) . . ?
C22 C23 S2 110.1(3) . . ?
C24 C23 S2 121.2(3) . . ?
C26 C24 C25 116.5(4) . . ?
C26 C24 C23 123.9(4) . . ?
C25 C24 C23 119.6(4) . . ?
N4 C25 C24 124.6(4) . . ?
N4 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C24 C26 C27 119.8(5) . . ?
C24 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
N4 C28 C27 122.5(4) . . ?
N4 C28 C29 115.0(4) . . ?
C27 C28 C29 122.4(4) . . ?
N5 C29 C28 119.4(4) . . ?
N5 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N5 C30 C31 107.9(5) . . ?
N5 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
N5 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N6 C31 C30 111.8(4) . . ?
N6 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N6 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N6 C32 C33 111.8(5) . . ?
N6 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N6 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N7 C33 C32 107.7(5) . . ?
N7 C33 H33A 110.2 . . ?
C32 C33 H33A 110.2 . . ?
N7 C33 H33B 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N7 C34 C35 120.1(5) . . ?
N7 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N8 C35 C36 121.9(5) . . ?
N8 C35 C34 115.1(5) . . ?
C36 C35 C34 122.6(5) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 118.2(6) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 117.1(5) . . ?
C39 C38 C40 120.8(5) . . ?
C37 C38 C40 122.1(5) . . ?
N8 C39 C38 124.0(5) . . ?
N8 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
C41 C40 C38 130.8(5) . . ?
C41 C40 S3 110.2(4) . . ?
C38 C40 S3 119.1(4) . . ?
C40 C41 C42 113.4(5) . . ?
C40 C41 H41 123.3 . . ?
C42 C41 H41 123.3 . . ?
C43 C42 C41 112.0(4) . . ?
C43 C42 C45 126.5(5) . . ?
C41 C42 C45 121.0(5) . . ?
C42 C43 C44 130.8(5) . . ?
C42 C43 S3 111.5(4) . . ?
C44 C43 S3 117.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C45 C42 130.4(5) . . ?
C49 C45 C46 110.8(5) . . ?
C42 C45 C46 118.8(5) . . ?
C47 C46 C45 104.7(5) . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46B 110.8 . . ?
C45 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C46 C47 C48 107.9(6) . . ?
C46 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
C49 C48 C47 104.6(5) . . ?
C49 C48 H48A 110.8 . . ?
C47 C48 H48A 110.8 . . ?
C49 C48 H48B 110.8 . . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.9 . . ?
C45 C49 C50 128.2(5) . . ?
C45 C49 C48 112.0(5) . . ?
C50 C49 C48 119.7(5) . . ?
C51 C50 C53 112.8(5) . . ?
C51 C50 C49 124.3(6) . . ?
C53 C50 C49 122.8(6) . . ?
C50 C51 C52 126.8(6) . . ?
C50 C51 S4 111.4(5) . . ?
C52 C51 S4 121.7(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C50 113.5(5) . . ?
C54 C53 H53 123.3 . . ?
C50 C53 H53 123.3 . . ?
C53 C54 C55 129.5(6) . . ?
C53 C54 S4 109.9(4) . . ?
C55 C54 S4 120.6(4) . . ?
C57 C55 C56 116.3(5) . . ?
C57 C55 C54 123.5(5) . . ?
C56 C55 C54 120.1(5) . . ?
N9 C56 C55 124.6(5) . . ?
N9 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C55 C57 C58 119.2(5) . . ?
C55 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 119.7(6) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
N9 C59 C58 121.7(5) . . ?
N9 C59 C60 115.4(5) . . ?
C58 C59 C60 122.9(5) . . ?
N10 C60 C59 119.6(5) . . ?
N10 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
N10 C61 C62 109.6(5) . . ?
N10 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
N10 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
N1 C62 C61 111.3(5) . . ?
N1 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
N1 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
N1 C63 C64 111.1(5) . . ?
N1 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
N1 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
N11 C64 C63 108.2(5) . . ?
N11 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
N11 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
N11 C65 C66 121.6(5) . . ?
N11 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
N12 C66 C67 121.6(5) . . ?
N12 C66 C65 116.8(5) . . ?
C67 C66 C65 121.5(5) . . ?
C66 C67 C68 119.7(5) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 116.1(5) . . ?
C70 C69 C71 123.5(5) . . ?
C68 C69 C71 120.3(5) . . ?
N12 C70 C69 123.8(4) . . ?
N12 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C72 C71 C69 123.5(5) . . ?
C72 C71 S5 113.5(4) . . ?
C69 C71 S5 122.9(4) . . ?
C71 C72 C73 114.5(5) . . ?
C71 C72 H72 122.8 . . ?
C73 C72 H72 122.8 . . ?
C76 C73 C72 127.8(6) . . ?
C76 C73 C74 119.0(5) . . ?
C72 C73 C74 112.9(5) . . ?
C82 C74 C73 107.9(5) . . ?
C82 C74 C75 111.5(6) . . ?
C73 C74 C75 111.2(5) . . ?
C82 C74 S5 113.4(4) . . ?
C73 C74 S5 102.7(4) . . ?
C75 C74 S5 109.8(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 C80 119.5(5) . . ?
C73 C76 C77 131.0(5) . . ?
C80 C76 C77 109.5(4) . . ?
C76 C77 C78 102.9(6) . . ?
C76 C77 H77A 111.2 . . ?
C78 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
C78 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
C77 C78 C79 107.2(6) . . ?
C77 C78 H78A 110.3 . . ?
C79 C78 H78A 110.3 . . ?
C77 C78 H78B 110.3 . . ?
C79 C78 H78B 110.3 . . ?
H78A C78 H78B 108.5 . . ?
C78 C79 C80 102.6(4) . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
C80 C79 H79B 111.2 . . ?
H79A C79 H79B 109.2 . . ?
C81 C80 C76 121.3(4) . . ?
C81 C80 C79 129.6(5) . . ?
C76 C80 C79 109.0(5) . . ?
C80 C81 C84 128.4(5) . . ?
C80 C81 C82 119.4(5) . . ?
C84 C81 C82 111.7(5) . . ?
C74 C82 C81 109.1(5) . . ?
C74 C82 C83 111.1(5) . . ?
C81 C82 C83 109.3(5) . . ?
C74 C82 S6 116.9(5) . . ?
C81 C82 S6 103.0(4) . . ?
C83 C82 S6 107.0(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C81 115.0(4) . . ?
C85 C84 H84 122.5 . . ?
C81 C84 H84 122.5 . . ?
C84 C85 C86 127.4(4) . . ?
C84 C85 S6 113.2(3) . . ?
C86 C85 S6 119.5(4) . . ?
C88 C86 C87 117.7(4) . . ?
C88 C86 C85 124.2(4) . . ?
C87 C86 C85 118.0(5) . . ?
N13 C87 C86 122.7(5) . . ?
N13 C87 H87 118.7 . . ?
C86 C87 H87 118.7 . . ?
C86 C88 C89 119.9(5) . . ?
C86 C88 H88 120.1 . . ?
C89 C88 H88 120.1 . . ?
C90 C89 C88 118.2(5) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
N13 C90 C89 122.8(5) . . ?
N13 C90 C91 115.5(4) . . ?
C89 C90 C91 121.7(5) . . ?
N14 C91 C90 118.8(5) . . ?
N14 C91 H91 120.6 . . ?
C90 C91 H91 120.6 . . ?
N14 C92 C93 108.0(5) . . ?
N14 C92 H92A 110.1 . . ?
C93 C92 H92A 110.1 . . ?
N14 C92 H92B 110.1 . . ?
C93 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
N6 C93 C92 111.1(5) . . ?
N6 C93 H93A 109.4 . . ?
C92 C93 H93A 109.4 . . ?
N6 C93 H93B 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
F1 C94 F2 107.6(8) . . ?
F1 C94 F3 99.4(9) . . ?
F2 C94 F3 100.5(9) . . ?
F1 C94 S7 117.8(8) . . ?
F2 C94 S7 118.6(8) . . ?
F3 C94 S7 109.8(7) . . ?
F5 C95 F6 112.0(8) . . ?
F5 C95 F4 103.4(9) . . ?
F6 C95 F4 104.0(11) . . ?
F5 C95 S8 113.5(10) . . ?
F6 C95 S8 114.9(6) . . ?
F4 C95 S8 107.7(6) . . ?
F8 C96 F9 107.8(16) . . ?
F8 C96 F7 109.0(13) . . ?
F9 C96 F7 104.9(11) . . ?
F8 C96 S9 115.4(11) . . ?
F9 C96 S9 111.8(9) . . ?
F7 C96 S9 107.5(12) . . ?
F10 C97 F12 114.1(14) . . ?
F10 C97 F11 103.0(11) . . ?
F12 C97 F11 105.3(11) . . ?
F10 C97 S10 116.5(11) . . ?
F12 C97 S10 103.4(10) . . ?
F11 C97 S10 114.4(12) . . ?

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
C62 N1 C1 C2 -139.0(5) . . . . ?
C63 N1 C1 C2 80.2(6) . . . . ?
C3 N2 C2 C1 105.0(6) . . . . ?
Zn1 N2 C2 C1 -66.5(6) . . . . ?
N1 C1 C2 N2 56.0(6) . . . . ?
C2 N2 C3 C4 -172.9(5) . . . . ?
Zn1 N2 C3 C4 -0.7(6) . . . . ?
C8 N3 C4 C5 0.5(8) . . . . ?
Zn1 N3 C4 C5 -166.0(4) . . . . ?
C8 N3 C4 C3 178.1(5) . . . . ?
Zn1 N3 C4 C3 11.6(5) . . . . ?
N2 C3 C4 N3 -8.1(7) . . . . ?
N2 C3 C4 C5 169.4(5) . . . . ?
N3 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C6 -176.9(5) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C5 C6 C7 C9 -177.4(5) . . . . ?
C4 N3 C8 C7 -0.9(7) . . . . ?
Zn1 N3 C8 C7 162.5(4) . . . . ?
C6 C7 C8 N3 0.1(8) . . . . ?
C9 C7 C8 N3 178.5(5) . . . . ?
C6 C7 C9 C10 -0.1(8) . . . . ?
C8 C7 C9 C10 -178.4(5) . . . . ?
C6 C7 C9 S1 177.1(4) . . . . ?
C8 C7 C9 S1 -1.2(7) . . . . ?
C12 S1 C9 C10 0.7(4) . . . . ?
C12 S1 C9 C7 -177.0(4) . . . . ?
C7 C9 C10 C11 176.0(5) . . . . ?
S1 C9 C10 C11 -1.5(5) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C9 C10 C11 C14 -173.6(4) . . . . ?
C10 C11 C12 C13 178.7(5) . . . . ?
C14 C11 C12 C13 -6.2(9) . . . . ?
C10 C11 C12 S1 -1.3(5) . . . . ?
C14 C11 C12 S1 173.8(4) . . . . ?
C9 S1 C12 C11 0.4(4) . . . . ?
C9 S1 C12 C13 -179.6(4) . . . . ?
C12 C11 C14 C18 -52.0(8) . . . . ?
C10 C11 C14 C18 122.9(6) . . . . ?
C12 C11 C14 C15 129.5(6) . . . . ?
C10 C11 C14 C15 -55.7(7) . . . . ?
C18 C14 C15 C16 -13.8(6) . . . . ?
C11 C14 C15 C16 165.0(5) . . . . ?
C14 C15 C16 C17 22.7(6) . . . . ?
C15 C16 C17 C18 -23.3(6) . . . . ?
C11 C14 C18 C19 0.3(9) . . . . ?
C15 C14 C18 C19 179.0(5) . . . . ?
C11 C14 C18 C17 -180.0(5) . . . . ?
C15 C14 C18 C17 -1.3(6) . . . . ?
C16 C17 C18 C14 15.8(6) . . . . ?
C16 C17 C18 C19 -164.4(5) . . . . ?
C14 C18 C19 C20 -48.8(8) . . . . ?
C17 C18 C19 C20 131.5(5) . . . . ?
C14 C18 C19 C22 135.0(5) . . . . ?
C17 C18 C19 C22 -44.7(7) . . . . ?
C22 C19 C20 C21 176.1(5) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C22 C19 C20 S2 -0.5(5) . . . . ?
C18 C19 C20 S2 -177.0(4) . . . . ?
C23 S2 C20 C19 1.2(4) . . . . ?
C23 S2 C20 C21 -175.9(4) . . . . ?
C20 C19 C22 C23 -0.7(6) . . . . ?
C18 C19 C22 C23 176.1(4) . . . . ?
C19 C22 C23 C24 -175.4(4) . . . . ?
C19 C22 C23 S2 1.5(5) . . . . ?
C20 S2 C23 C22 -1.5(4) . . . . ?
C20 S2 C23 C24 175.6(4) . . . . ?
C22 C23 C24 C26 -19.1(8) . . . . ?
S2 C23 C24 C26 164.3(4) . . . . ?
C22 C23 C24 C25 158.2(5) . . . . ?
S2 C23 C24 C25 -18.4(6) . . . . ?
C28 N4 C25 C24 -0.4(7) . . . . ?
Zn2 N4 C25 C24 174.4(3) . . . . ?
C26 C24 C25 N4 -1.9(7) . . . . ?
C23 C24 C25 N4 -179.3(4) . . . . ?
C25 C24 C26 C27 3.1(7) . . . . ?
C23 C24 C26 C27 -179.6(4) . . . . ?
C24 C26 C27 C28 -2.2(7) . . . . ?
C25 N4 C28 C27 1.4(7) . . . . ?
Zn2 N4 C28 C27 -174.3(4) . . . . ?
C25 N4 C28 C29 -177.6(4) . . . . ?
Zn2 N4 C28 C29 6.7(5) . . . . ?
C26 C27 C28 N4 -0.2(7) . . . . ?
C26 C27 C28 C29 178.8(4) . . . . ?
C30 N5 C29 C28 -176.0(5) . . . . ?
Zn2 N5 C29 C28 -0.6(6) . . . . ?
N4 C28 C29 N5 -4.5(7) . . . . ?
C27 C28 C29 N5 176.5(5) . . . . ?
C29 N5 C30 C31 111.1(6) . . . . ?
Zn2 N5 C30 C31 -64.2(6) . . . . ?
C32 N6 C31 C30 84.4(6) . . . . ?
C93 N6 C31 C30 -137.2(5) . . . . ?
N5 C30 C31 N6 54.5(7) . . . . ?
C93 N6 C32 C33 84.2(6) . . . . ?
C31 N6 C32 C33 -137.9(5) . . . . ?
C34 N7 C33 C32 115.9(6) . . . . ?
Zn2 N7 C33 C32 -62.4(6) . . . . ?
N6 C32 C33 N7 54.6(8) . . . . ?
C33 N7 C34 C35 176.4(5) . . . . ?
Zn2 N7 C34 C35 -5.2(7) . . . . ?
C39 N8 C35 C36 1.5(9) . . . . ?
Zn2 N8 C35 C36 172.2(6) . . . . ?
C39 N8 C35 C34 -171.2(5) . . . . ?
Zn2 N8 C35 C34 -0.6(6) . . . . ?
N7 C34 C35 N8 3.8(8) . . . . ?
N7 C34 C35 C36 -168.9(7) . . . . ?
N8 C35 C36 C37 -3.1(12) . . . . ?
C34 C35 C36 C37 169.1(7) . . . . ?
C35 C36 C37 C38 0.5(13) . . . . ?
C36 C37 C38 C39 3.4(11) . . . . ?
C36 C37 C38 C40 -174.8(7) . . . . ?
C35 N8 C39 C38 2.7(8) . . . . ?
Zn2 N8 C39 C38 -166.0(4) . . . . ?
C37 C38 C39 N8 -5.2(9) . . . . ?
C40 C38 C39 N8 173.1(5) . . . . ?
C39 C38 C40 C41 156.1(6) . . . . ?
C37 C38 C40 C41 -25.8(10) . . . . ?
C39 C38 C40 S3 -24.1(7) . . . . ?
C37 C38 C40 S3 154.0(6) . . . . ?
C43 S3 C40 C41 0.2(4) . . . . ?
C43 S3 C40 C38 -179.7(4) . . . . ?
C38 C40 C41 C42 -179.4(5) . . . . ?
S3 C40 C41 C42 0.8(6) . . . . ?
C40 C41 C42 C43 -1.7(7) . . . . ?
C40 C41 C42 C45 171.1(5) . . . . ?
C41 C42 C43 C44 179.8(5) . . . . ?
C45 C42 C43 C44 7.4(10) . . . . ?
C41 C42 C43 S3 1.8(6) . . . . ?
C45 C42 C43 S3 -170.6(5) . . . . ?
C40 S3 C43 C42 -1.1(4) . . . . ?
C40 S3 C43 C44 -179.4(4) . . . . ?
C43 C42 C45 C49 -40.7(11) . . . . ?
C41 C42 C45 C49 147.6(8) . . . . ?
C43 C42 C45 C46 135.3(8) . . . . ?
C41 C42 C45 C46 -36.4(10) . . . . ?
C49 C45 C46 C47 2.8(12) . . . . ?
C42 C45 C46 C47 -174.0(8) . . . . ?
C45 C46 C47 C48 -2.4(14) . . . . ?
C46 C47 C48 C49 1.3(14) . . . . ?
C42 C45 C49 C50 -10.1(13) . . . . ?
C46 C45 C49 C50 173.6(8) . . . . ?
C42 C45 C49 C48 174.2(8) . . . . ?
C46 C45 C49 C48 -2.0(11) . . . . ?
C47 C48 C49 C45 0.4(12) . . . . ?
C47 C48 C49 C50 -175.6(8) . . . . ?
C45 C49 C50 C51 -57.9(10) . . . . ?
C48 C49 C50 C51 117.4(9) . . . . ?
C45 C49 C50 C53 125.9(8) . . . . ?
C48 C49 C50 C53 -58.8(10) . . . . ?
C53 C50 C51 C52 176.7(7) . . . . ?
C49 C50 C51 C52 0.1(10) . . . . ?
C53 C50 C51 S4 -1.5(6) . . . . ?
C49 C50 C51 S4 -178.1(4) . . . . ?
C54 S4 C51 C50 0.8(5) . . . . ?
C54 S4 C51 C52 -177.5(6) . . . . ?
C51 C50 C53 C54 1.7(6) . . . . ?
C49 C50 C53 C54 178.3(4) . . . . ?
C50 C53 C54 C55 179.6(4) . . . . ?
C50 C53 C54 S4 -1.0(5) . . . . ?
C51 S4 C54 C53 0.1(4) . . . . ?
C51 S4 C54 C55 179.6(4) . . . . ?
C53 C54 C55 C57 -11.3(8) . . . . ?
S4 C54 C55 C57 169.3(4) . . . . ?
C53 C54 C55 C56 165.2(5) . . . . ?
S4 C54 C55 C56 -14.2(6) . . . . ?
C59 N9 C56 C55 2.8(7) . . . . ?
Zn1 N9 C56 C55 -164.7(3) . . . . ?
C57 C55 C56 N9 -2.4(7) . . . . ?
C54 C55 C56 N9 -179.1(4) . . . . ?
C56 C55 C57 C58 0.1(7) . . . . ?
C54 C55 C57 C58 176.7(5) . . . . ?
C55 C57 C58 C59 1.5(8) . . . . ?
C56 N9 C59 C58 -1.0(7) . . . . ?
Zn1 N9 C59 C58 168.5(4) . . . . ?
C56 N9 C59 C60 -179.4(4) . . . . ?
Zn1 N9 C59 C60 -9.9(5) . . . . ?
C57 C58 C59 N9 -1.1(8) . . . . ?
C57 C58 C59 C60 177.1(5) . . . . ?
C61 N10 C60 C59 178.8(5) . . . . ?
Zn1 N10 C60 C59 -1.0(6) . . . . ?
N9 C59 C60 N10 7.7(7) . . . . ?
C58 C59 C60 N10 -170.6(5) . . . . ?
C60 N10 C61 C62 119.3(6) . . . . ?
Zn1 N10 C61 C62 -60.9(6) . . . . ?
C1 N1 C62 C61 81.4(6) . . . . ?
C63 N1 C62 C61 -137.8(6) . . . . ?
N10 C61 C62 N1 54.9(7) . . . . ?
C62 N1 C63 C64 81.8(6) . . . . ?
C1 N1 C63 C64 -137.3(5) . . . . ?
C65 N11 C64 C63 111.6(6) . . . . ?
Zn1 N11 C64 C63 -67.8(6) . . . . ?
N1 C63 C64 N11 56.9(7) . . . . ?
C64 N11 C65 C66 177.0(5) . . . . ?
Zn1 N11 C65 C66 -3.6(7) . . . . ?
C70 N12 C66 C67 4.5(8) . . . . ?
Zn1 N12 C66 C67 177.2(5) . . . . ?
C70 N12 C66 C65 -172.5(5) . . . . ?
Zn1 N12 C66 C65 0.2(6) . . . . ?
N11 C65 C66 N12 2.1(8) . . . . ?
N11 C65 C66 C67 -174.9(6) . . . . ?
N12 C66 C67 C68 -4.2(11) . . . . ?
C65 C66 C67 C68 172.7(7) . . . . ?
C66 C67 C68 C69 -1.5(12) . . . . ?
C67 C68 C69 C70 6.3(11) . . . . ?
C67 C68 C69 C71 -169.4(7) . . . . ?
C66 N12 C70 C69 0.9(8) . . . . ?
Zn1 N12 C70 C69 -169.6(4) . . . . ?
C68 C69 C70 N12 -6.2(9) . . . . ?
C71 C69 C70 N12 169.4(6) . . . . ?
C70 C69 C71 C72 -153.4(7) . . . . ?
C68 C69 C71 C72 22.0(11) . . . . ?
C70 C69 C71 S5 21.2(9) . . . . ?
C68 C69 C71 S5 -163.5(6) . . . . ?
C74 S5 C71 C72 -9.3(6) . . . . ?
C74 S5 C71 C69 175.6(6) . . . . ?
C69 C71 C72 C73 173.0(6) . . . . ?
S5 C71 C72 C73 -2.0(8) . . . . ?
C71 C72 C73 C76 -171.0(7) . . . . ?
C71 C72 C73 C74 16.0(9) . . . . ?
C76 C73 C74 C82 45.6(8) . . . . ?
C72 C73 C74 C82 -140.7(6) . . . . ?
C76 C73 C74 C75 -76.9(7) . . . . ?
C72 C73 C74 C75 96.7(6) . . . . ?
C76 C73 C74 S5 165.7(5) . . . . ?
C72 C73 C74 S5 -20.7(7) . . . . ?
C71 S5 C74 C82 132.5(5) . . . . ?
C71 S5 C74 C73 16.3(5) . . . . ?
C71 S5 C74 C75 -102.1(5) . . . . ?
C72 C73 C76 C80 173.2(7) . . . . ?
C74 C73 C76 C80 -14.2(9) . . . . ?
C72 C73 C76 C77 -6.8(13) . . . . ?
C74 C73 C76 C77 165.8(7) . . . . ?
C73 C76 C77 C78 -158.8(8) . . . . ?
C80 C76 C77 C78 21.2(8) . . . . ?
C76 C77 C78 C79 -29.8(9) . . . . ?
C77 C78 C79 C80 26.8(9) . . . . ?
C73 C76 C80 C81 -7.7(10) . . . . ?
C77 C76 C80 C81 172.4(6) . . . . ?
C73 C76 C80 C79 175.1(6) . . . . ?
C77 C76 C80 C79 -4.8(8) . . . . ?
C78 C79 C80 C81 169.6(8) . . . . ?
C78 C79 C80 C76 -13.5(8) . . . . ?
C76 C80 C81 C84 -177.4(6) . . . . ?
C79 C80 C81 C84 -0.8(12) . . . . ?
C76 C80 C81 C82 -5.2(9) . . . . ?
C79 C80 C81 C82 171.4(6) . . . . ?
C73 C74 C82 C81 -53.7(7) . . . . ?
C75 C74 C82 C81 68.7(7) . . . . ?
S5 C74 C82 C81 -166.8(5) . . . . ?
C73 C74 C82 C83 66.9(6) . . . . ?
C75 C74 C82 C83 -170.8(5) . . . . ?
S5 C74 C82 C83 -46.2(7) . . . . ?
C73 C74 C82 S6 -170.0(4) . . . . ?
C75 C74 C82 S6 -47.7(6) . . . . ?
S5 C74 C82 S6 76.9(6) . . . . ?
C80 C81 C82 C74 37.3(8) . . . . ?
C84 C81 C82 C74 -149.2(6) . . . . ?
C80 C81 C82 C83 -84.3(7) . . . . ?
C84 C81 C82 C83 89.1(6) . . . . ?
C80 C81 C82 S6 162.2(5) . . . . ?
C84 C81 C82 S6 -24.3(6) . . . . ?
C85 S6 C82 C74 141.2(5) . . . . ?
C85 S6 C82 C81 21.6(4) . . . . ?
C85 S6 C82 C83 -93.6(4) . . . . ?
C80 C81 C84 C85 -172.2(6) . . . . ?
C82 C81 C84 C85 15.1(8) . . . . ?
C81 C84 C85 C86 -176.6(5) . . . . ?
C81 C84 C85 S6 3.2(7) . . . . ?
C82 S6 C85 C84 -15.7(5) . . . . ?
C82 S6 C85 C86 164.2(4) . . . . ?
C84 C85 C86 C88 -163.3(6) . . . . ?
S6 C85 C86 C88 16.9(7) . . . . ?
C84 C85 C86 C87 19.4(8) . . . . ?
S6 C85 C86 C87 -160.4(4) . . . . ?
C90 N13 C87 C86 2.0(7) . . . . ?
Zn2 N13 C87 C86 -156.0(4) . . . . ?
C88 C86 C87 N13 0.8(8) . . . . ?
C85 C86 C87 N13 178.2(5) . . . . ?
C87 C86 C88 C89 -3.5(8) . . . . ?
C85 C86 C88 C89 179.3(5) . . . . ?
C86 C88 C89 C90 3.4(9) . . . . ?
C87 N13 C90 C89 -2.0(8) . . . . ?
Zn2 N13 C90 C89 159.7(5) . . . . ?
C87 N13 C90 C91 178.9(5) . . . . ?
Zn2 N13 C90 C91 -19.4(6) . . . . ?
C88 C89 C90 N13 -0.6(9) . . . . ?
C88 C89 C90 C91 178.4(5) . . . . ?
C92 N14 C91 C90 -178.6(5) . . . . ?
Zn2 N14 C91 C90 3.8(7) . . . . ?
N13 C90 C91 N14 12.0(8) . . . . ?
C89 C90 C91 N14 -167.2(6) . . . . ?
C91 N14 C92 C93 122.3(6) . . . . ?
Zn2 N14 C92 C93 -60.2(6) . . . . ?
C32 N6 C93 C92 -143.6(5) . . . . ?
C31 N6 C93 C92 78.7(6) . . . . ?
N14 C92 C93 N6 57.3(6) . . . . ?
O1 S7 C94 F1 171.3(8) . . . . ?
O3 S7 C94 F1 -70.1(9) . . . . ?
O2 S7 C94 F1 48.7(10) . . . . ?
O1 S7 C94 F2 -56.1(10) . . . . ?
O3 S7 C94 F2 62.5(9) . . . . ?
O2 S7 C94 F2 -178.7(8) . . . . ?
O1 S7 C94 F3 58.6(7) . . . . ?
O3 S7 C94 F3 177.2(6) . . . . ?
O2 S7 C94 F3 -64.0(7) . . . . ?
O6 S8 C95 F5 169.9(9) . . . . ?
O4 S8 C95 F5 -71.3(10) . . . . ?
O5 S8 C95 F5 47.7(10) . . . . ?
O6 S8 C95 F6 -59.4(11) . . . . ?
O4 S8 C95 F6 59.3(11) . . . . ?
O5 S8 C95 F6 178.3(9) . . . . ?
O6 S8 C95 F4 56.0(8) . . . . ?
O4 S8 C95 F4 174.7(8) . . . . ?
O5 S8 C95 F4 -66.3(8) . . . . ?
O9 S9 C96 F8 -65.4(17) . . . . ?
O7 S9 C96 F8 51.7(15) . . . . ?
O8 S9 C96 F8 170.7(14) . . . . ?
O9 S9 C96 F9 171.0(12) . . . . ?
O7 S9 C96 F9 -71.9(13) . . . . ?
O8 S9 C96 F9 47.1(13) . . . . ?
O9 S9 C96 F7 56.4(12) . . . . ?
O7 S9 C96 F7 173.5(9) . . . . ?
O8 S9 C96 F7 -67.5(10) . . . . ?
O10 S10 C97 F10 166.9(13) . . . . ?
O11 S10 C97 F10 -48.2(13) . . . . ?
O12 S10 C97 F10 62.5(13) . . . . ?
O10 S10 C97 F12 -67.2(13) . . . . ?
O11 S10 C97 F12 77.7(9) . . . . ?
O12 S10 C97 F12 -171.6(10) . . . . ?
O10 S10 C97 F11 46.7(15) . . . . ?
O11 S10 C97 F11 -168.4(9) . . . . ?
O12 S10 C97 F11 -57.7(12) . . . . ?

_refine_diff_density_max         1.183
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.105



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A2L3-R
_database_code_depnum_ccdc_archive 'CCDC 1922928'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            A2L3-R
_chemical_name_systematic        ?
_chemical_formula_moiety         'C93 H102 N14 S6'
_chemical_formula_sum            'C93 H102 N14 S6'
_chemical_formula_weight         1608.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.0570(9)
_cell_length_b                   15.0503(3)
_cell_length_c                   34.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.522(6)
_cell_angle_gamma                90
_cell_volume                     10876.7(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23423
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      63.0130
_cell_measurement_theta_min      2.5510
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91583
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            83143
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        61.168
_diffrn_reflns_theta_max         61.168
_diffrn_reflns_theta_min         2.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  -6.00   0.50    7.00    --   -0.78 -57.00  90.00  128
  2  ω    -16.00  25.00   0.50    7.00    --   -0.78 -99.00   0.00   82
  3  ω     23.00 128.00   0.50   19.00    --   79.84-140.00  42.00  210
  4  ω   -108.00 -62.00   0.50   19.00    --  -81.40-140.00  42.00   92
  5  ω   -120.00 -87.00   0.50   19.00    --  -81.40 -99.00 -60.00   66
  6  ω   -111.00 -80.00   0.50   19.00    --  -81.40-130.00-144.00   62
  7  ω   -154.00 -84.00   0.50   19.00    --  -81.40 -99.00-120.00  140
  8  ω   -154.00 -71.00   0.50   19.00    --  -81.40-125.00 -90.00  166
  9  ω      2.00  66.00   0.50    7.00    --   -0.78  38.00-180.00  128
 10  ω     72.00 152.00   0.50   19.00    --   79.84 130.00 -72.00  160
 11  ω     66.00 133.00   0.50   19.00    --   79.84 140.00 100.00  134
 12  ω      7.00  83.00   0.50   19.00    --   79.84 -57.00-180.00  152
 13  ω     60.00  85.00   0.50   19.00    --   79.84 -57.00-150.00   50
 14  ω     18.00 120.00   0.50   19.00    --   79.84-130.00-144.00  204
 15  ω      6.00  95.00   0.50   19.00    --   79.84 -38.00-180.00  178
 16  ω    -97.00 -72.00   0.50   19.00    --  -81.40 140.00 100.00   50
 17  ω   -121.00 -14.00   0.50   19.00    --  -81.40 130.00 -72.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0424767000
_diffrn_orient_matrix_UB_12      0.0132549000
_diffrn_orient_matrix_UB_13      0.0648752000
_diffrn_orient_matrix_UB_21      -0.0133605000
_diffrn_orient_matrix_UB_22      -0.0015526000
_diffrn_orient_matrix_UB_23      0.0562263000
_diffrn_orient_matrix_UB_31      0.0057391000
_diffrn_orient_matrix_UB_32      -0.1015026000
_diffrn_orient_matrix_UB_33      0.0076387000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10359
_reflns_number_total             16130
_reflns_odcompleteness_completeness 96.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.501
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         16130
_refine_ls_number_restraints     1097
_refine_ls_R_factor_all          0.2304
_refine_ls_R_factor_gt           0.2016
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4995
_refine_ls_wR_factor_ref         0.5148
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -9(10)
 10(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N10-C61
 1.45 with sigma of 0.01
 N10-C60
 1.4 with sigma of 0.01
 C33-C32 = C40-C38 = C45-C42
 1.45 with sigma of 0.01
 N6-C62 = N6-C93
 1.45 with sigma of 0.01
 C62-C61
 1.48 with sigma of 0.01
 C93-C62
 2.3 with sigma of 0.02
 H62A-H93B
 2.11 with sigma of 0.01
 H53_$1-H8
 2.11 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
6.a Riding coordinates:
 N5(H5), N7(H7), N11(H11), N14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
  C33(H33A,H33B), C34(H34A,H34B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C65(H65A,H65B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B),
  C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C58(H58), C59(H59), C56(H56), N10(H10), C5(H5A), C7(H7A), C8(H8),
 C10(H10A), C22(H22), C25(H25), C27(H27), C28(H28), C37(H37), C36(H36),
 C41(H41), C53(H53), C67(H67), C69(H69), C70(H70), C72(H72), C84(H84), C90(H90),
  C89(H89), C87(H87), C39(H39)
6.d Fitted hexagon refined as free rotating group:
 N9(C57,C58,C59,C55,C56), C4(N3,C5,C6,C7,C8), C86(C90,C89,C88,N13,C87)
6.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C44(H44A,H44B,H44C), C52(H52A,H52B,
 H52C), C75(H75A,H75B,H75C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S1 S 0.5754(2) -0.0016(3) 0.16049(13) 0.1178(13) Uani 1 1 d . U . . .
S2 S 0.3353(2) -0.1511(3) 0.11660(14) 0.1192(13) Uani 1 1 d . U . . .
S3 S 0.6295(2) -0.2794(3) 0.16135(14) 0.1219(14) Uani 1 1 d . U . . .
S4 S 0.4515(2) -0.4286(3) 0.05206(12) 0.1035(11) Uani 1 1 d . U . . .
S5 S 0.64144(15) 0.02633(18) 0.04597(10) 0.0803(9) Uani 1 1 d . U . . .
S6 S 0.41511(16) -0.2048(2) 0.01765(9) 0.0792(8) Uani 1 1 d . U . . .
N1 N 0.9686(6) -0.0245(9) 0.2709(4) 0.114(3) Uani 1 1 d . U . . .
N2 N 0.8392(6) -0.0318(10) 0.2994(4) 0.118(3) Uani 1 1 d . U . . .
H2 H 0.8397 0.0090 0.2818 0.142 Uiso 1 1 calc R . . . .
N4 N 0.1976(7) -0.1546(9) 0.0165(4) 0.120(3) Uani 1 1 d . U . . .
N5 N 0.0988(7) -0.1658(10) -0.0358(4) 0.130(3) Uani 1 1 d . U . . .
H5 H 0.0717 -0.1488 -0.0175 0.156 Uiso 1 1 d R . . . .
N6 N 0.0458(7) -0.3455(10) -0.0574(5) 0.148(3) Uani 1 1 d D U . . .
N7 N 0.9446(8) -0.1826(10) 0.2272(5) 0.141(4) Uani 1 1 d . U . . .
H7 H 0.9332 -0.2168 0.2471 0.169 Uiso 1 1 d R . . . .
N9 N 0.2424(5) -0.3910(9) 0.0271(3) 0.140(3) Uani 1 1 d . U . . .
C57 C 0.1977(4) -0.3924(10) 0.0566(4) 0.154(4) Uani 1 1 d G U . . .
C58 C 0.2161(5) -0.4130(11) 0.0946(3) 0.156(4) Uani 1 1 d G U . . .
H58 H 0.1862 -0.4140 0.1143 0.187 Uiso 1 1 calc R . . . .
C59 C 0.2793(6) -0.4322(10) 0.1030(3) 0.148(4) Uani 1 1 d G U . . .
H59 H 0.2917 -0.4460 0.1284 0.178 Uiso 1 1 calc R . . . .
C55 C 0.3241(4) -0.4308(9) 0.0735(3) 0.118(3) Uani 1 1 d G U . . .
C56 C 0.3057(5) -0.4102(8) 0.0356(3) 0.124(3) Uani 1 1 d G U . . .
H56 H 0.3356 -0.4092 0.0158 0.149 Uiso 1 1 calc R . . . .
N10 N 0.1040(6) -0.3710(12) 0.0170(5) 0.159(4) Uani 1 1 d D U . . .
H10 H 0.1259 -0.3872 -0.0028 0.191 Uiso 1 1 calc R . . . .
N11 N 0.8974(5) 0.0620(8) 0.2079(3) 0.099(3) Uani 1 1 d . U . . .
H11 H 0.8852 0.0120 0.2173 0.119 Uiso 1 1 d R . . . .
N12 N 0.8233(6) -0.0100(8) 0.1479(4) 0.100(3) Uani 1 1 d . U . . .
N14 N 0.1594(7) -0.3752(11) -0.0963(4) 0.134(3) Uani 1 1 d . U . . .
H14 H 0.1728 -0.4296 -0.0902 0.161 Uiso 1 1 d R . . . .
C1 C 0.9530(8) 0.0013(13) 0.3090(5) 0.124(3) Uani 1 1 d . U . . .
H1A H 0.9435 0.0643 0.3094 0.148 Uiso 1 1 calc R . . . .
H1B H 0.9891 -0.0091 0.3262 0.148 Uiso 1 1 calc R . . . .
C2 C 0.8936(8) -0.0530(12) 0.3241(5) 0.120(3) Uani 1 1 d . U . . .
H2A H 0.9023 -0.1162 0.3231 0.144 Uiso 1 1 calc R . . . .
H2B H 0.8847 -0.0370 0.3509 0.144 Uiso 1 1 calc R . . . .
C3 C 0.7868(7) -0.0838(12) 0.3070(5) 0.113(3) Uani 1 1 d . U . . .
H3A H 0.7735 -0.0740 0.3337 0.136 Uiso 1 1 calc R . . . .
H3B H 0.7982 -0.1460 0.3045 0.136 Uiso 1 1 calc R . . . .
C4 C 0.7329(3) -0.0636(7) 0.2801(2) 0.104(3) Uani 1 1 d . U . . .
N3 N 0.7364(3) -0.0667(6) 0.2397(2) 0.109(3) Uani 1 1 d G U . . .
C5 C 0.6830(4) -0.0476(6) 0.21712(18) 0.099(3) Uani 1 1 d G U . . .
H5A H 0.6853 -0.0497 0.1901 0.118 Uiso 1 1 calc R . . . .
C6 C 0.6261(3) -0.0253(7) 0.2349(2) 0.094(3) Uani 1 1 d G U . . .
C7 C 0.6226(3) -0.0222(6) 0.2753(2) 0.097(3) Uani 1 1 d G U . . .
H7A H 0.5846 -0.0073 0.2872 0.117 Uiso 1 1 calc R . . . .
C8 C 0.6760(4) -0.0413(7) 0.29792(18) 0.096(3) Uani 1 1 d G U . . .
H8 H 0.6737 -0.0392 0.3249 0.116 Uiso 1 1 calc DR . . . .
C9 C 0.5707(7) 0.0014(10) 0.2106(4) 0.099(3) Uani 1 1 d . U . . .
C10 C 0.5160(6) 0.0351(10) 0.2233(4) 0.099(3) Uani 1 1 d . U . . .
H10A H 0.5074 0.0432 0.2496 0.118 Uiso 1 1 calc R . . . .
C11 C 0.4722(7) 0.0572(11) 0.1933(5) 0.102(3) Uani 1 1 d . U . . .
C12 C 0.4974(7) 0.0414(12) 0.1555(5) 0.108(3) Uani 1 1 d . U . . .
C13 C 0.4751(7) 0.0613(12) 0.1180(5) 0.114(4) Uani 1 1 d . U . . .
H13A H 0.5098 0.0590 0.1000 0.172 Uiso 1 1 calc GR . . . .
H13B H 0.4569 0.1198 0.1178 0.172 Uiso 1 1 calc GR . . . .
H13C H 0.4434 0.0187 0.1104 0.172 Uiso 1 1 calc GR . . . .
C14 C 0.4083(7) 0.0974(11) 0.1995(5) 0.105(3) Uani 1 1 d . U . . .
C15 C 0.3977(7) 0.1626(12) 0.2303(5) 0.115(3) Uani 1 1 d . U . . .
H15A H 0.4297 0.2090 0.2296 0.138 Uiso 1 1 calc R . . . .
H15B H 0.3989 0.1346 0.2557 0.138 Uiso 1 1 calc R . . . .
C16 C 0.3342(8) 0.1991(12) 0.2218(5) 0.121(3) Uani 1 1 d . U . . .
H16A H 0.3366 0.2512 0.2052 0.145 Uiso 1 1 calc R . . . .
H16B H 0.3119 0.2142 0.2454 0.145 Uiso 1 1 calc R . . . .
C17 C 0.3009(8) 0.1161(13) 0.1993(5) 0.121(3) Uani 1 1 d . U . . .
H17A H 0.2790 0.0777 0.2175 0.146 Uiso 1 1 calc R . . . .
H17B H 0.2710 0.1366 0.1796 0.146 Uiso 1 1 calc R . . . .
C18 C 0.3537(7) 0.0713(12) 0.1820(5) 0.111(3) Uani 1 1 d . U . . .
C19 C 0.3417(7) 0.0013(12) 0.1530(5) 0.108(3) Uani 1 1 d . U . . .
C20 C 0.3592(8) -0.0863(12) 0.1572(5) 0.114(3) Uani 1 1 d . U . . .
C21 C 0.3973(8) -0.1351(13) 0.1862(5) 0.127(5) Uani 1 1 d . U . . .
H21A H 0.3918 -0.1978 0.1823 0.190 Uiso 1 1 calc GR . . . .
H21B H 0.3837 -0.1193 0.2119 0.190 Uiso 1 1 calc GR . . . .
H21C H 0.4413 -0.1200 0.1833 0.190 Uiso 1 1 calc GR . . . .
C22 C 0.3046(7) 0.0138(12) 0.1200(5) 0.110(3) Uani 1 1 d . U . . .
H22 H 0.2852 0.0680 0.1144 0.132 Uiso 1 1 calc R . . . .
C23 C 0.2982(8) -0.0561(12) 0.0969(5) 0.114(3) Uani 1 1 d . U . . .
C24 C 0.2606(8) -0.0637(12) 0.0607(5) 0.114(3) Uani 1 1 d . U . . .
C25 C 0.2339(9) -0.1477(12) 0.0478(5) 0.120(3) Uani 1 1 d . U . . .
H25 H 0.2428 -0.1986 0.0622 0.144 Uiso 1 1 calc R . . . .
C26 C 0.1855(8) -0.0841(11) -0.0043(5) 0.112(3) Uani 1 1 d . U . . .
C27 C 0.2090(8) -0.0008(11) 0.0059(5) 0.108(3) Uani 1 1 d . U . . .
H27 H 0.1998 0.0482 -0.0097 0.129 Uiso 1 1 calc R . . . .
C28 C 0.2460(8) 0.0099(11) 0.0391(5) 0.110(3) Uani 1 1 d . U . . .
H28 H 0.2607 0.0658 0.0465 0.132 Uiso 1 1 calc R . . . .
C29 C 0.1486(8) -0.0950(12) -0.0404(5) 0.120(3) Uani 1 1 d . U . . .
H29A H 0.1768 -0.1111 -0.0614 0.144 Uiso 1 1 calc R . . . .
H29B H 0.1283 -0.0391 -0.0471 0.144 Uiso 1 1 calc R . . . .
C30 C 0.0627(10) -0.1856(15) -0.0714(6) 0.146(4) Uani 1 1 d . U . . .
H30A H 0.0407 -0.1323 -0.0798 0.175 Uiso 1 1 calc R . . . .
H30B H 0.0921 -0.2021 -0.0918 0.175 Uiso 1 1 calc R . . . .
C31 C 0.0187(10) -0.2535(15) -0.0667(7) 0.154(4) Uani 1 1 d . U . . .
H31A H -0.0064 -0.2579 -0.0904 0.184 Uiso 1 1 calc R . . . .
H31B H -0.0098 -0.2368 -0.0459 0.184 Uiso 1 1 calc R . . . .
C32 C 1.0082(8) -0.0987(11) 0.2723(5) 0.123(3) Uani 1 1 d D U . . .
H32A H 0.9939 -0.1385 0.2926 0.148 Uiso 1 1 calc R . . . .
H32B H 1.0511 -0.0799 0.2789 0.148 Uiso 1 1 calc R . . . .
C33 C 1.0088(9) -0.1459(12) 0.2356(5) 0.136(4) Uani 1 1 d D U . . .
H33A H 1.0396 -0.1938 0.2368 0.164 Uiso 1 1 calc R . . . .
H33B H 1.0211 -0.1057 0.2149 0.164 Uiso 1 1 calc R . . . .
C34 C 0.9412(10) -0.2382(12) 0.1905(6) 0.142(4) Uani 1 1 d . U . . .
H34A H 0.9535 -0.2019 0.1685 0.170 Uiso 1 1 calc R . . . .
H34B H 0.9712 -0.2868 0.1927 0.170 Uiso 1 1 calc R . . . .
C35 C 0.8786(10) -0.2741(13) 0.1832(7) 0.142(3) Uani 1 1 d . U . . .
N8 N 0.8336(8) -0.2159(10) 0.1840(5) 0.142(3) Uani 1 1 d . U . . .
C38 C 0.7535(8) -0.3316(10) 0.1749(6) 0.129(3) Uani 1 1 d D U . . .
C37 C 0.8020(9) -0.3898(12) 0.1761(6) 0.144(4) Uani 1 1 d . U . . .
H37 H 0.7942 -0.4505 0.1747 0.172 Uiso 1 1 calc R . . . .
C36 C 0.8654(10) -0.3578(12) 0.1796(7) 0.148(4) Uani 1 1 d . U . . .
H36 H 0.8986 -0.3985 0.1792 0.177 Uiso 1 1 calc R . . . .
C40 C 0.6871(7) -0.3559(10) 0.1682(5) 0.119(3) Uani 1 1 d D U . . .
C41 C 0.6592(8) -0.4396(9) 0.1720(5) 0.108(3) Uani 1 1 d . U . . .
H41 H 0.6838 -0.4897 0.1772 0.130 Uiso 1 1 calc R . . . .
C42 C 0.5959(8) -0.4455(9) 0.1679(5) 0.110(3) Uani 1 1 d D U . . .
C43 C 0.5712(9) -0.3541(10) 0.1601(5) 0.119(3) Uani 1 1 d . U . . .
C44 C 0.5041(8) -0.3280(11) 0.1614(5) 0.125(5) Uani 1 1 d . U . . .
H44A H 0.4986 -0.2826 0.1808 0.188 Uiso 1 1 calc GR . . . .
H44B H 0.4787 -0.3787 0.1680 0.188 Uiso 1 1 calc GR . . . .
H44C H 0.4911 -0.3056 0.1364 0.188 Uiso 1 1 calc GR . . . .
C45 C 0.5595(7) -0.5279(9) 0.1702(4) 0.105(3) Uani 1 1 d D U . . .
C46 C 0.5804(9) -0.5972(11) 0.2003(5) 0.117(3) Uani 1 1 d . U . . .
H46A H 0.5838 -0.5715 0.2261 0.141 Uiso 1 1 calc R . . . .
H46B H 0.6208 -0.6236 0.1934 0.141 Uiso 1 1 calc R . . . .
C47 C 0.5249(9) -0.6672(12) 0.1978(6) 0.131(4) Uani 1 1 d . U . . .
H47A H 0.5420 -0.7265 0.1944 0.158 Uiso 1 1 calc R . . . .
H47B H 0.5003 -0.6661 0.2215 0.158 Uiso 1 1 calc R . . . .
C48 C 0.4850(8) -0.6430(11) 0.1643(5) 0.115(3) Uani 1 1 d . U . . .
H48A H 0.4878 -0.6882 0.1443 0.138 Uiso 1 1 calc R . . . .
H48B H 0.4410 -0.6383 0.1723 0.138 Uiso 1 1 calc R . . . .
C49 C 0.5057(8) -0.5629(10) 0.1501(5) 0.105(3) Uani 1 1 d . U . . .
C50 C 0.4754(8) -0.5114(10) 0.1171(4) 0.101(3) Uani 1 1 d . U . . .
C51 C 0.5076(8) -0.4772(10) 0.0818(5) 0.103(3) Uani 1 1 d . U . . .
C52 C 0.5703(8) -0.4755(11) 0.0727(5) 0.114(4) Uani 1 1 d . U . . .
H52A H 0.5752 -0.4879 0.0455 0.170 Uiso 1 1 calc GR . . . .
H52B H 0.5925 -0.5195 0.0878 0.170 Uiso 1 1 calc GR . . . .
H52C H 0.5874 -0.4178 0.0784 0.170 Uiso 1 1 calc GR . . . .
C53 C 0.4134(6) -0.5038(9) 0.1112(3) 0.099(3) Uani 1 1 d . U . . .
H53 H 0.3865 -0.5336 0.1281 0.118 Uiso 1 1 calc DR . . . .
C54 C 0.3883(8) -0.4580(10) 0.0837(5) 0.103(3) Uani 1 1 d . U . . .
C60 C 0.1289(9) -0.3608(17) 0.0542(6) 0.165(4) Uani 1 1 d D U . . .
H60A H 0.1035 -0.3945 0.0724 0.198 Uiso 1 1 calc R . . . .
H60B H 0.1269 -0.2987 0.0616 0.198 Uiso 1 1 calc R . . . .
C61 C 0.0373(7) -0.3511(14) 0.0153(5) 0.151(4) Uani 1 1 d D U . . .
H61A H 0.0297 -0.2877 0.0167 0.181 Uiso 1 1 calc R . . . .
H61B H 0.0146 -0.3805 0.0361 0.181 Uiso 1 1 calc R . . . .
C62 C 0.0192(9) -0.3871(14) -0.0230(4) 0.153(4) Uani 1 1 d D U . . .
H62A H 0.0307 -0.4495 -0.0234 0.184 Uiso 1 1 calc DR . . . .
H62B H -0.0267 -0.3841 -0.0253 0.184 Uiso 1 1 calc R . . . .
C63 C 0.9953(8) 0.0524(10) 0.2486(5) 0.111(3) Uani 1 1 d . U . . .
H63A H 1.0191 0.0307 0.2264 0.134 Uiso 1 1 calc R . . . .
H63B H 1.0238 0.0865 0.2651 0.134 Uiso 1 1 calc R . . . .
C64 C 0.9403(7) 0.1111(10) 0.2345(5) 0.107(3) Uani 1 1 d . U . . .
H64A H 0.9166 0.1320 0.2568 0.128 Uiso 1 1 calc R . . . .
H64B H 0.9572 0.1626 0.2211 0.128 Uiso 1 1 calc R . . . .
C65 C 0.8455(7) 0.1161(9) 0.1942(4) 0.097(3) Uani 1 1 d . U . . .
H65A H 0.8624 0.1706 0.1834 0.117 Uiso 1 1 calc R . . . .
H65B H 0.8191 0.1318 0.2162 0.117 Uiso 1 1 calc R . . . .
C66 C 0.8057(6) 0.0723(8) 0.1645(4) 0.086(2) Uani 1 1 d . U . . .
C67 C 0.7849(6) -0.0472(9) 0.1181(4) 0.089(3) Uani 1 1 d . U . . .
H67 H 0.7961 -0.1005 0.1063 0.107 Uiso 1 1 calc R . . . .
C68 C 0.7285(6) -0.0009(8) 0.1064(4) 0.079(2) Uani 1 1 d . U . . .
C69 C 0.7174(6) 0.0781(7) 0.1243(4) 0.078(2) Uani 1 1 d . U . . .
H69 H 0.6820 0.1105 0.1163 0.093 Uiso 1 1 calc R . . . .
C70 C 0.7538(5) 0.1123(7) 0.1526(3) 0.073(2) Uani 1 1 d . U . . .
H70 H 0.7421 0.1656 0.1642 0.088 Uiso 1 1 calc R . . . .
C71 C 0.6905(6) -0.0375(7) 0.0752(4) 0.078(2) Uani 1 1 d . U . . .
C72 C 0.6888(6) -0.1252(8) 0.0626(4) 0.081(2) Uani 1 1 d . U . . .
H72 H 0.7108 -0.1710 0.0749 0.097 Uiso 1 1 calc R . . . .
C73 C 0.6503(6) -0.1377(7) 0.0292(4) 0.079(2) Uani 1 1 d . U . . .
C74 C 0.6191(6) -0.0621(7) 0.0157(4) 0.077(2) Uani 1 1 d . U . . .
C75 C 0.5803(6) -0.0507(8) -0.0183(4) 0.084(3) Uani 1 1 d . U . . .
H75A H 0.5610 0.0071 -0.0178 0.127 Uiso 1 1 calc GR . . . .
H75B H 0.5478 -0.0954 -0.0189 0.127 Uiso 1 1 calc GR . . . .
H75C H 0.6061 -0.0560 -0.0412 0.127 Uiso 1 1 calc GR . . . .
C76 C 0.6463(6) -0.2271(8) 0.0101(4) 0.089(2) Uani 1 1 d . U . . .
C77 C 0.7070(7) -0.2756(9) 0.0014(5) 0.106(3) Uani 1 1 d . U . . .
H77A H 0.7319 -0.2850 0.0250 0.127 Uiso 1 1 calc R . . . .
H77B H 0.7324 -0.2428 -0.0171 0.127 Uiso 1 1 calc R . . . .
C78 C 0.6848(7) -0.3648(10) -0.0160(5) 0.114(3) Uani 1 1 d . U . . .
H78A H 0.7090 -0.3791 -0.0390 0.136 Uiso 1 1 calc R . . . .
H78B H 0.6903 -0.4123 0.0029 0.136 Uiso 1 1 calc R . . . .
C79 C 0.6163(7) -0.3537(9) -0.0262(5) 0.106(3) Uani 1 1 d . U . . .
H79A H 0.5919 -0.4049 -0.0179 0.127 Uiso 1 1 calc R . . . .
H79B H 0.6107 -0.3458 -0.0540 0.127 Uiso 1 1 calc R . . . .
C80 C 0.5954(6) -0.2692(8) -0.0038(4) 0.087(2) Uani 1 1 d . U . . .
C81 C 0.5265(6) -0.2490(8) -0.0031(4) 0.080(2) Uani 1 1 d . U . . .
C82 C 0.4936(6) -0.2125(7) 0.0276(4) 0.076(2) Uani 1 1 d . U . . .
C83 C 0.5191(6) -0.1875(9) 0.0682(4) 0.091(3) Uani 1 1 d . U . . .
H83A H 0.5288 -0.1252 0.0688 0.136 Uiso 1 1 calc GR . . . .
H83B H 0.5569 -0.2210 0.0737 0.136 Uiso 1 1 calc GR . . . .
H83C H 0.4876 -0.2006 0.0874 0.136 Uiso 1 1 calc GR . . . .
C84 C 0.4857(6) -0.2699(7) -0.0334(4) 0.080(2) Uani 1 1 d . U . . .
H84 H 0.5000 -0.2945 -0.0566 0.096 Uiso 1 1 calc R . . . .
C85 C 0.4249(6) -0.2527(8) -0.0274(4) 0.080(2) Uani 1 1 d . U . . .
C86 C 0.3673(3) -0.2654(6) -0.0542(2) 0.087(2) Uani 1 1 d . U . . .
C90 C 0.3757(3) -0.3006(6) -0.0912(2) 0.096(3) Uani 1 1 d G U . . .
H90 H 0.4165 -0.3100 -0.1006 0.115 Uiso 1 1 calc R . . . .
C89 C 0.3232(4) -0.3217(6) -0.1142(2) 0.102(3) Uani 1 1 d G U . . .
H89 H 0.3288 -0.3453 -0.1390 0.123 Uiso 1 1 calc R . . . .
C88 C 0.2623(4) -0.3077(6) -0.1002(2) 0.103(3) Uani 1 1 d G U . . .
N13 N 0.2539(3) -0.2724(6) -0.0632(2) 0.102(3) Uani 1 1 d G U . . .
C87 C 0.3064(4) -0.2513(6) -0.04016(19) 0.091(3) Uani 1 1 d G U . . .
H87 H 0.3008 -0.2277 -0.0154 0.109 Uiso 1 1 calc R . . . .
C91 C 0.2068(8) -0.3301(12) -0.1218(5) 0.120(3) Uani 1 1 d . U . . .
H91A H 0.2180 -0.3692 -0.1431 0.143 Uiso 1 1 calc R . . . .
H91B H 0.1881 -0.2766 -0.1327 0.143 Uiso 1 1 calc R . . . .
C92 C 0.1006(9) -0.3843(15) -0.1184(6) 0.147(4) Uani 1 1 d . U . . .
H92A H 0.1046 -0.4310 -0.1377 0.177 Uiso 1 1 calc R . . . .
H92B H 0.0906 -0.3292 -0.1317 0.177 Uiso 1 1 calc R . . . .
C93 C 0.0497(9) -0.4067(14) -0.0904(4) 0.155(4) Uani 1 1 d D U . . .
H93A H 0.0092 -0.4068 -0.1042 0.186 Uiso 1 1 calc R . . . .
H93B H 0.0570 -0.4663 -0.0806 0.186 Uiso 1 1 calc DR . . . .
C39 C 0.7713(10) -0.2429(11) 0.1772(6) 0.133(4) Uani 1 1 d . U . . .
H39 H 0.7402 -0.1996 0.1741 0.160 Uiso 1 1 calc R . . . .


_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
S1 C9 1.724(15) . ?
S1 C12 1.774(16) . ?
S2 C20 1.769(18) . ?
S2 C23 1.762(17) . ?
S3 C40 1.686(15) . ?
S3 C43 1.664(18) . ?
S4 C51 1.718(16) . ?
S4 C54 1.781(16) . ?
S5 C71 1.725(11) . ?
S5 C74 1.751(11) . ?
S6 C82 1.689(13) . ?
S6 C85 1.719(13) . ?
N1 C1 1.40(2) . ?
N1 C32 1.39(2) . ?
N1 C63 1.500(19) . ?
N2 H2 0.8600 . ?
N2 C2 1.455(18) . ?
N2 C3 1.381(19) . ?
N4 C25 1.32(2) . ?
N4 C26 1.302(19) . ?
N5 H5 0.8900 . ?
N5 C29 1.50(2) . ?
N5 C30 1.46(2) . ?
N6 C31 1.53(3) . ?
N6 C62 1.454(9) . ?
N6 C93 1.464(9) . ?
N7 H7 0.8899 . ?
N7 C33 1.49(2) . ?
N7 C34 1.51(2) . ?
N9 C57 1.3900 . ?
N9 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C60 1.52(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 C54 1.452(17) . ?
C56 H56 0.9300 . ?
N10 H10 0.8600 . ?
N10 C60 1.385(10) . ?
N10 C61 1.437(9) . ?
N11 H11 0.8600 . ?
N11 C64 1.477(16) . ?
N11 C65 1.437(16) . ?
N12 C66 1.413(16) . ?
N12 C67 1.415(17) . ?
N14 H14 0.8899 . ?
N14 C91 1.50(2) . ?
N14 C92 1.45(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.59(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.488(15) . ?
C4 N3 1.3900 . ?
C4 C8 1.3900 . ?
N3 C5 1.3900 . ?
C5 H5A 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C9 1.484(15) . ?
C7 H7A 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.336(19) . ?
C10 H10A 0.9300 . ?
C10 C11 1.417(19) . ?
C11 C12 1.43(2) . ?
C11 C14 1.49(2) . ?
C12 C13 1.40(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.46(2) . ?
C14 C18 1.35(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.47(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.62(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.43(2) . ?
C18 C19 1.47(2) . ?
C19 C20 1.38(2) . ?
C19 C22 1.38(2) . ?
C20 C21 1.47(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.32(2) . ?
C23 C24 1.47(2) . ?
C24 C25 1.45(2) . ?
C24 C28 1.37(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.39(2) . ?
C26 C29 1.46(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.38(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.39(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.447(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.44(2) . ?
C35 N8 1.29(2) . ?
C35 C36 1.30(2) . ?
N8 C39 1.39(2) . ?
C38 C37 1.35(2) . ?
C38 C40 1.461(10) . ?
C38 C39 1.39(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.42(2) . ?
C36 H36 0.9300 . ?
C40 C41 1.40(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.34(2) . ?
C42 C43 1.49(2) . ?
C42 C45 1.461(9) . ?
C43 C44 1.47(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.53(2) . ?
C45 C49 1.42(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.58(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.46(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.37(2) . ?
C49 C50 1.51(2) . ?
C50 C51 1.49(2) . ?
C50 C53 1.324(19) . ?
C51 C52 1.36(2) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C54 1.279(19) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.468(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.531(19) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.470(17) . ?
C66 C70 1.309(16) . ?
C67 H67 0.9300 . ?
C67 C68 1.430(16) . ?
C68 C69 1.360(16) . ?
C68 C71 1.442(16) . ?
C69 H69 0.9300 . ?
C69 C70 1.335(15) . ?
C70 H70 0.9300 . ?
C71 C72 1.390(16) . ?
C72 H72 0.9300 . ?
C72 C73 1.409(17) . ?
C73 C74 1.392(16) . ?
C73 C76 1.499(16) . ?
C74 C75 1.429(16) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.506(18) . ?
C76 C80 1.330(17) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.540(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.49(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.551(17) . ?
C80 C81 1.481(18) . ?
C81 C82 1.382(17) . ?
C81 C84 1.377(17) . ?
C82 C83 1.535(17) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84 0.9300 . ?
C84 C85 1.324(17) . ?
C85 C86 1.528(13) . ?
C86 C90 1.3900 . ?
C86 C87 1.3900 . ?
C90 H90 0.9300 . ?
C90 C89 1.3900 . ?
C89 H89 0.9300 . ?
C89 C88 1.3900 . ?
C88 N13 1.3900 . ?
C88 C91 1.418(16) . ?
N13 C87 1.3900 . ?
C87 H87 0.9300 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C93 1.48(2) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C39 H39 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
C9 S1 C12 91.5(7) . . ?
C23 S2 C20 88.7(9) . . ?
C43 S3 C40 94.1(8) . . ?
C51 S4 C54 92.6(8) . . ?
C71 S5 C74 94.4(6) . . ?
C82 S6 C85 91.6(6) . . ?
C1 N1 C63 110.8(14) . . ?
C32 N1 C1 109.5(13) . . ?
C32 N1 C63 114.1(14) . . ?
C2 N2 H2 123.5 . . ?
C3 N2 H2 123.5 . . ?
C3 N2 C2 113.0(13) . . ?
C26 N4 C25 119.5(16) . . ?
C29 N5 H5 108.8 . . ?
C30 N5 H5 108.4 . . ?
C30 N5 C29 114.5(15) . . ?
C62 N6 C31 114.4(17) . . ?
C62 N6 C93 112.5(9) . . ?
C93 N6 C31 115.5(17) . . ?
C33 N7 H7 108.6 . . ?
C33 N7 C34 113.8(16) . . ?
C34 N7 H7 107.9 . . ?
C57 N9 C56 120.0 . . ?
N9 C57 C58 120.0 . . ?
N9 C57 C60 127.2(11) . . ?
C58 C57 C60 112.2(11) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C55 120.0 . . ?
C55 C59 H59 120.0 . . ?
C59 C55 C54 117.1(10) . . ?
C56 C55 C59 120.0 . . ?
C56 C55 C54 122.7(10) . . ?
N9 C56 H56 120.0 . . ?
C55 C56 N9 120.0 . . ?
C55 C56 H56 120.0 . . ?
C60 N10 H10 124.0 . . ?
C60 N10 C61 112.1(16) . . ?
C61 N10 H10 124.0 . . ?
C64 N11 H11 112.8 . . ?
C65 N11 H11 113.0 . . ?
C65 N11 C64 112.2(11) . . ?
C66 N12 C67 119.1(11) . . ?
C91 N14 H14 110.0 . . ?
C92 N14 H14 107.6 . . ?
C92 N14 C91 107.8(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.7(14) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 108.4(13) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 111.8(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N3 C4 C3 124.4(9) . . ?
N3 C4 C8 120.0 . . ?
C8 C4 C3 115.6(9) . . ?
C4 N3 C5 120.0 . . ?
N3 C5 H5A 120.0 . . ?
N3 C5 C6 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C9 119.6(8) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 120.2(8) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C4 C8 H8 120.0 . . ?
C7 C8 C4 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C9 S1 120.1(10) . . ?
C10 C9 S1 113.1(11) . . ?
C10 C9 C6 126.6(13) . . ?
C9 C10 H10A 122.9 . . ?
C9 C10 C11 114.2(14) . . ?
C11 C10 H10A 122.9 . . ?
C10 C11 C12 112.2(14) . . ?
C10 C11 C14 124.9(14) . . ?
C12 C11 C14 122.8(13) . . ?
C11 C12 S1 108.9(11) . . ?
C13 C12 S1 118.1(12) . . ?
C13 C12 C11 132.7(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 121.3(14) . . ?
C18 C14 C11 125.7(16) . . ?
C18 C14 C15 112.5(15) . . ?
C14 C15 H15A 110.8 . . ?
C14 C15 H15B 110.8 . . ?
C14 C15 C16 104.5(14) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C15 C16 H16A 111.5 . . ?
C15 C16 H16B 111.5 . . ?
C15 C16 C17 101.2(14) . . ?
H16A C16 H16B 109.3 . . ?
C17 C16 H16A 111.5 . . ?
C17 C16 H16B 111.5 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 103.0(14) . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C14 C18 C17 109.8(16) . . ?
C14 C18 C19 130.5(16) . . ?
C17 C18 C19 119.3(15) . . ?
C20 C19 C18 125.0(15) . . ?
C20 C19 C22 111.3(17) . . ?
C22 C19 C18 123.3(16) . . ?
C19 C20 S2 111.9(13) . . ?
C19 C20 C21 133.8(17) . . ?
C21 C20 S2 114.1(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22 122.1 . . ?
C23 C22 C19 115.9(17) . . ?
C23 C22 H22 122.1 . . ?
C22 C23 S2 111.9(13) . . ?
C22 C23 C24 128.2(16) . . ?
C24 C23 S2 119.6(14) . . ?
C25 C24 C23 122.0(16) . . ?
C28 C24 C23 120.7(16) . . ?
C28 C24 C25 117.1(16) . . ?
N4 C25 C24 122.6(16) . . ?
N4 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N4 C26 C27 121.8(16) . . ?
N4 C26 C29 118.2(16) . . ?
C27 C26 C29 120.0(16) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(16) . . ?
C28 C27 H27 119.7 . . ?
C24 C28 C27 118.4(16) . . ?
C24 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
C26 C29 N5 110.9(15) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
N5 C30 H30A 108.9 . . ?
N5 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 N5 113.2(19) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
N6 C31 H31A 108.2 . . ?
N6 C31 H31B 108.2 . . ?
C30 C31 N6 116.2(18) . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N1 C32 H32A 109.2 . . ?
N1 C32 H32B 109.2 . . ?
N1 C32 C33 112.0(15) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
N7 C33 H33A 109.7 . . ?
N7 C33 H33B 109.7 . . ?
C32 C33 N7 109.6(16) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
N7 C34 H34A 109.0 . . ?
N7 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 N7 112.9(18) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
N8 C35 C34 114.3(18) . . ?
N8 C35 C36 120(2) . . ?
C36 C35 C34 125(2) . . ?
C35 N8 C39 119.3(16) . . ?
C37 C38 C40 124.6(15) . . ?
C37 C38 C39 114.7(17) . . ?
C39 C38 C40 120.5(15) . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(17) . . ?
C36 C37 H37 120.2 . . ?
C35 C36 C37 122(2) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C38 C40 S3 122.5(12) . . ?
C41 C40 S3 109.1(12) . . ?
C41 C40 C38 127.8(14) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 C40 117.8(13) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 C43 107.5(13) . . ?
C41 C42 C45 124.9(14) . . ?
C45 C42 C43 127.6(14) . . ?
C42 C43 S3 111.2(12) . . ?
C44 C43 S3 121.9(12) . . ?
C44 C43 C42 125.0(16) . . ?
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 . . ?
C42 C45 C46 117.9(14) . . ?
C49 C45 C42 134.8(14) . . ?
C49 C45 C46 107.4(13) . . ?
C45 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C45 C46 C47 102.1(13) . . ?
H46A C46 H46B 109.2 . . ?
C47 C46 H46A 111.4 . . ?
C47 C46 H46B 111.4 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 C46 107.3(14) . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 C47 108.4(16) . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C45 C49 C50 120.2(14) . . ?
C48 C49 C45 114.0(14) . . ?
C48 C49 C50 125.8(15) . . ?
C51 C50 C49 126.7(14) . . ?
C53 C50 C49 124.6(15) . . ?
C53 C50 C51 107.6(13) . . ?
C50 C51 S4 108.4(12) . . ?
C52 C51 S4 121.3(13) . . ?
C52 C51 C50 130.2(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53 118.0 . . ?
C54 C53 C50 124.1(14) . . ?
C54 C53 H53 118.0 . . ?
C55 C54 S4 118.8(11) . . ?
C53 C54 S4 106.1(12) . . ?
C53 C54 C55 135.1(14) . . ?
C57 C60 H60A 109.3 . . ?
C57 C60 H60B 109.3 . . ?
N10 C60 C57 111.6(16) . . ?
N10 C60 H60A 109.3 . . ?
N10 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
N10 C61 H61A 111.4 . . ?
N10 C61 H61B 111.4 . . ?
N10 C61 C62 101.8(15) . . ?
H61A C61 H61B 109.3 . . ?
C62 C61 H61A 111.4 . . ?
C62 C61 H61B 111.4 . . ?
N6 C62 C61 118.0(16) . . ?
N6 C62 H62A 107.8 . . ?
N6 C62 H62B 107.8 . . ?
C61 C62 H62A 107.8 . . ?
C61 C62 H62B 107.8 . . ?
H62A C62 H62B 107.1 . . ?
N1 C63 H63A 109.9 . . ?
N1 C63 H63B 109.9 . . ?
N1 C63 C64 108.8(13) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
N11 C64 C63 111.3(12) . . ?
N11 C64 H64A 109.4 . . ?
N11 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
N11 C65 H65A 108.9 . . ?
N11 C65 H65B 108.9 . . ?
N11 C65 C66 113.5(11) . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
N12 C66 C65 121.5(11) . . ?
C70 C66 N12 120.0(12) . . ?
C70 C66 C65 118.6(12) . . ?
N12 C67 H67 120.7 . . ?
N12 C67 C68 118.5(11) . . ?
C68 C67 H67 120.7 . . ?
C67 C68 C71 118.5(11) . . ?
C69 C68 C67 116.4(11) . . ?
C69 C68 C71 125.0(11) . . ?
C68 C69 H69 117.8 . . ?
C70 C69 C68 124.4(11) . . ?
C70 C69 H69 117.8 . . ?
C66 C70 C69 121.4(12) . . ?
C66 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C68 C71 S5 123.0(8) . . ?
C72 C71 S5 109.6(9) . . ?
C72 C71 C68 127.3(11) . . ?
C71 C72 H72 123.5 . . ?
C71 C72 C73 113.1(11) . . ?
C73 C72 H72 123.5 . . ?
C72 C73 C76 120.3(11) . . ?
C74 C73 C72 115.4(10) . . ?
C74 C73 C76 124.3(11) . . ?
C73 C74 S5 107.4(9) . . ?
C73 C74 C75 129.5(11) . . ?
C75 C74 S5 122.8(9) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 C77 118.5(11) . . ?
C80 C76 C73 128.9(12) . . ?
C80 C76 C77 112.4(11) . . ?
C76 C77 H77A 110.9 . . ?
C76 C77 H77B 110.9 . . ?
C76 C77 C78 104.1(12) . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 H77A 110.9 . . ?
C78 C77 H77B 110.9 . . ?
C77 C78 H78A 110.4 . . ?
C77 C78 H78B 110.4 . . ?
H78A C78 H78B 108.6 . . ?
C79 C78 C77 106.5(11) . . ?
C79 C78 H78A 110.4 . . ?
C79 C78 H78B 110.4 . . ?
C78 C79 H79A 110.8 . . ?
C78 C79 H79B 110.8 . . ?
C78 C79 C80 104.8(11) . . ?
H79A C79 H79B 108.9 . . ?
C80 C79 H79A 110.8 . . ?
C80 C79 H79B 110.8 . . ?
C76 C80 C79 109.7(12) . . ?
C76 C80 C81 133.0(11) . . ?
C81 C80 C79 117.3(11) . . ?
C82 C81 C80 126.2(12) . . ?
C84 C81 C80 123.1(12) . . ?
C84 C81 C82 110.6(12) . . ?
C81 C82 S6 111.7(9) . . ?
C81 C82 C83 128.1(12) . . ?
C83 C82 S6 120.0(9) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84 122.1 . . ?
C85 C84 C81 115.8(12) . . ?
C85 C84 H84 122.1 . . ?
C84 C85 S6 110.3(10) . . ?
C84 C85 C86 130.2(11) . . ?
C86 C85 S6 119.5(9) . . ?
C90 C86 C85 119.4(7) . . ?
C90 C86 C87 120.0 . . ?
C87 C86 C85 120.2(7) . . ?
C86 C90 H90 120.0 . . ?
C89 C90 C86 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 C91 122.8(10) . . ?
N13 C88 C89 120.0 . . ?
N13 C88 C91 117.2(10) . . ?
C88 N13 C87 120.0 . . ?
C86 C87 H87 120.0 . . ?
N13 C87 C86 120.0 . . ?
N13 C87 H87 120.0 . . ?
N14 C91 H91A 109.5 . . ?
N14 C91 H91B 109.5 . . ?
C88 C91 N14 110.7(13) . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
N14 C92 H92A 110.2 . . ?
N14 C92 H92B 110.2 . . ?
N14 C92 C93 107.4(17) . . ?
H92A C92 H92B 108.5 . . ?
C93 C92 H92A 110.2 . . ?
C93 C92 H92B 110.2 . . ?
N6 C93 C92 113.8(16) . . ?
N6 C93 H93A 108.8 . . ?
N6 C93 H93B 108.8 . . ?
C92 C93 H93A 108.8 . . ?
C92 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
N8 C39 H39 118.5 . . ?
C38 C39 N8 123.0(16) . . ?
C38 C39 H39 118.5 . . ?

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
S1 C9 C10 C11 2.8(18) . . . . ?
S2 C23 C24 C25 22(2) . . . . ?
S2 C23 C24 C28 -161.9(14) . . . . ?
S3 C40 C41 C42 3(2) . . . . ?
S5 C71 C72 C73 2.2(15) . . . . ?
S6 C85 C86 C90 177.3(6) . . . . ?
S6 C85 C86 C87 -9.9(12) . . . . ?
N1 C1 C2 N2 -62.8(19) . . . . ?
N1 C32 C33 N7 -64(2) . . . . ?
N1 C63 C64 N11 -61.9(18) . . . . ?
N2 C3 C4 N3 55.8(18) . . . . ?
N2 C3 C4 C8 -124.9(13) . . . . ?
N4 C26 C27 C28 0(3) . . . . ?
N4 C26 C29 N5 36(2) . . . . ?
N5 C30 C31 N6 -65(3) . . . . ?
N7 C34 C35 N8 52(3) . . . . ?
N7 C34 C35 C36 -122(3) . . . . ?
N9 C57 C58 C59 0.0 . . . . ?
N9 C57 C60 N10 30(3) . . . . ?
C57 N9 C56 C55 0.0 . . . . ?
C57 C58 C59 C55 0.0 . . . . ?
C58 C57 C60 N10 -158.4(15) . . . . ?
C58 C59 C55 C56 0.0 . . . . ?
C58 C59 C55 C54 -175.4(13) . . . . ?
C59 C55 C56 N9 0.0 . . . . ?
C59 C55 C54 S4 -162.5(8) . . . . ?
C59 C55 C54 C53 20(2) . . . . ?
C56 N9 C57 C58 0.0 . . . . ?
C56 N9 C57 C60 170.6(18) . . . . ?
C56 C55 C54 S4 22.2(16) . . . . ?
C56 C55 C54 C53 -155.0(16) . . . . ?
N10 C61 C62 N6 -65(2) . . . . ?
N11 C65 C66 N12 -8(2) . . . . ?
N11 C65 C66 C70 173.8(13) . . . . ?
N12 C66 C70 C69 -2(2) . . . . ?
N12 C67 C68 C69 2.3(19) . . . . ?
N12 C67 C68 C71 178.2(12) . . . . ?
N14 C92 C93 N6 52(2) . . . . ?
C1 N1 C32 C33 160.7(15) . . . . ?
C1 N1 C63 C64 -79.4(15) . . . . ?
C2 N2 C3 C4 -177.4(13) . . . . ?
C3 N2 C2 C1 172.4(15) . . . . ?
C3 C4 N3 C5 179.2(12) . . . . ?
C3 C4 C8 C7 -179.3(11) . . . . ?
C4 N3 C5 C6 0.0 . . . . ?
N3 C4 C8 C7 0.0 . . . . ?
N3 C5 C6 C7 0.0 . . . . ?
N3 C5 C6 C9 175.5(11) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C6 C9 S1 3.9(15) . . . . ?
C5 C6 C9 C10 -171.0(13) . . . . ?
C6 C7 C8 C4 0.0 . . . . ?
C6 C9 C10 C11 178.1(13) . . . . ?
C7 C6 C9 S1 179.4(7) . . . . ?
C7 C6 C9 C10 4(2) . . . . ?
C8 C4 N3 C5 0.0 . . . . ?
C9 S1 C12 C11 0.9(13) . . . . ?
C9 S1 C12 C13 174.8(15) . . . . ?
C9 C6 C7 C8 -175.5(11) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C9 C10 C11 C14 -178.8(15) . . . . ?
C10 C11 C12 S1 0.4(18) . . . . ?
C10 C11 C12 C13 -172.3(18) . . . . ?
C10 C11 C14 C15 37(2) . . . . ?
C10 C11 C14 C18 -134.6(18) . . . . ?
C11 C14 C15 C16 168.4(15) . . . . ?
C11 C14 C18 C17 171.6(16) . . . . ?
C11 C14 C18 C19 -1(3) . . . . ?
C12 S1 C9 C6 -177.7(12) . . . . ?
C12 S1 C9 C10 -2.2(13) . . . . ?
C12 C11 C14 C15 -139.8(17) . . . . ?
C12 C11 C14 C18 49(2) . . . . ?
C14 C11 C12 S1 177.2(13) . . . . ?
C14 C11 C12 C13 5(3) . . . . ?
C14 C15 C16 C17 27.6(17) . . . . ?
C14 C18 C19 C20 54(3) . . . . ?
C14 C18 C19 C22 -133.9(19) . . . . ?
C15 C14 C18 C17 0(2) . . . . ?
C15 C14 C18 C19 -172.9(17) . . . . ?
C15 C16 C17 C18 -28.1(18) . . . . ?
C16 C17 C18 C14 17.7(19) . . . . ?
C16 C17 C18 C19 -168.7(15) . . . . ?
C17 C18 C19 C20 -118(2) . . . . ?
C17 C18 C19 C22 54(2) . . . . ?
C18 C14 C15 C16 -19(2) . . . . ?
C18 C19 C20 S2 178.8(13) . . . . ?
C18 C19 C20 C21 -7(3) . . . . ?
C18 C19 C22 C23 -179.7(16) . . . . ?
C19 C22 C23 S2 4(2) . . . . ?
C19 C22 C23 C24 178.0(16) . . . . ?
C20 S2 C23 C22 -0.6(14) . . . . ?
C20 S2 C23 C24 -175.0(15) . . . . ?
C20 C19 C22 C23 -7(2) . . . . ?
C22 C19 C20 S2 6.0(19) . . . . ?
C22 C19 C20 C21 -179.8(18) . . . . ?
C22 C23 C24 C25 -151.2(19) . . . . ?
C22 C23 C24 C28 25(3) . . . . ?
C23 S2 C20 C19 -3.1(14) . . . . ?
C23 S2 C20 C21 -178.6(14) . . . . ?
C23 C24 C25 N4 176.7(16) . . . . ?
C23 C24 C28 C27 -178.3(15) . . . . ?
C25 N4 C26 C27 -1(3) . . . . ?
C25 N4 C26 C29 175.9(16) . . . . ?
C25 C24 C28 C27 -2(2) . . . . ?
C26 N4 C25 C24 1(3) . . . . ?
C26 C27 C28 C24 2(3) . . . . ?
C27 C26 C29 N5 -147.2(16) . . . . ?
C28 C24 C25 N4 1(3) . . . . ?
C29 N5 C30 C31 177.7(18) . . . . ?
C29 C26 C27 C28 -177.5(16) . . . . ?
C30 N5 C29 C26 -175.8(16) . . . . ?
C31 N6 C62 C61 -72(2) . . . . ?
C31 N6 C93 C92 73(2) . . . . ?
C32 N1 C1 C2 -85.6(17) . . . . ?
C32 N1 C63 C64 156.4(14) . . . . ?
C33 N7 C34 C35 179.3(16) . . . . ?
C34 N7 C33 C32 -176.4(15) . . . . ?
C34 C35 N8 C39 179.8(19) . . . . ?
C34 C35 C36 C37 174(2) . . . . ?
C35 N8 C39 C38 9(3) . . . . ?
N8 C35 C36 C37 0(4) . . . . ?
C38 C37 C36 C35 3(4) . . . . ?
C38 C40 C41 C42 174.1(18) . . . . ?
C37 C38 C40 S3 -172.1(18) . . . . ?
C37 C38 C40 C41 18(3) . . . . ?
C37 C38 C39 N8 -6(3) . . . . ?
C36 C35 N8 C39 -6(3) . . . . ?
C40 S3 C43 C42 3.6(14) . . . . ?
C40 S3 C43 C44 169.0(16) . . . . ?
C40 C38 C37 C36 175(2) . . . . ?
C40 C38 C39 N8 179.1(18) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C40 C41 C42 C45 178.8(16) . . . . ?
C41 C42 C43 S3 -2.4(18) . . . . ?
C41 C42 C43 C44 -167.3(16) . . . . ?
C41 C42 C45 C46 38(2) . . . . ?
C41 C42 C45 C49 -142.0(19) . . . . ?
C42 C45 C46 C47 172.2(14) . . . . ?
C42 C45 C49 C48 -175.9(17) . . . . ?
C42 C45 C49 C50 2(3) . . . . ?
C43 S3 C40 C38 -175.4(17) . . . . ?
C43 S3 C40 C41 -3.8(14) . . . . ?
C43 C42 C45 C46 -143.2(17) . . . . ?
C43 C42 C45 C49 37(3) . . . . ?
C45 C42 C43 S3 178.3(14) . . . . ?
C45 C42 C43 C44 13(3) . . . . ?
C45 C46 C47 C48 9.0(19) . . . . ?
C45 C49 C50 C51 55(2) . . . . ?
C45 C49 C50 C53 -139.0(16) . . . . ?
C46 C45 C49 C48 4.4(19) . . . . ?
C46 C45 C49 C50 -177.3(14) . . . . ?
C46 C47 C48 C49 -7(2) . . . . ?
C47 C48 C49 C45 2(2) . . . . ?
C47 C48 C49 C50 -176.4(15) . . . . ?
C48 C49 C50 C51 -127.2(18) . . . . ?
C48 C49 C50 C53 39(2) . . . . ?
C49 C45 C46 C47 -8.0(17) . . . . ?
C49 C50 C51 S4 176.8(12) . . . . ?
C49 C50 C51 C52 -8(3) . . . . ?
C49 C50 C53 C54 178.1(15) . . . . ?
C50 C53 C54 S4 10.9(19) . . . . ?
C50 C53 C54 C55 -171.6(16) . . . . ?
C51 S4 C54 C55 178.6(12) . . . . ?
C51 S4 C54 C53 -3.4(12) . . . . ?
C51 C50 C53 C54 -13(2) . . . . ?
C53 C50 C51 S4 8.5(15) . . . . ?
C53 C50 C51 C52 -175.7(16) . . . . ?
C54 S4 C51 C50 -3.0(11) . . . . ?
C54 S4 C51 C52 -179.2(14) . . . . ?
C54 C55 C56 N9 175.2(14) . . . . ?
C60 C57 C58 C59 -171.9(15) . . . . ?
C60 N10 C61 C62 -166.6(19) . . . . ?
C61 N10 C60 C57 173.3(16) . . . . ?
C62 N6 C31 C30 127(2) . . . . ?
C62 N6 C93 C92 -153.3(18) . . . . ?
C63 N1 C1 C2 147.7(13) . . . . ?
C63 N1 C32 C33 -74.5(18) . . . . ?
C64 N11 C65 C66 173.8(13) . . . . ?
C65 N11 C64 C63 -179.9(14) . . . . ?
C65 C66 C70 C69 176.6(13) . . . . ?
C66 N12 C67 C68 -2(2) . . . . ?
C67 N12 C66 C65 -176.9(13) . . . . ?
C67 N12 C66 C70 1(2) . . . . ?
C67 C68 C69 C70 -3(2) . . . . ?
C67 C68 C71 S5 -154.5(11) . . . . ?
C67 C68 C71 C72 23(2) . . . . ?
C68 C69 C70 C66 3(2) . . . . ?
C68 C71 C72 C73 -175.1(13) . . . . ?
C69 C68 C71 S5 21.0(19) . . . . ?
C69 C68 C71 C72 -162.0(14) . . . . ?
C71 S5 C74 C73 0.0(10) . . . . ?
C71 S5 C74 C75 -174.8(12) . . . . ?
C71 C68 C69 C70 -178.4(13) . . . . ?
C71 C72 C73 C74 -2.4(18) . . . . ?
C71 C72 C73 C76 176.2(12) . . . . ?
C72 C73 C74 S5 1.3(15) . . . . ?
C72 C73 C74 C75 175.7(13) . . . . ?
C72 C73 C76 C77 -48.9(19) . . . . ?
C72 C73 C76 C80 137.4(16) . . . . ?
C73 C76 C77 C78 177.5(13) . . . . ?
C73 C76 C80 C79 171.8(14) . . . . ?
C73 C76 C80 C81 -6(3) . . . . ?
C74 S5 C71 C68 176.2(12) . . . . ?
C74 S5 C71 C72 -1.3(11) . . . . ?
C74 C73 C76 C77 129.4(15) . . . . ?
C74 C73 C76 C80 -44(2) . . . . ?
C76 C73 C74 S5 -177.2(11) . . . . ?
C76 C73 C74 C75 -3(2) . . . . ?
C76 C77 C78 C79 14.8(18) . . . . ?
C76 C80 C81 C82 -39(2) . . . . ?
C76 C80 C81 C84 145.1(16) . . . . ?
C77 C76 C80 C79 -2.3(18) . . . . ?
C77 C76 C80 C81 -179.6(15) . . . . ?
C77 C78 C79 C80 -16.0(18) . . . . ?
C78 C79 C80 C76 11.7(18) . . . . ?
C78 C79 C80 C81 -170.4(13) . . . . ?
C79 C80 C81 C82 144.0(13) . . . . ?
C79 C80 C81 C84 -32.1(19) . . . . ?
C80 C76 C77 C78 -7.8(19) . . . . ?
C80 C81 C82 S6 -177.1(10) . . . . ?
C80 C81 C82 C83 -2(2) . . . . ?
C80 C81 C84 C85 175.9(11) . . . . ?
C81 C84 C85 S6 1.7(14) . . . . ?
C81 C84 C85 C86 178.8(11) . . . . ?
C82 S6 C85 C84 -1.6(10) . . . . ?
C82 S6 C85 C86 -179.1(9) . . . . ?
C82 C81 C84 C85 -0.7(16) . . . . ?
C84 C81 C82 S6 -0.5(13) . . . . ?
C84 C81 C82 C83 174.1(11) . . . . ?
C84 C85 C86 C90 0.4(16) . . . . ?
C84 C85 C86 C87 173.1(11) . . . . ?
C85 S6 C82 C81 1.2(9) . . . . ?
C85 S6 C82 C83 -173.9(10) . . . . ?
C85 C86 C90 C89 172.8(9) . . . . ?
C85 C86 C87 N13 -172.7(9) . . . . ?
C86 C90 C89 C88 0.0 . . . . ?
C90 C86 C87 N13 0.0 . . . . ?
C90 C89 C88 N13 0.0 . . . . ?
C90 C89 C88 C91 -178.2(12) . . . . ?
C89 C88 N13 C87 0.0 . . . . ?
C89 C88 C91 N14 135.8(12) . . . . ?
C88 N13 C87 C86 0.0 . . . . ?
N13 C88 C91 N14 -42.4(16) . . . . ?
C87 C86 C90 C89 0.0 . . . . ?
C91 N14 C92 C93 -165.4(16) . . . . ?
C91 C88 N13 C87 178.3(11) . . . . ?
C92 N14 C91 C88 171.6(15) . . . . ?
C93 N6 C31 C30 -100(2) . . . . ?
C93 N6 C62 C61 153.4(18) . . . . ?
C39 C38 C37 C36 0(3) . . . . ?
C39 C38 C40 S3 3(3) . . . . ?
C39 C38 C40 C41 -167.5(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1711.1 403.6 ?
2 0.000 0.500 0.500 1711.1 403.6 ?

_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 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -9(10)
2 10(10)

_vrf_PLAT084_A2L3-R              
;
PROBLEM:  High wR2 Value (i.e. > 0.25) ...................       0.51 Report
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set.                                           
;

_vrf_THETM01_A2L3-R              
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5682
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set.                                           
;


_vrf_PLAT082_A2L3-R              
;
PROBLEM:  High R1 Value ..................................       0.20 Report
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set.                                           
;

_vrf_PLAT340_A2L3-R              
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01971 Ang.  
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set.                                           
;






_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3OH'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3163
_database_code_depnum_ccdc_archive 'CCDC 1917233'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N2 O2 S2'
_chemical_formula_sum            'C27 H22 N2 O2 S2'
_chemical_formula_weight         470.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     C4A-C3-CSCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6968(7)
_cell_length_b                   9.9776(3)
_cell_length_c                   9.3115(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.975(2)
_cell_angle_gamma                90
_cell_volume                     2288.97(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    161(17)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      4.7710
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44666
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3471
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.511
_diffrn_reflns_theta_max         66.511
_diffrn_reflns_theta_min         3.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      161(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  34.00   1.00    5.00    --  -40.08  38.00 -30.00   99
  2  ω    -30.00  68.00   1.00    5.00    --   40.08 -77.00 120.00   98
  3  ω     33.00 124.00   1.00   15.00    --  105.48 -61.00  90.00   91
  4  ω     34.00 114.00   1.00   15.00    --  105.48 -45.00 -60.00   80
  5  ω     79.00 173.00   1.00   15.00    --  105.48  77.00-150.00   94
  6  ω     80.00 174.00   1.00   15.00    --  105.48  30.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256379000
_diffrn_orient_matrix_UB_12      0.1330550000
_diffrn_orient_matrix_UB_13      0.0448896000
_diffrn_orient_matrix_UB_21      -0.0048683000
_diffrn_orient_matrix_UB_22      -0.0556645000
_diffrn_orient_matrix_UB_23      0.1528275000
_diffrn_orient_matrix_UB_31      0.0568500000
_diffrn_orient_matrix_UB_32      0.0551373000
_diffrn_orient_matrix_UB_33      0.0459206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1850
_reflns_number_total             1995
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+2.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H00J(0.5) H00K(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00F), C00H(H00J,H00K)
3.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E)
3.c Idealised Me refined as rotating group:
 C00G(H00G,H00H,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S01 S 0.62506(2) 0.92039(4) 0.30824(4) 0.02876(16) Uani 1 1 d . . . . .
O002 O 0.84889(5) 0.92306(14) 0.88541(15) 0.0399(3) Uani 1 1 d . . . . .
N003 N 0.72750(6) 0.75477(17) 0.78272(16) 0.0345(4) Uani 1 1 d . . . . .
C004 C 0.60133(6) 0.70666(17) 0.43865(17) 0.0247(4) Uani 1 1 d . . . . .
H004 H 0.6017 0.6366 0.5046 0.030 Uiso 1 1 calc R . . . .
C005 C 0.68218(6) 0.83024(17) 0.55955(17) 0.0248(4) Uani 1 1 d . . . . .
C006 C 0.63698(6) 0.81110(17) 0.45160(17) 0.0249(4) Uani 1 1 d . . . . .
C007 C 0.52547(7) 0.60258(17) 0.28055(17) 0.0244(3) Uani 1 1 d . . . . .
C008 C 0.56357(6) 0.71343(17) 0.31602(17) 0.0244(4) Uani 1 1 d . . . . .
C009 C 0.76731(7) 0.84318(17) 0.76296(18) 0.0269(4) Uani 1 1 d . . . . .
C00A C 0.76654(7) 0.92907(18) 0.6470(2) 0.0310(4) Uani 1 1 d . . . . .
H00A H 0.7944 0.9905 0.6381 0.037 Uiso 1 1 calc R . . . .
C00B C 0.57198(7) 0.82490(18) 0.23392(18) 0.0281(4) Uani 1 1 d . . . . .
C00C C 0.72343(7) 0.92215(18) 0.5440(2) 0.0308(4) Uani 1 1 d . . . . .
H00C H 0.7222 0.9790 0.4647 0.037 Uiso 1 1 calc R . . . .
C00D C 0.68622(7) 0.75070(19) 0.68360(19) 0.0336(4) Uani 1 1 d . . . . .
H00D H 0.6581 0.6910 0.6975 0.040 Uiso 1 1 calc R . . . .
C00E C 0.81240(7) 0.84226(19) 0.87679(19) 0.0316(4) Uani 1 1 d . . . . .
H00E H 0.8126 0.7751 0.9461 0.038 Uiso 1 1 calc R . . . .
C00F C 0.54523(7) 0.46079(18) 0.3106(2) 0.0332(4) Uani 1 1 d . . . . .
H00B H 0.5784 0.4435 0.2636 0.040 Uiso 1 1 calc R . . . .
H00F H 0.5520 0.4461 0.4132 0.040 Uiso 1 1 calc R . . . .
C00G C 0.54470(8) 0.8665(2) 0.0923(2) 0.0394(5) Uani 1 1 d . . . . .
H00G H 0.5137 0.9210 0.1085 0.059 Uiso 1 1 calc GR . . . .
H00H H 0.5332 0.7882 0.0384 0.059 Uiso 1 1 calc GR . . . .
H00I H 0.5697 0.9169 0.0391 0.059 Uiso 1 1 calc GR . . . .
C00H C 0.5000 0.3720(3) 0.2500 0.0460(7) Uani 1 2 d S T P . .
H00J H 0.5128 0.3151 0.1749 0.055 Uiso 0.5 1 calc R . . . .
H00K H 0.4872 0.3151 0.3251 0.055 Uiso 0.5 1 calc R . . . .


_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
S01 C006 1.7330(16) . ?
S01 C00B 1.7261(17) . ?
O002 C00E 1.208(2) . ?
N003 C009 1.343(2) . ?
N003 C00D 1.328(2) . ?
C004 H004 0.9300 . ?
C004 C006 1.364(2) . ?
C004 C008 1.425(2) . ?
C005 C006 1.462(2) . ?
C005 C00C 1.386(2) . ?
C005 C00D 1.399(3) . ?
C007 C007 1.344(3) 2_655 ?
C007 C008 1.475(2) . ?
C007 C00F 1.516(2) . ?
C008 C00B 1.374(2) . ?
C009 C00A 1.378(3) . ?
C009 C00E 1.483(2) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.384(3) . ?
C00B C00G 1.497(2) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F H00B 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00H 1.504(2) . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
C00H C00F 1.504(2) 2_655 ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?

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
C00B S01 C006 92.60(8) . . ?
C00D N003 C009 117.33(15) . . ?
C006 C004 H004 122.7 . . ?
C006 C004 C008 114.66(15) . . ?
C008 C004 H004 122.7 . . ?
C00C C005 C006 123.12(16) . . ?
C00C C005 C00D 116.80(15) . . ?
C00D C005 C006 120.05(15) . . ?
C004 C006 S01 109.78(12) . . ?
C004 C006 C005 128.17(15) . . ?
C005 C006 S01 121.89(13) . . ?
C007 C007 C008 131.20(9) 2_655 . ?
C007 C007 C00F 110.96(9) 2_655 . ?
C008 C007 C00F 117.80(14) . . ?
C004 C008 C007 121.06(15) . . ?
C00B C008 C004 111.62(15) . . ?
C00B C008 C007 126.98(15) . . ?
N003 C009 C00A 123.06(16) . . ?
N003 C009 C00E 114.74(15) . . ?
C00A C009 C00E 122.19(16) . . ?
C009 C00A H00A 120.7 . . ?
C009 C00A C00C 118.69(16) . . ?
C00C C00A H00A 120.7 . . ?
C008 C00B S01 111.33(12) . . ?
C008 C00B C00G 129.67(16) . . ?
C00G C00B S01 118.88(13) . . ?
C005 C00C H00C 120.1 . . ?
C00A C00C C005 119.75(17) . . ?
C00A C00C H00C 120.1 . . ?
N003 C00D C005 124.32(16) . . ?
N003 C00D H00D 117.8 . . ?
C005 C00D H00D 117.8 . . ?
O002 C00E C009 124.27(18) . . ?
O002 C00E H00E 117.9 . . ?
C009 C00E H00E 117.9 . . ?
C007 C00F H00B 110.7 . . ?
C007 C00F H00F 110.7 . . ?
H00B C00F H00F 108.8 . . ?
C00H C00F C007 105.04(15) . . ?
C00H C00F H00B 110.7 . . ?
C00H C00F H00F 110.7 . . ?
C00B C00G H00G 109.5 . . ?
C00B C00G H00H 109.5 . . ?
C00B C00G H00I 109.5 . . ?
H00G C00G H00H 109.5 . . ?
H00G C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?
C00F C00H C00F 107.8(2) 2_655 . ?
C00F C00H H00J 110.1 2_655 . ?
C00F C00H H00J 110.1 . . ?
C00F C00H H00K 110.1 2_655 . ?
C00F C00H H00K 110.1 . . ?
H00J C00H H00K 108.5 . . ?

_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 1.898
_oxdiff_exptl_absorpt_empirical_full_min 0.358
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C-PADTE
_database_code_depnum_ccdc_archive 'CCDC 1919654'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            C-PADTE
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N2 O2 S2'
_chemical_formula_sum            'C27 H22 N2 O2 S2'
_chemical_formula_weight         470.58
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     C4A-C5-MGCL2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.3150(13)
_cell_length_b                   12.4269(5)
_cell_length_c                   8.2043(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.884(5)
_cell_angle_gamma                90
_cell_volume                     2272.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1229
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.4700
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   0.651
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87233
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3604
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.741
_diffrn_reflns_theta_min         3.967
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -19.00   1.00    5.00    --  -39.95 -38.00  90.00   91
  2  ω   -113.00 -26.00   1.00    5.00    --  -39.95 -38.00-180.00   87
  3  ω     77.00 170.00   1.00    7.50    --  104.53  30.00  90.00   93
  4  ω     38.00 130.00   1.00    7.50    --  104.53 -45.00 -90.00   92
  5  ω     35.00 128.00   1.00    7.50    --  104.53 -61.00 120.00   93
  6  ω    101.00 178.00   1.00    7.50    --  104.53 125.00-120.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0171497000
_diffrn_orient_matrix_UB_12      0.0317074000
_diffrn_orient_matrix_UB_13      -0.1777539000
_diffrn_orient_matrix_UB_21      0.0656481000
_diffrn_orient_matrix_UB_22      -0.0155769000
_diffrn_orient_matrix_UB_23      -0.0451990000
_diffrn_orient_matrix_UB_31      -0.0131104000
_diffrn_orient_matrix_UB_32      -0.1188294000
_diffrn_orient_matrix_UB_33      -0.0415169000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1661
_reflns_number_total             2171
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2171
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+9.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1658
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H14A(0.5) H14B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C8(H8), C6(H6)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.43395(4) 0.10707(6) 0.38657(12) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.18012(12) 0.0114(2) 0.9289(4) 0.0485(7) Uani 1 1 d . . . . .
N1 N 0.26109(15) 0.2222(2) 0.7601(4) 0.0436(8) Uani 1 1 d . . . . .
C1 C 0.20020(16) 0.0986(3) 0.8976(5) 0.0394(9) Uani 1 1 d . . . . .
H1 H 0.1833 0.1585 0.9458 0.047 Uiso 1 1 calc R . . . .
C2 C 0.24985(16) 0.1172(3) 0.7878(4) 0.0343(8) Uani 1 1 d . . . . .
C3 C 0.28088(16) 0.0345(3) 0.7181(5) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.2718 -0.0368 0.7408 0.042 Uiso 1 1 calc R . . . .
C4 C 0.32581(15) 0.0592(3) 0.6137(4) 0.0327(8) Uani 1 1 d . . . . .
H4 H 0.3478 0.0046 0.5672 0.039 Uiso 1 1 calc R . . . .
C5 C 0.33773(15) 0.1663(3) 0.5790(4) 0.0322(8) Uani 1 1 d . . . . .
C7 C 0.38392(15) 0.2007(3) 0.4699(4) 0.0325(8) Uani 1 1 d . . . . .
C8 C 0.39502(16) 0.3034(3) 0.4260(5) 0.0380(9) Uani 1 1 d . . . . .
H8 H 0.3712 0.3607 0.4564 0.046 Uiso 1 1 calc R . . . .
C9 C 0.44576(16) 0.3172(3) 0.3299(5) 0.0355(8) Uani 1 1 d . . . . .
C10 C 0.4679(2) 0.2111(3) 0.2601(7) 0.0605(13) Uani 1 1 d . U . . .
C11 C 0.4379(2) 0.1985(3) 0.0729(6) 0.0638(13) Uani 1 1 d . U . . .
H11A H 0.4546 0.2517 0.0037 0.096 Uiso 1 1 calc GR . . . .
H11B H 0.3953 0.2084 0.0742 0.096 Uiso 1 1 calc GR . . . .
H11C H 0.4464 0.1280 0.0321 0.096 Uiso 1 1 calc GR . . . .
C12 C 0.47262(14) 0.4109(2) 0.2915(4) 0.0283(7) Uani 1 1 d . . . . .
C13 C 0.45215(15) 0.5242(3) 0.3221(5) 0.0342(8) Uani 1 1 d . . . . .
H13A H 0.4497 0.5374 0.4381 0.041 Uiso 1 1 calc R . . . .
H13B H 0.4131 0.5372 0.2684 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5000 0.5965(4) 0.2500 0.0390(12) Uani 1 2 d S T P . .
H14A H 0.4817 0.6422 0.1655 0.047 Uiso 0.5 1 calc R . . . .
H14B H 0.5183 0.6422 0.3345 0.047 Uiso 0.5 1 calc R . . . .
C6 C 0.30400(17) 0.2443(3) 0.6586(5) 0.0451(10) Uani 1 1 d . . . . .
H6 H 0.3123 0.3163 0.6387 0.054 Uiso 1 1 calc R . . . .


_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
S1 C7 1.773(3) . ?
S1 C10 1.844(4) . ?
O1 C1 1.205(5) . ?
N1 C2 1.350(5) . ?
N1 C6 1.329(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.481(5) . ?
C2 C3 1.379(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 C7 1.463(4) . ?
C5 C6 1.408(5) . ?
C7 C8 1.353(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.422(5) . ?
C9 C10 1.529(5) . ?
C9 C12 1.353(5) . ?
C10 C10 1.450(9) 2_655 ?
C10 C11 1.652(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C12 1.429(6) 2_655 ?
C12 C13 1.505(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.537(4) . ?
C14 C13 1.536(4) 2_655 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C6 H6 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
C7 S1 C10 92.37(17) . . ?
C6 N1 C2 116.8(3) . . ?
O1 C1 H1 117.7 . . ?
O1 C1 C2 124.5(4) . . ?
C2 C1 H1 117.7 . . ?
N1 C2 C1 113.8(3) . . ?
N1 C2 C3 123.3(3) . . ?
C3 C2 C1 122.9(3) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C7 123.6(3) . . ?
C4 C5 C6 116.9(3) . . ?
C6 C5 C7 119.5(3) . . ?
C5 C7 S1 121.4(3) . . ?
C8 C7 S1 112.9(2) . . ?
C8 C7 C5 125.6(3) . . ?
C7 C8 H8 122.5 . . ?
C7 C8 C9 115.1(3) . . ?
C9 C8 H8 122.5 . . ?
C8 C9 C10 112.6(3) . . ?
C12 C9 C8 127.4(3) . . ?
C12 C9 C10 120.0(3) . . ?
C9 C10 S1 104.2(3) . . ?
C9 C10 C11 107.8(4) . . ?
C10 C10 S1 120.0(4) 2_655 . ?
C10 C10 C9 112.5(3) 2_655 . ?
C10 C10 C11 104.5(5) 2_655 . ?
C11 C10 S1 107.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C12 120.68(19) . 2_655 ?
C9 C12 C13 128.6(3) . . ?
C12 C12 C13 110.69(17) 2_655 . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C12 C13 C14 105.1(3) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C13 C14 C13 108.4(4) 2_655 . ?
C13 C14 H14A 110.0 2_655 . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 2_655 . ?
H14A C14 H14B 108.4 . . ?
N1 C6 C5 124.5(3) . . ?
N1 C6 H6 117.7 . . ?
C5 C6 H6 117.7 . . ?

_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.771



_vrf_PLAT230_C-PADTE             
;
PROBLEM:  Hirshfeld Test Diff for    C10      --C11      .       16.2 s.u.  
RESPONSE: The terminal methyl group can rotate relatively free, hence it has
 larger anisotropic displacement parameters comparing with other atoms.                                           
;





####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2090
_database_code_depnum_ccdc_archive 'CCDC 1917234'
loop_
_audit_author_name
_audit_author_address
'wei zhangwen'
;Sun YatSen university
China
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            A2L3Cd2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H102 Cd2 N14 S6, 4(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C109 H111 Cd2 F12 N17 O12 S10'
_chemical_formula_weight         2624.54
_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 0.0181 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.54180(10)
_cell_length_b                   13.54180(10)
_cell_length_c                   66.0707(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12116.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12135
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.4630
_cell_measurement_theta_min      3.5100
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    5.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            33381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.446
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -35.75   0.75    8.00    --  -41.14  89.00  41.00   51
  2  ω      9.00  34.50   0.75    8.00    --   41.14 -89.00 -73.00   34
  3  ω    115.00 141.25   0.75   30.00    --  106.40  89.00  41.00   35
  4  ω     24.00  92.25   0.75   30.00    --  106.40 -89.00 -73.00   91
  5  ω   -128.00 -38.75   0.75    8.00    --  -41.14 178.00  30.00  119
  6  ω     94.00 178.00   0.75   30.00    --  106.40 125.00 -60.00  112
  7  ω     94.00 131.50   0.75   30.00    --  106.40 125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0234706000
_diffrn_orient_matrix_UB_12      0.0509570000
_diffrn_orient_matrix_UB_13      -0.0202899000
_diffrn_orient_matrix_UB_21      -0.1101707000
_diffrn_orient_matrix_UB_22      0.0039989000
_diffrn_orient_matrix_UB_23      0.0057645000
_diffrn_orient_matrix_UB_31      0.0160473000
_diffrn_orient_matrix_UB_32      0.1016255000
_diffrn_orient_matrix_UB_33      0.0099388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                10831
_reflns_number_total             11878
_reflns_odcompleteness_completeness 97.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.608
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         11878
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0978
_refine_ls_restrained_S_all      1.073
_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)+(0.1688P)²+51.3190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2706
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(2)
 0.13(2)
2. 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
3. Restrained distances
 N9-C56
 1.1 with sigma of 0.001
 C35-H35B = C35-H35A = C35-H35C = C35-H35D
 0.99 with sigma of 0.001
 H35B-C34 = H35A-C34 = H35C-C34 = H35D-C34
 2.046 with sigma of 0.01
 H35B-C36 = H35A-C36
 2.092 with sigma of 0.01
 H35B-H35A = H35C-H35D
 1.611 with sigma of 0.01
 C36-H36A = C36-H36B
 0.99 with sigma of 0.001
 H36A-C35 = H36B-C35
 2.092 with sigma of 0.01
 H36A-H36B
 1.611 with sigma of 0.01
 S5-O5 = S5-O6 = S5-O4 = S4-O1 = S4-O3 = S4-O2
 1.43 with sigma of 0.01
 F2-C51 = F3-C51 = F1-C51 = F5-C52 = F6-C52 = F4-C52
 1.34 with sigma of 0.01
 S5-C52 = S4-C51
 1.75 with sigma of 0.01
 O1-C51 = O2-C51 = O3-C51 = O4-C52 = O5-C52 = O6-C52
 2.51 with sigma of 0.01
 F1-S4 = F2-S4 = F3-S4 = F4-S5 = F5-S5 = F6-S5
 2.6 with sigma of 0.01
 C55-C56
 1.42 with sigma of 0.001
 N9-C55
 2.52 with sigma of 0.001
 C14-C13
 1.519 with sigma of 0.001
 S1-C13
 1.753 with sigma of 0.001
 S1-C10
 1.781 with sigma of 0.001
 C33-C32
 1.536 with sigma of 0.001
 S2-C32
 1.762 with sigma of 0.001
 S2-C29
 1.737 with sigma of 0.001
 C32-C31
 1.366 with sigma of 0.001
 C31-C30
 1.416 with sigma of 0.001
 C30-C29
 1.339 with sigma of 0.001
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O3-O1 \\sim O4-O5 \\sim O5-O6 \\sim O6-O4
 with sigma of 0.02
4. Rigid bond restraints
 C10, S1, C13, C12, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, S5, O4, O5, C52, F5, F4, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, C51, F2, F1, O1, S4, O2, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C32, C31, C30, S2, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
S1 \\sim C13 \\sim C12 \\sim C11 \\sim C10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
F6 \\sim F5 \\sim C52 \\sim F4 \\sim O4 \\sim S5 \\sim O6 \\sim O5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
O2 \\sim S4 \\sim O3 \\sim O1 \\sim C51 \\sim F3 \\sim F2 \\sim F1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C33 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim S2: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(S2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N9) = Uanis(C56) = Uanis(C55)
6. Others
 Fixed Sof: N9(0.5) H35C(0.5) H35D(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5)
 C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5)
7.a Riding coordinates:
 C33(H33A,H33B,H33C), C55(H55A,H55B,H55C)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C23(H23), C25(H25), C26(H26),
 C28(H28), C30(H30), C40(H40), C42(H42), C43(H43), C45(H45), C47(H47)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.84526(5) 0.49299(6) 0.41779(2) 0.0406(2) Uani 1 1 d . . . . .
S1 S 0.9019(7) 0.2253(4) 0.49397(6) 0.124(3) Uani 1 1 d D U . . .
S2 S 1.1639(4) 0.4186(8) 0.48020(8) 0.149(3) Uani 1 1 d D U . . .
S3 S 1.1252(3) 0.1617(3) 0.44090(8) 0.0776(12) Uani 1 1 d . . . . .
S4 S 0.4564(4) 0.2974(4) 0.39836(8) 0.0981(15) Uani 1 1 d D U . . .
S5 S 0.8041(5) 0.3753(4) 0.29416(8) 0.124(2) Uani 1 1 d D U . . .
F1 F 0.4216(10) 0.1579(9) 0.37331(14) 0.100(3) Uani 1 1 d D U . . .
F2 F 0.3212(10) 0.1631(13) 0.3998(3) 0.190(7) Uani 1 1 d D U . . .
F3 F 0.4702(15) 0.1098(9) 0.4037(2) 0.180(7) Uani 1 1 d D U . . .
F4 F 0.9039(12) 0.4863(11) 0.3187(2) 0.167(6) Uani 1 1 d D U . . .
F5 F 0.9245(13) 0.3278(13) 0.3228(2) 0.181(6) Uani 1 1 d D U . . .
F6 F 0.9935(9) 0.4067(14) 0.2971(2) 0.179(7) Uani 1 1 d D U . . .
O1 O 0.3895(13) 0.3572(11) 0.3870(2) 0.143(6) Uani 1 1 d D U . . .
O2 O 0.4364(9) 0.3040(11) 0.42013(14) 0.110(5) Uani 1 1 d D U . . .
O3 O 0.5553(8) 0.2962(12) 0.3921(2) 0.125(5) Uani 1 1 d D U . . .
O4 O 0.7268(10) 0.3833(9) 0.30874(19) 0.118(5) Uani 1 1 d D U . . .
O5 O 0.8048(15) 0.4594(12) 0.2801(2) 0.178(7) Uani 1 1 d D U . . .
O6 O 0.8218(14) 0.2835(10) 0.2851(3) 0.180(8) Uani 1 1 d D U . . .
N1 N 0.7441(8) 0.5911(8) 0.39419(14) 0.046(2) Uani 1 1 d . . . . .
N2 N 0.8765(7) 0.6508(7) 0.43025(13) 0.0403(19) Uani 1 1 d . . . . .
N3 N 0.8526(7) 0.4939(8) 0.45562(13) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.9178(7) 0.4494(7) 0.38670(14) 0.043(2) Uani 1 1 d . . . . .
N5 N 1.0261(7) 0.4797(8) 0.42071(14) 0.045(2) Uani 1 1 d . . . . .
N6 N 0.6887(7) 0.4324(8) 0.42578(15) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.8510(9) 0.3135(8) 0.42311(15) 0.052(2) Uani 1 1 d . . . . .
N8 N 0.4569(18) 0.7181(14) 0.3724(4) 0.133(9) Uani 1 1 d . . . . .
N9 N 1.2887(17) 0.648(3) 0.5263(4) 0.101(8) Uani 0.5 1 d D . . . .
C1 C 0.8017(10) 0.6765(9) 0.38608(17) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.7629 0.7069 0.3750 0.057 Uiso 1 1 calc R . . . .
H1B H 0.8633 0.6504 0.3800 0.057 Uiso 1 1 calc R . . . .
C2 C 0.8298(9) 0.7579(10) 0.40100(19) 0.048(3) Uani 1 1 d . . . . .
H2A H 0.8542 0.8155 0.3932 0.058 Uiso 1 1 calc R . . . .
H2B H 0.7695 0.7790 0.4083 0.058 Uiso 1 1 calc R . . . .
C3 C 0.9075(9) 0.7300(8) 0.41647(17) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.9680 0.7088 0.4093 0.052 Uiso 1 1 calc R . . . .
H3B H 0.9243 0.7892 0.4246 0.052 Uiso 1 1 calc R . . . .
C4 C 0.8748(9) 0.6666(10) 0.44871(17) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.8848 0.7319 0.4536 0.058 Uiso 1 1 calc R . . . .
C5 C 0.8576(10) 0.5856(10) 0.46337(19) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.8546(16) 0.5998(13) 0.4838(2) 0.076(5) Uani 1 1 d . . . . .
H6 H 0.8588 0.6652 0.4889 0.092 Uiso 1 1 calc R . . . .
C7 C 0.8457(19) 0.5234(13) 0.49712(19) 0.096(7) Uani 1 1 d . . . . .
H7 H 0.8385 0.5353 0.5112 0.116 Uiso 1 1 calc R . . . .
C8 C 0.8474(15) 0.4294(13) 0.48969(19) 0.077(5) Uani 1 1 d . . . . .
C9 C 0.8491(9) 0.4181(11) 0.46819(17) 0.049(3) Uani 1 1 d . . . . .
H9 H 0.8478 0.3533 0.4627 0.059 Uiso 1 1 calc R . . . .
C10 C 0.8498(15) 0.3390(8) 0.5023(2) 0.087(5) Uani 1 1 d D U . . .
C11 C 0.8284(10) 0.3334(13) 0.52238(18) 0.061(3) Uani 1 1 d . U . . .
H11 H 0.8060 0.3884 0.5300 0.073 Uiso 1 1 calc R . . . .
C12 C 0.8425(13) 0.2375(13) 0.5309(2) 0.069(4) Uani 1 1 d . U . . .
C13 C 0.880(2) 0.1702(11) 0.51754(15) 0.110(7) Uani 1 1 d D U . . .
C14 C 0.905(3) 0.0617(12) 0.5200(3) 0.130(11) Uani 1 1 d D . . . .
H14A H 0.9158 0.0319 0.5067 0.196 Uiso 1 1 calc GR . . . .
H14B H 0.8509 0.0277 0.5269 0.196 Uiso 1 1 calc GR . . . .
H14C H 0.9657 0.0554 0.5281 0.196 Uiso 1 1 calc GR . . . .
C15 C 0.8179(10) 0.2190(12) 0.5525(2) 0.060(4) Uani 1 1 d . . . . .
C16 C 0.8745(9) 0.1746(13) 0.56639(19) 0.062(4) Uani 1 1 d . . . . .
C17 C 0.8230(11) 0.1756(14) 0.5870(2) 0.070(4) Uani 1 1 d . . . . .
H17A H 0.8257 0.1098 0.5935 0.084 Uiso 1 1 calc R . . . .
H17B H 0.8533 0.2249 0.5961 0.084 Uiso 1 1 calc R . . . .
C18 C 0.7183(13) 0.2035(19) 0.5818(3) 0.101(8) Uani 1 1 d . . . . .
H18A H 0.6905 0.2484 0.5922 0.121 Uiso 1 1 calc R . . . .
H18B H 0.6761 0.1441 0.5809 0.121 Uiso 1 1 calc R . . . .
C19 C 0.7253(12) 0.2557(17) 0.5613(3) 0.089(7) Uani 1 1 d . . . . .
H19A H 0.6684 0.2384 0.5526 0.107 Uiso 1 1 calc R . . . .
H19B H 0.7274 0.3282 0.5630 0.107 Uiso 1 1 calc R . . . .
C20 C 0.7104(11) 0.5339(11) 0.37633(18) 0.055(3) Uani 1 1 d . . . . .
H20A H 0.6623 0.5749 0.3688 0.066 Uiso 1 1 calc R . . . .
H20B H 0.6744 0.4750 0.3813 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7875(11) 0.4999(10) 0.36175(17) 0.053(3) Uani 1 1 d . . . . .
H21A H 0.8271 0.5580 0.3576 0.064 Uiso 1 1 calc R . . . .
H21B H 0.7538 0.4749 0.3495 0.064 Uiso 1 1 calc R . . . .
C22 C 0.8584(11) 0.4199(10) 0.36917(18) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.8198 0.3604 0.3728 0.064 Uiso 1 1 calc R . . . .
H22B H 0.9034 0.4018 0.3579 0.064 Uiso 1 1 calc R . . . .
C23 C 1.0109(11) 0.4386(8) 0.38558(17) 0.048(3) Uani 1 1 d . . . . .
H23 H 1.0406 0.4211 0.3731 0.058 Uiso 1 1 calc R . . . .
C24 C 1.0736(9) 0.4532(8) 0.40385(18) 0.043(2) Uani 1 1 d . . . . .
C25 C 1.1741(9) 0.4289(9) 0.4038(2) 0.049(3) Uani 1 1 d . . . . .
H25 H 1.2063 0.4116 0.3915 0.059 Uiso 1 1 calc R . . . .
C26 C 1.2244(9) 0.4304(10) 0.4214(2) 0.052(3) Uani 1 1 d . . . . .
H26 H 1.2926 0.4142 0.4215 0.062 Uiso 1 1 calc R . . . .
C27 C 1.1766(9) 0.4559(10) 0.43941(18) 0.051(3) Uani 1 1 d . . . . .
C28 C 1.0782(9) 0.4825(11) 0.43790(17) 0.053(3) Uani 1 1 d . . . . .
H28 H 1.0456 0.5040 0.4498 0.064 Uiso 1 1 calc R . . . .
C29 C 1.2272(7) 0.4608(19) 0.45903(15) 0.101(4) Uani 1 1 d D U . . .
C30 C 1.3217(7) 0.4766(15) 0.46403(15) 0.077(4) Uani 1 1 d D U . . .
H30 H 1.3705 0.4910 0.4541 0.092 Uiso 1 1 calc R . . . .
C31 C 1.3448(8) 0.4707(17) 0.48490(15) 0.089(4) Uani 1 1 d D U . . .
C32 C 1.2670(8) 0.437(2) 0.49605(15) 0.127(4) Uani 1 1 d D U . . .
C33 C 1.2543(17) 0.426(3) 0.51906(16) 0.159(9) Uani 1 1 d D U . . .
H33A H 1.2097 0.4763 0.5247 0.238 Uiso 1 1 d R . . . .
H33B H 1.3190 0.4316 0.5256 0.238 Uiso 1 1 d R . . . .
H33C H 1.2269 0.3605 0.5214 0.238 Uiso 1 1 d R . . . .
C34 C 1.4408(9) 0.4939(8) 0.4934(2) 0.050(3) Uani 1 1 d D . . . .
C35 C 1.4916(11) 0.5875(10) 0.4874(2) 0.077(5) Uani 1 1 d D . . . .
H35C H 1.444(3) 0.6429(17) 0.4885(16) 0.092 Uiso 0.5 1 d DR . . A 2
H35D H 1.514(7) 0.582(4) 0.4732(5) 0.092 Uiso 0.5 1 d DR . . B 2
H35A H 1.483(2) 0.598(2) 0.4727(3) 0.092 Uiso 0.5 1 d DR . . C 1
H35B H 1.462(2) 0.6435(12) 0.4949(5) 0.092 Uiso 0.5 1 d DR . . D 1
C36 C 1.5977(16) 0.5693(14) 0.4931(3) 0.085(12) Uani 0.5 1 d D . . . .
H36A H 1.6389(17) 0.552(4) 0.4813(6) 0.102 Uiso 0.5 1 d DR . . . .
H36B H 1.6272(10) 0.6272(10) 0.5000 0.102 Uiso 1 2 d DRS T P . .
C37 C 0.6549(10) 0.6329(10) 0.4046(2) 0.053(3) Uani 1 1 d . . . . .
H37A H 0.6234 0.6807 0.3952 0.063 Uiso 1 1 calc R . . . .
H37B H 0.6774 0.6702 0.4166 0.063 Uiso 1 1 calc R . . . .
C38 C 0.5759(10) 0.5591(12) 0.4114(2) 0.060(3) Uani 1 1 d . . . . .
H38A H 0.5611 0.5141 0.4000 0.072 Uiso 1 1 calc R . . . .
H38B H 0.5148 0.5961 0.4146 0.072 Uiso 1 1 calc R . . . .
C39 C 0.6042(10) 0.4960(13) 0.4301(2) 0.062(3) Uani 1 1 d . . . . .
H39A H 0.6205 0.5401 0.4416 0.075 Uiso 1 1 calc R . . . .
H39B H 0.5471 0.4548 0.4341 0.075 Uiso 1 1 calc R . . . .
C40 C 0.6791(10) 0.3415(12) 0.42855(18) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.6153 0.3159 0.4314 0.069 Uiso 1 1 calc R . . . .
C41 C 0.7634(11) 0.2731(11) 0.42754(18) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.7532(11) 0.1756(10) 0.4318(2) 0.058(3) Uani 1 1 d . . . . .
H42 H 0.6893 0.1483 0.4338 0.069 Uiso 1 1 calc R . . . .
C43 C 0.8356(14) 0.1157(11) 0.4333(2) 0.071(4) Uani 1 1 d . . . . .
H43 H 0.8291 0.0479 0.4367 0.085 Uiso 1 1 calc R . . . .
C44 C 0.9292(10) 0.1572(9) 0.42971(19) 0.051(3) Uani 1 1 d . . . . .
C45 C 0.9287(11) 0.2568(10) 0.4241(2) 0.055(3) Uani 1 1 d . . . . .
H45 H 0.9905 0.2857 0.4207 0.066 Uiso 1 1 calc R . . . .
C46 C 1.0193(13) 0.1030(10) 0.4329(2) 0.059(4) Uani 1 1 d . . . . .
C47 C 1.0368(11) 0.0031(9) 0.43074(18) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.9879 -0.0425 0.4264 0.066 Uiso 1 1 calc R . . . .
C48 C 1.1369(12) -0.0253(9) 0.43575(19) 0.056(3) Uani 1 1 d . . . . .
C49 C 1.1921(12) 0.0537(11) 0.4421(3) 0.068(4) Uani 1 1 d . . . . .
C50 C 1.2992(14) 0.0553(12) 0.4480(4) 0.093(6) Uani 1 1 d . . . . .
H50A H 1.3261 0.1216 0.4457 0.139 Uiso 1 1 calc GR . . . .
H50B H 1.3357 0.0075 0.4397 0.139 Uiso 1 1 calc GR . . . .
H50C H 1.3057 0.0380 0.4623 0.139 Uiso 1 1 calc GR . . . .
C51 C 0.4147(10) 0.1767(8) 0.39307(18) 0.112(4) Uani 1 1 d D U . . .
C52 C 0.9110(9) 0.3993(11) 0.3085(2) 0.146(4) Uani 1 1 d D U . . .
C53 C 0.352(2) 0.5649(18) 0.3687(3) 0.104(7) Uani 1 1 d . . . . .
H53A H 0.3293 0.5576 0.3547 0.155 Uiso 1 1 calc GR . . . .
H53B H 0.2952 0.5703 0.3777 0.155 Uiso 1 1 calc GR . . . .
H53C H 0.3917 0.5072 0.3725 0.155 Uiso 1 1 calc GR . . . .
C54 C 0.4096(14) 0.6495(15) 0.3703(3) 0.077(4) Uani 1 1 d . . . . .
C55 C 1.1390(18) 0.653(3) 0.5037(4) 0.101(8) Uani 0.5 1 d D . . . .
H55A H 1.1508 0.6910 0.4913 0.151 Uiso 0.5 1 d R . . . .
H55B H 1.0853 0.6833 0.5114 0.151 Uiso 0.5 1 d R . . . .
H55C H 1.1208 0.5850 0.5001 0.151 Uiso 0.5 1 d R . . . .
C56 C 1.2242(18) 0.647(3) 0.5162(4) 0.101(8) Uani 0.5 1 d 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
Cd1 N1 2.464(9) . ?
Cd1 N2 2.329(10) . ?
Cd1 N3 2.502(9) . ?
Cd1 N4 2.352(9) . ?
Cd1 N5 2.462(10) . ?
Cd1 N6 2.334(10) . ?
Cd1 N7 2.456(11) . ?
S1 C10 1.7810(14) . ?
S1 C13 1.7530(14) . ?
S2 C29 1.7370(14) . ?
S2 C32 1.7620(14) . ?
S3 C46 1.722(15) . ?
S3 C49 1.722(16) . ?
S4 O1 1.426(10) . ?
S4 O2 1.466(9) . ?
S4 O3 1.401(10) . ?
S4 C51 1.764(9) . ?
S5 O4 1.426(9) . ?
S5 O5 1.469(10) . ?
S5 O6 1.402(10) . ?
S5 C52 1.761(10) . ?
F1 C51 1.333(11) . ?
F2 C51 1.354(11) . ?
F3 C51 1.370(12) . ?
F4 C52 1.360(12) . ?
F5 C52 1.362(12) . ?
F6 C52 1.353(11) . ?
N1 C1 1.494(17) . ?
N1 C20 1.484(16) . ?
N1 C37 1.500(16) . ?
N2 C3 1.468(14) . ?
N2 C4 1.239(15) . ?
N3 C5 1.346(18) . ?
N3 C9 1.320(16) . ?
N4 C22 1.465(15) . ?
N4 C23 1.271(18) . ?
N5 C24 1.335(15) . ?
N5 C28 1.338(15) . ?
N6 C39 1.461(19) . ?
N6 C40 1.250(19) . ?
N7 C41 1.339(18) . ?
N7 C45 1.30(2) . ?
N8 C54 1.14(2) . ?
N9 C56 1.1005(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.514(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.481(18) . ?
C5 C6 1.364(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.36(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(2) . ?
C8 C9 1.429(16) . ?
C8 C10 1.480(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.43(2) . ?
C12 C13 1.36(2) . ?
C12 C15 1.49(2) . ?
C13 C14 1.5190(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.337(19) . ?
C15 C19 1.47(2) . ?
C16 C17 1.529(18) . ?
C16 C48 1.456(19) 7_646 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.51(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.489(17) . ?
C24 C25 1.401(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.345(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(18) . ?
C27 C28 1.383(18) . ?
C27 C29 1.468(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.3390(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.4160(14) . ?
C31 C32 1.3660(14) . ?
C31 C34 1.451(16) . ?
C32 C33 1.5360(14) . ?
C33 H33A 0.9798 . ?
C33 H33B 0.9802 . ?
C33 H33C 0.9798 . ?
C34 C34 1.34(2) 7_646 ?
C34 C35 1.497(17) . ?
C35 H35C 0.9900(16) . ?
C35 H35D 0.9900(15) . ?
C35 H35A 0.9899(14) . ?
C35 H35B 0.9899(14) . ?
C35 C36 1.67(2) 7_646 ?
C35 C36 1.505(19) . ?
C36 C35 1.67(2) 7_646 ?
C36 C36 1.06(4) 7_646 ?
C36 H36A 0.9900(14) . ?
C36 H36B 0.9901(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.55(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40 0.9500 . ?
C40 C41 1.47(2) . ?
C41 C42 1.358(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.38(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.41(2) . ?
C44 C45 1.400(19) . ?
C44 C46 1.44(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.45(2) . ?
C48 C16 1.456(19) 7_646 ?
C48 C49 1.370(19) . ?
C49 C50 1.50(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.39(3) . ?
C55 H55A 0.9796 . ?
C55 H55B 0.9804 . ?
C55 H55C 0.9799 . ?
C55 C56 1.4205(15) . ?

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
N1 Cd1 N3 130.7(3) . . ?
N2 Cd1 N1 80.2(3) . . ?
N2 Cd1 N3 68.6(3) . . ?
N2 Cd1 N4 117.6(3) . . ?
N2 Cd1 N5 81.9(3) . . ?
N2 Cd1 N6 114.1(4) . . ?
N2 Cd1 N7 148.4(4) . . ?
N4 Cd1 N1 79.3(3) . . ?
N4 Cd1 N3 149.0(3) . . ?
N4 Cd1 N5 68.6(3) . . ?
N4 Cd1 N7 82.1(3) . . ?
N5 Cd1 N1 129.9(3) . . ?
N5 Cd1 N3 83.3(3) . . ?
N6 Cd1 N1 80.1(4) . . ?
N6 Cd1 N3 79.2(3) . . ?
N6 Cd1 N4 119.3(4) . . ?
N6 Cd1 N5 149.3(4) . . ?
N6 Cd1 N7 69.4(4) . . ?
N7 Cd1 N1 129.9(4) . . ?
N7 Cd1 N3 82.0(3) . . ?
N7 Cd1 N5 83.4(4) . . ?
C13 S1 C10 91.5(8) . . ?
C29 S2 C32 92.4(6) . . ?
C49 S3 C46 93.4(7) . . ?
O1 S4 O2 111.3(8) . . ?
O1 S4 C51 102.6(8) . . ?
O2 S4 C51 101.0(7) . . ?
O3 S4 O1 117.3(10) . . ?
O3 S4 O2 117.7(8) . . ?
O3 S4 C51 103.7(7) . . ?
O4 S5 O5 111.8(9) . . ?
O4 S5 C52 103.0(7) . . ?
O5 S5 C52 101.0(8) . . ?
O6 S5 O4 118.9(8) . . ?
O6 S5 O5 114.6(9) . . ?
O6 S5 C52 104.7(9) . . ?
C1 N1 Cd1 110.7(7) . . ?
C1 N1 C37 107.0(10) . . ?
C20 N1 Cd1 113.1(8) . . ?
C20 N1 C1 106.3(10) . . ?
C20 N1 C37 108.2(10) . . ?
C37 N1 Cd1 111.2(7) . . ?
C3 N2 Cd1 120.2(7) . . ?
C4 N2 Cd1 120.2(9) . . ?
C4 N2 C3 119.3(10) . . ?
C5 N3 Cd1 112.7(7) . . ?
C9 N3 Cd1 128.6(9) . . ?
C9 N3 C5 118.7(10) . . ?
C22 N4 Cd1 121.9(8) . . ?
C23 N4 Cd1 119.6(8) . . ?
C23 N4 C22 117.9(10) . . ?
C24 N5 Cd1 115.7(7) . . ?
C24 N5 C28 117.5(10) . . ?
C28 N5 Cd1 126.1(8) . . ?
C39 N6 Cd1 123.3(9) . . ?
C40 N6 Cd1 118.3(10) . . ?
C40 N6 C39 118.0(12) . . ?
C41 N7 Cd1 114.0(10) . . ?
C45 N7 Cd1 128.0(9) . . ?
C45 N7 C41 117.6(12) . . ?
N1 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
N1 C1 C2 117.3(10) . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115.4(10) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
N2 C3 C2 113.8(10) . . ?
N2 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 H4 119.4 . . ?
N2 C4 C5 121.2(13) . . ?
C5 C4 H4 119.4 . . ?
N3 C5 C4 116.3(11) . . ?
N3 C5 C6 120.3(13) . . ?
C6 C5 C4 123.2(13) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.3(16) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(13) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 C9 117.2(13) . . ?
C7 C8 C10 124.7(11) . . ?
C9 C8 C10 118.0(14) . . ?
N3 C9 C8 122.9(13) . . ?
N3 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C8 C10 S1 123.4(11) . . ?
C11 C10 S1 109.7(10) . . ?
C11 C10 C8 126.1(12) . . ?
C10 C11 H11 123.0 . . ?
C10 C11 C12 114.0(15) . . ?
C12 C11 H11 123.0 . . ?
C11 C12 C15 120.0(16) . . ?
C13 C12 C11 113.7(12) . . ?
C13 C12 C15 126.3(14) . . ?
C12 C13 S1 110.7(10) . . ?
C12 C13 C14 131.3(11) . . ?
C14 C13 S1 118.0(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 127.2(14) . . ?
C16 C15 C19 111.9(13) . . ?
C19 C15 C12 120.9(13) . . ?
C15 C16 C17 110.1(12) . . ?
C15 C16 C48 128.7(12) . 7_646 ?
C48 C16 C17 121.0(11) 7_646 . ?
C16 C17 H17A 111.1 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 C16 103.3(12) . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C17 C18 C19 105.0(12) . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C15 C19 C18 104.2(13) . . ?
C15 C19 H19A 110.9 . . ?
C15 C19 H19B 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
N1 C20 H20A 108.0 . . ?
N1 C20 H20B 108.0 . . ?
N1 C20 C21 117.3(12) . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.8(11) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
N4 C22 C21 114.0(10) . . ?
N4 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N4 C23 H23 119.9 . . ?
N4 C23 C24 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
N5 C24 C23 116.0(10) . . ?
N5 C24 C25 122.2(11) . . ?
C25 C24 C23 121.4(11) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.1(11) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C29 123.2(12) . . ?
C28 C27 C26 116.6(11) . . ?
C28 C27 C29 120.1(12) . . ?
N5 C28 C27 124.2(12) . . ?
N5 C28 H28 117.9 . . ?
C27 C28 H28 117.9 . . ?
C27 C29 S2 117.8(8) . . ?
C30 C29 S2 109.0(8) . . ?
C30 C29 C27 132.2(8) . . ?
C29 C30 H30 121.9 . . ?
C29 C30 C31 116.2(10) . . ?
C31 C30 H30 121.9 . . ?
C30 C31 C34 124.2(10) . . ?
C32 C31 C30 112.0(10) . . ?
C32 C31 C34 123.8(9) . . ?
C31 C32 S2 109.7(8) . . ?
C31 C32 C33 130.5(12) . . ?
C33 C32 S2 119.2(11) . . ?
C32 C33 H33A 112.6 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 H33C 106.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 C35 119.5(11) . . ?
C34 C34 C31 128.1(9) 7_646 . ?
C34 C34 C35 112.4(6) 7_646 . ?
C34 C35 H35C 108.9(16) . . ?
C34 C35 H35D 108.9(17) . . ?
C34 C35 H35A 109.2(16) . . ?
C34 C35 H35B 109.2(16) . . ?
C34 C35 C36 98.9(12) . 7_646 ?
C34 C35 C36 103.5(11) . . ?
H35C C35 H35D 108.8(14) . . ?
H35A C35 H35B 109.3(14) . . ?
C36 C35 H35C 137(5) . . ?
C36 C35 H35C 107(6) 7_646 . ?
C36 C35 H35D 123(6) 7_646 . ?
C36 C35 H35D 87(6) . . ?
C36 C35 H35A 145(2) 7_646 . ?
C36 C35 H35A 112.6(17) . . ?
C36 C35 H35B 79(2) 7_646 . ?
C36 C35 H35B 112.8(16) . . ?
C36 C35 C36 38.6(13) . 7_646 ?
C35 C36 C35 102.7(15) . 7_646 ?
C35 C36 H36A 120(4) 7_646 . ?
C35 C36 H36A 112.3(18) . . ?
C35 C36 H36B 100.2(17) 7_646 . ?
C35 C36 H36B 111.7(16) . . ?
C36 C36 C35 62.3(17) 7_646 7_646 ?
C36 C36 C35 79(2) 7_646 . ?
C36 C36 H36A 165.9(17) 7_646 . ?
C36 C36 H36B 57.7(14) 7_646 . ?
H36A C36 H36B 109.0(14) . . ?
N1 C37 H37A 108.1 . . ?
N1 C37 H37B 108.1 . . ?
N1 C37 C38 116.9(11) . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C37 C38 C39 115.1(12) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
N6 C39 C38 111.2(11) . . ?
N6 C39 H39A 109.4 . . ?
N6 C39 H39B 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N6 C40 H40 118.9 . . ?
N6 C40 C41 122.1(12) . . ?
C41 C40 H40 118.9 . . ?
N7 C41 C40 116.1(12) . . ?
N7 C41 C42 122.2(14) . . ?
C42 C41 C40 121.6(13) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(14) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(13) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C46 122.4(12) . . ?
C45 C44 C43 115.1(14) . . ?
C45 C44 C46 122.3(13) . . ?
N7 C45 C44 125.8(13) . . ?
N7 C45 H45 117.1 . . ?
C44 C45 H45 117.1 . . ?
C44 C46 S3 121.0(10) . . ?
C47 C46 S3 110.0(12) . . ?
C47 C46 C44 129.0(13) . . ?
C46 C47 H47 123.3 . . ?
C46 C47 C48 113.4(12) . . ?
C48 C47 H47 123.3 . . ?
C47 C48 C16 123.6(12) . 7_646 ?
C49 C48 C16 124.5(15) . 7_646 ?
C49 C48 C47 111.9(12) . . ?
C48 C49 S3 111.3(12) . . ?
C48 C49 C50 128.1(14) . . ?
C50 C49 S3 120.5(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F1 C51 S4 110.4(8) . . ?
F1 C51 F2 111.2(11) . . ?
F1 C51 F3 109.6(11) . . ?
F2 C51 S4 111.1(9) . . ?
F2 C51 F3 104.8(12) . . ?
F3 C51 S4 109.6(9) . . ?
F4 C52 S5 111.6(10) . . ?
F4 C52 F5 106.5(12) . . ?
F5 C52 S5 110.5(10) . . ?
F6 C52 S5 113.0(9) . . ?
F6 C52 F4 105.7(11) . . ?
F6 C52 F5 109.2(12) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N8 C54 C53 177(2) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 112.3 . . ?
C56 C55 H55B 108.7 . . ?
C56 C55 H55C 107.2 . . ?
N9 C56 C55 176(3) . . ?

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
Cd1 N1 C1 C2 -67.4(11) . . . . ?
Cd1 N1 C20 C21 -66.4(13) . . . . ?
Cd1 N1 C37 C38 -67.7(13) . . . . ?
Cd1 N2 C3 C2 64.7(12) . . . . ?
Cd1 N2 C4 C5 2.8(17) . . . . ?
Cd1 N3 C5 C4 -9.9(15) . . . . ?
Cd1 N3 C5 C6 175.0(14) . . . . ?
Cd1 N3 C9 C8 -175.6(12) . . . . ?
Cd1 N4 C22 C21 61.1(14) . . . . ?
Cd1 N4 C23 C24 0.1(14) . . . . ?
Cd1 N5 C24 C23 1.9(13) . . . . ?
Cd1 N5 C24 C25 -170.7(9) . . . . ?
Cd1 N5 C28 C27 166.9(10) . . . . ?
Cd1 N6 C39 C38 63.4(14) . . . . ?
Cd1 N6 C40 C41 1.9(16) . . . . ?
Cd1 N7 C41 C40 -0.1(13) . . . . ?
Cd1 N7 C41 C42 -177.2(10) . . . . ?
Cd1 N7 C45 C44 171.3(10) . . . . ?
S1 C10 C11 C12 -6(2) . . . . ?
S2 C29 C30 C31 -9(3) . . . . ?
S3 C46 C47 C48 0.4(15) . . . . ?
O1 S4 C51 F1 61.5(12) . . . . ?
O1 S4 C51 F2 -62.4(14) . . . . ?
O1 S4 C51 F3 -177.7(12) . . . . ?
O2 S4 C51 F1 176.5(10) . . . . ?
O2 S4 C51 F2 52.7(13) . . . . ?
O2 S4 C51 F3 -62.6(12) . . . . ?
O3 S4 C51 F1 -61.1(12) . . . . ?
O3 S4 C51 F2 175.0(13) . . . . ?
O3 S4 C51 F3 59.7(13) . . . . ?
O4 S5 C52 F4 -53.8(12) . . . . ?
O4 S5 C52 F5 64.5(12) . . . . ?
O4 S5 C52 F6 -172.8(12) . . . . ?
O5 S5 C52 F4 61.9(13) . . . . ?
O5 S5 C52 F5 -179.7(12) . . . . ?
O5 S5 C52 F6 -57.1(14) . . . . ?
O6 S5 C52 F4 -178.8(12) . . . . ?
O6 S5 C52 F5 -60.4(13) . . . . ?
O6 S5 C52 F6 62.2(14) . . . . ?
N1 C1 C2 C3 70.5(14) . . . . ?
N1 C20 C21 C22 68.9(17) . . . . ?
N1 C37 C38 C39 73.1(17) . . . . ?
N2 C4 C5 N3 5.5(19) . . . . ?
N2 C4 C5 C6 -179.6(16) . . . . ?
N3 C5 C6 C7 -1(3) . . . . ?
N4 C23 C24 N5 -1.4(16) . . . . ?
N4 C23 C24 C25 171.2(11) . . . . ?
N5 C24 C25 C26 1.3(18) . . . . ?
N6 C40 C41 N7 -1.2(18) . . . . ?
N6 C40 C41 C42 175.9(13) . . . . ?
N7 C41 C42 C43 5(2) . . . . ?
C1 N1 C20 C21 55.3(14) . . . . ?
C1 N1 C37 C38 171.2(11) . . . . ?
C1 C2 C3 N2 -63.3(14) . . . . ?
C3 N2 C4 C5 -171.4(11) . . . . ?
C4 N2 C3 C2 -121.1(12) . . . . ?
C4 C5 C6 C7 -175.2(19) . . . . ?
C5 N3 C9 C8 2(2) . . . . ?
C5 C6 C7 C8 5(4) . . . . ?
C6 C7 C8 C9 -6(3) . . . . ?
C6 C7 C8 C10 173(2) . . . . ?
C7 C8 C9 N3 2(3) . . . . ?
C7 C8 C10 S1 -153(2) . . . . ?
C7 C8 C10 C11 16(3) . . . . ?
C8 C10 C11 C12 -176.5(18) . . . . ?
C9 N3 C5 C4 172.1(12) . . . . ?
C9 N3 C5 C6 -3(2) . . . . ?
C9 C8 C10 S1 26(3) . . . . ?
C9 C8 C10 C11 -165.5(18) . . . . ?
C10 S1 C13 C12 -5(2) . . . . ?
C10 S1 C13 C14 177(2) . . . . ?
C10 C8 C9 N3 -176.2(15) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C15 -177.3(15) . . . . ?
C11 C12 C13 S1 2(2) . . . . ?
C11 C12 C13 C14 -180(3) . . . . ?
C11 C12 C15 C16 -131.1(19) . . . . ?
C11 C12 C15 C19 45(2) . . . . ?
C12 C15 C16 C17 177.1(16) . . . . ?
C12 C15 C16 C48 3(3) . . . 7_646 ?
C12 C15 C19 C18 168.4(18) . . . . ?
C13 S1 C10 C8 176.7(18) . . . . ?
C13 S1 C10 C11 6.2(17) . . . . ?
C13 C12 C15 C16 48(3) . . . . ?
C13 C12 C15 C19 -135(2) . . . . ?
C15 C12 C13 S1 -177.7(14) . . . . ?
C15 C12 C13 C14 1(4) . . . . ?
C15 C16 C17 C18 14(2) . . . . ?
C16 C15 C19 C18 -15(2) . . . . ?
C16 C17 C18 C19 -22(2) . . . . ?
C16 C48 C49 S3 175.4(11) 7_646 . . . ?
C16 C48 C49 C50 0(3) 7_646 . . . ?
C17 C18 C19 C15 23(3) . . . . ?
C19 C15 C16 C17 1(2) . . . . ?
C19 C15 C16 C48 -173.8(18) . . . 7_646 ?
C20 N1 C1 C2 169.4(10) . . . . ?
C20 N1 C37 C38 57.1(15) . . . . ?
C20 C21 C22 N4 -61.2(17) . . . . ?
C22 N4 C23 C24 -171.1(10) . . . . ?
C23 N4 C22 C21 -127.9(13) . . . . ?
C23 C24 C25 C26 -170.8(11) . . . . ?
C24 N5 C28 C27 -3(2) . . . . ?
C24 C25 C26 C27 0.1(19) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C25 C26 C27 C29 -178.9(15) . . . . ?
C26 C27 C28 N5 4(2) . . . . ?
C26 C27 C29 S2 -141.2(15) . . . . ?
C26 C27 C29 C30 25(4) . . . . ?
C27 C29 C30 C31 -177(2) . . . . ?
C28 N5 C24 C23 172.5(11) . . . . ?
C28 N5 C24 C25 0.0(18) . . . . ?
C28 C27 C29 S2 42(3) . . . . ?
C28 C27 C29 C30 -151(3) . . . . ?
C29 S2 C32 C31 -2(2) . . . . ?
C29 S2 C32 C33 171(3) . . . . ?
C29 C27 C28 N5 -179.6(15) . . . . ?
C29 C30 C31 C32 8(3) . . . . ?
C29 C30 C31 C34 -174(2) . . . . ?
C30 C31 C32 S2 -3(3) . . . . ?
C30 C31 C32 C33 -174(3) . . . . ?
C30 C31 C34 C34 -132(2) . . . 7_646 ?
C30 C31 C34 C35 48(3) . . . . ?
C31 C34 C35 C36 -161.4(14) . . . . ?
C31 C34 C35 C36 159.6(15) . . . 7_646 ?
C32 S2 C29 C27 175(2) . . . . ?
C32 S2 C29 C30 6(2) . . . . ?
C32 C31 C34 C34 45(4) . . . 7_646 ?
C32 C31 C34 C35 -135(2) . . . . ?
C34 C31 C32 S2 179.4(18) . . . . ?
C34 C31 C32 C33 8(5) . . . . ?
C34 C34 C35 C36 19(2) 7_646 . . . ?
C34 C34 C35 C36 -21(2) 7_646 . . 7_646 ?
C34 C35 C36 C35 -29.3(10) . . . 7_646 ?
C34 C35 C36 C36 -87.4(15) . . . 7_646 ?
C36 C35 C36 C35 58.1(14) 7_646 . . 7_646 ?
C37 N1 C1 C2 54.0(13) . . . . ?
C37 N1 C20 C21 169.9(11) . . . . ?
C37 C38 C39 N6 -63.7(17) . . . . ?
C39 N6 C40 C41 -170.8(11) . . . . ?
C40 N6 C39 C38 -124.3(14) . . . . ?
C40 C41 C42 C43 -171.5(13) . . . . ?
C41 N7 C45 C44 -1(2) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C42 C43 C44 C46 173.6(14) . . . . ?
C43 C44 C45 N7 4(2) . . . . ?
C43 C44 C46 S3 -147.0(12) . . . . ?
C43 C44 C46 C47 32(2) . . . . ?
C44 C46 C47 C48 -178.8(13) . . . . ?
C45 N7 C41 C40 173.3(11) . . . . ?
C45 N7 C41 C42 -3.7(19) . . . . ?
C45 C44 C46 S3 28.6(19) . . . . ?
C45 C44 C46 C47 -152.2(14) . . . . ?
C46 S3 C49 C48 2.5(14) . . . . ?
C46 S3 C49 C50 178.1(18) . . . . ?
C46 C44 C45 N7 -171.8(13) . . . . ?
C46 C47 C48 C16 -176.6(13) . . . 7_646 ?
C46 C47 C48 C49 1.5(18) . . . . ?
C47 C48 C49 S3 -2.7(18) . . . . ?
C47 C48 C49 C50 -177.9(19) . . . . ?
C48 C16 C17 C18 -171.1(18) 7_646 . . . ?
C49 S3 C46 C44 177.7(13) . . . . ?
C49 S3 C46 C47 -1.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.021
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(2)
2 0.13(2)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Efflorescent,Light-sensitive
