#------------------------------------------------------------------------------
#$Date: 2019-11-26 01:49:33 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/23/4132338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4132338
loop_
_publ_author_name
'Williams, Derek E.'
'Martin, Corey R.'
'Dolgopolova, Ekaterina A.'
'Swifton, Anton'
'Godfrey, Danielle C.'
'Ejegbavwo, Otega A.'
'Pellechia, Perry J.'
'Smith, Mark D.'
'Shustova, Natalia B.'
_publ_section_title
;
 Flipping the Switch: Fast Photoisomerization in a Confined Environment.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7611
_journal_page_last               7622
_journal_paper_doi               10.1021/jacs.8b02994
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         '0.5(C106 H76 N4 O16 S4 Zn4)'
_chemical_formula_sum            'C53 H38 N2 O8 S2 Zn2'
_chemical_formula_weight         1025.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.054(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   19.9556(11)
_cell_length_b                   22.8307(14)
_cell_length_c                   21.9438(12)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     9995.9(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 v2016.5-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.730
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0628 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9643.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       block
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.196(10)
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         21209
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0484P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14687
_reflns_number_total             21209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02994_si_005.cif
_cod_data_source_block           ead_3_34_1_sq
_cod_database_code               4132338
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.893
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.804(10)
 0.196(10)
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
 C15-C14 = C12-C11 = C37-C36
 1.54 with sigma of 0.01
 C38_$1-C37 = C38-C37 = C38-C37_$1 = C38_$1-C37_$1 = C14-C13 = C13-C12
 1.54 with sigma of 0.01
 C23-C15 \\sim C8-C11 \\sim C36-C33
 with sigma of 0.01
4. Rigid bond restraints
 C33, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
6. Others
 Fixed Sof: H37A(0.5) H37B(0.5) H37C(0.5) H37D(0.5) C38(0.5) H38B(0.5)
7.a Riding coordinates:
 C37(H37A,H37B,H37C,H37D), C38(H38A,H38B)
7.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C16(H16), C17(H17), C19(H19),
 C20(H20), C22(H22), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49),
  C51(H51), C52(H52), C55(H55), C56(H56), C58(H58), C59(H59), C62(H62),
 C63(H63), C65(H65), C66(H66), C26(H26), C27(H27), C29(H29), C30(H30), C32(H32),
  C69(H69), C70(H70), C72(H72), C73(H73), C76(H76), C77(H77), C79(H79), C80(H80)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Zn1 Zn 0.23477(2) 0.51745(2) 0.21444(2) 0.03013(13) Uani 1 1 d . . .
Zn2 Zn 0.23596(2) 0.51742(2) 0.34825(2) 0.03032(13) Uani 1 1 d . . .
S1 S 0.13442(8) 0.48819(9) 0.89316(7) 0.0852(6) Uani 1 1 d . . .
S2 S 0.28424(7) 0.51815(9) 0.68273(6) 0.0648(4) Uani 1 1 d . . .
O1 O 0.29107(17) 0.44660(15) 0.23380(16) 0.0433(9) Uani 1 1 d . . .
O2 O 0.31252(17) 0.46034(15) 0.33299(16) 0.0414(9) Uani 1 1 d . . .
O3 O 0.67596(17) 0.08838(15) 0.22695(18) 0.0505(10) Uani 1 1 d . . .
O4 O 0.65927(18) 0.07234(17) 0.32612(17) 0.0525(11) Uani 1 1 d . . .
O5 O 0.31526(18) 0.56984(16) 0.23544(18) 0.0531(11) Uani 1 1 d . . .
O6 O 0.29714(19) 0.58554(16) 0.33475(19) 0.0523(11) Uani 1 1 d . . .
O7 O 0.65157(16) 0.96629(15) 0.23187(15) 0.0423(9) Uani 1 1 d . . .
O8 O 0.67295(18) 0.94896(15) 0.33001(16) 0.0473(10) Uani 1 1 d . . .
N1 N 0.23071(18) 0.50649(18) 1.12357(16) 0.0369(11) Uani 1 1 d . . .
N2 N 0.23373(17) 0.5102(2) 0.43956(16) 0.0397(10) Uani 1 1 d . . .
C1 C 0.1820(3) 0.5307(2) 1.0903(2) 0.0552(15) Uani 1 1 d . . .
H1 H 0.154888 0.559584 1.109050 0.066 Uiso 1 1 calc R . .
C2 C 0.1682(3) 0.5168(3) 1.0306(2) 0.0611(15) Uani 1 1 d . . .
H2 H 0.133522 0.536556 1.008619 0.073 Uiso 1 1 calc R . .
C3 C 0.2067(3) 0.4722(3) 1.0021(2) 0.0529(14) Uani 1 1 d . . .
C4 C 0.2576(2) 0.4493(2) 1.0372(2) 0.0466(14) Uani 1 1 d . . .
H4 H 0.286561 0.421026 1.019915 0.056 Uiso 1 1 calc R . .
C5 C 0.2680(2) 0.4658(2) 1.0960(2) 0.0384(12) Uani 1 1 d . . .
H5 H 0.303336 0.447729 1.118707 0.046 Uiso 1 1 calc R . .
C6 C 0.1923(3) 0.4539(3) 0.9406(3) 0.0639(18) Uani 1 1 d . . .
C7 C 0.2187(3) 0.4062(3) 0.9091(2) 0.0625(17) Uani 1 1 d . . .
H7 H 0.250166 0.379928 0.927161 0.075 Uiso 1 1 calc R . .
C8 C 0.1959(3) 0.4002(3) 0.8499(3) 0.0731(19) Uani 1 1 d D . .
C9 C 0.1473(3) 0.4415(3) 0.8344(2) 0.075(2) Uani 1 1 d . . .
C10 C 0.1096(3) 0.4478(3) 0.7749(2) 0.089(2) Uani 1 1 d . . .
H10A H 0.062395 0.456217 0.782727 0.133 Uiso 1 1 calc GR . .
H10B H 0.112958 0.411269 0.751665 0.133 Uiso 1 1 calc GR . .
H10C H 0.128904 0.479964 0.751416 0.133 Uiso 1 1 calc GR . .
C11 C 0.2212(3) 0.3545(3) 0.8110(3) 0.0753(19) Uani 1 1 d D . .
C12 C 0.2144(4) 0.2900(3) 0.8277(3) 0.106(3) Uani 1 1 d D . .
H12A H 0.167559 0.276496 0.822214 0.127 Uiso 1 1 calc R . .
H12B H 0.229032 0.282917 0.870466 0.127 Uiso 1 1 calc R . .
C13 C 0.2609(4) 0.2591(3) 0.7830(3) 0.111(3) Uani 1 1 d D . .
H13A H 0.242875 0.220179 0.771467 0.133 Uiso 1 1 calc R . .
H13B H 0.306291 0.253990 0.801254 0.133 Uiso 1 1 calc R . .
C14 C 0.2629(4) 0.3001(3) 0.7271(3) 0.081(2) Uani 1 1 d D . .
H14A H 0.307980 0.300128 0.708893 0.097 Uiso 1 1 calc R . .
H14B H 0.229503 0.288044 0.695645 0.097 Uiso 1 1 calc R . .
C15 C 0.2459(3) 0.3610(3) 0.7529(3) 0.0730(19) Uani 1 1 d D . .
C16 C 0.2562(3) 0.5492(3) 0.4800(3) 0.0654(17) Uani 1 1 d . . .
H16 H 0.268902 0.586706 0.465554 0.079 Uiso 1 1 calc R . .
C17 C 0.2622(3) 0.5383(2) 0.5423(3) 0.0640(18) Uani 1 1 d . . .
H17 H 0.279179 0.567594 0.569137 0.077 Uiso 1 1 calc R . .
C18 C 0.2432(2) 0.4844(3) 0.5647(2) 0.0485(15) Uani 1 1 d . . .
C19 C 0.2186(3) 0.4440(3) 0.5241(2) 0.0583(16) Uani 1 1 d . . .
H19 H 0.203235 0.407084 0.538169 0.070 Uiso 1 1 calc R . .
C20 C 0.2160(3) 0.4568(3) 0.4627(2) 0.0530(15) Uani 1 1 d . . .
H20 H 0.201226 0.427179 0.435094 0.064 Uiso 1 1 calc R . .
C21 C 0.2511(3) 0.4699(3) 0.6290(2) 0.0587(16) Uani 1 1 d . . .
C22 C 0.2411(3) 0.4161(3) 0.6559(2) 0.0592(17) Uani 1 1 d . . .
H22 H 0.225485 0.382939 0.633766 0.071 Uiso 1 1 calc R . .
C23 C 0.2561(3) 0.4143(3) 0.7196(2) 0.0599(16) Uani 1 1 d D . .
C24 C 0.2815(3) 0.4662(3) 0.7398(2) 0.0566(15) Uani 1 1 d . . .
C25 C 0.3064(3) 0.4851(3) 0.8030(2) 0.0687(18) Uani 1 1 d . . .
H25A H 0.349553 0.505185 0.799474 0.103 Uiso 1 1 calc GR . .
H25B H 0.311842 0.450556 0.829050 0.103 Uiso 1 1 calc GR . .
H25C H 0.273711 0.511801 0.820918 0.103 Uiso 1 1 calc GR . .
C39 C 0.3207(2) 0.4344(2) 0.2832(2) 0.0314(12) Uani 1 1 d . . .
C40 C 0.3667(2) 0.3830(2) 0.2820(2) 0.0351(13) Uani 1 1 d . . .
C41 C 0.3775(3) 0.3528(2) 0.2297(2) 0.0479(14) Uani 1 1 d . . .
H41 H 0.354608 0.364294 0.193241 0.057 Uiso 1 1 calc R . .
C42 C 0.4215(3) 0.3052(2) 0.2284(3) 0.0466(14) Uani 1 1 d . . .
H42 H 0.427717 0.284624 0.191334 0.056 Uiso 1 1 calc R . .
C43 C 0.4558(3) 0.2879(2) 0.2798(3) 0.0453(15) Uani 1 1 d . . .
C44 C 0.4444(3) 0.3188(2) 0.3340(3) 0.0516(16) Uani 1 1 d . . .
H44 H 0.466857 0.307077 0.370588 0.062 Uiso 1 1 calc R . .
C45 C 0.4013(3) 0.3653(2) 0.3350(2) 0.0457(15) Uani 1 1 d . . .
H45 H 0.394871 0.385974 0.372010 0.055 Uiso 1 1 calc R . .
C46 C 0.6488(2) 0.0978(2) 0.2767(3) 0.0446(15) Uani 1 1 d . . .
C47 C 0.5967(3) 0.1476(2) 0.2777(3) 0.0470(16) Uani 1 1 d . . .
C48 C 0.5849(3) 0.1783(3) 0.2260(3) 0.072(2) Uani 1 1 d . . .
H48 H 0.607488 0.168611 0.189584 0.087 Uiso 1 1 calc R . .
C49 C 0.5377(3) 0.2259(3) 0.2267(3) 0.076(2) Uani 1 1 d . . .
H49 H 0.530194 0.248655 0.190966 0.091 Uiso 1 1 calc R . .
C50 C 0.5030(3) 0.2388(2) 0.2793(3) 0.0441(14) Uani 1 1 d . . .
C51 C 0.5198(3) 0.2062(3) 0.3308(3) 0.0575(17) Uani 1 1 d . . .
H51 H 0.498895 0.215568 0.368115 0.069 Uiso 1 1 calc R . .
C52 C 0.5650(3) 0.1612(3) 0.3304(3) 0.0608(18) Uani 1 1 d . . .
H52 H 0.574200 0.139527 0.366569 0.073 Uiso 1 1 calc R . .
C53 C 0.3247(3) 0.5969(3) 0.2846(3) 0.0459(15) Uani 1 1 d . . .
C54 C 0.3722(3) 0.6477(2) 0.2831(3) 0.0448(15) Uani 1 1 d . . .
C55 C 0.4066(3) 0.6608(2) 0.2317(3) 0.0506(16) Uani 1 1 d . . .
H55 H 0.402255 0.636930 0.196383 0.061 Uiso 1 1 calc R . .
C56 C 0.4482(3) 0.7099(3) 0.2320(3) 0.0616(18) Uani 1 1 d . . .
H56 H 0.471838 0.719063 0.196051 0.074 Uiso 1 1 calc R . .
C57 C 0.4563(3) 0.7455(3) 0.2820(3) 0.0489(16) Uani 1 1 d . . .
C58 C 0.4199(3) 0.7327(3) 0.3330(3) 0.087(3) Uani 1 1 d . . .
H58 H 0.423485 0.757406 0.367717 0.105 Uiso 1 1 calc R . .
C59 C 0.3786(3) 0.6849(3) 0.3344(3) 0.073(2) Uani 1 1 d . . .
H59 H 0.353996 0.676703 0.370048 0.087 Uiso 1 1 calc R . .
C60 C 0.6419(2) 0.9385(2) 0.2813(2) 0.0323(12) Uani 1 1 d . . .
C61 C 0.5927(3) 0.8906(2) 0.2815(2) 0.0399(14) Uani 1 1 d . . .
C62 C 0.5592(3) 0.8740(3) 0.2277(2) 0.0518(16) Uani 1 1 d . . .
H62 H 0.567605 0.894312 0.190785 0.062 Uiso 1 1 calc R . .
C63 C 0.5138(3) 0.8280(3) 0.2280(3) 0.0626(18) Uani 1 1 d . . .
H63 H 0.490058 0.817989 0.191533 0.075 Uiso 1 1 calc R . .
C64 C 0.5028(3) 0.7962(3) 0.2810(2) 0.0519(17) Uani 1 1 d . . .
C65 C 0.5350(4) 0.8137(3) 0.3335(3) 0.087(3) Uani 1 1 d . . .
H65 H 0.526247 0.794215 0.370783 0.104 Uiso 1 1 calc R . .
C66 C 0.5801(4) 0.8596(3) 0.3325(3) 0.083(3) Uani 1 1 d . . .
H66 H 0.603277 0.869729 0.369181 0.100 Uiso 1 1 calc R . .
Zn3 Zn 0.50065(2) 0.43207(2) 0.06671(2) 0.02759(13) Uani 1 1 d . . .
S3 S 0.57522(7) 0.43509(10) 0.39641(6) 0.0734(5) Uani 1 1 d . . .
O9 O 0.44066(17) 0.36160(15) -0.05307(17) 0.0437(10) Uani 1 1 d . . .
O10 O 0.42008(16) 0.38002(15) 0.04511(16) 0.0398(9) Uani 1 1 d . . .
O11 O 0.05801(15) 0.00234(13) -0.04928(14) 0.0331(9) Uani 1 1 d . . .
O12 O 0.08199(15) -0.01506(14) 0.04941(15) 0.0350(9) Uani 1 1 d . . .
N3 N 0.50283(17) 0.4387(2) 0.15844(16) 0.0325(9) Uani 1 1 d . . .
C26 C 0.5425(2) 0.4064(2) 0.1948(2) 0.0436(14) Uani 1 1 d . . .
H26 H 0.564687 0.373634 0.177628 0.052 Uiso 1 1 calc R . .
C27 C 0.5529(3) 0.4177(3) 0.2544(2) 0.0558(17) Uani 1 1 d . . .
H27 H 0.582603 0.393588 0.277633 0.067 Uiso 1 1 calc R . .
C28 C 0.5218(2) 0.4628(3) 0.2818(2) 0.0452(14) Uani 1 1 d . . .
C29 C 0.4772(2) 0.4954(2) 0.2458(2) 0.0471(15) Uani 1 1 d . . .
H29 H 0.452588 0.526694 0.263091 0.057 Uiso 1 1 calc R . .
C30 C 0.4692(2) 0.4819(2) 0.1848(2) 0.0401(13) Uani 1 1 d . . .
H30 H 0.438583 0.504335 0.160746 0.048 Uiso 1 1 calc R . .
C31 C 0.5328(3) 0.4806(3) 0.3454(2) 0.0518(15) Uani 1 1 d . . .
C32 C 0.5153(3) 0.5291(3) 0.3717(2) 0.069(2) Uani 1 1 d . . .
H32 H 0.491378 0.558710 0.350082 0.083 Uiso 1 1 calc R . .
C33 C 0.5343(4) 0.5362(3) 0.4364(3) 0.076(2) Uani 1 1 d D U .
C34 C 0.5681(3) 0.4866(4) 0.4557(3) 0.079(2) Uani 1 1 d . . .
C35 C 0.5967(3) 0.4715(4) 0.5173(2) 0.091(3) Uani 1 1 d . . .
H35A H 0.570419 0.439733 0.535132 0.137 Uiso 1 1 calc GR . .
H35B H 0.595024 0.505977 0.543793 0.137 Uiso 1 1 calc GR . .
H35C H 0.643332 0.458785 0.513319 0.137 Uiso 1 1 calc GR . .
C36 C 0.5156(5) 0.5848(4) 0.4741(3) 0.112(3) Uani 1 1 d D U .
C37 C 0.5252(7) 0.6458(4) 0.4492(4) 0.173(5) Uani 1 1 d D U .
H37A H 0.494194 0.654446 0.416447 0.207 Uiso 0.5 1 d R . .
H37B H 0.570033 0.652576 0.435847 0.207 Uiso 0.5 1 d R . .
H37C H 0.509854 0.649556 0.407677 0.207 Uiso 0.5 1 d R . .
H37D H 0.571194 0.657826 0.452217 0.207 Uiso 0.5 1 d R . .
C38 C 0.5213(9) 0.6817(7) 0.5084(5) 0.144(8) Uani 0.5 1 d D U .
H38A H 0.499998 0.716973 0.500000 0.173 Uiso 1 2 d RS T P
H38B H 0.562428 0.692293 0.528990 0.173 Uiso 0.5 1 d R . .
C67 C 0.4114(3) 0.3510(2) -0.0037(3) 0.0388(14) Uani 1 1 d . . .
C68 C 0.3643(3) 0.3016(2) -0.0033(3) 0.0426(15) Uani 1 1 d . . .
C69 C 0.3552(3) 0.2651(2) -0.0534(3) 0.0530(17) Uani 1 1 d . . .
H69 H 0.378867 0.272970 -0.089664 0.064 Uiso 1 1 calc R . .
C70 C 0.3129(3) 0.2182(2) -0.0516(3) 0.0516(16) Uani 1 1 d . . .
H70 H 0.308705 0.193486 -0.086235 0.062 Uiso 1 1 calc R . .
C71 C 0.2763(3) 0.2059(3) -0.0008(3) 0.0462(15) Uani 1 1 d . . .
C72 C 0.2833(3) 0.2417(3) 0.0505(3) 0.0530(17) Uani 1 1 d . . .
H72 H 0.258814 0.233477 0.086211 0.064 Uiso 1 1 calc R . .
C73 C 0.3263(3) 0.2891(3) 0.0489(3) 0.0532(17) Uani 1 1 d . . .
H73 H 0.330328 0.313815 0.083613 0.064 Uiso 1 1 calc R . .
C74 C 0.0890(2) 0.0124(3) 0.0013(2) 0.0312(12) Uani 1 1 d . . .
C75 C 0.1377(2) 0.0630(2) 0.0013(2) 0.0329(13) Uani 1 1 d . . .
C76 C 0.1477(3) 0.0946(2) -0.0527(2) 0.0393(14) Uani 1 1 d . . .
H76 H 0.123901 0.084224 -0.089025 0.047 Uiso 1 1 calc R . .
C77 C 0.1921(3) 0.1408(3) -0.0527(2) 0.0474(15) Uani 1 1 d . . .
H77 H 0.198119 0.162512 -0.089062 0.057 Uiso 1 1 calc R . .
C78 C 0.2284(3) 0.1562(2) -0.0003(3) 0.0403(14) Uani 1 1 d . . .
C79 C 0.2178(2) 0.1235(2) 0.0523(2) 0.0401(14) Uani 1 1 d . . .
H79 H 0.241493 0.133365 0.088842 0.048 Uiso 1 1 calc R . .
C80 C 0.1738(2) 0.0775(2) 0.0522(2) 0.0361(13) Uani 1 1 d . . .
H80 H 0.168445 0.055233 0.088402 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 Zn2 78.12(10) . .
O1 Zn1 O3 159.94(15) . 3_455
O1 Zn1 O5 89.39(15) . .
O1 Zn1 O7 87.36(14) . 3_445
O3 Zn1 Zn2 81.86(11) 3_455 .
O3 Zn1 O5 87.51(15) 3_455 .
O3 Zn1 O7 87.55(15) 3_455 3_445
O5 Zn1 Zn2 77.48(11) . .
O5 Zn1 O7 156.29(14) . 3_445
O7 Zn1 Zn2 78.86(9) 3_445 .
N1 Zn1 Zn2 172.59(12) 1_554 .
N1 Zn1 O1 96.99(15) 1_554 .
N1 Zn1 O3 102.81(16) 1_554 3_455
N1 Zn1 O5 108.24(15) 1_554 .
N1 Zn1 O7 95.47(14) 1_554 3_445
O2 Zn2 Zn1 80.12(10) . .
O2 Zn2 O8 86.51(15) . 3_445
O4 Zn2 Zn1 76.61(11) 3_455 .
O4 Zn2 O2 156.71(14) 3_455 .
O4 Zn2 O8 88.12(15) 3_455 3_445
O6 Zn2 Zn1 81.12(12) . .
O6 Zn2 O2 90.65(14) . .
O6 Zn2 O4 86.78(16) . 3_455
O6 Zn2 O8 160.18(15) . 3_445
O6 Zn2 N2 103.64(17) . .
O8 Zn2 Zn1 79.08(10) 3_445 .
N2 Zn2 Zn1 175.00(14) . .
N2 Zn2 O2 98.12(15) . .
N2 Zn2 O4 104.98(16) . 3_455
N2 Zn2 O8 96.18(16) . 3_445
C9 S1 C6 93.7(3) . .
C24 S2 C21 92.3(3) . .
C39 O1 Zn1 127.8(3) . .
C39 O2 Zn2 123.6(3) . .
C46 O3 Zn1 121.3(4) . 3_545
C46 O4 Zn2 127.6(3) . 3_545
C53 O5 Zn1 125.8(4) . .
C53 O6 Zn2 124.3(4) . .
C60 O7 Zn1 125.0(3) . 3
C60 O8 Zn2 127.5(3) . 3
C1 N1 Zn1 120.6(3) . 1_556
C1 N1 C5 116.7(4) . .
C5 N1 Zn1 121.4(3) . 1_556
C16 N2 Zn2 126.6(4) . .
C16 N2 C20 115.8(4) . .
C20 N2 Zn2 116.9(3) . .
N1 C1 H1 117.9 . .
N1 C1 C2 124.1(5) . .
C2 C1 H1 117.9 . .
C1 C2 H2 120.5 . .
C1 C2 C3 119.0(5) . .
C3 C2 H2 120.5 . .
C2 C3 C6 121.4(5) . .
C4 C3 C2 115.2(5) . .
C4 C3 C6 123.4(5) . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.9(5) . .
C5 C4 H4 119.1 . .
N1 C5 C4 123.0(4) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C3 C6 S1 123.5(5) . .
C7 C6 S1 108.0(4) . .
C7 C6 C3 128.4(5) . .
C6 C7 H7 122.5 . .
C8 C7 C6 115.1(6) . .
C8 C7 H7 122.5 . .
C7 C8 C9 112.4(6) . .
C7 C8 C11 121.1(6) . .
C9 C8 C11 126.5(5) . .
C8 C9 S1 110.8(4) . .
C8 C9 C10 127.8(6) . .
C10 C9 S1 121.4(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 C12 121.4(6) . .
C15 C11 C8 127.0(6) . .
C15 C11 C12 111.1(5) . .
C11 C12 H12A 111.1 . .
C11 C12 H12B 111.1 . .
C11 C12 C13 103.5(6) . .
H12A C12 H12B 109.0 . .
C13 C12 H12A 111.1 . .
C13 C12 H12B 111.1 . .
C12 C13 H13A 110.8 . .
C12 C13 H13B 110.8 . .
C12 C13 C14 104.7(6) . .
H13A C13 H13B 108.9 . .
C14 C13 H13A 110.8 . .
C14 C13 H13B 110.8 . .
C13 C14 H14A 110.9 . .
C13 C14 H14B 110.9 . .
H14A C14 H14B 108.9 . .
C15 C14 C13 104.2(5) . .
C15 C14 H14A 110.9 . .
C15 C14 H14B 110.9 . .
C11 C15 C14 109.1(5) . .
C11 C15 C23 128.0(6) . .
C23 C15 C14 122.9(6) . .
N2 C16 H16 118.1 . .
N2 C16 C17 123.9(6) . .
C17 C16 H16 118.1 . .
C16 C17 H17 120.4 . .
C18 C17 C16 119.3(5) . .
C18 C17 H17 120.4 . .
C17 C18 C21 121.4(5) . .
C19 C18 C17 117.9(5) . .
C19 C18 C21 120.7(6) . .
C18 C19 H19 120.0 . .
C18 C19 C20 120.0(5) . .
C20 C19 H19 120.0 . .
N2 C20 C19 123.0(5) . .
N2 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C18 C21 S2 123.3(5) . .
C22 C21 S2 109.2(4) . .
C22 C21 C18 127.2(5) . .
C21 C22 H22 122.7 . .
C21 C22 C23 114.6(5) . .
C23 C22 H22 122.7 . .
C22 C23 C15 119.6(6) . .
C24 C23 C15 129.0(5) . .
C24 C23 C22 111.4(6) . .
C23 C24 S2 112.3(4) . .
C23 C24 C25 131.0(6) . .
C25 C24 S2 116.8(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O1 C39 C40 116.0(5) . .
O2 C39 O1 125.4(5) . .
O2 C39 C40 118.5(4) . .
C41 C40 C39 121.5(5) . .
C41 C40 C45 118.1(5) . .
C45 C40 C39 120.4(5) . .
C40 C41 H41 119.3 . .
C40 C41 C42 121.4(5) . .
C42 C41 H41 119.3 . .
C41 C42 H42 119.6 . .
C43 C42 C41 120.9(5) . .
C43 C42 H42 119.6 . .
C42 C43 C44 117.9(5) . .
C42 C43 C50 121.8(5) . .
C44 C43 C50 120.3(5) . .
C43 C44 H44 119.5 . .
C45 C44 C43 121.0(5) . .
C45 C44 H44 119.5 . .
C40 C45 H45 119.6 . .
C44 C45 C40 120.8(5) . .
C44 C45 H45 119.6 . .
O3 C46 C47 116.4(5) . .
O4 C46 O3 127.9(5) . .
O4 C46 C47 115.7(5) . .
C48 C47 C46 118.5(5) . .
C48 C47 C52 121.2(5) . .
C52 C47 C46 120.3(5) . .
C47 C48 H48 120.5 . .
C47 C48 C49 119.1(6) . .
C49 C48 H48 120.5 . .
C48 C49 H49 119.8 . .
C50 C49 C48 120.4(6) . .
C50 C49 H49 119.8 . .
C49 C50 C43 120.0(5) . .
C49 C50 C51 116.5(5) . .
C51 C50 C43 123.3(5) . .
C50 C51 H51 118.4 . .
C52 C51 C50 123.1(5) . .
C52 C51 H51 118.4 . .
C47 C52 C51 119.6(6) . .
C47 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
O5 C53 O6 125.9(5) . .
O5 C53 C54 116.5(5) . .
O6 C53 C54 117.6(5) . .
C55 C54 C53 121.0(5) . .
C55 C54 C59 119.2(5) . .
C59 C54 C53 119.7(5) . .
C54 C55 H55 120.6 . .
C54 C55 C56 118.7(5) . .
C56 C55 H55 120.6 . .
C55 C56 H56 118.6 . .
C57 C56 C55 122.8(5) . .
C57 C56 H56 118.6 . .
C56 C57 C58 117.8(5) . .
C56 C57 C64 121.0(5) . .
C58 C57 C64 121.2(5) . .
C57 C58 H58 119.5 . .
C59 C58 C57 121.0(6) . .
C59 C58 H58 119.5 . .
C54 C59 H59 119.8 . .
C58 C59 C54 120.4(6) . .
C58 C59 H59 119.8 . .
O7 C60 C61 119.0(4) . .
O8 C60 O7 123.5(5) . .
O8 C60 C61 117.4(4) . .
C62 C61 C60 120.5(5) . .
C66 C61 C60 121.8(5) . .
C66 C61 C62 117.6(5) . .
C61 C62 H62 119.9 . .
C63 C62 C61 120.2(5) . .
C63 C62 H62 119.9 . .
C62 C63 H63 119.6 . .
C62 C63 C64 120.8(5) . .
C64 C63 H63 119.6 . .
C63 C64 C57 121.9(5) . .
C65 C64 C57 119.9(5) . .
C65 C64 C63 118.2(5) . .
C64 C65 H65 119.9 . .
C64 C65 C66 120.2(6) . .
C66 C65 H65 119.9 . .
C61 C66 C65 122.8(6) . .
C61 C66 H66 118.6 . .
C65 C66 H66 118.6 . .
O9 Zn3 Zn3 81.14(11) 2_655 2_655
O9 Zn3 O10 87.62(14) 2_655 .
O9 Zn3 O11 160.54(14) 2_655 4
O9 Zn3 O12 88.76(14) 2_655 3
O9 Zn3 N3 101.89(16) 2_655 .
O10 Zn3 Zn3 77.06(10) . 2_655
O10 Zn3 O12 156.02(14) . 3
O11 Zn3 Zn3 79.40(9) 4 2_655
O11 Zn3 O10 88.12(13) 4 .
O11 Zn3 O12 87.46(12) 4 3
O12 Zn3 Zn3 78.96(9) 3 2_655
N3 Zn3 Zn3 175.64(13) . 2_655
N3 Zn3 O10 106.06(15) . .
N3 Zn3 O11 97.54(15) . 4
N3 Zn3 O12 97.88(15) . 3
C31 S3 C34 91.8(3) . .
C67 O9 Zn3 124.0(3) . 2_655
C67 O10 Zn3 126.3(3) . .
C74 O11 Zn3 125.1(3) . 4_545
C74 O12 Zn3 123.7(3) . 3_445
C26 N3 Zn3 123.8(4) . .
C30 N3 Zn3 119.2(3) . .
C30 N3 C26 116.6(4) . .
N3 C26 H26 118.2 . .
N3 C26 C27 123.6(5) . .
C27 C26 H26 118.2 . .
C26 C27 H27 119.5 . .
C26 C27 C28 121.0(5) . .
C28 C27 H27 119.5 . .
C27 C28 C29 116.7(5) . .
C27 C28 C31 124.9(5) . .
C29 C28 C31 118.4(5) . .
C28 C29 H29 120.3 . .
C30 C29 C28 119.5(5) . .
C30 C29 H29 120.3 . .
N3 C30 C29 122.5(5) . .
N3 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
C28 C31 S3 120.7(5) . .
C32 C31 S3 110.8(4) . .
C32 C31 C28 128.4(5) . .
C31 C32 H32 121.4 . .
C31 C32 C33 117.1(6) . .
C33 C32 H32 121.4 . .
C34 C33 C32 108.8(6) . .
C34 C33 C36 126.0(6) . .
C36 C33 C32 125.1(7) . .
C33 C34 S3 111.5(4) . .
C33 C34 C35 129.9(7) . .
C35 C34 S3 118.6(6) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 C37 117.9(7) . .
C36 C36 C33 129.3(4) 2_656 .
C36 C36 C37 112.3(5) 2_656 .
C36 C37 H37A 112.1 . .
C36 C37 H37B 112.6 . .
C36 C37 H37C 112.7 . .
C36 C37 H37D 111.5 . .
C36 C37 C38 100.2(9) . .
C36 C37 C38 100.9(10) . 2_656
H37A C37 H37B 109.2 . .
H37C C37 H37D 109.1 . .
C38 C37 H37A 118.8 . .
C38 C37 H37A 87.5 2_656 .
C38 C37 H37B 131.8 2_656 .
C38 C37 H37B 103.5 . .
C38 C37 H37C 109.7 2_656 .
C38 C37 H37C 137.2 . .
C38 C37 H37D 112.8 2_656 .
C38 C37 H37D 81.5 . .
C37 C38 C37 105.2(12) . 2_656
C37 C38 H38A 107.4 2_656 .
C37 C38 H38A 108.9 . .
C37 C38 H38B 111.4 2_656 .
C37 C38 H38B 118.5 . .
H38A C38 H38B 105.0 . .
O9 C67 O10 124.5(5) . .
O9 C67 C68 117.3(5) . .
O10 C67 C68 118.2(5) . .
C69 C68 C67 122.0(5) . .
C69 C68 C73 117.0(5) . .
C73 C68 C67 120.9(5) . .
C68 C69 H69 119.3 . .
C70 C69 C68 121.3(5) . .
C70 C69 H69 119.3 . .
C69 C70 H70 119.2 . .
C69 C70 C71 121.6(5) . .
C71 C70 H70 119.2 . .
C70 C71 C72 119.2(5) . .
C70 C71 C78 121.0(4) . .
C72 C71 C78 119.7(4) . .
C71 C72 H72 120.3 . .
C73 C72 C71 119.4(5) . .
C73 C72 H72 120.3 . .
C68 C73 H73 119.3 . .
C72 C73 C68 121.4(5) . .
C72 C73 H73 119.3 . .
O11 C74 C75 116.0(5) . .
O12 C74 O11 126.0(5) . .
O12 C74 C75 118.1(4) . .
C76 C75 C74 119.6(4) . .
C80 C75 C74 121.2(5) . .
C80 C75 C76 119.2(5) . .
C75 C76 H76 120.2 . .
C77 C76 C75 119.6(5) . .
C77 C76 H76 120.2 . .
C76 C77 H77 119.4 . .
C76 C77 C78 121.3(5) . .
C78 C77 H77 119.4 . .
C77 C78 C71 120.8(4) . .
C77 C78 C79 117.7(5) . .
C79 C78 C71 121.5(4) . .
C78 C79 H79 119.5 . .
C80 C79 C78 121.1(5) . .
C80 C79 H79 119.5 . .
C75 C80 C79 121.2(5) . .
C75 C80 H80 119.4 . .
C79 C80 H80 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 2.9359(7) .
Zn1 O1 2.010(3) .
Zn1 O3 2.022(4) 3_455
Zn1 O5 2.048(4) .
Zn1 O7 2.071(3) 3_445
Zn1 N1 2.010(4) 1_554
Zn2 O2 2.040(3) .
Zn2 O4 2.031(4) 3_455
Zn2 O6 2.003(4) .
Zn2 O8 2.041(3) 3_445
Zn2 N2 2.012(4) .
S1 C6 1.728(6) .
S1 C9 1.696(7) .
S2 C21 1.735(6) .
S2 C24 1.727(6) .
O1 C39 1.257(5) .
O2 C39 1.256(6) .
O3 C46 1.246(6) .
O4 C46 1.245(6) .
O5 C53 1.255(6) .
O6 C53 1.265(7) .
O7 C60 1.274(6) .
O8 C60 1.249(5) .
N1 C1 1.326(6) .
N1 C5 1.341(6) .
N2 C16 1.329(6) .
N2 C20 1.369(7) .
C1 H1 0.9500 .
C1 C2 1.370(7) .
C2 H2 0.9500 .
C2 C3 1.427(8) .
C3 C4 1.369(7) .
C3 C6 1.437(7) .
C4 H4 0.9500 .
C4 C5 1.356(6) .
C5 H5 0.9500 .
C6 C7 1.398(8) .
C7 H7 0.9500 .
C7 C8 1.375(7) .
C8 C9 1.391(8) .
C8 C11 1.445(7) .
C9 C10 1.501(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.525(8) .
C11 C15 1.384(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.534(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.546(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.541(7) .
C15 C23 1.436(7) .
C16 H16 0.9500 .
C16 C17 1.393(7) .
C17 H17 0.9500 .
C17 C18 1.379(7) .
C18 C19 1.368(7) .
C18 C21 1.455(7) .
C19 H19 0.9500 .
C19 C20 1.379(7) .
C20 H20 0.9500 .
C21 C22 1.379(8) .
C22 H22 0.9500 .
C22 C23 1.425(7) .
C23 C24 1.359(8) .
C24 C25 1.526(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C39 C40 1.489(7) .
C40 C41 1.360(7) .
C40 C45 1.402(7) .
C41 H41 0.9500 .
C41 C42 1.399(7) .
C42 H42 0.9500 .
C42 C43 1.367(7) .
C43 C44 1.404(7) .
C43 C50 1.465(6) .
C44 H44 0.9500 .
C44 C45 1.367(7) .
C45 H45 0.9500 .
C46 C47 1.542(7) .
C47 C48 1.353(8) .
C47 C52 1.364(7) .
C48 H48 0.9500 .
C48 C49 1.438(8) .
C49 H49 0.9500 .
C49 C50 1.388(8) .
C50 C51 1.390(7) .
C51 H51 0.9500 .
C51 C52 1.366(7) .
C52 H52 0.9500 .
C53 C54 1.499(7) .
C54 C55 1.364(7) .
C54 C59 1.413(8) .
C55 H55 0.9500 .
C55 C56 1.394(7) .
C56 H56 0.9500 .
C56 C57 1.374(8) .
C57 C58 1.377(8) .
C57 C64 1.483(6) .
C58 H58 0.9500 .
C58 C59 1.368(8) .
C59 H59 0.9500 .
C60 C61 1.468(7) .
C61 C62 1.399(7) .
C61 C66 1.352(7) .
C62 H62 0.9500 .
C62 C63 1.388(7) .
C63 H63 0.9500 .
C63 C64 1.392(8) .
C64 C65 1.368(8) .
C65 H65 0.9500 .
C65 C66 1.382(8) .
C66 H66 0.9500 .
Zn3 Zn3 2.9273(10) 2_655
Zn3 O9 2.015(3) 2_655
Zn3 O10 2.048(3) .
Zn3 O11 2.019(3) 4
Zn3 O12 2.064(3) 3
Zn3 N3 2.018(4) .
S3 C31 1.736(6) .
S3 C34 1.761(8) .
O9 C67 1.262(6) .
O10 C67 1.269(6) .
O11 C74 1.281(5) .
O12 C74 1.238(6) .
N3 C26 1.336(6) .
N3 C30 1.332(6) .
C26 H26 0.9500 .
C26 C27 1.346(7) .
C27 H27 0.9500 .
C27 C28 1.350(7) .
C28 C29 1.394(7) .
C28 C31 1.466(7) .
C29 H29 0.9500 .
C29 C30 1.379(7) .
C30 H30 0.9500 .
C31 C32 1.299(8) .
C32 H32 0.9500 .
C32 C33 1.471(8) .
C33 C34 1.380(9) .
C33 C36 1.438(8) .
C34 C35 1.499(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C36 1.307(15) 2_656
C36 C37 1.509(9) .
C37 H37A 0.9600 .
C37 H37B 0.9601 .
C37 H37C 0.9598 .
C37 H37D 0.9601 .
C37 C38 1.558(10) 2_656
C37 C38 1.539(9) .
C38 H38A 0.9285 .
C38 H38B 0.9598 .
C67 C68 1.468(7) .
C68 C69 1.389(7) .
C68 C73 1.416(8) .
C69 H69 0.9500 .
C69 C70 1.365(7) .
C70 H70 0.9500 .
C70 C71 1.371(7) .
C71 C72 1.396(7) .
C71 C78 1.486(6) .
C72 H72 0.9500 .
C72 C73 1.381(7) .
C73 H73 0.9500 .
C74 C75 1.510(7) .
C75 C76 1.405(7) .
C75 C80 1.359(7) .
C76 H76 0.9500 .
C76 C77 1.377(7) .
C77 H77 0.9500 .
C77 C78 1.392(7) .
C78 C79 1.393(7) .
C79 H79 0.9500 .
C79 C80 1.370(6) .
C80 H80 0.9500 .
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_4
Zn1 O1 C39 O2 11.1(7) . .
Zn1 O1 C39 C40 -171.7(3) . .
Zn1 O3 C46 O4 10.3(8) 3_545 .
Zn1 O3 C46 C47 -170.8(3) 3_545 .
Zn1 O5 C53 O6 19.8(8) . .
Zn1 O5 C53 C54 -159.5(4) . .
Zn1 O7 C60 O8 17.0(7) 3 .
Zn1 O7 C60 C61 -161.6(3) 3 .
Zn1 N1 C1 C2 -167.3(4) 1_556 .
Zn1 N1 C5 C4 166.9(4) 1_556 .
Zn2 O2 C39 O1 12.7(7) . .
Zn2 O2 C39 C40 -164.5(3) . .
Zn2 O4 C46 O3 12.8(9) 3_545 .
Zn2 O4 C46 C47 -166.2(3) 3_545 .
Zn2 O6 C53 O5 4.2(8) . .
Zn2 O6 C53 C54 -176.6(4) . .
Zn2 O8 C60 O7 9.0(8) 3 .
Zn2 O8 C60 C61 -172.4(3) 3 .
Zn2 N2 C16 C17 -170.3(4) . .
Zn2 N2 C20 C19 173.6(4) . .
S1 C6 C7 C8 2.9(7) . .
S2 C21 C22 C23 3.4(6) . .
O1 C39 C40 C41 2.3(7) . .
O1 C39 C40 C45 -179.1(5) . .
O2 C39 C40 C41 179.7(5) . .
O2 C39 C40 C45 -1.7(7) . .
O3 C46 C47 C48 -1.4(8) . .
O3 C46 C47 C52 -179.4(5) . .
O4 C46 C47 C48 177.6(6) . .
O4 C46 C47 C52 -0.4(8) . .
O5 C53 C54 C55 -4.3(8) . .
O5 C53 C54 C59 171.7(6) . .
O6 C53 C54 C55 176.4(5) . .
O6 C53 C54 C59 -7.6(9) . .
O7 C60 C61 C62 2.8(8) . .
O7 C60 C61 C66 -179.9(6) . .
O8 C60 C61 C62 -175.8(5) . .
O8 C60 C61 C66 1.4(9) . .
N1 C1 C2 C3 2.1(9) . .
N2 C16 C17 C18 -0.9(9) . .
C1 N1 C5 C4 -0.1(7) . .
C1 C2 C3 C4 -3.6(8) . .
C1 C2 C3 C6 177.0(6) . .
C2 C3 C4 C5 3.5(8) . .
C2 C3 C6 S1 7.0(8) . .
C2 C3 C6 C7 -170.6(6) . .
C3 C4 C5 N1 -1.7(8) . .
C3 C6 C7 C8 -179.2(6) . .
C4 C3 C6 S1 -172.4(4) . .
C4 C3 C6 C7 10.0(10) . .
C5 N1 C1 C2 -0.2(8) . .
C6 S1 C9 C8 -0.7(5) . .
C6 S1 C9 C10 -179.9(6) . .
C6 C3 C4 C5 -177.1(5) . .
C6 C7 C8 C9 -3.6(8) . .
C6 C7 C8 C11 177.1(6) . .
C7 C8 C9 S1 2.5(7) . .
C7 C8 C9 C10 -178.3(6) . .
C7 C8 C11 C12 59.6(9) . .
C7 C8 C11 C15 -129.2(7) . .
C8 C11 C12 C13 -167.6(6) . .
C8 C11 C15 C14 -176.3(6) . .
C8 C11 C15 C23 4.6(12) . .
C9 S1 C6 C3 -179.2(5) . .
C9 S1 C6 C7 -1.2(5) . .
C9 C8 C11 C12 -119.6(8) . .
C9 C8 C11 C15 51.6(11) . .
C11 C8 C9 S1 -178.2(6) . .
C11 C8 C9 C10 0.9(12) . .
C11 C12 C13 C14 -26.8(7) . .
C11 C15 C23 C22 -141.0(6) . .
C11 C15 C23 C24 41.7(11) . .
C12 C11 C15 C14 -4.3(8) . .
C12 C11 C15 C23 176.6(6) . .
C12 C13 C14 C15 24.6(7) . .
C13 C14 C15 C11 -13.0(7) . .
C13 C14 C15 C23 166.2(6) . .
C14 C15 C23 C22 40.0(9) . .
C14 C15 C23 C24 -137.3(7) . .
C15 C11 C12 C13 19.9(8) . .
C15 C23 C24 S2 179.9(5) . .
C15 C23 C24 C25 -0.7(11) . .
C16 N2 C20 C19 2.3(8) . .
C16 C17 C18 C19 -0.6(9) . .
C16 C17 C18 C21 177.4(5) . .
C17 C18 C19 C20 2.8(8) . .
C17 C18 C21 S2 0.2(8) . .
C17 C18 C21 C22 -172.4(6) . .
C18 C19 C20 N2 -3.8(8) . .
C18 C21 C22 C23 176.9(5) . .
C19 C18 C21 S2 178.1(4) . .
C19 C18 C21 C22 5.5(9) . .
C20 N2 C16 C17 0.1(8) . .
C21 S2 C24 C23 -0.5(5) . .
C21 S2 C24 C25 -179.9(4) . .
C21 C18 C19 C20 -175.2(5) . .
C21 C22 C23 C15 178.4(5) . .
C21 C22 C23 C24 -3.9(7) . .
C22 C23 C24 S2 2.4(6) . .
C22 C23 C24 C25 -178.3(5) . .
C24 S2 C21 C18 -175.5(5) . .
C24 S2 C21 C22 -1.7(5) . .
C39 C40 C41 C42 179.0(5) . .
C39 C40 C45 C44 -179.1(5) . .
C40 C41 C42 C43 -0.7(9) . .
C41 C40 C45 C44 -0.5(8) . .
C41 C42 C43 C44 1.2(8) . .
C41 C42 C43 C50 -179.0(5) . .
C42 C43 C44 C45 -1.3(9) . .
C42 C43 C50 C49 29.8(8) . .
C42 C43 C50 C51 -155.5(6) . .
C43 C44 C45 C40 1.0(9) . .
C43 C50 C51 C52 -178.5(6) . .
C44 C43 C50 C49 -150.3(6) . .
C44 C43 C50 C51 24.3(8) . .
C45 C40 C41 C42 0.3(8) . .
C46 C47 C48 C49 -178.4(6) . .
C46 C47 C52 C51 178.8(6) . .
C47 C48 C49 C50 -2.2(11) . .
C48 C47 C52 C51 0.8(10) . .
C48 C49 C50 C43 179.1(6) . .
C48 C49 C50 C51 4.1(10) . .
C49 C50 C51 C52 -3.8(10) . .
C50 C43 C44 C45 178.8(5) . .
C50 C51 C52 C47 1.3(10) . .
C52 C47 C48 C49 -0.4(10) . .
C53 C54 C55 C56 177.5(5) . .
C53 C54 C59 C58 -177.6(6) . .
C54 C55 C56 C57 0.4(10) . .
C55 C54 C59 C58 -1.5(10) . .
C55 C56 C57 C58 -2.1(10) . .
C55 C56 C57 C64 178.0(5) . .
C56 C57 C58 C59 2.1(11) . .
C56 C57 C64 C63 32.6(9) . .
C56 C57 C64 C65 -148.8(7) . .
C57 C58 C59 C54 -0.3(12) . .
C57 C64 C65 C66 177.7(7) . .
C58 C57 C64 C63 -147.2(7) . .
C58 C57 C64 C65 31.4(10) . .
C59 C54 C55 C56 1.5(9) . .
C60 C61 C62 C63 178.7(5) . .
C60 C61 C66 C65 -178.8(7) . .
C61 C62 C63 C64 -2.5(10) . .
C62 C61 C66 C65 -1.5(11) . .
C62 C63 C64 C57 -177.8(6) . .
C62 C63 C64 C65 3.6(10) . .
C63 C64 C65 C66 -3.7(12) . .
C64 C57 C58 C59 -178.1(6) . .
C64 C65 C66 C61 2.8(13) . .
C66 C61 C62 C63 1.4(9) . .
Zn3 O9 C67 O10 -7.0(8) 2_655 .
Zn3 O9 C67 C68 173.1(4) 2_655 .
Zn3 O10 C67 O9 -20.6(8) . .
Zn3 O10 C67 C68 159.3(4) . .
Zn3 O11 C74 O12 -9.0(7) 4_545 .
Zn3 O11 C74 C75 171.6(3) 4_545 .
Zn3 O12 C74 O11 -18.1(7) 3_445 .
Zn3 O12 C74 C75 161.3(3) 3_445 .
Zn3 N3 C26 C27 167.7(4) . .
Zn3 N3 C30 C29 -168.7(4) . .
S3 C31 C32 C33 0.4(8) . .
O9 C67 C68 C69 4.3(8) . .
O9 C67 C68 C73 -175.9(5) . .
O10 C67 C68 C69 -175.5(5) . .
O10 C67 C68 C73 4.2(8) . .
O11 C74 C75 C76 -1.5(7) . .
O11 C74 C75 C80 -179.5(5) . .
O12 C74 C75 C76 179.1(5) . .
O12 C74 C75 C80 1.1(8) . .
N3 C26 C27 C28 1.5(8) . .
C26 N3 C30 C29 3.6(7) . .
C26 C27 C28 C29 2.0(8) . .
C26 C27 C28 C31 -176.3(5) . .
C27 C28 C29 C30 -2.5(8) . .
C27 C28 C31 S3 -13.5(8) . .
C27 C28 C31 C32 165.5(6) . .
C28 C29 C30 N3 -0.3(8) . .
C28 C31 C32 C33 -178.6(5) . .
C29 C28 C31 S3 168.3(4) . .
C29 C28 C31 C32 -12.8(9) . .
C30 N3 C26 C27 -4.2(7) . .
C31 S3 C34 C33 0.3(5) . .
C31 S3 C34 C35 179.1(5) . .
C31 C28 C29 C30 175.9(5) . .
C31 C32 C33 C34 -0.2(9) . .
C31 C32 C33 C36 -175.6(7) . .
C32 C33 C34 S3 -0.1(7) . .
C32 C33 C34 C35 -178.7(6) . .
C32 C33 C36 C36 124.5(12) . 2_656
C32 C33 C36 C37 -47.9(13) . .
C33 C36 C37 C38 -162.9(11) . .
C33 C36 C37 C38 161.9(10) . 2_656
C34 S3 C31 C28 178.7(5) . .
C34 S3 C31 C32 -0.4(5) . .
C34 C33 C36 C36 -50.1(18) . 2_656
C34 C33 C36 C37 137.5(9) . .
C36 C33 C34 S3 175.2(7) . .
C36 C33 C34 C35 -3.4(12) . .
C36 C36 C37 C38 -11.8(16) 2_656 2_656
C36 C36 C37 C38 23.5(17) 2_656 .
C36 C37 C38 C37 -29.2(12) . 2_656
C36 C37 C38 C38 -94.3(8) . 2_656
C38 C37 C38 C37 65.1(12) 2_656 2_656
C67 C68 C69 C70 177.8(5) . .
C67 C68 C73 C72 -178.0(6) . .
C68 C69 C70 C71 1.7(10) . .
C69 C68 C73 C72 1.7(9) . .
C69 C70 C71 C72 -1.1(9) . .
C69 C70 C71 C78 177.5(5) . .
C70 C71 C72 C73 0.8(9) . .
C70 C71 C78 C77 -34.7(8) . .
C70 C71 C78 C79 145.7(6) . .
C71 C72 C73 C68 -1.2(10) . .
C71 C78 C79 C80 -179.6(5) . .
C72 C71 C78 C77 143.9(6) . .
C72 C71 C78 C79 -35.7(8) . .
C73 C68 C69 C70 -2.0(9) . .
C74 C75 C76 C77 179.9(5) . .
C74 C75 C80 C79 -179.7(5) . .
C75 C76 C77 C78 1.1(9) . .
C76 C75 C80 C79 2.3(8) . .
C76 C77 C78 C71 179.8(5) . .
C76 C77 C78 C79 -0.5(9) . .
C77 C78 C79 C80 0.8(8) . .
C78 C71 C72 C73 -177.8(5) . .
C78 C79 C80 C75 -1.7(8) . .
C80 C75 C76 C77 -2.0(8) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.804(10)
2 0.196(10)
