#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006577.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_7006577
loop_
_publ_author_name
'Christensen, Aase'
'Mayer, Christoph'
'Jensen, Frank'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Controlled formation and topologies of thiophenolate-based
 macrocycles: rings, cylinders and bowls.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              108
_journal_page_last               120
_journal_paper_doi               10.1039/b512068c
_journal_year                    2006
_chemical_formula_moiety         'C60 H76 N12 O12 S4 Zn4, 5(C2 H3 N)'
_chemical_formula_sum            'C70 H91 N17 O12 S4 Zn4'
_chemical_formula_weight         1752.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.850(3)
_cell_angle_beta                 103.482(3)
_cell_angle_gamma                102.425(3)
_cell_formula_units_Z            4
_cell_length_a                   15.567(2)
_cell_length_b                   22.548(3)
_cell_length_c                   26.568(3)
_cell_measurement_reflns_used    4957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.79
_cell_measurement_theta_min      2.30
_cell_volume                     8207.7(18)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-8 (Bruker-Nonius, 2003)'
_computing_data_reduction        'SAINT v.7.06a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_sigmaI/netI    0.2144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65820
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         22.25
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         16884
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1505P)²+23.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2526
_refine_ls_wR_factor_ref         0.3139
_reflns_number_gt                7972
_reflns_number_total             16884
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b512068c.txt
_cod_data_source_block           6
_cod_database_code               7006577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20200(15) 0.57886(10) 0.08636(8) 0.0510(7) Uani 1 1 d . . .
Zn2 Zn 0.41884(14) 0.74415(10) 0.38553(8) 0.0426(6) Uani 1 1 d . . .
Zn3 Zn 0.02640(14) 0.48007(10) 0.32512(8) 0.0445(6) Uani 1 1 d . . .
Zn4 Zn 0.30409(14) 0.31899(10) 0.15741(8) 0.0411(6) Uani 1 1 d . . .
S1 S 0.2716(3) 0.5081(2) 0.1009(2) 0.0576(15) Uani 1 1 d D . .
S2 S 0.3278(3) 0.7077(2) 0.29845(17) 0.0444(13) Uani 1 1 d D . .
S3 S 0.1668(3) 0.55430(19) 0.36480(19) 0.0460(14) Uani 1 1 d D . .
S4 S 0.1819(3) 0.3431(2) 0.18427(15) 0.0425(13) Uani 1 1 d D . .
N1 N 0.0722(9) 0.5345(5) 0.0843(5) 0.048(4) Uiso 1 1 d D . .
N2 N 0.2186(8) 0.6722(6) 0.1473(5) 0.038(4) Uiso 1 1 d D . .
N3 N 0.5107(8) 0.7005(6) 0.3662(5) 0.043(4) Uiso 1 1 d D . .
N4 N 0.3818(8) 0.7075(7) 0.4355(5) 0.051(4) Uiso 1 1 d D . .
N5 N -0.0354(8) 0.5210(5) 0.2819(5) 0.046(4) Uiso 1 1 d D . .
N6 N -0.0002(8) 0.3868(6) 0.2623(5) 0.040(4) Uiso 1 1 d D . .
N7 N 0.4060(8) 0.3839(6) 0.2287(5) 0.043(4) Uiso 1 1 d D . .
N8 N 0.3530(7) 0.3581(6) 0.1097(5) 0.038(4) Uiso 1 1 d D . .
C1 C 0.1823(6) 0.4289(3) 0.0789(4) 0.038(5) Uiso 1 1 d GD . .
C2 C 0.2138(4) 0.3746(5) 0.0714(4) 0.036(4) Uiso 1 1 d GD . .
C3 C 0.1513(7) 0.3128(3) 0.0554(4) 0.043(5) Uiso 1 1 d G . .
H3A H 0.1728 0.2757 0.0503 0.052 Uiso 1 1 calc R . .
C4 C 0.0574(6) 0.3052(3) 0.0469(4) 0.043(5) Uiso 1 1 d GD . .
C5 C 0.0260(4) 0.3595(5) 0.0544(4) 0.044(5) Uiso 1 1 d G . .
H5A H -0.0382 0.3543 0.0486 0.053 Uiso 1 1 calc R . .
C6 C 0.0884(6) 0.4213(3) 0.0704(4) 0.036(4) Uiso 1 1 d GD . .
C7 C 0.0464(10) 0.4745(5) 0.0800(6) 0.045(5) Uiso 1 1 d D . .
H7A H -0.0132 0.4616 0.0838 0.053 Uiso 1 1 calc R . .
C8 C 0.0175(12) 0.5808(7) 0.0954(7) 0.071(6) Uiso 1 1 d D . .
H8A H -0.0408 0.5563 0.0984 0.085 Uiso 1 1 calc R . .
H8B H -0.0003 0.5911 0.0615 0.085 Uiso 1 1 calc R . .
C9 C 0.0557(11) 0.6461(7) 0.1451(7) 0.065(6) Uiso 1 1 d D . .
H9A H 0.0046 0.6654 0.1473 0.078 Uiso 1 1 calc R . .
H9B H 0.0755 0.6373 0.1796 0.078 Uiso 1 1 calc R . .
C10 C 0.1371(8) 0.6970(7) 0.1442(7) 0.050(5) Uiso 1 1 d D . .
H10A H 0.1197 0.7055 0.1094 0.061 Uiso 1 1 calc R . .
H10B H 0.1532 0.7386 0.1763 0.061 Uiso 1 1 calc R . .
C11 C 0.2838(6) 0.7110(6) 0.1928(5) 0.037(5) Uiso 1 1 d D . .
H11A H 0.2787 0.7491 0.2184 0.045 Uiso 1 1 calc R . .
C12 C 0.4015(6) 0.6905(5) 0.2542(4) 0.042(5) Uiso 1 1 d GD . .
C13 C 0.3670(5) 0.6899(5) 0.2008(4) 0.035(4) Uiso 1 1 d GD . .
C14 C 0.4125(7) 0.6720(5) 0.1620(3) 0.039(5) Uiso 1 1 d G . .
H14A H 0.3889 0.6716 0.1255 0.047 Uiso 1 1 calc R . .
C15 C 0.4925(7) 0.6547(5) 0.1767(4) 0.055(5) Uiso 1 1 d GD . .
C16 C 0.5270(5) 0.6552(5) 0.2301(4) 0.044(5) Uiso 1 1 d G . .
H16A H 0.5817 0.6434 0.2401 0.053 Uiso 1 1 calc R . .
C17 C 0.4815(6) 0.6731(5) 0.2688(3) 0.046(5) Uiso 1 1 d GD . .
C18 C 0.5282(10) 0.6700(8) 0.3222(4) 0.046(5) Uiso 1 1 d D . .
H18A H 0.5710 0.6457 0.3242 0.055 Uiso 1 1 calc R . .
C19 C 0.5683(9) 0.6884(9) 0.4129(6) 0.060(6) Uiso 1 1 d D . .
H19A H 0.6105 0.7305 0.4423 0.072 Uiso 1 1 calc R . .
H19B H 0.6065 0.6614 0.3991 0.072 Uiso 1 1 calc R . .
C20 C 0.5038(10) 0.6527(7) 0.4369(6) 0.045(5) Uiso 1 1 d D . .
H20A H 0.5400 0.6341 0.4604 0.053 Uiso 1 1 calc R . .
H20B H 0.4546 0.6156 0.4056 0.053 Uiso 1 1 calc R . .
C21 C 0.4573(9) 0.6941(8) 0.4718(5) 0.041(5) Uiso 1 1 d D . .
H21A H 0.4313 0.6707 0.4936 0.049 Uiso 1 1 calc R . .
H21B H 0.5042 0.7361 0.4985 0.049 Uiso 1 1 calc R . .
C22 C 0.3036(7) 0.6823(8) 0.4406(5) 0.046(5) Uiso 1 1 d D . .
H22A H 0.2974 0.6621 0.4667 0.055 Uiso 1 1 calc R . .
C23 C 0.1514(7) 0.6328(3) 0.3658(4) 0.035(4) Uiso 1 1 d GD . .
C24 C 0.2251(6) 0.6883(5) 0.4018(4) 0.031(4) Uiso 1 1 d GD . .
C25 C 0.2241(6) 0.7495(3) 0.4010(4) 0.048(5) Uiso 1 1 d G . .
H25A H 0.2745 0.7874 0.4256 0.058 Uiso 1 1 calc R . .
C26 C 0.1496(7) 0.7553(3) 0.3643(4) 0.042(5) Uiso 1 1 d GD . .
C27 C 0.0759(6) 0.6998(5) 0.3283(4) 0.051(5) Uiso 1 1 d G . .
H27A H 0.0249 0.7037 0.3032 0.061 Uiso 1 1 calc R . .
C28 C 0.0768(6) 0.6386(3) 0.3290(4) 0.040(5) Uiso 1 1 d GD . .
C29 C -0.0020(9) 0.5816(5) 0.2894(6) 0.061(6) Uiso 1 1 d D . .
H29A H -0.0383 0.5924 0.2615 0.073 Uiso 1 1 calc R . .
C30 C -0.1187(10) 0.4728(7) 0.2353(6) 0.059(6) Uiso 1 1 d D . .
H30A H -0.1425 0.4957 0.2115 0.071 Uiso 1 1 calc R . .
H30B H -0.1671 0.4599 0.2517 0.071 Uiso 1 1 calc R . .
C31 C -0.1091(13) 0.4100(7) 0.1973(6) 0.058(6) Uiso 1 1 d D . .
H31A H -0.1653 0.3895 0.1638 0.069 Uiso 1 1 calc R . .
H31B H -0.0554 0.4224 0.1845 0.069 Uiso 1 1 calc R . .
C32 C -0.0961(8) 0.3585(7) 0.2218(6) 0.045(5) Uiso 1 1 d D . .
H32A H -0.1423 0.3503 0.2410 0.054 Uiso 1 1 calc R . .
H32B H -0.1029 0.3167 0.1922 0.054 Uiso 1 1 calc R . .
C33 C 0.0495(5) 0.3497(7) 0.2484(5) 0.040(5) Uiso 1 1 d D . .
H33A H 0.0242 0.3094 0.2170 0.048 Uiso 1 1 calc R . .
C34 C 0.2192(7) 0.3741(5) 0.26061(17) 0.045(5) Uiso 1 1 d GD . .
C35 C 0.1472(5) 0.3728(5) 0.2833(3) 0.035(4) Uiso 1 1 d GD . .
C36 C 0.1669(6) 0.3974(5) 0.3409(4) 0.039(5) Uiso 1 1 d G . .
H36A H 0.1177 0.3965 0.3564 0.047 Uiso 1 1 calc R . .
C37 C 0.2586(7) 0.4232(5) 0.37584(18) 0.037(5) Uiso 1 1 d GD . .
C38 C 0.3306(5) 0.4245(5) 0.3532(3) 0.040(5) Uiso 1 1 d G . .
H38A H 0.3933 0.4421 0.3770 0.048 Uiso 1 1 calc R . .
C39 C 0.3109(6) 0.3999(5) 0.2955(3) 0.043(5) Uiso 1 1 d GD . .
C40 C 0.3907(8) 0.4085(8) 0.2750(6) 0.046(5) Uiso 1 1 d D . .
H40A H 0.4449 0.4404 0.3031 0.055 Uiso 1 1 calc R . .
C41 C 0.5006(9) 0.4006(9) 0.2236(6) 0.051(5) Uiso 1 1 d D . .
H41A H 0.5202 0.3607 0.2146 0.061 Uiso 1 1 calc R . .
H41B H 0.5450 0.4329 0.2599 0.061 Uiso 1 1 calc R . .
C42 C 0.5038(11) 0.4287(7) 0.1785(5) 0.044(5) Uiso 1 1 d D . .
H42A H 0.5694 0.4487 0.1824 0.052 Uiso 1 1 calc R . .
H42B H 0.4738 0.4637 0.1837 0.052 Uiso 1 1 calc R . .
C43 C 0.4549(7) 0.3764(7) 0.1199(5) 0.045(5) Uiso 1 1 d D . .
H43A H 0.4702 0.3935 0.0919 0.054 Uiso 1 1 calc R . .
H43B H 0.4760 0.3374 0.1167 0.054 Uiso 1 1 calc R . .
C44 C 0.3133(5) 0.3860(7) 0.0798(6) 0.044(5) Uiso 1 1 d D . .
H44A H 0.3463 0.4122 0.0642 0.052 Uiso 1 1 calc R . .
C45 C -0.0108(6) 0.2340(3) 0.0259(4) 0.048(5) Uiso 1 1 d D . .
C46 C -0.0770(10) 0.2158(8) -0.0346(5) 0.072(6) Uiso 1 1 d D . .
H46A H -0.1200 0.1714 -0.0478 0.108 Uiso 1 1 calc R . .
H46B H -0.0400 0.2176 -0.0596 0.108 Uiso 1 1 calc R . .
H46C H -0.1123 0.2469 -0.0342 0.108 Uiso 1 1 calc R . .
C47 C -0.0694(11) 0.2369(8) 0.0666(5) 0.077(7) Uiso 1 1 d D . .
H47A H -0.1140 0.1936 0.0555 0.116 Uiso 1 1 calc R . .
H47B H -0.1030 0.2688 0.0650 0.116 Uiso 1 1 calc R . .
H47C H -0.0280 0.2502 0.1048 0.116 Uiso 1 1 calc R . .
C48 C 0.0380(10) 0.1802(7) 0.0260(6) 0.077(7) Uiso 1 1 d D . .
H48A H -0.0091 0.1373 0.0124 0.115 Uiso 1 1 calc R . .
H48B H 0.0773 0.1903 0.0641 0.115 Uiso 1 1 calc R . .
H48C H 0.0765 0.1793 0.0015 0.115 Uiso 1 1 calc R . .
C49 C 0.5431(7) 0.6302(5) 0.1335(4) 0.058(6) Uiso 1 1 d D . .
C50 C 0.5326(11) 0.5553(5) 0.1158(7) 0.080(7) Uiso 1 1 d D . .
H50A H 0.5652 0.5430 0.0887 0.121 Uiso 1 1 calc R . .
H50B H 0.4666 0.5298 0.0988 0.121 Uiso 1 1 calc R . .
H50C H 0.5595 0.5463 0.1488 0.121 Uiso 1 1 calc R . .
C51 C 0.5024(10) 0.6441(8) 0.0800(6) 0.086(7) Uiso 1 1 d D . .
H51A H 0.5335 0.6289 0.0526 0.128 Uiso 1 1 calc R . .
H51B H 0.5127 0.6913 0.0901 0.128 Uiso 1 1 calc R . .
H51C H 0.4356 0.6208 0.0637 0.128 Uiso 1 1 calc R . .
C52 C 0.6489(8) 0.6704(7) 0.1605(6) 0.064(6) Uiso 1 1 d D . .
H52A H 0.6819 0.6560 0.1341 0.095 Uiso 1 1 calc R . .
H52B H 0.6746 0.6631 0.1947 0.095 Uiso 1 1 calc R . .
H52C H 0.6565 0.7171 0.1697 0.095 Uiso 1 1 calc R . .
C53 C 0.1581(6) 0.8267(3) 0.3671(4) 0.040(5) Uiso 1 1 d D . .
C54 C 0.2456(7) 0.8849(6) 0.4090(5) 0.048(5) Uiso 1 1 d D . .
H54A H 0.3018 0.8754 0.4030 0.071 Uiso 1 1 calc R . .
H54B H 0.2475 0.8906 0.4474 0.071 Uiso 1 1 calc R . .
H54C H 0.2425 0.9251 0.4029 0.071 Uiso 1 1 calc R . .
C55 C 0.0685(7) 0.8421(7) 0.3764(5) 0.051(5) Uiso 1 1 d D . .
H55A H 0.0136 0.8057 0.3502 0.076 Uiso 1 1 calc R . .
H55B H 0.0656 0.8824 0.3701 0.076 Uiso 1 1 calc R . .
H55C H 0.0701 0.8480 0.4148 0.076 Uiso 1 1 calc R . .
C56 C 0.1555(9) 0.8173(7) 0.3060(4) 0.060(6) Uiso 1 1 d D . .
H56A H 0.2117 0.8076 0.3002 0.089 Uiso 1 1 calc R . .
H56B H 0.1526 0.8575 0.2996 0.089 Uiso 1 1 calc R . .
H56C H 0.1006 0.7808 0.2797 0.089 Uiso 1 1 calc R . .
C57 C 0.2792(7) 0.4476(5) 0.4404(2) 0.039(5) Uiso 1 1 d D . .
C58 C 0.3305(10) 0.3992(6) 0.4538(7) 0.080(7) Uiso 1 1 d D . .
H58A H 0.3854 0.4036 0.4415 0.120 Uiso 1 1 calc R . .
H58B H 0.2885 0.3541 0.4342 0.120 Uiso 1 1 calc R . .
H58C H 0.3498 0.4093 0.4941 0.120 Uiso 1 1 calc R . .
C59 C 0.3463(10) 0.5194(5) 0.4713(7) 0.086(7) Uiso 1 1 d D . .
H59A H 0.4014 0.5235 0.4592 0.129 Uiso 1 1 calc R . .
H59B H 0.3652 0.5301 0.5117 0.129 Uiso 1 1 calc R . .
H59C H 0.3144 0.5497 0.4624 0.129 Uiso 1 1 calc R . .
C60 C 0.1919(8) 0.4409(8) 0.4604(7) 0.089(7) Uiso 1 1 d D . .
H60A H 0.1501 0.3958 0.4412 0.134 Uiso 1 1 calc R . .
H60B H 0.1594 0.4710 0.4516 0.134 Uiso 1 1 calc R . .
H60C H 0.2116 0.4517 0.5008 0.134 Uiso 1 1 calc R . .
N9 N 0.2054(10) 0.6117(8) 0.0024(7) 0.073(6) Uiso 1 1 d D . .
O9A O 0.1383(10) 0.5948(9) 0.0181(6) 0.121(6) Uani 1 1 d D . .
O9B O 0.2846(12) 0.6198(12) 0.0322(7) 0.167(9) Uani 1 1 d D . .
O9C O 0.1950(11) 0.6316(9) -0.0366(7) 0.125(7) Uani 1 1 d D . .
N10 N 0.5154(9) 0.8762(6) 0.4713(5) 0.052(4) Uiso 1 1 d D . .
O10A O 0.4550(8) 0.8448(6) 0.4250(5) 0.058(4) Uani 1 1 d D . .
O10B O 0.5507(9) 0.8391(6) 0.4890(5) 0.084(5) Uani 1 1 d D . .
O10C O 0.5414(12) 0.9366(6) 0.4965(5) 0.104(6) Uani 1 1 d D . .
N11 N -0.0649(11) 0.4874(6) 0.4004(6) 0.066(5) Uiso 1 1 d D . .
O11A O -0.0429(9) 0.4442(6) 0.3688(5) 0.060(4) Uani 1 1 d D . .
O11B O -0.0475(9) 0.5455(6) 0.4049(5) 0.067(4) Uani 1 1 d D . .
O11C O -0.1026(10) 0.4774(7) 0.4347(6) 0.086(5) Uani 1 1 d D . .
N12 N 0.3454(11) 0.1951(7) 0.1283(7) 0.080(6) Uiso 1 1 d D . .
O12A O 0.2847(10) 0.2203(6) 0.1148(6) 0.085(5) Uani 1 1 d D . .
O12B O 0.4113(14) 0.2431(8) 0.1628(11) 0.241(16) Uani 1 1 d D . .
O12C O 0.3393(10) 0.1365(7) 0.1071(6) 0.096(5) Uani 1 1 d D . .
Zn5 Zn 1.01083(13) 0.21756(10) 0.41976(8) 0.0376(6) Uani 1 1 d . . .
Zn6 Zn 0.68915(13) 0.19816(9) 0.18757(8) 0.0390(6) Uani 1 1 d . . .
Zn7 Zn 0.41538(13) -0.05900(9) 0.24874(8) 0.0377(6) Uani 1 1 d . . .
Zn8 Zn 0.83908(13) -0.14904(10) 0.24166(8) 0.0381(6) Uani 1 1 d . . .
S5 S 0.9617(3) 0.1116(2) 0.34963(18) 0.0465(13) Uani 1 1 d D . .
S6 S 0.7763(3) 0.2244(2) 0.27255(17) 0.0464(14) Uani 1 1 d D . .
S7 S 0.4816(3) 0.00115(19) 0.20859(17) 0.0446(13) Uani 1 1 d D . .
S8 S 0.7220(3) -0.1147(2) 0.26769(16) 0.0456(14) Uani 1 1 d D . .
N13 N 0.9329(8) 0.2049(5) 0.4721(5) 0.040(4) Uiso 1 1 d D . .
N14 N 0.9698(8) 0.2931(5) 0.4109(4) 0.027(3) Uiso 1 1 d D . .
N15 N 0.7577(8) 0.1470(6) 0.1390(5) 0.040(4) Uiso 1 1 d D . .
N16 N 0.5668(7) 0.1270(6) 0.1472(4) 0.030(3) Uiso 1 1 d D . .
N17 N 0.4355(8) 0.0154(6) 0.3243(5) 0.037(4) Uiso 1 1 d D . .
N18 N 0.4738(8) -0.1196(6) 0.2738(4) 0.035(4) Uiso 1 1 d D . .
N19 N 0.8216(7) -0.1517(7) 0.1664(5) 0.047(4) Uiso 1 1 d D . .
N20 N 0.9652(8) -0.0743(5) 0.2781(4) 0.030(3) Uiso 1 1 d D . .
C61 C 0.9377(7) 0.0623(4) 0.3907(4) 0.048(5) Uiso 1 1 d GD . .
C62 C 0.9382(7) -0.0015(5) 0.3657(3) 0.029(4) Uiso 1 1 d GD . .
C63 C 0.8982(7) -0.0503(3) 0.3824(4) 0.038(5) Uiso 1 1 d G . .
H63A H 0.8985 -0.0940 0.3653 0.046 Uiso 1 1 calc R . .
C64 C 0.8576(6) -0.0353(4) 0.4242(4) 0.025(4) Uiso 1 1 d GD A .
C65 C 0.8572(6) 0.0285(4) 0.4492(3) 0.038(5) Uiso 1 1 d G . .
H65A H 0.8295 0.0387 0.4778 0.045 Uiso 1 1 calc R . .
C66 C 0.8972(7) 0.0773(3) 0.4325(4) 0.041(5) Uiso 1 1 d GD . .
C67 C 0.8974(11) 0.1439(4) 0.4629(6) 0.050(5) Uiso 1 1 d D . .
H67A H 0.8555 0.1408 0.4835 0.061 Uiso 1 1 calc R . .
C68 C 0.9266(11) 0.2665(6) 0.5106(5) 0.045(5) Uiso 1 1 d D . .
H68A H 0.9893 0.2918 0.5378 0.054 Uiso 1 1 calc R . .
H68B H 0.8859 0.2545 0.5318 0.054 Uiso 1 1 calc R . .
C69 C 0.8905(9) 0.3116(7) 0.4845(6) 0.038(5) Uiso 1 1 d D . .
H69A H 0.8810 0.3470 0.5135 0.045 Uiso 1 1 calc R . .
H69B H 0.8295 0.2862 0.4553 0.045 Uiso 1 1 calc R . .
C70 C 0.9571(10) 0.3419(6) 0.4586(5) 0.039(5) Uiso 1 1 d D . .
H70A H 0.9333 0.3738 0.4456 0.046 Uiso 1 1 calc R . .
H70B H 1.0183 0.3663 0.4878 0.046 Uiso 1 1 calc R . .
C71 C 0.9452(10) 0.2890(6) 0.3599(4) 0.043(5) Uiso 1 1 d D . .
H71A H 0.9137 0.3189 0.3531 0.051 Uiso 1 1 calc R . .
C72 C 0.8849(4) 0.2147(5) 0.2610(4) 0.033(4) Uiso 1 1 d GD . .
C73 C 0.9586(6) 0.2450(4) 0.3108(3) 0.033(4) Uiso 1 1 d GD . .
C74 C 1.0449(5) 0.2362(5) 0.3127(3) 0.031(4) Uiso 1 1 d G . .
H74A H 1.0952 0.2569 0.3467 0.037 Uiso 1 1 calc R . .
C75 C 1.0574(4) 0.1971(5) 0.2649(4) 0.035(4) Uiso 1 1 d GD . .
C76 C 0.9837(6) 0.1668(4) 0.2151(3) 0.036(4) Uiso 1 1 d G . .
H76A H 0.9922 0.1401 0.1824 0.043 Uiso 1 1 calc R . .
C77 C 0.8975(5) 0.1756(5) 0.2132(3) 0.034(4) Uiso 1 1 d GD . .
C78 C 0.8384(8) 0.1403(7) 0.1547(4) 0.036(4) Uiso 1 1 d D . .
H78A H 0.8596 0.1128 0.1287 0.043 Uiso 1 1 calc R . .
C79 C 0.7112(9) 0.1074(7) 0.0784(5) 0.048(5) Uiso 1 1 d D . .
H79A H 0.7501 0.0810 0.0645 0.057 Uiso 1 1 calc R . .
H79B H 0.7059 0.1372 0.0579 0.057 Uiso 1 1 calc R . .
C80 C 0.6147(8) 0.0617(7) 0.0663(7) 0.043(5) Uiso 1 1 d D . .
H80A H 0.5876 0.0368 0.0255 0.052 Uiso 1 1 calc R . .
H80B H 0.6214 0.0297 0.0842 0.052 Uiso 1 1 calc R . .
C81 C 0.5463(10) 0.0950(8) 0.0859(5) 0.042(5) Uiso 1 1 d D . .
H81A H 0.5424 0.1285 0.0694 0.051 Uiso 1 1 calc R . .
H81B H 0.4842 0.0617 0.0704 0.051 Uiso 1 1 calc R . .
C82 C 0.5077(8) 0.1000(6) 0.1665(3) 0.028(4) Uiso 1 1 d D . .
H82A H 0.4581 0.0613 0.1428 0.034 Uiso 1 1 calc R . .
C83 C 0.4937(7) 0.0863(2) 0.2509(4) 0.027(4) Uiso 1 1 d GD . .
C84 C 0.5183(7) 0.1303(4) 0.2259(3) 0.040(5) Uiso 1 1 d GD . .
C85 C 0.5402(7) 0.1972(4) 0.2552(4) 0.040(5) Uiso 1 1 d G . .
H85A H 0.5570 0.2273 0.2380 0.048 Uiso 1 1 calc R . .
C86 C 0.5376(7) 0.2201(2) 0.3095(4) 0.051(5) Uiso 1 1 d GD . .
C87 C 0.5131(7) 0.1761(4) 0.3346(3) 0.048(5) Uiso 1 1 d G . .
H87A H 0.5113 0.1918 0.3717 0.058 Uiso 1 1 calc R . .
C88 C 0.4911(7) 0.1092(4) 0.3053(4) 0.031(4) Uiso 1 1 d GD . .
C89 C 0.4631(10) 0.0784(6) 0.3425(5) 0.042(5) Uiso 1 1 d D . .
H89A H 0.4653 0.1040 0.3789 0.050 Uiso 1 1 calc R . .
C90 C 0.4220(11) -0.0058(8) 0.3704(6) 0.046(5) Uiso 1 1 d D . .
H90A H 0.3563 -0.0310 0.3616 0.055 Uiso 1 1 calc R . .
H90B H 0.4412 0.0322 0.4060 0.055 Uiso 1 1 calc R . .
C91 C 0.4849(11) -0.0489(6) 0.3732(6) 0.049(5) Uiso 1 1 d D . .
H91A H 0.4925 -0.0550 0.4092 0.059 Uiso 1 1 calc R . .
H91B H 0.5467 -0.0234 0.3753 0.059 Uiso 1 1 calc R . .
C92 C 0.4600(12) -0.1167(7) 0.3280(5) 0.044(5) Uiso 1 1 d D . .
H92A H 0.4972 -0.1414 0.3433 0.053 Uiso 1 1 calc R . .
H92B H 0.3939 -0.1399 0.3203 0.053 Uiso 1 1 calc R . .
C93 C 0.5264(10) -0.1496(7) 0.2528(4) 0.034(4) Uiso 1 1 d D . .
H93A H 0.5558 -0.1700 0.2751 0.041 Uiso 1 1 calc R . .
C94 C 0.6386(5) -0.1524(5) 0.1974(2) 0.040(5) Uiso 1 1 d GD . .
C95 C 0.5497(6) -0.1583(5) 0.2011(3) 0.038(5) Uiso 1 1 d GD . .
C96 C 0.4761(5) -0.1704(5) 0.1542(4) 0.038(5) Uiso 1 1 d G . .
H96A H 0.4154 -0.1745 0.1568 0.045 Uiso 1 1 calc R . .
C97 C 0.4912(5) -0.1766(5) 0.1036(3) 0.037(5) Uiso 1 1 d GD . .
C98 C 0.5801(6) -0.1706(5) 0.0999(2) 0.045(5) Uiso 1 1 d G . .
H98A H 0.5904 -0.1747 0.0653 0.054 Uiso 1 1 calc R . .
C99 C 0.6537(4) -0.1585(5) 0.1468(3) 0.039(5) Uiso 1 1 d GD . .
C100 C 0.7430(6) -0.1532(8) 0.1362(6) 0.042(5) Uiso 1 1 d D . .
H10C H 0.7426 -0.1503 0.1012 0.050 Uiso 1 1 calc R . .
C101 C 0.9003(8) -0.1474(7) 0.1436(6) 0.037(4) Uiso 1 1 d D . .
H10D H 0.8803 -0.1458 0.1059 0.044 Uiso 1 1 calc R . .
H10E H 0.9215 -0.1864 0.1404 0.044 Uiso 1 1 calc R . .
C102 C 0.9791(10) -0.0853(7) 0.1831(5) 0.045(5) Uiso 1 1 d D . .
H10F H 1.0281 -0.0791 0.1655 0.054 Uiso 1 1 calc R . .
H10G H 0.9549 -0.0475 0.1875 0.054 Uiso 1 1 calc R . .
C103 C 1.0237(9) -0.0842(9) 0.2411(5) 0.048(5) Uiso 1 1 d D . .
H10H H 1.0368 -0.1262 0.2372 0.057 Uiso 1 1 calc R . .
H10I H 1.0838 -0.0487 0.2592 0.057 Uiso 1 1 calc R . .
C104 C 0.9807(10) -0.0238(7) 0.3223(5) 0.048(5) Uiso 1 1 d D . .
H10J H 1.0365 0.0089 0.3289 0.058 Uiso 1 1 calc R . .
C105 C 0.8125(8) -0.0909(5) 0.4421(6) 0.044(5) Uiso 1 1 d D . .
C106 C 0.8952(13) -0.1153(14) 0.4635(11) 0.072(13) Uiso 0.50 1 d PD A 1
H10K H 0.9531 -0.0867 0.4643 0.108 Uiso 0.50 1 calc PR A 1
H10L H 0.8845 -0.1602 0.4385 0.108 Uiso 0.50 1 calc PR A 1
H10M H 0.9001 -0.1142 0.5013 0.108 Uiso 0.50 1 calc PR A 1
C107 C 0.7752(19) -0.0622(13) 0.4910(9) 0.062(12) Uiso 0.50 1 d PD A 1
H10N H 0.8271 -0.0402 0.5260 0.093 Uiso 0.50 1 calc PR A 1
H10O H 0.7304 -0.0978 0.4939 0.093 Uiso 0.50 1 calc PR A 1
H10P H 0.7447 -0.0306 0.4836 0.093 Uiso 0.50 1 calc PR A 1
C108 C 0.7330(14) -0.1494(11) 0.3936(8) 0.059(11) Uiso 0.50 1 d PD A 1
H10Q H 0.7601 -0.1793 0.3720 0.089 Uiso 0.50 1 calc PR A 1
H10R H 0.6963 -0.1327 0.3692 0.089 Uiso 0.50 1 calc PR A 1
H10S H 0.6929 -0.1730 0.4093 0.089 Uiso 0.50 1 calc PR A 1
C10A C 0.828(2) -0.1579(10) 0.4140(12) 0.073(13) Uiso 0.50 1 d PD A 2
H10T H 0.8944 -0.1520 0.4225 0.109 Uiso 0.50 1 calc PR A 2
H10U H 0.7983 -0.1740 0.3734 0.109 Uiso 0.50 1 calc PR A 2
H10V H 0.7999 -0.1898 0.4283 0.109 Uiso 0.50 1 calc PR A 2
C10B C 0.860(2) -0.0647(15) 0.5066(6) 0.096(16) Uiso 0.50 1 d PD A 2
H10W H 0.9273 -0.0580 0.5148 0.144 Uiso 0.50 1 calc PR A 2
H10X H 0.8341 -0.0967 0.5214 0.144 Uiso 0.50 1 calc PR A 2
H10Y H 0.8500 -0.0230 0.5242 0.144 Uiso 0.50 1 calc PR A 2
C10C C 0.7061(10) -0.1002(16) 0.4289(14) 0.122(19) Uiso 0.50 1 d PD A 2
H10Z H 0.6967 -0.0580 0.4460 0.183 Uiso 0.50 1 calc PR A 2
H11B H 0.6789 -0.1314 0.4441 0.183 Uiso 0.50 1 calc PR A 2
H11C H 0.6761 -0.1172 0.3884 0.183 Uiso 0.50 1 calc PR A 2
C109 C 1.1457(5) 0.1767(5) 0.2594(4) 0.050(5) Uiso 1 1 d D . .
C110 C 1.1801(10) 0.1852(6) 0.2104(5) 0.049(5) Uiso 1 1 d D . .
H11D H 1.2355 0.1710 0.2110 0.073 Uiso 1 1 calc R . .
H11E H 1.1954 0.2313 0.2148 0.073 Uiso 1 1 calc R . .
H11F H 1.1310 0.1584 0.1747 0.073 Uiso 1 1 calc R . .
C111 C 1.1290(10) 0.1040(5) 0.2548(5) 0.047(5) Uiso 1 1 d D . .
H11G H 1.1842 0.0911 0.2511 0.071 Uiso 1 1 calc R . .
H11H H 1.0753 0.0754 0.2219 0.071 Uiso 1 1 calc R . .
H11I H 1.1172 0.1000 0.2884 0.071 Uiso 1 1 calc R . .
C112 C 1.2216(10) 0.2232(6) 0.3163(4) 0.064(6) Uiso 1 1 d D . .
H11J H 1.2809 0.2146 0.3171 0.096 Uiso 1 1 calc R . .
H11K H 1.2028 0.2153 0.3470 0.096 Uiso 1 1 calc R . .
H11L H 1.2288 0.2689 0.3206 0.096 Uiso 1 1 calc R . .
C113 C 0.5697(9) 0.2951(3) 0.3469(5) 0.084(7) Uiso 1 1 d D . .
C114 C 0.4966(10) 0.3169(9) 0.3740(7) 0.098(8) Uiso 1 1 d D . .
H11M H 0.5212 0.3639 0.3968 0.148 Uiso 1 1 calc R . .
H11N H 0.4842 0.2924 0.3977 0.148 Uiso 1 1 calc R . .
H11O H 0.4389 0.3080 0.3445 0.148 Uiso 1 1 calc R . .
C115 C 0.5888(13) 0.3347(10) 0.3093(7) 0.132(10) Uiso 1 1 d D . .
H11P H 0.6102 0.3818 0.3319 0.198 Uiso 1 1 calc R . .
H11Q H 0.5314 0.3242 0.2789 0.198 Uiso 1 1 calc R . .
H11R H 0.6365 0.3230 0.2935 0.198 Uiso 1 1 calc R . .
C116 C 0.6626(10) 0.3117(10) 0.3947(7) 0.104(8) Uiso 1 1 d D . .
H11S H 0.6838 0.3586 0.4178 0.156 Uiso 1 1 calc R . .
H11T H 0.7101 0.3008 0.3782 0.156 Uiso 1 1 calc R . .
H11U H 0.6521 0.2862 0.4178 0.156 Uiso 1 1 calc R . .
C117 C 0.4156(6) -0.1895(6) 0.0482(3) 0.061(6) Uiso 1 1 d D . .
C118 C 0.3198(9) -0.1968(8) 0.0582(7) 0.073(6) Uiso 1 1 d D . .
H11V H 0.3007 -0.2369 0.0654 0.110 Uiso 1 1 calc R . .
H11W H 0.2734 -0.1991 0.0250 0.110 Uiso 1 1 calc R . .
H11X H 0.3252 -0.1588 0.0905 0.110 Uiso 1 1 calc R . .
C119 C 0.4099(12) -0.2511(7) -0.0011(6) 0.090(7) Uiso 1 1 d D . .
H11Y H 0.3890 -0.2904 0.0068 0.136 Uiso 1 1 calc R . .
H11Z H 0.4714 -0.2471 -0.0056 0.136 Uiso 1 1 calc R . .
H12A H 0.3657 -0.2544 -0.0356 0.136 Uiso 1 1 calc R . .
C120 C 0.4463(12) -0.1266(6) 0.0357(8) 0.098(8) Uiso 1 1 d D . .
H12B H 0.5067 -0.1225 0.0296 0.146 Uiso 1 1 calc R . .
H12C H 0.4515 -0.0881 0.0675 0.146 Uiso 1 1 calc R . .
H12D H 0.4001 -0.1295 0.0022 0.146 Uiso 1 1 calc R . .
N21 N 1.1789(9) 0.2803(7) 0.4915(5) 0.066(5) Uiso 1 1 d D . .
O21A O 1.1481(8) 0.2402(7) 0.4425(5) 0.069(4) Uani 1 1 d D . .
O21B O 1.2644(9) 0.2972(7) 0.5135(6) 0.096(5) Uani 1 1 d D . .
O21C O 1.1351(9) 0.3085(7) 0.5191(5) 0.083(5) Uani 1 1 d D . .
N22 N 0.6631(11) 0.2966(7) 0.1623(7) 0.059(5) Uiso 1 1 d D . .
O22A O 0.6946(12) 0.2577(8) 0.1336(8) 0.126(6) Uani 1 1 d D . .
O22B O 0.6529(12) 0.2922(8) 0.2061(7) 0.134(7) Uani 1 1 d D . .
O22C O 0.6550(9) 0.3481(7) 0.1569(6) 0.079(4) Uani 1 1 d D . .
N23 N 0.2321(8) -0.1038(5) 0.2019(6) 0.050(4) Uiso 1 1 d D . .
O23A O 0.2927(7) -0.1306(5) 0.2107(4) 0.047(3) Uani 1 1 d D . .
O23B O 0.2499(8) -0.0435(6) 0.2241(5) 0.068(4) Uani 1 1 d D . .
O23C O 0.1558(8) -0.1444(6) 0.1708(5) 0.068(4) Uani 1 1 d D . .
N24 N 0.8816(10) -0.2582(6) 0.2407(6) 0.057(5) Uiso 1 1 d D . .
O24A O 0.8501(8) -0.2215(6) 0.2714(5) 0.065(4) Uani 1 1 d D . .
O24C O 0.8984(8) -0.3094(6) 0.2413(5) 0.066(4) Uani 1 1 d D . .
O24B O 0.9031(10) -0.2460(7) 0.2020(6) 0.091(5) Uani 1 1 d D . .
N1S N 0.2118(12) 0.0194(8) 0.3639(7) 0.085(6) Uiso 1 1 d D . .
C1S C 0.2481(13) 0.0790(8) 0.3842(8) 0.068(6) Uiso 1 1 d D . .
C2S C 0.2928(14) 0.1458(8) 0.4082(8) 0.081(7) Uiso 1 1 d D . .
H2S1 H 0.2459 0.1682 0.4037 0.121 Uiso 1 1 d R . .
H2S2 H 0.3378 0.1583 0.3900 0.121 Uiso 1 1 d R . .
H2S3 H 0.3251 0.1584 0.4481 0.121 Uiso 1 1 d R . .
N2S N 0.2839(11) -0.0419(8) 0.0502(7) 0.078(5) Uiso 1 1 d D . .
C3S C 0.2529(13) -0.0173(9) 0.0871(7) 0.067(6) Uiso 1 1 d D . .
C4S C 0.2207(15) 0.0115(11) 0.1297(8) 0.094(8) Uiso 1 1 d D . .
H4S1 H 0.2665 0.0216 0.1659 0.141 Uiso 1 1 d R . .
H4S2 H 0.1623 -0.0192 0.1259 0.141 Uiso 1 1 d R . .
H4S3 H 0.2099 0.0519 0.1273 0.141 Uiso 1 1 d R . .
N3S N 0.7777(13) -0.0175(9) 0.1213(7) 0.099(6) Uiso 1 1 d D . .
C5S C 0.7621(13) 0.0030(9) 0.1656(7) 0.068(6) Uiso 1 1 d D . .
C6S C 0.7446(14) 0.0251(10) 0.2156(7) 0.075(7) Uiso 1 1 d D . .
H6S1 H 0.6786 0.0040 0.2084 0.113 Uiso 1 1 d R . .
H6S2 H 0.7577 0.0727 0.2291 0.113 Uiso 1 1 d R . .
H6S3 H 0.7824 0.0134 0.2438 0.113 Uiso 1 1 d R . .
N4S N 0.7051(14) 0.5801(10) 0.2667(8) 0.118(7) Uiso 1 1 d D . .
C7S C 0.7641(15) 0.6277(10) 0.3051(9) 0.093(8) Uiso 1 1 d D . .
C8S C 0.8301(15) 0.6802(10) 0.3497(9) 0.105(8) Uiso 1 1 d D . .
H8S1 H 0.8061 0.6946 0.3808 0.158 Uiso 1 1 d R . .
H8S2 H 0.8469 0.7161 0.3368 0.158 Uiso 1 1 d R . .
H8S3 H 0.8852 0.6674 0.3621 0.158 Uiso 1 1 d R . .
N5S N 0.6770(11) 0.1619(8) 0.4415(7) 0.081(5) Uiso 1 1 d D . .
C9S C 0.6910(14) 0.1311(10) 0.3989(7) 0.079(7) Uiso 1 1 d D . .
C10S C 0.7040(14) 0.0978(10) 0.3496(7) 0.083(7) Uiso 1 1 d D . .
H100 H 0.6437 0.0786 0.3199 0.125 Uiso 1 1 d R . .
H101 H 0.7299 0.0629 0.3535 0.125 Uiso 1 1 d R . .
H102 H 0.7465 0.1281 0.3401 0.125 Uiso 1 1 d R . .
N6S N 0.9946(13) 0.0318(10) 0.0817(8) 0.122(7) Uiso 1 1 d D . .
C11S C 0.9248(14) -0.0074(10) 0.0438(9) 0.096(8) Uiso 1 1 d D . .
C12S C 0.8452(13) -0.0538(10) 0.0037(8) 0.086(7) Uiso 1 1 d D . .
H12E H 0.8447 -0.0978 0.0023 0.129 Uiso 1 1 d R . .
H12F H 0.8438 -0.0514 -0.0327 0.129 Uiso 1 1 d R . .
H12G H 0.7906 -0.0447 0.0126 0.129 Uiso 1 1 d R . .
N7S N 0.3659(13) 0.5335(15) 0.2682(13) 0.079(11) Uiso 0.50 1 d PD B 1
C13S C 0.2837(11) 0.5278(9) 0.2484(8) 0.071(6) Uiso 0.50 1 d PD B 1
C14S C 0.1940(12) 0.5278(9) 0.2265(8) 0.086(7) Uiso 0.50 1 d PD B 1
H14B H 0.1694 0.5414 0.2574 0.129 Uiso 0.50 1 d PR B 1
H14C H 0.1550 0.4837 0.2002 0.129 Uiso 0.50 1 d PR B 1
H14D H 0.1937 0.5585 0.2072 0.129 Uiso 0.50 1 d PR B 1
N7T N 0.1168(14) 0.5332(14) 0.2093(12) 0.066(10) Uiso 0.50 1 d PD C 2
C13T C 0.1940(12) 0.5278(9) 0.2265(8) 0.086(7) Uiso 0.50 1 d PD C 2
C14T C 0.2837(11) 0.5278(9) 0.2484(8) 0.071(6) Uiso 0.50 1 d PD C 2
H14E H 0.3059 0.5095 0.2158 0.106 Uiso 0.50 1 d PR C 2
H14F H 0.2863 0.5032 0.2707 0.106 Uiso 0.50 1 d PR C 2
H14G H 0.3255 0.5740 0.2691 0.106 Uiso 0.50 1 d PR C 2
N8S N 0.1600(18) 0.3566(14) -0.0668(13) 0.205(13) Uiso 1 1 d D . .
C15S C 0.2166(16) 0.3286(12) -0.0549(11) 0.113(9) Uiso 1 1 d D . .
C16S C 0.2808(12) 0.2974(9) -0.0415(7) 0.059(6) Uiso 1 1 d D . .
H16B H 0.2483 0.2502 -0.0576 0.088 Uiso 1 1 d R . .
H16C H 0.3070 0.3117 -0.0009 0.088 Uiso 1 1 d R . .
H16D H 0.3309 0.3069 -0.0571 0.088 Uiso 1 1 d R . .
N9S N 0.7425(13) 0.5313(12) 0.3792(10) 0.152(9) Uiso 1 1 d D . .
C17S C 0.6655(13) 0.5286(11) 0.3844(9) 0.098(8) Uiso 1 1 d D . .
C18S C 0.5808(12) 0.5200(9) 0.3936(8) 0.065(6) Uiso 1 1 d D . .
H18B H 0.5411 0.4750 0.3705 0.097 Uiso 1 1 d R . .
H18C H 0.5509 0.5507 0.3836 0.097 Uiso 1 1 d R . .
H18D H 0.5901 0.5274 0.4331 0.097 Uiso 1 1 d R . .
N10S N -0.332(3) 0.430(2) 0.0869(19) 0.29(2) Uiso 1 1 d D . .
C19S C -0.268(3) 0.481(2) 0.104(2) 0.30(3) Uiso 1 1 d D . .
C20S C -0.188(3) 0.534(2) 0.123(2) 0.30(3) Uiso 1 1 d D . .
H20C H -0.1357 0.5220 0.1410 0.443 Uiso 1 1 d R . .
H20D H -0.1934 0.5729 0.1504 0.443 Uiso 1 1 d R . .
H20E H -0.1786 0.5437 0.0912 0.443 Uiso 1 1 d 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
_geom_angle_publ_flag
O9A Zn1 N1 86.2(6) . . ?
O9A Zn1 N2 97.0(6) . . ?
N1 Zn1 N2 95.9(5) . . ?
O9A Zn1 S1 135.3(5) . . ?
N1 Zn1 S1 100.2(3) . . ?
N2 Zn1 S1 125.7(3) . . ?
O9A Zn1 O9B 57.0(4) . . ?
N1 Zn1 O9B 142.3(5) . . ?
N2 Zn1 O9B 96.9(7) . . ?
S1 Zn1 O9B 100.7(5) . . ?
N4 Zn2 N3 102.3(5) . . ?
N4 Zn2 O10A 106.6(5) . . ?
N3 Zn2 O10A 121.8(5) . . ?
N4 Zn2 S2 119.5(4) . . ?
N3 Zn2 S2 94.0(4) . . ?
O10A Zn2 S2 112.9(3) . . ?
N5 Zn3 O11A 115.6(5) . . ?
N5 Zn3 N6 100.4(5) . . ?
O11A Zn3 N6 94.4(5) . . ?
N5 Zn3 S3 100.1(4) . . ?
O11A Zn3 S3 122.5(4) . . ?
N6 Zn3 S3 122.7(3) . . ?
N8 Zn4 N7 93.7(5) . . ?
N8 Zn4 O12A 101.1(6) . . ?
N7 Zn4 O12A 129.1(5) . . ?
N8 Zn4 S4 120.5(4) . . ?
N7 Zn4 S4 96.4(3) . . ?
O12A Zn4 S4 116.0(4) . . ?
C1 S1 Zn1 108.2(4) . . ?
C12 S2 Zn2 106.6(4) . . ?
C23 S3 Zn3 106.8(4) . . ?
C34 S4 Zn4 107.4(4) . . ?
C7 N1 C8 125.0(12) . . ?
C7 N1 Zn1 121.8(10) . . ?
C8 N1 Zn1 112.7(10) . . ?
C11 N2 C10 107.9(10) . . ?
C11 N2 Zn1 133.1(9) . . ?
C10 N2 Zn1 118.4(9) . . ?
C18 N3 C19 106.5(10) . . ?
C18 N3 Zn2 138.2(9) . . ?
C19 N3 Zn2 114.4(10) . . ?
C22 N4 C21 109.7(10) . . ?
C22 N4 Zn2 135.1(9) . . ?
C21 N4 Zn2 114.3(9) . . ?
C29 N5 C30 125.3(11) . . ?
C29 N5 Zn3 122.6(11) . . ?
C30 N5 Zn3 111.6(9) . . ?
C33 N6 C32 110.5(10) . . ?
C33 N6 Zn3 134.8(9) . . ?
C32 N6 Zn3 114.6(9) . . ?
C40 N7 C41 122.0(11) . . ?
C40 N7 Zn4 123.0(10) . . ?
C41 N7 Zn4 115.1(9) . . ?
C44 N8 C43 112.0(10) . . ?
C44 N8 Zn4 127.4(9) . . ?
C43 N8 Zn4 118.0(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 115.9(6) . . ?
C6 C1 S1 124.1(6) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C44 117.1(9) . . ?
C3 C2 C44 122.9(9) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C45 118.0(8) . . ?
C5 C4 C45 121.9(8) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 114.1(9) . . ?
C1 C6 C7 125.8(9) . . ?
N1 C7 C6 134.4(12) . . ?
N1 C7 H7A 112.8 . . ?
C6 C7 H7A 112.8 . . ?
N1 C8 C9 122.5(14) . . ?
N1 C8 H8A 106.7 . . ?
C9 C8 H8A 106.7 . . ?
N1 C8 H8B 106.7 . . ?
C9 C8 H8B 106.7 . . ?
H8A C8 H8B 106.6 . . ?
C10 C9 C8 116.0(15) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C9 109.4(12) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C13 112.3(10) . . ?
N2 C11 H11A 123.8 . . ?
C13 C11 H11A 123.8 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 S2 114.8(6) . . ?
C17 C12 S2 124.9(6) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C11 127.1(9) . . ?
C12 C13 C11 112.9(9) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C49 118.0(8) . . ?
C14 C15 C49 121.9(8) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 C18 111.5(8) . . ?
C12 C17 C18 128.5(8) . . ?
N3 C18 C17 119.2(11) . . ?
N3 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
N3 C19 C20 108.6(11) . . ?
N3 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N3 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 C21 115.8(13) . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
N4 C21 C20 110.7(12) . . ?
N4 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C24 112.4(10) . . ?
N4 C22 H22A 123.8 . . ?
C24 C22 H22A 123.8 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 S3 115.9(6) . . ?
C28 C23 S3 123.7(6) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C22 120.1(9) . . ?
C25 C24 C22 119.9(9) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C53 114.7(8) . . ?
C27 C26 C53 125.3(8) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 C29 117.6(9) . . ?
C23 C28 C29 122.4(9) . . ?
N5 C29 C28 137.6(13) . . ?
N5 C29 H29A 111.2 . . ?
C28 C29 H29A 111.2 . . ?
N5 C30 C31 118.9(13) . . ?
N5 C30 H30A 107.6 . . ?
C31 C30 H30A 107.6 . . ?
N5 C30 H30B 107.6 . . ?
C31 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C32 C31 C30 117.1(14) . . ?
C32 C31 H31A 108.0 . . ?
C30 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
C30 C31 H31B 108.0 . . ?
H31A C31 H31B 107.3 . . ?
N6 C32 C31 104.9(12) . . ?
N6 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
N6 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
N6 C33 C35 116.6(11) . . ?
N6 C33 H33A 121.7 . . ?
C35 C33 H33A 121.7 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 S4 114.6(6) . . ?
C39 C34 S4 125.3(6) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C33 117.7(9) . . ?
C34 C35 C33 122.2(9) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C57 120.8(7) . . ?
C36 C37 C57 119.1(7) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 C40 116.5(9) . . ?
C34 C39 C40 123.3(9) . . ?
N7 C40 C39 136.3(12) . . ?
N7 C40 H40A 111.8 . . ?
C39 C40 H40A 111.8 . . ?
N7 C41 C42 111.9(11) . . ?
N7 C41 H41A 109.2 . . ?
C42 C41 H41A 109.2 . . ?
N7 C41 H41B 109.2 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 111.9(13) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N8 C43 C42 108.7(11) . . ?
N8 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
N8 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N8 C44 C2 115.4(10) . . ?
N8 C44 H44A 122.3 . . ?
C2 C44 H44A 122.3 . . ?
C47 C45 C48 109.22(19) . . ?
C47 C45 C46 109.18(19) . . ?
C48 C45 C46 109.10(19) . . ?
C47 C45 C4 105.5(9) . . ?
C48 C45 C4 114.5(9) . . ?
C46 C45 C4 109.3(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 108.81(19) . . ?
C51 C49 C50 108.76(19) . . ?
C52 C49 C50 108.85(19) . . ?
C51 C49 C15 108.8(10) . . ?
C52 C49 C15 108.1(9) . . ?
C50 C49 C15 113.4(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C26 99.6(9) . . ?
C56 C53 C54 109.49(19) . . ?
C26 C53 C54 120.2(8) . . ?
C56 C53 C55 109.53(19) . . ?
C26 C53 C55 108.0(8) . . ?
C54 C53 C55 109.42(19) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C37 C57 C58 99.7(9) . . ?
C37 C57 C60 115.6(10) . . ?
C58 C57 C60 109.6(2) . . ?
C37 C57 C59 112.4(9) . . ?
C58 C57 C59 109.5(2) . . ?
C60 C57 C59 109.5(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9B N9 O9C 120.1(16) . . ?
O9B N9 O9A 119.0(17) . . ?
O9C N9 O9A 119.6(17) . . ?
N9 O9A Zn1 100.5(11) . . ?
N9 O9B Zn1 83.1(12) . . ?
O10B N10 O10A 110.6(12) . . ?
O10B N10 O10C 123.3(13) . . ?
O10A N10 O10C 126.0(13) . . ?
N10 O10A Zn2 123.2(9) . . ?
O11C N11 O11B 111.5(12) . . ?
O11C N11 O11A 122.4(13) . . ?
O11B N11 O11A 126.0(13) . . ?
N11 O11A Zn3 111.1(10) . . ?
O12B N12 O12C 131.3(17) . . ?
O12B N12 O12A 102.9(15) . . ?
O12C N12 O12A 125.6(17) . . ?
N12 O12A Zn4 120.5(11) . . ?
O21A Zn5 N14 111.0(5) . . ?
O21A Zn5 N13 124.0(5) . . ?
N14 Zn5 N13 93.3(4) . . ?
O21A Zn5 S5 102.7(4) . . ?
N14 Zn5 S5 124.9(3) . . ?
N13 Zn5 S5 102.6(3) . . ?
N16 Zn6 N15 93.0(5) . . ?
N16 Zn6 S6 126.7(3) . . ?
N15 Zn6 S6 103.6(3) . . ?
N16 Zn6 O22A 103.8(6) . . ?
N15 Zn6 O22A 83.7(5) . . ?
S6 Zn6 O22A 127.9(5) . . ?
N16 Zn6 O22B 105.0(6) . . ?
N15 Zn6 O22B 139.5(5) . . ?
S6 Zn6 O22B 94.3(4) . . ?
O22A Zn6 O22B 57.1(4) . . ?
N18 Zn7 O23A 90.5(5) . . ?
N18 Zn7 N17 102.3(4) . . ?
O23A Zn7 N17 119.3(5) . . ?
N18 Zn7 S7 120.9(3) . . ?
O23A Zn7 S7 124.5(3) . . ?
N17 Zn7 S7 98.7(3) . . ?
N19 Zn8 O24A 128.9(5) . . ?
N19 Zn8 N20 96.0(5) . . ?
O24A Zn8 N20 108.5(5) . . ?
N19 Zn8 S8 106.1(3) . . ?
O24A Zn8 S8 105.2(4) . . ?
N20 Zn8 S8 111.6(3) . . ?
C61 S5 Zn5 99.8(4) . . ?
C72 S6 Zn6 100.7(3) . . ?
C83 S7 Zn7 105.1(3) . . ?
C94 S8 Zn8 94.7(3) . . ?
C67 N13 C68 133.1(11) . . ?
C67 N13 Zn5 111.8(10) . . ?
C68 N13 Zn5 115.1(8) . . ?
C71 N14 C70 125.5(10) . . ?
C71 N14 Zn5 113.2(9) . . ?
C70 N14 Zn5 120.7(8) . . ?
C78 N15 C79 109.7(10) . . ?
C78 N15 Zn6 128.8(9) . . ?
C79 N15 Zn6 121.4(9) . . ?
C82 N16 C81 114.4(10) . . ?
C82 N16 Zn6 130.1(8) . . ?
C81 N16 Zn6 115.1(8) . . ?
C89 N17 C90 109.2(10) . . ?
C89 N17 Zn7 134.4(9) . . ?
C90 N17 Zn7 116.2(9) . . ?
C93 N18 C92 123.6(10) . . ?
C93 N18 Zn7 127.7(9) . . ?
C92 N18 Zn7 108.0(8) . . ?
C100 N19 C101 118.3(10) . . ?
C100 N19 Zn8 120.6(9) . . ?
C101 N19 Zn8 120.9(9) . . ?
C104 N20 C103 127.6(11) . . ?
C104 N20 Zn8 122.1(9) . . ?
C103 N20 Zn8 109.6(9) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 S5 112.1(6) . . ?
C66 C61 S5 125.4(6) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C104 125.7(9) . . ?
C63 C62 C104 114.3(9) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 C105 119.2(8) . . ?
C65 C64 C105 120.8(8) . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C67 116.4(8) . . ?
C61 C66 C67 123.5(9) . . ?
N13 C67 C66 143.8(14) . . ?
N13 C67 H67A 108.1 . . ?
C66 C67 H67A 108.1 . . ?
N13 C68 C69 117.3(12) . . ?
N13 C68 H68A 108.0 . . ?
C69 C68 H68A 108.0 . . ?
N13 C68 H68B 108.0 . . ?
C69 C68 H68B 108.0 . . ?
H68A C68 H68B 107.2 . . ?
C68 C69 C70 112.2(12) . . ?
C68 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
N14 C70 C69 113.7(11) . . ?
N14 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
N14 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N14 C71 C73 129.5(11) . . ?
N14 C71 H71A 115.3 . . ?
C73 C71 H71A 115.3 . . ?
C73 C72 C77 120.0 . . ?
C73 C72 S6 110.8(6) . . ?
C77 C72 S6 128.6(6) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C71 119.0(8) . . ?
C74 C73 C71 120.9(8) . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C109 127.8(7) . . ?
C76 C75 C109 112.0(7) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 C78 105.6(8) . . ?
C72 C77 C78 134.3(8) . . ?
N15 C78 C77 119.3(10) . . ?
N15 C78 H78A 120.4 . . ?
C77 C78 H78A 120.4 . . ?
N15 C79 C80 112.3(11) . . ?
N15 C79 H79A 109.1 . . ?
C80 C79 H79A 109.1 . . ?
N15 C79 H79B 109.1 . . ?
C80 C79 H79B 109.1 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C79 115.6(13) . . ?
C81 C80 H80A 108.4 . . ?
C79 C80 H80A 108.4 . . ?
C81 C80 H80B 108.4 . . ?
C79 C80 H80B 108.4 . . ?
H80A C80 H80B 107.4 . . ?
N16 C81 C80 117.3(11) . . ?
N16 C81 H81A 108.0 . . ?
C80 C81 H81A 108.0 . . ?
N16 C81 H81B 108.0 . . ?
C80 C81 H81B 108.0 . . ?
H81A C81 H81B 107.2 . . ?
N16 C82 C84 118.7(10) . . ?
N16 C82 H82A 120.7 . . ?
C84 C82 H82A 120.7 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 S7 113.2(6) . . ?
C88 C83 S7 126.4(6) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 C82 124.7(8) . . ?
C83 C84 C82 114.8(8) . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C113 117.0(8) . . ?
C85 C86 C113 122.8(8) . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 C89 105.0(8) . . ?
C83 C88 C89 134.9(8) . . ?
N17 C89 C88 117.7(10) . . ?
N17 C89 H89A 121.2 . . ?
C88 C89 H89A 121.2 . . ?
N17 C90 C91 102.9(11) . . ?
N17 C90 H90A 111.2 . . ?
C91 C90 H90A 111.2 . . ?
N17 C90 H90B 111.2 . . ?
C91 C90 H90B 111.2 . . ?
H90A C90 H90B 109.1 . . ?
C90 C91 C92 121.4(14) . . ?
C90 C91 H91A 107.0 . . ?
C92 C91 H91A 107.0 . . ?
C90 C91 H91B 107.0 . . ?
C92 C91 H91B 107.0 . . ?
H91A C91 H91B 106.7 . . ?
N18 C92 C91 117.4(12) . . ?
N18 C92 H92A 108.0 . . ?
C91 C92 H92A 108.0 . . ?
N18 C92 H92B 108.0 . . ?
C91 C92 H92B 108.0 . . ?
H92A C92 H92B 107.2 . . ?
N18 C93 C95 132.5(11) . . ?
N18 C93 H93A 113.8 . . ?
C95 C93 H93A 113.8 . . ?
C95 C94 C99 120.0 . . ?
C95 C94 S8 108.7(6) . . ?
C99 C94 S8 129.0(6) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 C93 115.2(8) . . ?
C94 C95 C93 124.7(8) . . ?
C95 C96 C97 120.0 . . ?
C95 C96 H96A 120.0 . . ?
C97 C96 H96A 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 C117 114.6(8) . . ?
C96 C97 C117 125.4(8) . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98A 120.0 . . ?
C97 C98 H98A 120.0 . . ?
C98 C99 C94 120.0 . . ?
C98 C99 C100 113.5(8) . . ?
C94 C99 C100 126.5(8) . . ?
N19 C100 C99 130.8(11) . . ?
N19 C100 H10C 114.6 . . ?
C99 C100 H10C 114.6 . . ?
N19 C101 C102 108.2(11) . . ?
N19 C101 H10D 110.1 . . ?
C102 C101 H10D 110.1 . . ?
N19 C101 H10E 110.1 . . ?
C102 C101 H10E 110.1 . . ?
H10D C101 H10E 108.4 . . ?
C103 C102 C101 115.8(12) . . ?
C103 C102 H10F 108.3 . . ?
C101 C102 H10F 108.3 . . ?
C103 C102 H10G 108.3 . . ?
C101 C102 H10G 108.3 . . ?
H10F C102 H10G 107.4 . . ?
N20 C103 C102 113.7(11) . . ?
N20 C103 H10H 108.8 . . ?
C102 C103 H10H 108.8 . . ?
N20 C103 H10I 108.8 . . ?
C102 C103 H10I 108.8 . . ?
H10H C103 H10I 107.7 . . ?
N20 C104 C62 139.1(13) . . ?
N20 C104 H10J 110.4 . . ?
C62 C104 H10J 110.4 . . ?
C64 C105 C106 103.4(14) . . ?
C64 C105 C10B 104.5(15) . . ?
C106 C105 C10B 62.9(11) . . ?
C64 C105 C107 110.1(14) . . ?
C106 C105 C107 109.6(2) . . ?
C10B C105 C107 49.8(12) . . ?
C64 C105 C10A 114.0(14) . . ?
C106 C105 C10A 52.5(11) . . ?
C10B C105 C10A 109.6(2) . . ?
C107 C105 C10A 135.1(16) . . ?
C64 C105 C10C 109.3(15) . . ?
C106 C105 C10C 147.2(17) . . ?
C10B C105 C10C 109.6(2) . . ?
C107 C105 C10C 61.0(12) . . ?
C10A C105 C10C 109.6(2) . . ?
C64 C105 C108 114.3(13) . . ?
C106 C105 C108 109.6(2) . . ?
C10B C105 C108 141.0(16) . . ?
C107 C105 C108 109.6(2) . . ?
C10A C105 C108 58.3(12) . . ?
C10C C105 C108 54.2(11) . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C106 H10M 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
H10N C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
H10Q C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C105 C10A H10T 109.5 . . ?
C105 C10A H10U 109.5 . . ?
H10T C10A H10U 109.5 . . ?
C105 C10A H10V 109.5 . . ?
H10T C10A H10V 109.5 . . ?
H10U C10A H10V 109.5 . . ?
C105 C10B H10W 109.5 . . ?
C105 C10B H10X 109.5 . . ?
H10W C10B H10X 109.5 . . ?
C105 C10B H10Y 109.5 . . ?
H10W C10B H10Y 109.5 . . ?
H10X C10B H10Y 109.5 . . ?
C105 C10C H10Z 109.5 . . ?
C105 C10C H11B 109.5 . . ?
H10Z C10C H11B 109.5 . . ?
C105 C10C H11C 109.5 . . ?
H10Z C10C H11C 109.5 . . ?
H11B C10C H11C 109.5 . . ?
C112 C109 C111 109.34(19) . . ?
C112 C109 C110 109.23(19) . . ?
C111 C109 C110 109.18(19) . . ?
C112 C109 C75 102.8(9) . . ?
C111 C109 C75 109.4(8) . . ?
C110 C109 C75 116.6(8) . . ?
C109 C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C111 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C112 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11J C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C115 C113 C116 108.7(2) . . ?
C115 C113 C114 108.71(19) . . ?
C116 C113 C114 108.69(19) . . ?
C115 C113 C86 107.9(12) . . ?
C116 C113 C86 108.9(11) . . ?
C114 C113 C86 113.9(11) . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C113 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C113 C115 H11P 109.5 . . ?
C113 C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
C113 C115 H11R 109.5 . . ?
H11P C115 H11R 109.5 . . ?
H11Q C115 H11R 109.5 . . ?
C113 C116 H11S 109.5 . . ?
C113 C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
C113 C116 H11U 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
C97 C117 C118 108.9(9) . . ?
C97 C117 C119 113.0(10) . . ?
C118 C117 C119 110.3(2) . . ?
C97 C117 C120 103.9(10) . . ?
C118 C117 C120 110.2(2) . . ?
C119 C117 C120 110.3(2) . . ?
C117 C118 H11V 109.5 . . ?
C117 C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C117 C118 H11X 109.5 . . ?
H11V C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
C117 C119 H11Y 109.5 . . ?
C117 C119 H11Z 109.5 . . ?
H11Y C119 H11Z 109.5 . . ?
C117 C119 H12A 109.5 . . ?
H11Y C119 H12A 109.5 . . ?
H11Z C119 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C117 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
O21B N21 O21A 115.4(13) . . ?
O21B N21 O21C 116.9(14) . . ?
O21A N21 O21C 127.4(14) . . ?
N21 O21A Zn5 106.9(10) . . ?
O22B N22 O22C 113.4(15) . . ?
O22B N22 O22A 119.9(17) . . ?
O22C N22 O22A 125.4(17) . . ?
N22 O22A Zn6 91.3(11) . . ?
N22 O22B Zn6 91.2(12) . . ?
O23C N23 O23A 111.6(11) . . ?
O23C N23 O23B 127.3(13) . . ?
O23A N23 O23B 121.0(12) . . ?
N23 O23A Zn7 106.9(9) . . ?
O24C N24 O24B 108.4(12) . . ?
O24C N24 O24A 130.6(14) . . ?
O24B N24 O24A 121.1(14) . . ?
N24 O24A Zn8 106.7(10) . . ?
N1S C1S C2S 177(2) . . ?
C1S C2S H2S1 108.1 . . ?
C1S C2S H2S2 110.6 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.7 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 178(2) . . ?
C3S C4S H4S1 109.8 . . ?
C3S C4S H4S2 108.7 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.9 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N3S C5S C6S 179(2) . . ?
C5S C6S H6S1 107.2 . . ?
C5S C6S H6S2 110.2 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 111.0 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
N4S C7S C8S 178(3) . . ?
C7S C8S H8S1 111.3 . . ?
C7S C8S H8S2 107.8 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.2 . . ?
H8S1 C8S H8S3 109.4 . . ?
H8S2 C8S H8S3 109.5 . . ?
N5S C9S C10S 177(2) . . ?
C9S C10S H100 108.6 . . ?
C9S C10S H101 109.9 . . ?
H100 C10S H101 109.5 . . ?
C9S C10S H102 109.9 . . ?
H100 C10S H102 109.5 . . ?
H101 C10S H102 109.5 . . ?
N6S C11S C12S 176(2) . . ?
C11S C12S H12E 110.4 . . ?
C11S C12S H12F 108.7 . . ?
H12E C12S H12F 109.5 . . ?
C11S C12S H12G 109.3 . . ?
H12E C12S H12G 109.5 . . ?
H12F C12S H12G 109.5 . . ?
N7S C13S C14S 174(2) . . ?
C14S C13S H14G 109.6 . . ?
H14E C13S H14G 105.4 . . ?
H14F C13S H14G 111.9 . . ?
C13S C14S H14B 108.0 . . ?
C13S C14S H14C 110.2 . . ?
H14B C14S H14C 109.5 . . ?
C13S C14S H14D 110.1 . . ?
H14B C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
N8S C15S C16S 180(3) . . ?
C15S C16S H16B 107.6 . . ?
C15S C16S H16C 110.4 . . ?
H16B C16S H16C 109.4 . . ?
C15S C16S H16D 110.4 . . ?
H16B C16S H16D 109.5 . . ?
H16C C16S H16D 109.5 . . ?
N9S C17S C18S 172.6(19) . . ?
C17S C18S H18B 108.7 . . ?
C17S C18S H18C 110.3 . . ?
H18B C18S H18C 109.5 . . ?
C17S C18S H18D 109.4 . . ?
H18B C18S H18D 109.5 . . ?
H18C C18S H18D 109.5 . . ?
N10S C19S C20S 173(3) . . ?
C19S C20S H20C 108.6 . . ?
C19S C20S H20D 112.1 . . ?
H20C C20S H20D 109.5 . . ?
C19S C20S H20E 107.7 . . ?
H20C C20S H20E 109.5 . . ?
H20D C20S H20E 109.5 . . ?
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 O9A 2.029(15) . ?
Zn1 N1 2.032(12) . ?
Zn1 N2 2.144(12) . ?
Zn1 S1 2.190(5) . ?
Zn1 O9B 2.397(18) . ?
Zn2 N4 1.896(12) . ?
Zn2 N3 1.979(12) . ?
Zn2 O10A 2.070(12) . ?
Zn2 S2 2.200(5) . ?
Zn3 N5 1.901(12) . ?
Zn3 O11A 1.988(12) . ?
Zn3 N6 2.130(12) . ?
Zn3 S3 2.227(5) . ?
Zn4 N8 1.953(12) . ?
Zn4 N7 2.036(12) . ?
Zn4 O12A 2.081(13) . ?
Zn4 S4 2.294(5) . ?
S1 C1 1.837(3) . ?
S2 C12 1.842(3) . ?
S3 C23 1.831(3) . ?
S4 C34 1.829(3) . ?
N1 C7 1.287(5) . ?
N1 C8 1.488(5) . ?
N2 C11 1.287(5) . ?
N2 C10 1.488(5) . ?
N3 C18 1.286(5) . ?
N3 C19 1.487(5) . ?
N4 C22 1.286(5) . ?
N4 C21 1.486(5) . ?
N5 C29 1.287(5) . ?
N5 C30 1.488(5) . ?
N6 C33 1.287(5) . ?
N6 C32 1.487(5) . ?
N7 C40 1.287(5) . ?
N7 C41 1.487(5) . ?
N8 C44 1.285(5) . ?
N8 C43 1.487(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C44 1.466(4) . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C45 1.567(3) . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.468(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.526(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C13 1.465(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C49 1.570(3) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.465(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.465(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 C53 1.563(3) . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.468(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.526(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.467(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 C57 1.562(3) . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.467(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9500 . ?
C45 C47 1.565(3) . ?
C45 C48 1.565(3) . ?
C45 C46 1.565(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.567(3) . ?
C49 C52 1.568(3) . ?
C49 C50 1.569(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.563(3) . ?
C53 C54 1.563(3) . ?
C53 C55 1.563(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.562(3) . ?
C57 C60 1.563(3) . ?
C57 C59 1.563(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N9 O9B 1.240(3) . ?
N9 O9C 1.240(3) . ?
N9 O9A 1.241(3) . ?
N10 O10B 1.241(3) . ?
N10 O10A 1.242(3) . ?
N10 O10C 1.242(3) . ?
N11 O11C 1.241(3) . ?
N11 O11B 1.243(3) . ?
N11 O11A 1.243(3) . ?
N12 O12B 1.241(3) . ?
N12 O12C 1.241(3) . ?
N12 O12A 1.241(3) . ?
Zn5 O21A 1.983(12) . ?
Zn5 N14 2.002(11) . ?
Zn5 N13 2.090(12) . ?
Zn5 S5 2.364(5) . ?
Zn6 N16 2.007(11) . ?
Zn6 N15 2.095(12) . ?
Zn6 S6 2.167(4) . ?
Zn6 O22A 2.248(17) . ?
Zn6 O22B 2.250(18) . ?
Zn7 N18 1.988(11) . ?
Zn7 O23A 2.013(11) . ?
Zn7 N17 2.088(12) . ?
Zn7 S7 2.199(5) . ?
Zn8 N19 1.933(12) . ?
Zn8 O24A 2.042(13) . ?
Zn8 N20 2.079(11) . ?
Zn8 S8 2.295(5) . ?
S5 C61 1.822(3) . ?
S6 C72 1.834(3) . ?
S7 C83 1.846(3) . ?
S8 C94 1.821(3) . ?
N13 C67 1.289(5) . ?
N13 C68 1.489(5) . ?
N14 C71 1.286(5) . ?
N14 C70 1.489(5) . ?
N15 C78 1.286(5) . ?
N15 C79 1.488(5) . ?
N16 C82 1.285(5) . ?
N16 C81 1.488(5) . ?
N17 C89 1.287(5) . ?
N17 C90 1.487(5) . ?
N18 C93 1.288(5) . ?
N18 C92 1.488(5) . ?
N19 C100 1.286(5) . ?
N19 C101 1.487(5) . ?
N20 C104 1.289(5) . ?
N20 C103 1.488(5) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C104 1.470(4) . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 C105 1.560(3) . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 C67 1.471(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.525(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.526(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C73 1.469(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9500 . ?
C75 C76 1.3900 . ?
C75 C109 1.565(3) . ?
C76 C77 1.3900 . ?
C76 H76A 0.9500 . ?
C77 C78 1.467(4) . ?
C78 H78A 0.9500 . ?
C79 C80 1.526(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.526(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C84 1.466(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 C87 1.3900 . ?
C86 C113 1.571(3) . ?
C87 C88 1.3900 . ?
C87 H87A 0.9500 . ?
C88 C89 1.466(4) . ?
C89 H89A 0.9500 . ?
C90 C91 1.525(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.527(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C95 1.468(4) . ?
C93 H93A 0.9500 . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C96 H96A 0.9500 . ?
C97 C98 1.3900 . ?
C97 C117 1.557(3) . ?
C98 C99 1.3900 . ?
C98 H98A 0.9500 . ?
C99 C100 1.467(4) . ?
C100 H10C 0.9500 . ?
C101 C102 1.526(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.525(5) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9500 . ?
C105 C106 1.562(3) . ?
C105 C10B 1.562(3) . ?
C105 C107 1.562(3) . ?
C105 C10A 1.562(3) . ?
C105 C10C 1.562(3) . ?
C105 C108 1.562(3) . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C10A H10T 0.9800 . ?
C10A H10U 0.9800 . ?
C10A H10V 0.9800 . ?
C10B H10W 0.9800 . ?
C10B H10X 0.9800 . ?
C10B H10Y 0.9800 . ?
C10C H10Z 0.9800 . ?
C10C H11B 0.9800 . ?
C10C H11C 0.9800 . ?
C109 C112 1.564(3) . ?
C109 C111 1.565(3) . ?
C109 C110 1.565(3) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C113 C115 1.568(3) . ?
C113 C116 1.569(3) . ?
C113 C114 1.569(3) . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 H11P 0.9800 . ?
C115 H11Q 0.9800 . ?
C115 H11R 0.9800 . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C117 C118 1.558(3) . ?
C117 C119 1.558(3) . ?
C117 C120 1.558(3) . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C118 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H11Z 0.9800 . ?
C119 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
N21 O21B 1.241(3) . ?
N21 O21A 1.242(3) . ?
N21 O21C 1.242(3) . ?
N22 O22B 1.241(3) . ?
N22 O22C 1.241(3) . ?
N22 O22A 1.241(3) . ?
N23 O23C 1.242(3) . ?
N23 O23A 1.242(3) . ?
N23 O23B 1.242(3) . ?
N24 O24C 1.241(3) . ?
N24 O24B 1.241(3) . ?
N24 O24A 1.242(3) . ?
N1S C1S 1.227(8) . ?
C1S C2S 1.382(9) . ?
C2S H2S1 0.9799 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9801 . ?
N2S C3S 1.227(8) . ?
C3S C4S 1.382(9) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9799 . ?
C4S H4S3 0.9801 . ?
N3S C5S 1.227(8) . ?
C5S C6S 1.381(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9799 . ?
N4S C7S 1.227(8) . ?
C7S C8S 1.382(9) . ?
C8S H8S1 0.9801 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9801 . ?
N5S C9S 1.227(8) . ?
C9S C10S 1.382(9) . ?
C10S H100 0.9799 . ?
C10S H101 0.9801 . ?
C10S H102 0.9800 . ?
N6S C11S 1.227(8) . ?
C11S C12S 1.382(9) . ?
C12S H12E 0.9798 . ?
C12S H12F 0.9798 . ?
C12S H12G 0.9800 . ?
N7S C13S 1.228(8) . ?
C13S C14S 1.382(9) . ?
C13S H14E 1.0107 . ?
C13S H14F 0.9299 . ?
C13S H14G 1.0003 . ?
C14S H14B 0.9801 . ?
C14S H14C 0.9801 . ?
C14S H14D 0.9800 . ?
N8S C15S 1.227(8) . ?
C15S C16S 1.381(9) . ?
C16S H16B 0.9803 . ?
C16S H16C 0.9801 . ?
C16S H16D 0.9797 . ?
N9S C17S 1.228(8) . ?
C17S C18S 1.382(9) . ?
C18S H18B 0.9800 . ?
C18S H18C 0.9799 . ?
C18S H18D 0.9800 . ?
N10S C19S 1.228(8) . ?
C19S C20S 1.382(9) . ?
C20S H20C 0.9801 . ?
C20S H20D 0.9799 . ?
C20S H20E 0.9799 . ?
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
O9A Zn1 S1 C1 -73.7(8) . . . . ?
N1 Zn1 S1 C1 21.3(6) . . . . ?
N2 Zn1 S1 C1 126.2(6) . . . . ?
O9B Zn1 S1 C1 -127.1(6) . . . . ?
N4 Zn2 S2 C12 -130.8(6) . . . . ?
N3 Zn2 S2 C12 -24.3(6) . . . . ?
O10A Zn2 S2 C12 102.7(6) . . . . ?
N5 Zn3 S3 C23 24.5(6) . . . . ?
O11A Zn3 S3 C23 -105.0(5) . . . . ?
N6 Zn3 S3 C23 133.9(5) . . . . ?
N8 Zn4 S4 C34 -124.4(6) . . . . ?
N7 Zn4 S4 C34 -26.4(5) . . . . ?
O12A Zn4 S4 C34 113.1(6) . . . . ?
O9A Zn1 N1 C7 121.7(14) . . . . ?
N2 Zn1 N1 C7 -141.6(13) . . . . ?
S1 Zn1 N1 C7 -13.7(13) . . . . ?
O9B Zn1 N1 C7 109.1(15) . . . . ?
O9A Zn1 N1 C8 -65.4(11) . . . . ?
N2 Zn1 N1 C8 31.2(11) . . . . ?
S1 Zn1 N1 C8 159.2(10) . . . . ?
O9B Zn1 N1 C8 -78.0(15) . . . . ?
O9A Zn1 N2 C11 -142.2(15) . . . . ?
N1 Zn1 N2 C11 130.9(15) . . . . ?
S1 Zn1 N2 C11 23.8(16) . . . . ?
O9B Zn1 N2 C11 -84.7(15) . . . . ?
O9A Zn1 N2 C10 47.9(11) . . . . ?
N1 Zn1 N2 C10 -39.0(10) . . . . ?
S1 Zn1 N2 C10 -146.1(9) . . . . ?
O9B Zn1 N2 C10 105.4(10) . . . . ?
N4 Zn2 N3 C18 131.4(17) . . . . ?
O10A Zn2 N3 C18 -110.0(17) . . . . ?
S2 Zn2 N3 C18 10.1(17) . . . . ?
N4 Zn2 N3 C19 -35.6(11) . . . . ?
O10A Zn2 N3 C19 83.0(11) . . . . ?
S2 Zn2 N3 C19 -156.9(10) . . . . ?
N3 Zn2 N4 C22 -132.8(17) . . . . ?
O10A Zn2 N4 C22 98.4(17) . . . . ?
S2 Zn2 N4 C22 -31.0(19) . . . . ?
N3 Zn2 N4 C21 35.0(11) . . . . ?
O10A Zn2 N4 C21 -93.8(11) . . . . ?
S2 Zn2 N4 C21 136.9(9) . . . . ?
O11A Zn3 N5 C29 119.6(14) . . . . ?
N6 Zn3 N5 C29 -140.4(14) . . . . ?
S3 Zn3 N5 C29 -14.2(15) . . . . ?
O11A Zn3 N5 C30 -67.3(12) . . . . ?
N6 Zn3 N5 C30 32.7(11) . . . . ?
S3 Zn3 N5 C30 158.9(10) . . . . ?
N5 Zn3 N6 C33 133.3(15) . . . . ?
O11A Zn3 N6 C33 -109.6(15) . . . . ?
S3 Zn3 N6 C33 24.1(17) . . . . ?
N5 Zn3 N6 C32 -41.4(10) . . . . ?
O11A Zn3 N6 C32 75.7(10) . . . . ?
S3 Zn3 N6 C32 -150.7(8) . . . . ?
N8 Zn4 N7 C40 140.2(13) . . . . ?
O12A Zn4 N7 C40 -112.3(13) . . . . ?
S4 Zn4 N7 C40 19.0(13) . . . . ?
N8 Zn4 N7 C41 -40.3(10) . . . . ?
O12A Zn4 N7 C41 67.2(12) . . . . ?
S4 Zn4 N7 C41 -161.5(9) . . . . ?
N7 Zn4 N8 C44 -116.5(14) . . . . ?
O12A Zn4 N8 C44 112.5(14) . . . . ?
S4 Zn4 N8 C44 -16.9(15) . . . . ?
N7 Zn4 N8 C43 43.8(11) . . . . ?
O12A Zn4 N8 C43 -87.2(11) . . . . ?
S4 Zn4 N8 C43 143.4(9) . . . . ?
Zn1 S1 C1 C2 163.9(4) . . . . ?
Zn1 S1 C1 C6 -16.9(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 179.2(8) . . . . ?
C6 C1 C2 C44 178.6(10) . . . . ?
S1 C1 C2 C44 -2.2(10) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C44 C2 C3 C4 -178.5(11) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C45 176.9(9) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C45 C4 C5 C6 -176.7(10) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 -176.5(10) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
S1 C1 C6 C5 -179.2(8) . . . . ?
C2 C1 C6 C7 176.1(11) . . . . ?
S1 C1 C6 C7 -3.1(11) . . . . ?
C8 N1 C7 C6 -178.7(15) . . . . ?
Zn1 N1 C7 C6 -7(3) . . . . ?
C5 C6 C7 N1 -164.1(16) . . . . ?
C1 C6 C7 N1 20(2) . . . . ?
C7 N1 C8 C9 122.9(19) . . . . ?
Zn1 N1 C8 C9 -49.6(19) . . . . ?
N1 C8 C9 C10 66(2) . . . . ?
C11 N2 C10 C9 -117.1(15) . . . . ?
Zn1 N2 C10 C9 55.2(15) . . . . ?
C8 C9 C10 N2 -64.4(19) . . . . ?
C10 N2 C11 C13 178.4(11) . . . . ?
Zn1 N2 C11 C13 8(2) . . . . ?
Zn2 S2 C12 C13 -157.8(5) . . . . ?
Zn2 S2 C12 C17 27.9(7) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
S2 C12 C13 C14 -174.6(8) . . . . ?
C17 C12 C13 C11 -178.5(10) . . . . ?
S2 C12 C13 C11 6.9(9) . . . . ?
N2 C11 C13 C14 49.1(17) . . . . ?
N2 C11 C13 C12 -132.5(11) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C11 C13 C14 C15 178.3(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C49 176.4(11) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C49 C15 C16 C17 -176.5(10) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C15 C16 C17 C18 179.5(11) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
S2 C12 C17 C16 174.0(9) . . . . ?
C13 C12 C17 C18 -179.4(13) . . . . ?
S2 C12 C17 C18 -5.4(13) . . . . ?
C19 N3 C18 C17 -179.7(12) . . . . ?
Zn2 N3 C18 C17 13(3) . . . . ?
C16 C17 C18 N3 162.1(12) . . . . ?
C12 C17 C18 N3 -19(2) . . . . ?
C18 N3 C19 C20 -118.9(15) . . . . ?
Zn2 N3 C19 C20 52.2(16) . . . . ?
N3 C19 C20 C21 -73.4(18) . . . . ?
C22 N4 C21 C20 117.9(15) . . . . ?
Zn2 N4 C21 C20 -53.0(15) . . . . ?
C19 C20 C21 N4 74.3(17) . . . . ?
C21 N4 C22 C24 -174.5(12) . . . . ?
Zn2 N4 C22 C24 -6(2) . . . . ?
Zn3 S3 C23 C24 163.2(5) . . . . ?
Zn3 S3 C23 C28 -24.1(7) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
S3 C23 C24 C25 173.0(7) . . . . ?
C28 C23 C24 C22 179.8(11) . . . . ?
S3 C23 C24 C22 -7.2(10) . . . . ?
N4 C22 C24 C23 124.9(12) . . . . ?
N4 C22 C24 C25 -55.3(16) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C22 C24 C25 C26 -179.8(11) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 C53 -179.1(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C53 C26 C27 C28 179.0(10) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C28 C29 -178.8(12) . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
S3 C23 C28 C27 -172.4(8) . . . . ?
C24 C23 C28 C29 178.8(12) . . . . ?
S3 C23 C28 C29 6.4(12) . . . . ?
C30 N5 C29 C28 -178.7(17) . . . . ?
Zn3 N5 C29 C28 -7(3) . . . . ?
C27 C28 C29 N5 -166(2) . . . . ?
C23 C28 C29 N5 15(3) . . . . ?
C29 N5 C30 C31 123.1(19) . . . . ?
Zn3 N5 C30 C31 -49.7(17) . . . . ?
N5 C30 C31 C32 72(2) . . . . ?
C33 N6 C32 C31 -119.5(14) . . . . ?
Zn3 N6 C32 C31 56.5(14) . . . . ?
C30 C31 C32 N6 -71.5(17) . . . . ?
C32 N6 C33 C35 177.6(11) . . . . ?
Zn3 N6 C33 C35 3(2) . . . . ?
Zn4 S4 C34 C35 -161.8(4) . . . . ?
Zn4 S4 C34 C39 20.7(7) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
S4 C34 C35 C36 -177.6(8) . . . . ?
C39 C34 C35 C33 176.3(11) . . . . ?
S4 C34 C35 C33 -1.3(10) . . . . ?
N6 C33 C35 C36 45.3(16) . . . . ?
N6 C33 C35 C34 -131.1(12) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C33 C35 C36 C37 -176.5(11) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C57 -177.3(9) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C57 C37 C38 C39 177.3(9) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C37 C38 C39 C40 174.7(11) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
S4 C34 C39 C38 177.4(8) . . . . ?
C35 C34 C39 C40 -174.3(12) . . . . ?
S4 C34 C39 C40 3.1(11) . . . . ?
C41 N7 C40 C39 -174.7(15) . . . . ?
Zn4 N7 C40 C39 5(3) . . . . ?
C38 C39 C40 N7 163.6(17) . . . . ?
C34 C39 C40 N7 -22(2) . . . . ?
C40 N7 C41 C42 -122.8(16) . . . . ?
Zn4 N7 C41 C42 57.7(15) . . . . ?
N7 C41 C42 C43 -72.2(17) . . . . ?
C44 N8 C43 C42 100.8(15) . . . . ?
Zn4 N8 C43 C42 -62.4(14) . . . . ?
C41 C42 C43 N8 72.3(16) . . . . ?
C43 N8 C44 C2 -175.4(12) . . . . ?
Zn4 N8 C44 C2 -14(2) . . . . ?
C1 C2 C44 N8 133.6(12) . . . . ?
C3 C2 C44 N8 -47.9(17) . . . . ?
C3 C4 C45 C47 129.4(7) . . . . ?
C5 C4 C45 C47 -53.8(9) . . . . ?
C3 C4 C45 C48 9.3(10) . . . . ?
C5 C4 C45 C48 -173.9(7) . . . . ?
C3 C4 C45 C46 -113.4(7) . . . . ?
C5 C4 C45 C46 63.4(9) . . . . ?
C16 C15 C49 C51 -171.3(7) . . . . ?
C14 C15 C49 C51 12.2(10) . . . . ?
C16 C15 C49 C52 -53.2(9) . . . . ?
C14 C15 C49 C52 130.3(8) . . . . ?
C16 C15 C49 C50 67.5(9) . . . . ?
C14 C15 C49 C50 -109.0(8) . . . . ?
C25 C26 C53 C56 119.4(6) . . . . ?
C27 C26 C53 C56 -59.7(8) . . . . ?
C25 C26 C53 C54 0.1(10) . . . . ?
C27 C26 C53 C54 -179.0(7) . . . . ?
C25 C26 C53 C55 -126.3(7) . . . . ?
C27 C26 C53 C55 54.6(9) . . . . ?
C38 C37 C57 C58 -60.3(8) . . . . ?
C36 C37 C57 C58 117.0(7) . . . . ?
C38 C37 C57 C60 -177.6(7) . . . . ?
C36 C37 C57 C60 -0.3(10) . . . . ?
C38 C37 C57 C59 55.6(9) . . . . ?
C36 C37 C57 C59 -127.1(7) . . . . ?
O9B N9 O9A Zn1 -7(3) . . . . ?
O9C N9 O9A Zn1 -173.6(17) . . . . ?
N1 Zn1 O9A N9 -167.2(14) . . . . ?
N2 Zn1 O9A N9 97.3(14) . . . . ?
S1 Zn1 O9A N9 -66.5(16) . . . . ?
O9B Zn1 O9A N9 3.6(14) . . . . ?
O9C N9 O9B Zn1 172(2) . . . . ?
O9A N9 O9B Zn1 6(2) . . . . ?
O9A Zn1 O9B N9 -3.6(13) . . . . ?
N1 Zn1 O9B N9 11(2) . . . . ?
N2 Zn1 O9B N9 -97.5(14) . . . . ?
S1 Zn1 O9B N9 134.1(14) . . . . ?
O10B N10 O10A Zn2 1(2) . . . . ?
O10C N10 O10A Zn2 178.4(14) . . . . ?
N4 Zn2 O10A N10 57.0(14) . . . . ?
N3 Zn2 O10A N10 -59.4(14) . . . . ?
S2 Zn2 O10A N10 -169.9(12) . . . . ?
O11C N11 O11A Zn3 -174.6(15) . . . . ?
O11B N11 O11A Zn3 0(2) . . . . ?
N5 Zn3 O11A N11 -56.3(13) . . . . ?
N6 Zn3 O11A N11 -160.1(12) . . . . ?
S3 Zn3 O11A N11 66.2(13) . . . . ?
O12B N12 O12A Zn4 -8(3) . . . . ?
O12C N12 O12A Zn4 177.2(15) . . . . ?
N8 Zn4 O12A N12 95.2(15) . . . . ?
N7 Zn4 O12A N12 -8.9(18) . . . . ?
S4 Zn4 O12A N12 -132.6(14) . . . . ?
O21A Zn5 S5 C61 97.9(5) . . . . ?
N14 Zn5 S5 C61 -134.9(5) . . . . ?
N13 Zn5 S5 C61 -31.8(5) . . . . ?
N16 Zn6 S6 C72 122.9(5) . . . . ?
N15 Zn6 S6 C72 18.6(5) . . . . ?
O22A Zn6 S6 C72 -74.1(6) . . . . ?
O22B Zn6 S6 C72 -124.8(6) . . . . ?
N18 Zn7 S7 C83 -124.5(5) . . . . ?
O23A Zn7 S7 C83 120.5(5) . . . . ?
N17 Zn7 S7 C83 -14.5(5) . . . . ?
N19 Zn8 S8 C94 31.6(6) . . . . ?
O24A Zn8 S8 C94 -107.4(5) . . . . ?
N20 Zn8 S8 C94 135.0(5) . . . . ?
O21A Zn5 N13 C67 -99.2(12) . . . . ?
N14 Zn5 N13 C67 142.7(11) . . . . ?
S5 Zn5 N13 C67 15.8(12) . . . . ?
O21A Zn5 N13 C68 82.8(11) . . . . ?
N14 Zn5 N13 C68 -35.3(10) . . . . ?
S5 Zn5 N13 C68 -162.2(9) . . . . ?
O21A Zn5 N14 C71 97.4(11) . . . . ?
N13 Zn5 N14 C71 -134.1(10) . . . . ?
S5 Zn5 N14 C71 -26.2(12) . . . . ?
O21A Zn5 N14 C70 -91.1(10) . . . . ?
N13 Zn5 N14 C70 37.3(10) . . . . ?
S5 Zn5 N14 C70 145.2(8) . . . . ?
N16 Zn6 N15 C78 -137.7(14) . . . . ?
S6 Zn6 N15 C78 -8.8(14) . . . . ?
O22A Zn6 N15 C78 118.7(14) . . . . ?
O22B Zn6 N15 C78 104.9(15) . . . . ?
N16 Zn6 N15 C79 37.3(11) . . . . ?
S6 Zn6 N15 C79 166.2(10) . . . . ?
O22A Zn6 N15 C79 -66.2(11) . . . . ?
O22B Zn6 N15 C79 -80.0(13) . . . . ?
N15 Zn6 N16 C82 133.0(13) . . . . ?
S6 Zn6 N16 C82 23.6(15) . . . . ?
O22A Zn6 N16 C82 -142.7(13) . . . . ?
O22B Zn6 N16 C82 -83.6(13) . . . . ?
N15 Zn6 N16 C81 -38.8(9) . . . . ?
S6 Zn6 N16 C81 -148.2(8) . . . . ?
O22A Zn6 N16 C81 45.5(10) . . . . ?
O22B Zn6 N16 C81 104.6(10) . . . . ?
N18 Zn7 N17 C89 134.7(15) . . . . ?
O23A Zn7 N17 C89 -127.8(15) . . . . ?
S7 Zn7 N17 C89 10.2(16) . . . . ?
N18 Zn7 N17 C90 -40.4(10) . . . . ?
O23A Zn7 N17 C90 57.2(11) . . . . ?
S7 Zn7 N17 C90 -164.9(9) . . . . ?
O23A Zn7 N18 C93 102.1(14) . . . . ?
N17 Zn7 N18 C93 -137.7(14) . . . . ?
S7 Zn7 N18 C93 -29.6(15) . . . . ?
O23A Zn7 N18 C92 -87.4(9) . . . . ?
N17 Zn7 N18 C92 32.8(10) . . . . ?
S7 Zn7 N18 C92 141.0(8) . . . . ?
O24A Zn8 N19 C100 107.1(13) . . . . ?
N20 Zn8 N19 C100 -133.2(13) . . . . ?
S8 Zn8 N19 C100 -18.6(14) . . . . ?
O24A Zn8 N19 C101 -77.3(12) . . . . ?
N20 Zn8 N19 C101 42.4(11) . . . . ?
S8 Zn8 N19 C101 157.0(10) . . . . ?
N19 Zn8 N20 C104 130.7(12) . . . . ?
O24A Zn8 N20 C104 -94.9(12) . . . . ?
S8 Zn8 N20 C104 20.7(13) . . . . ?
N19 Zn8 N20 C103 -40.9(9) . . . . ?
O24A Zn8 N20 C103 93.5(9) . . . . ?
S8 Zn8 N20 C103 -150.9(8) . . . . ?
Zn5 S5 C61 C62 -159.2(4) . . . . ?
Zn5 S5 C61 C66 38.8(6) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
S5 C61 C62 C63 -163.1(7) . . . . ?
C66 C61 C62 C104 -178.1(11) . . . . ?
S5 C61 C62 C104 18.7(11) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C104 C62 C63 C64 178.3(10) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C62 C63 C64 C105 179.6(9) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C105 C64 C65 C66 -179.5(9) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 C67 -177.3(11) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
S5 C61 C66 C65 160.7(8) . . . . ?
C62 C61 C66 C67 177.1(11) . . . . ?
S5 C61 C66 C67 -22.2(11) . . . . ?
C68 N13 C67 C66 -173.7(17) . . . . ?
Zn5 N13 C67 C66 9(3) . . . . ?
C65 C66 C67 N13 166(2) . . . . ?
C61 C66 C67 N13 -12(3) . . . . ?
C67 N13 C68 C69 -122.4(18) . . . . ?
Zn5 N13 C68 C69 55.1(15) . . . . ?
N13 C68 C69 C70 -67.1(17) . . . . ?
C71 N14 C70 C69 115.0(15) . . . . ?
Zn5 N14 C70 C69 -55.3(15) . . . . ?
C68 C69 C70 N14 63.9(17) . . . . ?
C70 N14 C71 C73 176.8(13) . . . . ?
Zn5 N14 C71 C73 -12(2) . . . . ?
Zn6 S6 C72 C73 164.6(4) . . . . ?
Zn6 S6 C72 C77 -24.8(7) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
S6 C72 C73 C74 171.5(7) . . . . ?
C77 C72 C73 C71 176.5(10) . . . . ?
S6 C72 C73 C71 -11.9(9) . . . . ?
N14 C71 C73 C72 135.5(14) . . . . ?
N14 C71 C73 C74 -48.0(19) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C71 C73 C74 C75 -176.5(10) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C109 -174.8(9) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C109 C75 C76 C77 175.6(8) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C75 C76 C77 C78 177.0(10) . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
S6 C72 C77 C76 -169.9(8) . . . . ?
C73 C72 C77 C78 -176.0(13) . . . . ?
S6 C72 C77 C78 14.1(13) . . . . ?
C79 N15 C78 C77 179.5(11) . . . . ?
Zn6 N15 C78 C77 -5(2) . . . . ?
C76 C77 C78 N15 -171.0(12) . . . . ?
C72 C77 C78 N15 5(2) . . . . ?
C78 N15 C79 C80 127.1(14) . . . . ?
Zn6 N15 C79 C80 -48.8(16) . . . . ?
N15 C79 C80 C81 58.1(18) . . . . ?
C82 N16 C81 C80 -114.1(15) . . . . ?
Zn6 N16 C81 C80 59.1(15) . . . . ?
C79 C80 C81 N16 -66.9(18) . . . . ?
C81 N16 C82 C84 -176.2(11) . . . . ?
Zn6 N16 C82 C84 11.9(19) . . . . ?
Zn7 S7 C83 C84 -168.5(4) . . . . ?
Zn7 S7 C83 C88 19.2(7) . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
S7 C83 C84 C85 -172.8(7) . . . . ?
C88 C83 C84 C82 -173.0(9) . . . . ?
S7 C83 C84 C82 14.2(9) . . . . ?
N16 C82 C84 C85 42.9(16) . . . . ?
N16 C82 C84 C83 -144.5(11) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C82 C84 C85 C86 172.3(10) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C84 C85 C86 C113 174.6(10) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C113 C86 C87 C88 -174.9(10) . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C86 C87 C88 C89 -176.3(10) . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
S7 C83 C88 C87 171.8(8) . . . . ?
C84 C83 C88 C89 174.9(14) . . . . ?
S7 C83 C88 C89 -13.3(14) . . . . ?
C90 N17 C89 C88 172.9(11) . . . . ?
Zn7 N17 C89 C88 -2(2) . . . . ?
C87 C88 C89 N17 177.4(12) . . . . ?
C83 C88 C89 N17 2(2) . . . . ?
C89 N17 C90 C91 -123.4(14) . . . . ?
Zn7 N17 C90 C91 52.9(14) . . . . ?
N17 C90 C91 C92 -72.0(18) . . . . ?
C93 N18 C92 C91 121.9(17) . . . . ?
Zn7 N18 C92 C91 -49.2(15) . . . . ?
C90 C91 C92 N18 75.9(19) . . . . ?
C92 N18 C93 C95 -179.8(14) . . . . ?
Zn7 N18 C93 C95 -11(3) . . . . ?
Zn8 S8 C94 C95 161.1(4) . . . . ?
Zn8 S8 C94 C99 -36.6(7) . . . . ?
C99 C94 C95 C96 0.0 . . . . ?
S8 C94 C95 C96 164.2(7) . . . . ?
C99 C94 C95 C93 -176.8(11) . . . . ?
S8 C94 C95 C93 -12.6(10) . . . . ?
N18 C93 C95 C96 -41(2) . . . . ?
N18 C93 C95 C94 136.4(16) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C93 C95 C96 C97 177.1(10) . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C95 C96 C97 C117 -179.5(10) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C117 C97 C98 C99 179.6(9) . . . . ?
C97 C98 C99 C94 0.0 . . . . ?
C97 C98 C99 C100 -179.8(11) . . . . ?
C95 C94 C99 C98 0.0 . . . . ?
S8 C94 C99 C98 -160.6(9) . . . . ?
C95 C94 C99 C100 179.7(12) . . . . ?
S8 C94 C99 C100 19.1(13) . . . . ?
C101 N19 C100 C99 178.7(14) . . . . ?
Zn8 N19 C100 C99 -6(2) . . . . ?
C98 C99 C100 N19 -168.7(16) . . . . ?
C94 C99 C100 N19 12(2) . . . . ?
C100 N19 C101 C102 120.8(16) . . . . ?
Zn8 N19 C101 C102 -54.9(15) . . . . ?
N19 C101 C102 C103 65.8(17) . . . . ?
C104 N20 C103 C102 -111.8(17) . . . . ?
Zn8 N20 C103 C102 59.2(14) . . . . ?
C101 C102 C103 N20 -74.4(18) . . . . ?
C103 N20 C104 C62 -178.8(15) . . . . ?
Zn8 N20 C104 C62 11(3) . . . . ?
C61 C62 C104 N20 -143.6(17) . . . . ?
C63 C62 C104 N20 38(2) . . . . ?
C63 C64 C105 C106 60.7(12) . . . . ?
C65 C64 C105 C106 -119.8(11) . . . . ?
C63 C64 C105 C10B 125.8(13) . . . . ?
C65 C64 C105 C10B -54.7(13) . . . . ?
C63 C64 C105 C107 177.8(11) . . . . ?
C65 C64 C105 C107 -2.7(13) . . . . ?
C63 C64 C105 C10A 6.1(15) . . . . ?
C65 C64 C105 C10A -174.3(13) . . . . ?
C63 C64 C105 C10C -117.0(13) . . . . ?
C65 C64 C105 C10C 62.6(14) . . . . ?
C63 C64 C105 C108 -58.4(13) . . . . ?
C65 C64 C105 C108 121.2(12) . . . . ?
C74 C75 C109 C112 -12.5(9) . . . . ?
C76 C75 C109 C112 172.4(6) . . . . ?
C74 C75 C109 C111 103.6(8) . . . . ?
C76 C75 C109 C111 -71.5(7) . . . . ?
C74 C75 C109 C110 -131.9(7) . . . . ?
C76 C75 C109 C110 52.9(8) . . . . ?
C87 C86 C113 C115 -177.2(7) . . . . ?
C85 C86 C113 C115 8.1(10) . . . . ?
C87 C86 C113 C116 65.0(10) . . . . ?
C85 C86 C113 C116 -109.7(9) . . . . ?
C87 C86 C113 C114 -56.4(10) . . . . ?
C85 C86 C113 C114 128.8(8) . . . . ?
C98 C97 C117 C118 178.7(7) . . . . ?
C96 C97 C117 C118 -1.8(11) . . . . ?
C98 C97 C117 C119 55.7(9) . . . . ?
C96 C97 C117 C119 -124.7(8) . . . . ?
C98 C97 C117 C120 -63.8(8) . . . . ?
C96 C97 C117 C120 115.7(9) . . . . ?
O21B N21 O21A Zn5 176.4(13) . . . . ?
O21C N21 O21A Zn5 -10(2) . . . . ?
N14 Zn5 O21A N21 70.6(12) . . . . ?
N13 Zn5 O21A N21 -38.9(14) . . . . ?
S5 Zn5 O21A N21 -153.8(11) . . . . ?
O22B N22 O22A Zn6 7(2) . . . . ?
O22C N22 O22A Zn6 173.7(16) . . . . ?
N16 Zn6 O22A N22 94.9(12) . . . . ?
N15 Zn6 O22A N22 -173.5(13) . . . . ?
S6 Zn6 O22A N22 -71.1(13) . . . . ?
O22B Zn6 O22A N22 -4.1(11) . . . . ?
O22C N22 O22B Zn6 -175.2(13) . . . . ?
O22A N22 O22B Zn6 -7(2) . . . . ?
N16 Zn6 O22B N22 -92.8(12) . . . . ?
N15 Zn6 O22B N22 20.6(16) . . . . ?
S6 Zn6 O22B N22 137.4(11) . . . . ?
O22A Zn6 O22B N22 4.1(11) . . . . ?
O23C N23 O23A Zn7 169.4(11) . . . . ?
O23B N23 O23A Zn7 -12.4(19) . . . . ?
N18 Zn7 O23A N23 163.0(10) . . . . ?
N17 Zn7 O23A N23 58.6(11) . . . . ?
S7 Zn7 O23A N23 -68.0(11) . . . . ?
O24C N24 O24A Zn8 -178.2(16) . . . . ?
O24B N24 O24A Zn8 3(2) . . . . ?
N19 Zn8 O24A N24 27.1(13) . . . . ?
N20 Zn8 O24A N24 -87.2(11) . . . . ?
S8 Zn8 O24A N24 153.2(10) . . . . ?
