#------------------------------------------------------------------------------
#$Date: 2019-01-11 00:22:57 +0100 (Fri 11 de Jan de 2019) $
#$Revision: 212901 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/27/7122783.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_7122783
loop_
_publ_author_name
'Zaworotko, Michael'
'Sanii, Rana'
'Hua, Carol'
'Patyk-Kaźmierczak, Ewa'
_publ_section_title
;
 Solvent-Directed Control over the Topology of Entanglement in Square
 Lattice (sql) Coordination Networks
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09152H
_journal_year                    2019
_chemical_formula_moiety         'C66 H54 N12 O6 S2 Zn'
_chemical_formula_sum            'C66 H54 N12 O6 S2 Zn'
_chemical_formula_weight         1240.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-11-05 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.389(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.908(5)
_cell_length_b                   14.810(4)
_cell_length_c                   23.713(7)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.62
_cell_measurement_theta_min      5.00
_cell_volume                     5856(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.06
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.748
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1344 before and 0.0961 after correction. The Ratio of minimum to maximum transmission is 0.9037. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0408P)²+3.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10360
_reflns_number_total             11491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09152h2.cif
_cod_data_source_block           comp6
_cod_database_code               7122783
_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_max   0.884
_shelx_estimated_absorpt_t_min   0.764
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.022) H2B(0.023) H4A(0.023) H4B(0.025) H5A(0.022) H5B(0.024)
 H6C(0.03) H6D(0.024) H7A(0.024) H7B(0.03) H7C(0.036) H7D(0.026) H8A(0.027)
 H8B(0.03) H9C(0.039) H9D(0.029) H10A(0.024) H10B(0.022) H10C(0.033)
 H10D(0.029) H11A(0.022) H11B(0.022) H11C(0.068) H11D(0.068) H11E(0.068)
 H11F(0.037) H11G(0.037) H11H(0.037) H13A(0.029) H13B(0.023) H15A(0.033)
 H15B(0.024) H16A(0.031) H16B(0.024) H18A(0.026) H18B(0.021) H19A(0.027)
 H19B(0.022) H20A(0.025) H20B(0.024) H23A(0.028) H23B(0.047) H24A(0.029)
 H24B(0.047) H26A(0.023) H26B(0.043) H27A(0.023) H27B(0.04) H29A(0.021)
 H29B(0.027) H31A(0.028) H31B(0.042) H32A(0.027) H32B(0.043)
 Fixed X: H2A(0.677469) H2B(0.50472) H4A(0.88418) H4B(0.304429) H5A(0.78434)
 H5B(0.405149) H6C(0.53376) H6D(0.767341) H7A(0.88664) H7B(0.453409)
 H7C(0.54862) H7D(0.77086) H8A(0.92629) H8B(0.416439) H9C(0.53228)
 H9D(0.577419) H10A(0.8055) H10B(0.22069) H10C(0.51547) H10D(0.57296)
 H11A(0.76554) H11B(0.262321) H11C(0.610901) H11D(0.52488) H11E(0.532729)
 H11F(0.698311) H11G(0.621081) H11H(0.70904) H13A(0.839629) H13B(0.398981)
 H15A(0.829) H15B(0.42555) H16A(0.85409) H16B(0.397261) H18A(0.97129)
 H18B(0.202049) H19A(0.942509) H19B(0.227921) H20A(0.91416) H20B(0.3127)
 H23A(0.90064) H23B(0.22375) H24A(0.928741) H24B(0.197181) H26A(1.120951)
 H26B(0.1714) H27A(1.089149) H27B(0.18873) H29A(1.08721) H29B(0.13922)
 H31A(1.02631) H31B(0.145221) H32A(0.995689) H32B(0.18606)
 Fixed Y: H2A(0.68005) H2B(0.336679) H4A(0.61252) H4B(0.3876) H5A(0.49032)
 H5B(0.50593) H6C(0.866549) H6D(0.16977) H7A(0.79125) H7B(0.22716)
 H7C(0.935579) H7D(0.01714) H8A(0.93534) H8B(0.080449) H9C(0.693361)
 H9D(0.05273) H10A(0.899961) H10B(0.10044) H10C(0.623071) H10D(0.204559)
 H11A(0.756409) H11B(0.24395) H11C(0.878921) H11D(0.92589) H11E(0.82965) H11F(-
 0.08432) H11G(-0.10281) H11H(-0.113091) H13A(1.07388) H13B(-0.059931)
 H15A(1.23396) H15B(-0.2198) H16A(1.384689) H16B(-0.372819) H18A(1.30567) H18B(-
 0.30554) H19A(1.15585) H19B(-0.15334) H20A(1.500589) H20B(-0.495551)
 H23A(1.629861) H23B(-0.626551) H24A(1.776109) H24B(-0.77265) H26A(1.68407)
 H26B(-0.67703) H27A(1.536649) H27B(-0.53091) H29A(1.80881) H29B(-0.805619)
 H31A(2.04087) H31B(-1.03522) H32A(1.920569) H32B(-0.915521)
 Fixed Z: H2A(0.40171) H2B(0.26085) H4A(0.38296) H4B(0.29361) H5A(0.340549)
 H5B(0.34228) H6C(0.41858) H6D(0.269589) H7A(0.377509) H7B(0.204539)
 H7C(0.51054) H7D(0.295569) H8A(0.418489) H8B(0.169861) H9C(0.58307)
 H9D(0.342669) H10A(0.532269) H10B(0.216889) H10C(0.49084) H10D(0.3166)
 H11A(0.491321) H11B(0.25736) H11C(0.63763) H11D(0.607961) H11E(0.64031)
 H11F(0.38355) H11G(0.323901) H11H(0.321891) H13A(0.42496) H13B(0.218961)
 H15A(0.40195) H15B(0.246849) H16A(0.43126) H16B(0.225941) H18A(0.605781)
 H18B(0.078321) H19A(0.57704) H19B(0.10077) H20A(0.508881) H20B(0.161942)
 H23A(0.542449) H23B(0.14692) H24A(0.580629) H24B(0.10733) H26A(0.721121) H26B(-
 0.05817) H27A(0.68533) H27B(-0.019991) H29A(0.77125) H29B(-0.09444)
 H31A(0.683311) H31B(-0.00907) H32A(0.60591) H32B(0.06911)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.59476(2) 0.50007(2) 0.33942(2) 0.01796(6) Uani 1 1 d
S2C S 0.50371(2) 0.68913(2) 0.37318(2) 0.01856(9) Uani 1 1 d
S2D S 0.65941(2) 0.31534(2) 0.26446(2) 0.01727(8) Uani 1 1 d
O1C O 0.55014(7) 0.60474(7) 0.38501(5) 0.0230(2) Uani 1 1 d
O1D O 0.64862(7) 0.37023(7) 0.31289(5) 0.0205(2) Uani 1 1 d
O3C O 0.41818(7) 0.67293(7) 0.34706(5) 0.0260(3) Uani 1 1 d
O3D O 0.73074(7) 0.33801(8) 0.25248(6) 0.0273(3) Uani 1 1 d
O4C O 0.53370(7) 0.75356(7) 0.34011(5) 0.0231(2) Uani 1 1 d
O4D O 0.58598(6) 0.31286(7) 0.21047(5) 0.0204(2) Uani 1 1 d
N1A N 0.70437(7) 0.56781(8) 0.36519(6) 0.0173(3) Uani 1 1 d
N1B N 0.48197(8) 0.43821(8) 0.30855(6) 0.0182(3) Uani 1 1 d
N3A N 0.79223(7) 0.67651(8) 0.40317(6) 0.0160(2) Uani 1 1 d
N3B N 0.39271(8) 0.33239(8) 0.26483(6) 0.0176(3) Uani 1 1 d
N12A N 0.88882(8) 1.01980(9) 0.50334(6) 0.0225(3) Uani 1 1 d
N12B N 0.29336(8) -0.01506(8) 0.17310(6) 0.0189(3) Uani 1 1 d
N21A N 0.97723(8) 1.47667(8) 0.59285(6) 0.0192(3) Uani 1 1 d
N21B N 0.22496(8) -0.47354(9) 0.08639(6) 0.0218(3) Uani 1 1 d
N28A N 1.04025(7) 1.83209(8) 0.67965(6) 0.0176(3) Uani 1 1 d
N28B N 0.16906(8) -0.82767(8) -0.00362(6) 0.0206(3) Uani 1 1 d
N30A N 1.06651(8) 1.94010(8) 0.74897(6) 0.0190(3) Uani 1 1 d
N30B N 0.13267(8) -0.93537(8) -0.07313(6) 0.0209(3) Uani 1 1 d
C2A C 0.71668(9) 0.64737(10) 0.39180(7) 0.0183(3) Uani 1 1 d
H2A H 0.6775 0.6800 0.4017 0.022 Uiso 1 1 d
C2B C 0.46738(9) 0.36425(10) 0.27546(7) 0.0194(3) Uani 1 1 d
H2B H 0.5047 0.3367 0.2608 0.023 Uiso 1 1 d
C4A C 0.83057(9) 0.61113(10) 0.38173(7) 0.0194(3) Uani 1 1 d
H4A H 0.8842 0.6125 0.3830 0.023 Uiso 1 1 d
C4B C 0.35710(9) 0.39159(10) 0.29305(8) 0.0212(3) Uani 1 1 d
H4B H 0.3044 0.3876 0.2936 0.025 Uiso 1 1 d
C5A C 0.77536(9) 0.54453(10) 0.35854(7) 0.0187(3) Uani 1 1 d
H5A H 0.7843 0.4903 0.3405 0.022 Uiso 1 1 d
C5B C 0.41266(9) 0.45617(10) 0.31963(7) 0.0200(3) Uani 1 1 d
H5B H 0.4051 0.5059 0.3423 0.024 Uiso 1 1 d
C5C C 0.52252(9) 0.73823(10) 0.44548(7) 0.0202(3) Uani 1 1 d
C5D C 0.67049(9) 0.20215(10) 0.29114(7) 0.0173(3) Uani 1 1 d
C6A C 0.82181(9) 0.76191(9) 0.43025(7) 0.0158(3) Uani 1 1 d
C6B C 0.36337(9) 0.24738(9) 0.23673(7) 0.0175(3) Uani 1 1 d
C6C C 0.53287(10) 0.83106(11) 0.45171(8) 0.0250(3) Uani 1 1 d
H6C H 0.5338 0.8665 0.4186 0.030 Uiso 1 1 d
C6D C 0.72882(9) 0.14620(10) 0.28456(7) 0.0199(3) Uani 1 1 d
H6D H 0.7673 0.1698 0.2696 0.024 Uiso 1 1 d
C7A C 0.86985(10) 0.81372(10) 0.40851(7) 0.0198(3) Uani 1 1 d
H7A H 0.8866 0.7913 0.3775 0.024 Uiso 1 1 d
C7B C 0.40779(10) 0.20001(11) 0.20895(8) 0.0246(3) Uani 1 1 d
H7B H 0.4534 0.2272 0.2045 0.030 Uiso 1 1 d
C7C C 0.54193(11) 0.87193(12) 0.50669(8) 0.0299(4) Uani 1 1 d
H7C H 0.5486 0.9356 0.5105 0.036 Uiso 1 1 d
C7D C 0.73066(9) 0.05523(10) 0.30001(7) 0.0216(3) Uani 1 1 d
H7D H 0.7709 0.0171 0.2956 0.026 Uiso 1 1 d
C8A C 0.89306(10) 0.89922(10) 0.43280(8) 0.0226(3) Uani 1 1 d
H8A H 0.9263 0.9353 0.4185 0.027 Uiso 1 1 d
C8B C 0.38534(10) 0.11346(11) 0.18779(8) 0.0247(3) Uani 1 1 d
H8B H 0.4164 0.0804 0.1699 0.030 Uiso 1 1 d
C8C C 0.54142(10) 0.82162(14) 0.55617(8) 0.0307(4) Uani 1 1 d
C8D C 0.67456(9) 0.01914(10) 0.32185(7) 0.0199(3) Uani 1 1 d
C9A C 0.86790(9) 0.93233(10) 0.47803(7) 0.0196(3) Uani 1 1 d
C9B C 0.31709(9) 0.07451(10) 0.19276(7) 0.0181(3) Uani 1 1 d
C9C C 0.53204(11) 0.72886(14) 0.54963(8) 0.0326(4) Uani 1 1 d
H9C H 0.5323 0.6934 0.5831 0.039 Uiso 1 1 d
C9D C 0.61612(10) 0.07624(11) 0.32784(8) 0.0239(3) Uani 1 1 d
H9D H 0.5774 0.0527 0.3427 0.029 Uiso 1 1 d
C10A C 0.82119(10) 0.87834(10) 0.50052(7) 0.0204(3) Uani 1 1 d
H10A H 0.8055 0.9000 0.5323 0.024 Uiso 1 1 d
C10B C 0.26956(9) 0.12492(10) 0.21654(7) 0.0183(3) Uani 1 1 d
H10B H 0.2207 0.1004 0.2169 0.022 Uiso 1 1 d
C10C C 0.52228(10) 0.68666(12) 0.49472(8) 0.0277(4) Uani 1 1 d
H10C H 0.5155 0.6231 0.4908 0.033 Uiso 1 1 d
C10D C 0.61350(10) 0.16662(11) 0.31256(8) 0.0240(3) Uani 1 1 d
H10D H 0.5730 0.2046 0.3166 0.029 Uiso 1 1 d
C11A C 0.79776(9) 0.79322(10) 0.47646(7) 0.0182(3) Uani 1 1 d
H11A H 0.7655 0.7564 0.4913 0.022 Uiso 1 1 d
C11B C 0.29349(9) 0.21062(10) 0.23965(7) 0.0180(3) Uani 1 1 d
H11B H 0.2623 0.2439 0.2574 0.022 Uiso 1 1 d
C11C C 0.55356(13) 0.86811(17) 0.61579(9) 0.0451(5) Uani 1 1 d
H11C H 0.6109 0.8789 0.6376 0.068 Uiso 1 1 d
H11D H 0.5249 0.9259 0.6080 0.068 Uiso 1 1 d
H11E H 0.5327 0.8296 0.6403 0.068 Uiso 1 1 d
C11D C 0.67586(10) -0.07881(11) 0.33931(8) 0.0250(3) Uani 1 1 d
H11F H 0.6983 -0.0843 0.3835 0.037 Uiso 1 1 d
H11G H 0.6211 -0.1028 0.3239 0.037 Uiso 1 1 d
H11H H 0.7090 -0.1131 0.3219 0.037 Uiso 1 1 d
C13A C 0.86748(10) 1.08596(11) 0.46677(7) 0.0240(3) Uani 1 1 d
H13A H 0.8396 1.0739 0.4250 0.029 Uiso 1 1 d
C13B C 0.34652(9) -0.07647(10) 0.19277(7) 0.0195(3) Uani 1 1 d
H13B H 0.3990 -0.0599 0.2190 0.023 Uiso 1 1 d
C14A C 0.88398(10) 1.18005(10) 0.48640(7) 0.0220(3) Uani 1 1 d
C14B C 0.32949(9) -0.17171(10) 0.17639(7) 0.0178(3) Uani 1 1 d
C15A C 0.85754(11) 1.24866(11) 0.44323(8) 0.0273(4) Uani 1 1 d
H15A H 0.8290 1.2340 0.4019 0.033 Uiso 1 1 d
C15B C 0.37978(9) -0.23736(10) 0.21305(7) 0.0204(3) Uani 1 1 d
H15B H 0.4255 -0.2198 0.2468 0.024 Uiso 1 1 d
C16A C 0.87290(11) 1.33810(11) 0.46061(8) 0.0262(4) Uani 1 1 d
H16A H 0.8541 1.3847 0.4313 0.031 Uiso 1 1 d
C16B C 0.36329(9) -0.32831(10) 0.20040(7) 0.0199(3) Uani 1 1 d
H16B H 0.3973 -0.3728 0.2259 0.024 Uiso 1 1 d
C17A C 0.91600(10) 1.36005(10) 0.52108(7) 0.0206(3) Uani 1 1 d
C17B C 0.29701(9) -0.35447(10) 0.15029(7) 0.0177(3) Uani 1 1 d
C18A C 0.94218(10) 1.29103(10) 0.56457(7) 0.0214(3) Uani 1 1 d
H18A H 0.9713 1.3057 0.6058 0.026 Uiso 1 1 d
C18B C 0.24689(9) -0.28802(10) 0.11283(7) 0.0176(3) Uani 1 1 d
H18B H 0.2020 -0.3055 0.0783 0.021 Uiso 1 1 d
C19A C 0.92565(10) 1.20231(10) 0.54744(7) 0.0224(3) Uani 1 1 d
H19A H 0.9425 1.1558 0.5770 0.027 Uiso 1 1 d
C19B C 0.26243(9) -0.19786(10) 0.12586(7) 0.0181(3) Uani 1 1 d
H19B H 0.2279 -0.1533 0.1008 0.022 Uiso 1 1 d
C20A C 0.93443(10) 1.45467(10) 0.53854(7) 0.0210(3) Uani 1 1 d
H20A H 0.9142 1.5006 0.5089 0.025 Uiso 1 1 d
C20B C 0.28107(10) -0.45064(10) 0.13523(7) 0.0202(3) Uani 1 1 d
H20B H 0.3127 -0.4956 0.1619 0.024 Uiso 1 1 d
C22A C 0.99212(9) 1.56823(10) 0.61006(7) 0.0182(3) Uani 1 1 d
C22B C 0.21194(9) -0.56442(10) 0.06779(7) 0.0210(3) Uani 1 1 d
C23A C 0.94471(10) 1.64043(11) 0.57909(7) 0.0237(3) Uani 1 1 d
H23A H 0.9006 1.6299 0.5424 0.028 Uiso 1 1 d
C23B C 0.21289(15) -0.63656(12) 0.10510(8) 0.0388(5) Uani 1 1 d
H23B H 0.2238 -0.6266 0.1469 0.047 Uiso 1 1 d
C24A C 0.96163(10) 1.72728(10) 0.60154(8) 0.0238(3) Uani 1 1 d
H24A H 0.9287 1.7761 0.5806 0.029 Uiso 1 1 d
C24B C 0.19794(15) -0.72360(12) 0.08172(9) 0.0390(5) Uani 1 1 d
H24B H 0.1972 -0.7726 0.1073 0.047 Uiso 1 1 d
C25A C 1.02676(9) 1.74312(10) 0.65480(7) 0.0173(3) Uani 1 1 d
C25B C 0.18427(9) -0.73881(10) 0.02133(7) 0.0196(3) Uani 1 1 d
C26A C 1.07549(9) 1.67277(10) 0.68551(7) 0.0191(3) Uani 1 1 d
H26A H 1.1210 1.6841 0.7211 0.023 Uiso 1 1 d
C26B C 0.18145(13) -0.66691(12) -0.01648(8) 0.0359(5) Uani 1 1 d
H26B H 0.1714 -0.6770 -0.0582 0.043 Uiso 1 1 d
C27A C 1.05709(9) 1.58548(10) 0.66360(7) 0.0194(3) Uani 1 1 d
H27A H 1.0891 1.5366 0.6853 0.023 Uiso 1 1 d
C27B C 0.19332(13) -0.58041(11) 0.00654(8) 0.0332(4) Uani 1 1 d
H27B H 0.1887 -0.5309 -0.0200 0.040 Uiso 1 1 d
C29A C 1.06848(9) 1.85238(10) 0.73980(7) 0.0177(3) Uani 1 1 d
H29A H 1.0872 1.8088 0.7712 0.021 Uiso 1 1 d
C29B C 0.14555(10) -0.84873(10) -0.06337(7) 0.0224(3) Uani 1 1 d
H29B H 0.1392 -0.8056 -0.0944 0.027 Uiso 1 1 d
C31A C 1.03488(10) 1.97814(10) 0.69142(8) 0.0232(3) Uani 1 1 d
H31A H 1.0263 2.0409 0.6833 0.028 Uiso 1 1 d
C31B C 0.14908(13) -0.97273(11) -0.01663(8) 0.0351(4) Uani 1 1 d
H31B H 0.1452 -1.0352 -0.0091 0.042 Uiso 1 1 d
C32A C 1.01809(10) 1.91271(10) 0.64858(7) 0.0228(3) Uani 1 1 d
H32A H 0.9957 1.9206 0.6059 0.027 Uiso 1 1 d
C32B C 0.17159(13) -0.90761(12) 0.02669(8) 0.0355(4) Uani 1 1 d
H32B H 0.1861 -0.9155 0.0691 0.043 Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1C Zn1 O1D 166.21(4) . .
O1C Zn1 N30A 101.50(5) . 4_585
N1A Zn1 O1C 89.36(5) . .
N1A Zn1 O1D 92.16(5) . .
N1A Zn1 N1B 176.08(5) . .
N1A Zn1 N30A 87.09(5) . 4_585
N1A Zn1 N30B 89.97(5) . 4_656
N1B Zn1 O1C 90.18(5) . .
N1B Zn1 O1D 89.21(5) . .
N1B Zn1 N30A 89.19(5) . 4_585
N1B Zn1 N30B 93.85(5) . 4_656
N30A Zn1 O1D 92.26(5) 4_585 .
N30B Zn1 O1C 83.34(5) 4_656 .
N30B Zn1 O1D 82.95(5) 4_656 .
N30B Zn1 N30A 174.29(5) 4_656 4_585
O1C S2C C5C 105.58(7) . .
O3C S2C O1C 112.16(7) . .
O3C S2C O4C 114.75(7) . .
O3C S2C C5C 106.22(7) . .
O4C S2C O1C 111.45(7) . .
O4C S2C C5C 105.90(7) . .
O1D S2D C5D 105.78(7) . .
O3D S2D O1D 113.62(7) . .
O3D S2D O4D 114.22(7) . .
O3D S2D C5D 107.28(7) . .
O4D S2D O1D 111.33(7) . .
O4D S2D C5D 103.64(7) . .
S2C O1C Zn1 141.88(7) . .
S2D O1D Zn1 147.80(7) . .
C2A N1A Zn1 123.06(10) . .
C2A N1A C5A 106.14(12) . .
C5A N1A Zn1 130.79(10) . .
C2B N1B Zn1 121.95(10) . .
C2B N1B C5B 106.02(12) . .
C5B N1B Zn1 131.85(10) . .
C2A N3A C4A 107.33(12) . .
C2A N3A C6A 123.53(12) . .
C4A N3A C6A 129.10(13) . .
C2B N3B C4B 106.63(12) . .
C2B N3B C6B 124.32(13) . .
C4B N3B C6B 128.56(13) . .
C13A N12A C9A 116.59(14) . .
C13B N12B C9B 116.90(13) . .
C20A N21A C22A 121.08(13) . .
C20B N21B C22B 121.70(14) . .
C29A N28A C25A 125.32(13) . .
C29A N28A C32A 107.00(12) . .
C32A N28A C25A 127.19(13) . .
C29B N28B C25B 125.68(13) . .
C29B N28B C32B 106.59(13) . .
C32B N28B C25B 127.68(14) . .
C29A N30A Zn1 123.10(11) . 4_686
C29A N30A C31A 105.23(13) . .
C31A N30A Zn1 131.22(10) . 4_686
C29B N30B Zn1 125.36(11) . 4
C29B N30B C31B 105.08(13) . .
C31B N30B Zn1 129.56(11) . 4
N1A C2A N3A 111.22(13) . .
N1B C2B N3B 111.66(13) . .
C5A C4A N3A 105.66(13) . .
C5B C4B N3B 106.28(13) . .
C4A C5A N1A 109.64(13) . .
C4B C5B N1B 109.40(13) . .
C6C C5C S2C 118.61(12) . .
C6C C5C C10C 119.59(16) . .
C10C C5C S2C 121.69(13) . .
C6D C5D S2D 120.98(12) . .
C6D C5D C10D 119.72(14) . .
C10D C5D S2D 118.88(11) . .
C7A C6A N3A 120.10(13) . .
C7A C6A C11A 121.33(13) . .
C11A C6A N3A 118.49(13) . .
C7B C6B N3B 119.14(13) . .
C11B C6B N3B 120.38(13) . .
C11B C6B C7B 120.41(13) . .
C5C C6C C7C 119.72(16) . .
C5D C6D C7D 119.67(14) . .
C6A C7A C8A 118.87(14) . .
C8B C7B C6B 119.88(14) . .
C6C C7C C8C 121.46(17) . .
C6D C7D C8D 121.15(14) . .
C7A C8A C9A 120.46(14) . .
C7B C8B C9B 120.06(14) . .
C7C C8C C11C 120.01(19) . .
C9C C8C C7C 118.28(16) . .
C9C C8C C11C 121.68(18) . .
C7D C8D C11D 122.03(14) . .
C9D C8D C7D 118.38(14) . .
C9D C8D C11D 119.58(15) . .
C8A C9A N12A 122.44(14) . .
C8A C9A C10A 119.93(14) . .
C10A C9A N12A 117.63(14) . .
C8B C9B N12B 121.71(14) . .
C8B C9B C10B 119.66(14) . .
C10B C9B N12B 118.61(13) . .
C8C C9C C10C 121.12(16) . .
C10D C9D C8D 121.06(15) . .
C11A C10A C9A 119.86(14) . .
C11B C10B C9B 120.18(14) . .
C5C C10C C9C 119.82(16) . .
C9D C10D C5D 120.01(14) . .
C10A C11A C6A 119.50(14) . .
C10B C11B C6B 119.54(14) . .
N12A C13A C14A 122.73(15) . .
N12B C13B C14B 122.28(14) . .
C15A C14A C13A 118.95(15) . .
C15A C14A C19A 119.68(14) . .
C19A C14A C13A 121.38(14) . .
C15B C14B C13B 118.80(14) . .
C15B C14B C19B 119.75(13) . .
C19B C14B C13B 121.42(14) . .
C16A C15A C14A 120.03(15) . .
C16B C15B C14B 120.27(14) . .
C15A C16A C17A 120.24(15) . .
C15B C16B C17B 120.13(14) . .
C16A C17A C18A 119.71(14) . .
C16A C17A C20A 119.75(14) . .
C18A C17A C20A 120.54(14) . .
C16B C17B C18B 119.51(13) . .
C16B C17B C20B 120.38(14) . .
C18B C17B C20B 120.07(14) . .
C19A C18A C17A 120.00(15) . .
C19B C18B C17B 120.43(14) . .
C18A C19A C14A 120.32(14) . .
C18B C19B C14B 119.90(14) . .
N21A C20A C17A 121.29(14) . .
N21B C20B C17B 119.89(14) . .
C23A C22A N21A 124.66(14) . .
C23A C22A C27A 118.88(14) . .
C27A C22A N21A 116.39(13) . .
C23B C22B N21B 125.14(15) . .
C23B C22B C27B 118.69(15) . .
C27B C22B N21B 116.11(14) . .
C24A C23A C22A 120.28(14) . .
C22B C23B C24B 120.37(16) . .
C23A C24A C25A 119.97(14) . .
C25B C24B C23B 120.03(16) . .
C24A C25A N28A 119.33(13) . .
C26A C25A N28A 119.90(13) . .
C26A C25A C24A 120.66(14) . .
C24B C25B N28B 121.00(14) . .
C24B C25B C26B 119.89(15) . .
C26B C25B N28B 119.04(15) . .
C25A C26A C27A 119.11(14) . .
C27B C26B C25B 119.71(16) . .
C26A C27A C22A 121.06(14) . .
C26B C27B C22B 121.13(16) . .
N30A C29A N28A 111.57(13) . .
N30B C29B N28B 112.14(14) . .
C32A C31A N30A 110.19(13) . .
C32B C31B N30B 110.45(15) . .
C31A C32A N28A 106.00(14) . .
C31B C32B N28B 105.74(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1C 2.1999(12) .
Zn1 O1D 2.3381(11) .
Zn1 N1A 2.0876(13) .
Zn1 N1B 2.0919(14) .
Zn1 N30A 2.2024(14) 4_585
Zn1 N30B 2.1568(14) 4_656
S2C O1C 1.4704(11) .
S2C O3C 1.4473(12) .
S2C O4C 1.4564(12) .
S2C C5C 1.7778(17) .
S2D O1D 1.4760(12) .
S2D O3D 1.4457(12) .
S2D O4D 1.4635(12) .
S2D C5D 1.7771(15) .
N1A C2A 1.3167(19) .
N1A C5A 1.381(2) .
N1B C2B 1.317(2) .
N1B C5B 1.385(2) .
N3A C2A 1.350(2) .
N3A C4A 1.3863(19) .
N3A C6A 1.4299(18) .
N3B C2B 1.352(2) .
N3B C4B 1.3908(19) .
N3B C6B 1.4317(18) .
N12A C9A 1.4195(19) .
N12A C13A 1.271(2) .
N12B C9B 1.4188(19) .
N12B C13B 1.276(2) .
N21A C20A 1.278(2) .
N21A C22A 1.4132(19) .
N21B C20B 1.272(2) .
N21B C22B 1.4090(19) .
N28A C25A 1.4277(18) .
N28A C29A 1.362(2) .
N28A C32A 1.383(2) .
N28B C25B 1.4279(19) .
N28B C29B 1.359(2) .
N28B C32B 1.377(2) .
N30A Zn1 2.2023(14) 4_686
N30A C29A 1.3199(19) .
N30A C31A 1.392(2) .
N30B Zn1 2.1568(14) 4
N30B C29B 1.309(2) .
N30B C31B 1.378(2) .
C4A C5A 1.362(2) .
C4B C5B 1.358(2) .
C5C C6C 1.388(2) .
C5C C10C 1.396(2) .
C5D C6D 1.386(2) .
C5D C10D 1.398(2) .
C6A C7A 1.385(2) .
C6A C11A 1.395(2) .
C6B C7B 1.393(2) .
C6B C11B 1.389(2) .
C6C C7C 1.392(2) .
C6D C7D 1.393(2) .
C7A C8A 1.390(2) .
C7B C8B 1.382(2) .
C7C C8C 1.393(3) .
C7D C8D 1.394(2) .
C8A C9A 1.395(2) .
C8B C9B 1.395(2) .
C8C C9C 1.386(3) .
C8C C11C 1.515(3) .
C8D C9D 1.393(2) .
C8D C11D 1.506(2) .
C9A C10A 1.396(2) .
C9B C10B 1.397(2) .
C9C C10C 1.397(3) .
C9D C10D 1.383(2) .
C10A C11A 1.384(2) .
C10B C11B 1.387(2) .
C13A C14A 1.465(2) .
C13B C14B 1.465(2) .
C14A C15A 1.397(2) .
C14A C19A 1.405(2) .
C14B C15B 1.393(2) .
C14B C19B 1.406(2) .
C15A C16A 1.385(2) .
C15B C16B 1.388(2) .
C16A C17A 1.397(2) .
C16B C17B 1.394(2) .
C17A C18A 1.405(2) .
C17A C20A 1.464(2) .
C17B C18B 1.408(2) .
C17B C20B 1.471(2) .
C18A C19A 1.375(2) .
C18B C19B 1.376(2) .
C22A C23A 1.396(2) .
C22A C27A 1.398(2) .
C22B C23B 1.383(2) .
C22B C27B 1.387(2) .
C23A C24A 1.383(2) .
C23B C24B 1.390(2) .
C24A C25A 1.391(2) .
C24B C25B 1.380(2) .
C25A C26A 1.383(2) .
C25B C26B 1.381(2) .
C26A C27A 1.388(2) .
C26B C27B 1.378(2) .
C31A C32A 1.356(2) .
C31B C32B 1.359(2) .
