#------------------------------------------------------------------------------
#$Date: 2019-06-19 03:14:51 +0300 (Wed, 19 Jun 2019) $
#$Revision: 216079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123684.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_7123684
loop_
_publ_author_name
'Xue, Chaozhuang'
'Zhang, Jiaxu'
'Wang, Xiang'
'Gu, Meng'
'Zhu, Yuanmin'
'Li, Dong-Sheng'
'Guo, Jun'
'Liu, Yang'
'Wu, Tao'
_publ_section_title
;
 Light-Triggered Evolution of Molecular Cluster toward Sub-nanoscale
 Heterojunction with High Interface Density
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03873F
_journal_year                    2019
_chemical_formula_moiety         'C90 H82.54 N18 O24 S25 Zn25 25[H2O]'
_chemical_formula_sum            'C90 H140 N18 O49 S25 Zn25'
_chemical_formula_weight         4693.94
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.694(3)
_cell_length_b                   28.694(3)
_cell_length_c                   36.141(5)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.31
_cell_measurement_theta_min      2.21
_cell_volume                     25770(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19652
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        17.322
_diffrn_reflns_theta_max         17.322
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             14088
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+560.7835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             3504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc03873f2.cif
_cod_data_source_block           ZSP1
_cod_original_cell_volume        25769(7)
_cod_database_code               7123684
_shelx_shelxl_version_number     2014/7
_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_min   0.312
_shelx_estimated_absorpt_t_max   0.368
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53770(5) 0.26165(5) 0.51846(4) 0.0406(4) Uani 1 1 d . . . . .
Zn2 Zn 0.63135(5) 0.24105(5) 0.66285(4) 0.0376(4) Uani 1 1 d . U . . .
Zn3 Zn 0.43540(5) 0.28922(5) 0.54373(4) 0.0458(5) Uani 1 1 d . U . . .
Zn4 Zn 0.45622(5) 0.31199(5) 0.64146(4) 0.0407(4) Uani 1 1 d . . . . .
Zn5 Zn 0.46890(5) 0.41221(5) 0.59375(4) 0.0442(4) Uani 1 1 d . . . . .
Zn6 Zn 0.59417(5) 0.47801(5) 0.63703(4) 0.0426(4) Uani 1 1 d . . . . .
Zn7 Zn 0.53261(5) 0.23856(5) 0.60949(4) 0.0371(4) Uani 1 1 d . . . . .
Zn8 Zn 0.56659(5) 0.37974(5) 0.56850(4) 0.0358(4) Uani 1 1 d . . . . .
Zn9 Zn 0.6667 0.3333 0.58323(6) 0.0342(7) Uani 1 3 d S T P . .
N1 N 0.5566(5) 0.2489(4) 0.4664(3) 0.068(3) Uani 1 1 d . U . . .
N2 N 0.6522(4) 0.2330(5) 0.7156(3) 0.077(3) Uani 1 1 d D U . . .
N3 N 0.3817(5) 0.2832(5) 0.5038(4) 0.105(3) Uani 1 1 d D U . . .
N4 N 0.4196(3) 0.2480(4) 0.6773(3) 0.049(3) Uani 1 1 d . U . . .
N5 N 0.4361(4) 0.4494(4) 0.5635(3) 0.073(3) Uani 1 1 d D U . . .
N6 N 0.6177(4) 0.5576(4) 0.6461(4) 0.077(3) Uani 1 1 d D U . . .
O1 O 0.3893(3) 0.1208(3) 0.5504(2) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.4681(3) 0.1918(3) 0.5215(2) 0.046(2) Uani 1 1 d . . . . .
O3 O 0.4595(3) 0.1880(3) 0.5884(2) 0.063(2) Uani 1 1 d . . . . .
O4 O 0.4039(3) 0.2101(3) 0.5505(2) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.5405(3) 0.4509(3) 0.6790(2) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.4618(3) 0.3645(3) 0.6808(2) 0.058(2) Uani 1 1 d . . . . .
O7 O 0.4617(3) 0.4358(3) 0.6451(2) 0.047(2) Uani 1 1 d . . . . .
O8 O 0.4631(3) 0.4381(3) 0.7118(3) 0.070(3) Uani 1 1 d . . . . .
S1 S 0.53798(10) 0.32216(10) 0.62212(8) 0.0342(8) Uani 1 1 d . . . . .
S2 S 0.59356(10) 0.25359(10) 0.56158(8) 0.0329(8) Uani 1 1 d . . . . .
S3 S 0.55804(11) 0.45413(11) 0.57915(9) 0.0400(9) Uani 1 1 d . . . . .
S4 S 0.51932(11) 0.33014(11) 0.51710(8) 0.0406(9) Uani 1 1 d . . . . .
S5 S 0.53915(11) 0.19682(11) 0.66137(9) 0.0391(9) Uani 1 1 d . . . . .
S6 S 0.6667 0.3333 0.64969(14) 0.0344(14) Uani 1 3 d S T P . .
S7 S 0.40944(11) 0.32111(11) 0.59330(9) 0.0432(9) Uani 1 1 d . . . . .
S8 S 0.42969(13) 0.17659(13) 0.55287(11) 0.0485(10) Uani 1 1 d . . . . .
S9 S 0.48176(13) 0.42320(13) 0.67956(11) 0.0485(10) Uani 1 1 d . . . . .
C1 C 0.5247(6) 0.2427(6) 0.4388(5) 0.091(4) Uani 1 1 d . U . . .
H1 H 0.4946 0.2460 0.4436 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5326(7) 0.2318(7) 0.4031(5) 0.112(4) Uani 1 1 d . U . . .
H2 H 0.5083 0.2274 0.3844 0.134 Uiso 1 1 calc R U . . .
C3 C 0.5766(8) 0.2275(7) 0.3956(5) 0.123(5) Uani 1 1 d . U . . .
H3 H 0.5844 0.2218 0.3717 0.148 Uiso 1 1 calc R U . . .
C4 C 0.6090(7) 0.2319(7) 0.4246(5) 0.119(5) Uani 1 1 d . U . . .
H4 H 0.6388 0.2279 0.4208 0.143 Uiso 1 1 calc R U . . .
C5 C 0.5972(6) 0.2423(6) 0.4592(4) 0.096(4) Uani 1 1 d . U . . .
H5 H 0.6195 0.2448 0.4786 0.115 Uiso 1 1 calc R U . . .
C6 C 0.6185(6) 0.1920(6) 0.7381(4) 0.123(5) Uani 1 1 d D U . . .
H6 H 0.5848 0.1673 0.7289 0.148 Uiso 1 1 calc R U . . .
C7 C 0.6309(7) 0.1846(7) 0.7736(4) 0.143(6) Uani 1 1 d D U . . .
H7 H 0.6056 0.1568 0.7882 0.171 Uiso 1 1 calc R U . . .
C8 C 0.6812(6) 0.2190(7) 0.7871(5) 0.142(5) Uani 1 1 d D U . . .
H8 H 0.6912 0.2130 0.8103 0.170 Uiso 1 1 calc R U . . .
C9 C 0.7166(7) 0.2620(7) 0.7667(4) 0.146(5) Uani 1 1 d D U . . .
H9 H 0.7493 0.2884 0.7763 0.175 Uiso 1 1 calc R U . . .
C10 C 0.7011(6) 0.2641(7) 0.7306(4) 0.131(5) Uani 1 1 d D U . . .
H10 H 0.7274 0.2898 0.7152 0.157 Uiso 1 1 calc R U . . .
C11 C 0.3774(7) 0.3270(7) 0.4939(5) 0.135(4) Uani 1 1 d D U . . .
H11 H 0.3998 0.3592 0.5060 0.162 Uiso 1 1 calc R U . . .
C12 C 0.3423(7) 0.3278(8) 0.4672(5) 0.147(5) Uani 1 1 d D U . . .
H12 H 0.3436 0.3587 0.4580 0.176 Uiso 1 1 calc R U . . .
C13 C 0.3057(8) 0.2760(7) 0.4564(6) 0.149(5) Uani 1 1 d D U . . .
H13 H 0.2749 0.2715 0.4446 0.179 Uiso 1 1 calc R U . . .
C14 C 0.3090(7) 0.2303(8) 0.4608(5) 0.155(5) Uani 1 1 d D U . . .
H14 H 0.2869 0.1983 0.4484 0.186 Uiso 1 1 calc R U . . .
C15 C 0.3487(7) 0.2365(7) 0.4858(5) 0.141(5) Uani 1 1 d D U . . .
H15 H 0.3528 0.2069 0.4904 0.169 Uiso 1 1 calc R U . . .
C16 C 0.4098(4) 0.1991(5) 0.6674(4) 0.055(3) Uani 1 1 d . U . . .
H16 H 0.4207 0.1943 0.6441 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3840(5) 0.1552(5) 0.6907(4) 0.062(3) Uani 1 1 d . U . . .
H17 H 0.3774 0.1215 0.6832 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3681(5) 0.1622(6) 0.7250(4) 0.074(4) Uani 1 1 d . U . . .
H18 H 0.3512 0.1333 0.7412 0.088 Uiso 1 1 calc R U . . .
C19 C 0.3773(5) 0.2115(6) 0.7351(4) 0.082(4) Uani 1 1 d . U . . .
H19 H 0.3660 0.2169 0.7580 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4036(5) 0.2533(5) 0.7106(4) 0.070(4) Uani 1 1 d . U . . .
H20 H 0.4106 0.2873 0.7178 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3825(5) 0.4270(6) 0.5580(4) 0.102(4) Uani 1 1 d D U . . .
H21 H 0.3596 0.3955 0.5707 0.123 Uiso 1 1 calc R U . . .
C22 C 0.3601(6) 0.4484(6) 0.5346(4) 0.104(4) Uani 1 1 d D U . . .
H22 H 0.3230 0.4315 0.5316 0.124 Uiso 1 1 calc R U . . .
C23 C 0.3927(5) 0.4945(6) 0.5158(5) 0.108(4) Uani 1 1 d D U . . .
H23 H 0.3784 0.5077 0.4983 0.129 Uiso 1 1 calc R U . . .
C24 C 0.4472(6) 0.5213(6) 0.5229(5) 0.116(4) Uani 1 1 d D U . . .
H24 H 0.4697 0.5553 0.5130 0.140 Uiso 1 1 calc R U . . .
C25 C 0.4673(6) 0.4962(6) 0.5451(4) 0.106(4) Uani 1 1 d D U . . .
H25 H 0.5045 0.5124 0.5476 0.127 Uiso 1 1 calc R U . . .
C26 C 0.6525(6) 0.5973(5) 0.6234(5) 0.114(4) Uani 1 1 d D U . . .
C27 C 0.6694(7) 0.6510(6) 0.6321(5) 0.128(5) Uani 1 1 d D U . . .
H27 H 0.6938 0.6787 0.6170 0.154 Uiso 1 1 calc R U . . .
C28 C 0.6496(7) 0.6619(6) 0.6630(5) 0.117(5) Uani 1 1 d D U . . .
C30 C 0.5855(12) 0.5700(11) 0.6679(9) 0.109(7) Uani 0.51(2) 1 d D U P A 1
H30 H 0.5533 0.5420 0.6770 0.131 Uiso 0.51(2) 1 calc R U P A 1
C29 C 0.5995(10) 0.6228(9) 0.6765(10) 0.114(6) Uani 0.51(2) 1 d D U P A 1
H29 H 0.5773 0.6312 0.6901 0.137 Uiso 0.51(2) 1 calc R U P A 1
C30B C 0.6159(17) 0.5731(14) 0.6775(12) 0.108(6) Uani 0.49(2) 1 d . U P A 2
C29B C 0.6348(16) 0.6278(14) 0.6867(12) 0.115(7) Uani 0.49(2) 1 d . U P A 2
H29B H 0.6359 0.6376 0.7114 0.138 Uiso 0.49(2) 1 calc R U P A 2
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
O2 Zn1 N1 95.3(4) . .
O2 Zn1 S4 108.7(2) . .
N1 Zn1 S4 109.4(3) . .
O2 Zn1 S2 104.8(2) . .
N1 Zn1 S2 110.0(3) . .
S4 Zn1 S2 124.65(11) . .
N2 Zn2 S5 106.3(3) . .
N2 Zn2 S1 108.0(3) . 2_655
S5 Zn2 S1 119.63(11) . 2_655
N2 Zn2 S6 109.1(3) . .
S5 Zn2 S6 110.21(8) . .
S1 Zn2 S6 103.28(12) 2_655 .
O4 Zn3 N3 95.5(5) . .
O4 Zn3 S4 113.3(2) . .
N3 Zn3 S4 107.4(4) . .
O4 Zn3 S7 107.7(3) . .
N3 Zn3 S7 101.7(3) . .
S4 Zn3 S7 126.06(11) . .
O6 Zn4 N4 92.2(4) . .
O6 Zn4 S7 106.4(2) . .
N4 Zn4 S7 120.9(3) . .
O6 Zn4 S1 114.8(2) . .
N4 Zn4 S1 109.5(3) . .
S7 Zn4 S1 111.69(12) . .
O7 Zn5 N5 99.5(4) . .
O7 Zn5 S3 108.2(2) . .
N5 Zn5 S3 106.7(3) . .
O7 Zn5 S7 104.2(2) . .
N5 Zn5 S7 108.3(3) . .
S3 Zn5 S7 126.70(11) . .
O5 Zn6 N6 94.1(4) . .
O5 Zn6 S3 115.3(2) . .
N6 Zn6 S3 109.1(4) . .
O5 Zn6 S5 99.5(2) . 3_665
N6 Zn6 S5 108.8(3) . 3_665
S3 Zn6 S5 125.38(11) . 3_665
O3 Zn7 S5 105.2(3) . .
O3 Zn7 S2 105.4(2) . .
S5 Zn7 S2 117.00(11) . .
O3 Zn7 S1 108.7(2) . .
S5 Zn7 S1 113.10(11) . .
S2 Zn7 S1 106.93(10) . .
S3 Zn8 S4 113.72(11) . .
S3 Zn8 S2 109.93(10) . 3_665
S4 Zn8 S2 109.20(11) . 3_665
S3 Zn8 S1 110.12(11) . .
S4 Zn8 S1 109.22(11) . .
S2 Zn8 S1 104.21(10) 3_665 .
S2 Zn9 S2 109.36(9) 2_655 .
S2 Zn9 S2 109.36(9) 2_655 3_665
S2 Zn9 S2 109.35(9) . 3_665
S2 Zn9 S6 109.59(9) 2_655 .
S2 Zn9 S6 109.59(9) . .
S2 Zn9 S6 109.59(9) 3_665 .
C5 N1 C1 116.4(13) . .
C5 N1 Zn1 123.4(10) . .
C1 N1 Zn1 119.9(10) . .
C10 N2 C6 112.8(13) . .
C10 N2 Zn2 124.7(10) . .
C6 N2 Zn2 122.3(10) . .
C15 N3 C11 116.1(15) . .
C15 N3 Zn3 122.9(11) . .
C11 N3 Zn3 120.9(11) . .
C20 N4 C16 117.5(11) . .
C20 N4 Zn4 121.5(9) . .
C16 N4 Zn4 121.1(9) . .
C21 N5 C25 115.4(11) . .
C21 N5 Zn5 122.5(9) . .
C25 N5 Zn5 121.8(8) . .
C30B N6 C26 114(2) . .
C26 N6 C30 115.6(16) . .
C30B N6 Zn6 120(2) . .
C26 N6 Zn6 122.2(10) . .
C30 N6 Zn6 118.9(14) . .
S8 O2 Zn1 123.8(4) . .
S8 O3 Zn7 139.9(5) . .
S8 O4 Zn3 131.0(4) . .
S9 O5 Zn6 132.2(5) . .
S9 O6 Zn4 131.9(5) . .
S9 O7 Zn5 124.7(4) . .
Zn4 S1 Zn2 115.41(13) . 3_665
Zn4 S1 Zn7 112.36(11) . .
Zn2 S1 Zn7 107.02(11) 3_665 .
Zn4 S1 Zn8 107.75(11) . .
Zn2 S1 Zn8 102.41(11) 3_665 .
Zn7 S1 Zn8 111.51(12) . .
Zn1 S2 Zn9 116.93(12) . .
Zn1 S2 Zn7 91.45(10) . .
Zn9 S2 Zn7 98.91(12) . .
Zn1 S2 Zn8 131.14(13) . 2_655
Zn9 S2 Zn8 104.94(10) . 2_655
Zn7 S2 Zn8 106.40(11) . 2_655
Zn5 S3 Zn6 99.66(13) . .
Zn5 S3 Zn8 99.28(11) . .
Zn6 S3 Zn8 100.88(12) . .
Zn1 S4 Zn3 100.71(12) . .
Zn1 S4 Zn8 101.27(12) . .
Zn3 S4 Zn8 96.89(12) . .
Zn7 S5 Zn6 100.52(13) . 2_655
Zn7 S5 Zn2 95.94(11) . .
Zn6 S5 Zn2 100.03(11) 2_655 .
Zn2 S6 Zn2 116.06(8) 3_665 .
Zn2 S6 Zn2 116.06(8) 3_665 2_655
Zn2 S6 Zn2 116.06(8) . 2_655
Zn2 S6 Zn9 101.61(13) 3_665 .
Zn2 S6 Zn9 101.61(13) . .
Zn2 S6 Zn9 101.61(13) 2_655 .
Zn4 S7 Zn3 102.81(11) . .
Zn4 S7 Zn5 88.88(11) . .
Zn3 S7 Zn5 104.72(13) . .
O1 S8 O4 109.4(4) . .
O1 S8 O3 110.7(5) . .
O4 S8 O3 109.1(5) . .
O1 S8 O2 110.3(5) . .
O4 S8 O2 107.7(5) . .
O3 S8 O2 109.5(4) . .
O8 S9 O5 110.6(5) . .
O8 S9 O6 109.0(5) . .
O5 S9 O6 107.7(5) . .
O8 S9 O7 111.0(5) . .
O5 S9 O7 109.7(5) . .
O6 S9 O7 108.9(4) . .
N1 C1 C2 124.5(15) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 118.3(16) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 117.6(17) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C3 C4 C5 119.4(17) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 123.7(15) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C7 124.4(15) . .
N2 C6 H6 117.8 . .
C7 C6 H6 117.8 . .
C8 C7 C6 118.8(16) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C9 C8 C7 120.1(16) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 116.1(16) . .
C8 C9 H9 121.9 . .
C10 C9 H9 121.9 . .
N2 C10 C9 126.9(15) . .
N2 C10 H10 116.5 . .
C9 C10 H10 116.5 . .
N3 C11 C12 126.0(16) . .
N3 C11 H11 117.0 . .
C12 C11 H11 117.0 . .
C13 C12 C11 110.1(17) . .
C13 C12 H12 124.9 . .
C11 C12 H12 124.9 . .
C14 C13 C12 128.2(19) . .
C14 C13 H13 115.9 . .
C12 C13 H13 115.9 . .
C13 C14 C15 113.4(19) . .
C13 C14 H14 123.3 . .
C15 C14 H14 123.3 . .
N3 C15 C14 124.0(17) . .
N3 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
N4 C16 C17 122.0(12) . .
N4 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 119.0(13) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 119.5(14) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 118.2(14) . .
C18 C19 H19 120.9 . .
C20 C19 H19 120.9 . .
N4 C20 C19 123.9(13) . .
N4 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
N5 C21 C22 123.4(13) . .
N5 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
C23 C22 C21 119.5(13) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 119.2(14) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C25 118.0(14) . .
C23 C24 H24 121.0 . .
C25 C24 H24 121.0 . .
N5 C25 C24 124.0(13) . .
N5 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
N6 C26 C27 119.7(14) . .
C28 C27 C26 118.9(16) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C29B C28 C27 115(3) . .
C27 C28 C29 119(2) . .
N6 C30 C29 122(2) . .
N6 C30 H30 118.8 . .
C29 C30 H30 118.8 . .
C30 C29 C28 115(2) . .
C30 C29 H29 122.6 . .
C28 C29 H29 122.6 . .
N6 C30B C29B 124(4) . .
C28 C29B C30B 121(4) . .
C28 C29B H29B 119.5 . .
C30B C29B H29B 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.004(7) .
Zn1 N1 2.040(11) .
Zn1 S4 2.276(3) .
Zn1 S2 2.328(3) .
Zn2 N2 2.044(11) .
Zn2 S5 2.292(3) .
Zn2 S1 2.332(3) 2_655
Zn2 S6 2.3624(16) .
Zn3 O4 1.995(7) .
Zn3 N3 2.054(12) .
Zn3 S4 2.297(3) .
Zn3 S7 2.298(3) .
Zn4 O6 2.019(8) .
Zn4 N4 2.055(10) .
Zn4 S7 2.292(3) .
Zn4 S1 2.322(3) .
Zn5 O7 2.022(8) .
Zn5 N5 2.054(10) .
Zn5 S3 2.279(3) .
Zn5 S7 2.299(3) .
Zn6 O5 2.019(8) .
Zn6 N6 2.058(11) .
Zn6 S3 2.282(3) .
Zn6 S5 2.288(3) 3_665
Zn7 O3 2.012(7) .
Zn7 S5 2.282(3) .
Zn7 S2 2.343(3) .
Zn7 S1 2.370(3) .
Zn8 S3 2.300(3) .
Zn8 S4 2.321(3) .
Zn8 S2 2.405(3) 3_665
Zn8 S1 2.409(3) .
Zn9 S2 2.334(3) 2_655
Zn9 S2 2.334(3) .
Zn9 S2 2.334(3) 3_665
Zn9 S6 2.402(6) .
N1 C5 1.297(16) .
N1 C1 1.304(16) .
N2 C10 1.345(9) .
N2 C6 1.358(9) .
N3 C15 1.359(10) .
N3 C11 1.372(10) .
N4 C20 1.323(15) .
N4 C16 1.335(13) .
N5 C21 1.352(9) .
N5 C25 1.359(9) .
N6 C30B 1.23(4) .
N6 C26 1.353(10) .
N6 C30 1.390(11) .
O1 S8 1.434(7) .
O2 S8 1.487(8) .
O3 S8 1.485(8) .
O4 S8 1.481(8) .
O5 S9 1.461(7) .
O6 S9 1.483(7) .
O7 S9 1.490(8) .
O8 S9 1.435(8) .
S1 Zn2 2.331(3) 3_665
S2 Zn8 2.405(3) 2_655
S5 Zn6 2.288(3) 2_655
S6 Zn2 2.3623(16) 3_665
S6 Zn2 2.3624(16) 2_655
C1 C2 1.376(19) .
C1 H1 0.9300 .
C2 C3 1.35(2) .
C2 H2 0.9300 .
C3 C4 1.36(2) .
C3 H3 0.9300 .
C4 C5 1.368(19) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.379(10) .
C6 H6 0.9300 .
C7 C8 1.367(10) .
C7 H7 0.9300 .
C8 C9 1.357(10) .
C8 H8 0.9300 .
C9 C10 1.389(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.402(10) .
C11 H11 0.9300 .
C12 C13 1.380(10) .
C12 H12 0.9300 .
C13 C14 1.369(10) .
C13 H13 0.9300 .
C14 C15 1.393(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.382(15) .
C16 H16 0.9300 .
C17 C18 1.369(17) .
C17 H17 0.9300 .
C18 C19 1.352(17) .
C18 H18 0.9300 .
C19 C20 1.375(17) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.382(9) .
C21 H21 0.9300 .
C22 C23 1.358(10) .
C22 H22 0.9300 .
C23 C24 1.378(10) .
C23 H23 0.9300 .
C24 C25 1.384(9) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.400(10) .
C27 C28 1.358(10) .
C27 H27 0.9300 .
C28 C29B 1.21(4) .
C28 C29 1.397(11) .
C30 C29 1.393(11) .
C30 H30 0.9300 .
C29 H29 0.9300 .
C30B C29B 1.42(4) .
C29B H29B 0.9300 .
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
Zn3 O4 S8 O1 -168.7(6)
Zn3 O4 S8 O3 70.1(8)
Zn3 O4 S8 O2 -48.7(8)
Zn7 O3 S8 O1 151.1(7)
Zn7 O3 S8 O4 -88.4(8)
Zn7 O3 S8 O2 29.2(9)
Zn1 O2 S8 O1 -169.1(5)
Zn1 O2 S8 O4 71.5(6)
Zn1 O2 S8 O3 -47.0(6)
Zn6 O5 S9 O8 -147.6(6)
Zn6 O5 S9 O6 93.5(7)
Zn6 O5 S9 O7 -24.8(8)
Zn4 O6 S9 O8 163.7(6)
Zn4 O6 S9 O5 -76.3(7)
Zn4 O6 S9 O7 42.5(7)
Zn5 O7 S9 O8 -170.8(5)
Zn5 O7 S9 O5 66.7(6)
Zn5 O7 S9 O6 -50.9(6)
C5 N1 C1 C2 -2(2)
Zn1 N1 C1 C2 -177.2(13)
N1 C1 C2 C3 -1(3)
C1 C2 C3 C4 3(3)
C2 C3 C4 C5 -2(3)
C1 N1 C5 C4 3(2)
Zn1 N1 C5 C4 177.7(13)
C3 C4 C5 N1 -1(3)
C10 N2 C6 C7 5(3)
Zn2 N2 C6 C7 179.3(15)
N2 C6 C7 C8 -3(3)
C6 C7 C8 C9 5(3)
C7 C8 C9 C10 -8(3)
C6 N2 C10 C9 -9(3)
Zn2 N2 C10 C9 176.8(16)
C8 C9 C10 N2 11(3)
C15 N3 C11 C12 0(3)
Zn3 N3 C11 C12 -180.0(15)
N3 C11 C12 C13 10(3)
C11 C12 C13 C14 -18(3)
C12 C13 C14 C15 14(4)
C11 N3 C15 C14 -5(3)
Zn3 N3 C15 C14 174.6(15)
C13 C14 C15 N3 -1(3)
C20 N4 C16 C17 0.0(17)
Zn4 N4 C16 C17 -178.3(9)
N4 C16 C17 C18 -0.2(18)
C16 C17 C18 C19 1(2)
C17 C18 C19 C20 -2(2)
C16 N4 C20 C19 -0.6(19)
Zn4 N4 C20 C19 177.6(10)
C18 C19 C20 N4 1(2)
C25 N5 C21 C22 2(2)
Zn5 N5 C21 C22 -172.7(12)
N5 C21 C22 C23 0(3)
C21 C22 C23 C24 -5(3)
C22 C23 C24 C25 9(3)
C21 N5 C25 C24 2(2)
Zn5 N5 C25 C24 176.5(13)
C23 C24 C25 N5 -7(3)
C30B N6 C26 C27 -20(3)
C30 N6 C26 C27 24(3)
Zn6 N6 C26 C27 -176.4(12)
N6 C26 C27 C28 -1(3)
C26 C27 C28 C29B 25(3)
C26 C27 C28 C29 -26(3)
C26 N6 C30 C29 -22(4)
Zn6 N6 C30 C29 178(3)
N6 C30 C29 C28 -3(5)
C27 C28 C29 C30 27(4)
C26 N6 C30B C29B 18(5)
Zn6 N6 C30B C29B 175(3)
C27 C28 C29B C30B -28(5)
N6 C30B C29B C28 7(6)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.869 -0.848 -0.713 6530.5 1334.5 water
2 0.000 0.000 0.500 77.0 0.0 ?
3 0.333 0.667 0.167 77.0 0.0 ?
4 0.667 0.333 0.833 77.0 0.0 ?
