#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:26:20 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161963 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035864.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_7035864
loop_
_publ_author_name
'Hawes, Chris S.'
'Chilton, Nicholas F.'
'Moubaraki, Boujemaa'
'Knowles, Gregory P.'
'Chaffee, Alan L.'
'Murray, Keith S.'
'Batten, Stuart R.'
'Turner, David R.'
_publ_section_title
;
 Coordination polymers from a highly flexible alkyldiamine-derived ligand:
 structure, magnetism and gas adsorption studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17494
_journal_page_last               17507
_journal_paper_doi               10.1039/c5dt02323h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H52 N2 O12 S4 Zn2'
_chemical_formula_sum            'C42 H52 N2 O12 S4 Zn2'
_chemical_formula_weight         1035.83
_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   geom
_audit_creation_date             2015-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-14 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.437(3)
_cell_length_b                   15.586(3)
_cell_length_c                   30.335(6)
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.845
_cell_measurement_theta_min      1.469
_cell_volume                     5880(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35387
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.800
_diffrn_reflns_theta_max         22.845
_diffrn_reflns_theta_min         1.469
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1372P)²+10.8942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5655
_reflns_number_total             7986
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02323h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035861--7035865.cif.
;
_cod_database_code               7035864
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All C(H,H,H,H,H,H,H,H,H)
  groups
2. Restrained distances
 S62-C65
 1.75 with sigma of 0.02
 C66-S63
 1.75 with sigma of 0.02
 C64-S63
 1.75 with sigma of 0.02
 S62-C64
 1.75 with sigma of 0.02
 S69-C70
 1.75 with sigma of 0.02
 S68-C70
 1.75 with sigma of 0.02
 S69-C71
 1.75 with sigma of 0.02
 S68-C71
 1.75 with sigma of 0.02
 S56-C57
 1.75 with sigma of 0.02
 S55-C57
 1.75 with sigma of 0.02
 S54-C57
 1.75 with sigma of 0.02
 C58-S56
 1.75 with sigma of 0.02
 S55-C59
 1.75 with sigma of 0.02
 C60-S54
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 S63, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S62, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S48(0.5) H49A(0.5) H49B(0.5) H49C(0.5) H49D(0.5) H49E(0.5)
 H49F(0.5) C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5) S51(0.5) C52(0.5) H52A(0.5)
 H52B(0.5) H52C(0.5) S54(0.33333) S55(0.33333) S56(0.33333) H57G(0.33333)
 H57H(0.33333) H57I(0.33333) H57A(0.33333) H57B(0.33333) H57C(0.33333)
 H57D(0.33333) H57E(0.33333) H57F(0.33333) C58(0.33333) H58A(0.33333)
 H58B(0.33333) H58C(0.33333) C59(0.33333) H59A(0.33333) H59B(0.33333)
 H59C(0.33333) C60(0.33333) H60A(0.33333) H60B(0.33333) H60C(0.33333) S62(0.5)
 S63(0.5) H64D(0.5) H64E(0.5) H64F(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C65(0.5)
 H65A(0.5) H65B(0.5) H65C(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) S68(0.5)
 S69(0.5) H70A(0.5) H70B(0.5) H70C(0.5) H70D(0.5) H70E(0.5) H70F(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) H71D(0.5) H71E(0.5) H71F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C24(H24A,H24B), C34(H34A,H34B), C36(H36A,
 H36B), C46(H46A,H46B)
6.b Me refined with riding coordinates:
 C49(H49A,H49B,H49C), C49(H49D,H49E,H49F), C57(H57G,H57H,H57I), C57(H57A,H57B,
 H57C), C57(H57D,H57E,H57F), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C64(H64D,H64E,H64F), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C),
 C70(H70D,H70E,H70F), C71(H71A,H71B,H71C), C71(H71D,H71E,H71F)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C16(H16), C17(H17), C19(H19), C20(H20),
 C29(H29), C30(H30), C32(H32), C33(H33), C38(H38), C39(H39), C41(H41), C42(H42)
6.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C)
;
_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
_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 0.76480(7) 0.99948(6) 0.29258(3) 0.0829(3) Uani 1 1 d . . . . .
Zn2 Zn 0.74569(8) 0.80992(6) -0.26536(3) 0.0957(4) Uani 1 1 d . . . . .
O3 O 0.7953(4) 0.9728(5) 0.22897(18) 0.1105(19) Uani 1 1 d . . . . .
C4 C 0.6984(6) 0.9613(5) 0.2160(3) 0.083(2) Uani 1 1 d . . . . .
O5 O 0.6244(4) 0.9671(4) 0.24203(17) 0.1009(16) Uani 1 1 d . . . . .
C6 C 0.6797(5) 0.9386(5) 0.1691(2) 0.085(2) Uani 1 1 d . . . . .
C7 C 0.7583(7) 0.9335(7) 0.1404(3) 0.115(3) Uani 1 1 d . . . . .
H7 H 0.8288 0.9494 0.1497 0.137 Uiso 1 1 calc R . . . .
C8 C 0.7430(7) 0.9067(7) 0.0981(3) 0.117(3) Uani 1 1 d . . . . .
H8 H 0.8029 0.9030 0.0791 0.140 Uiso 1 1 calc R . . . .
C9 C 0.6407(7) 0.8843(7) 0.0820(3) 0.120(3) Uani 1 1 d . . . . .
C10 C 0.5566(7) 0.8933(9) 0.1115(3) 0.153(5) Uani 1 1 d . . . . .
H10 H 0.4851 0.8801 0.1024 0.184 Uiso 1 1 calc R . . . .
C11 C 0.5770(7) 0.9215(7) 0.1539(3) 0.119(3) Uani 1 1 d . . . . .
H11 H 0.5184 0.9294 0.1732 0.143 Uiso 1 1 calc R . . . .
C12 C 0.6148(11) 0.8474(10) 0.0360(3) 0.164(6) Uani 1 1 d . . . . .
H12A H 0.6774 0.8564 0.0167 0.197 Uiso 1 1 calc R . . . .
H12B H 0.6027 0.7849 0.0386 0.197 Uiso 1 1 calc R . . . .
N13 N 0.5210(7) 0.8868(7) 0.0160(3) 0.131(3) Uani 1 1 d . . . . .
C14 C 0.4671(10) 0.8338(9) -0.0165(3) 0.147(5) Uani 1 1 d . . . . .
H14A H 0.3961 0.8597 -0.0232 0.177 Uiso 1 1 calc R . . . .
H14B H 0.4539 0.7769 -0.0031 0.177 Uiso 1 1 calc R . . . .
C15 C 0.5241(11) 0.8199(10) -0.0595(4) 0.137(5) Uani 1 1 d . . . . .
C16 C 0.6068(12) 0.7605(9) -0.0634(4) 0.139(4) Uani 1 1 d . . . . .
H16 H 0.6283 0.7284 -0.0381 0.167 Uiso 1 1 calc R . . . .
C17 C 0.6602(10) 0.7460(7) -0.1036(3) 0.138(4) Uani 1 1 d . . . . .
H17 H 0.7153 0.7041 -0.1058 0.166 Uiso 1 1 calc R . . . .
C18 C 0.6295(10) 0.7945(7) -0.1392(3) 0.115(3) Uani 1 1 d . . . . .
C19 C 0.5516(9) 0.8536(8) -0.1352(3) 0.119(3) Uani 1 1 d . . . . .
H19 H 0.5334 0.8877 -0.1602 0.143 Uiso 1 1 calc R . . . .
C20 C 0.4951(8) 0.8675(8) -0.0956(3) 0.127(4) Uani 1 1 d . . . . .
H20 H 0.4388 0.9086 -0.0942 0.152 Uiso 1 1 calc R . . . .
C21 C 0.6885(10) 0.7788(8) -0.1821(4) 0.116(3) Uani 1 1 d . . . . .
O22 O 0.6697(6) 0.8350(4) -0.2117(2) 0.123(2) Uani 1 1 d . . . . .
O23 O 0.7461(7) 0.7173(5) -0.1878(2) 0.129(2) Uani 1 1 d . . . . .
C24 C 0.5481(7) 0.9724(8) 0.0020(3) 0.129(4) Uani 1 1 d . . . . .
H24A H 0.5841 0.9696 -0.0268 0.154 Uiso 1 1 calc R . . . .
H24B H 0.5991 0.9980 0.0236 0.154 Uiso 1 1 calc R . . . .
O25 O 0.6887(4) 0.9598(3) 0.34543(16) 0.0830(13) Uani 1 1 d . . . . .
C26 C 0.7138(6) 0.8803(5) 0.3456(2) 0.0783(19) Uani 1 1 d . . . . .
O27 O 0.7714(5) 0.8470(3) 0.31735(17) 0.0924(15) Uani 1 1 d . . . . .
C28 C 0.6674(6) 0.8254(4) 0.3820(2) 0.0778(18) Uani 1 1 d . . . . .
C29 C 0.7003(6) 0.7420(5) 0.3883(2) 0.0803(19) Uani 1 1 d . . . . .
H29 H 0.7557 0.7190 0.3706 0.096 Uiso 1 1 calc R . . . .
C30 C 0.6540(7) 0.6916(4) 0.4198(2) 0.085(2) Uani 1 1 d . . . . .
H30 H 0.6785 0.6344 0.4241 0.102 Uiso 1 1 calc R . . . .
C31 C 0.5717(7) 0.7233(4) 0.4457(2) 0.090(2) Uani 1 1 d . . . . .
C32 C 0.5403(8) 0.8067(5) 0.4398(3) 0.107(3) Uani 1 1 d . . . . .
H32 H 0.4842 0.8294 0.4573 0.129 Uiso 1 1 calc R . . . .
C33 C 0.5885(7) 0.8579(5) 0.4093(3) 0.093(2) Uani 1 1 d . . . . .
H33 H 0.5678 0.9164 0.4067 0.111 Uiso 1 1 calc R . . . .
C34 C 0.5193(10) 0.6664(5) 0.4802(3) 0.120(4) Uani 1 1 d . . . . .
H34A H 0.5732 0.6504 0.5032 0.144 Uiso 1 1 calc R . . . .
H34B H 0.4604 0.6980 0.4946 0.144 Uiso 1 1 calc R . . . .
N35 N 0.4763(6) 0.5883(4) 0.45883(19) 0.0892(19) Uani 1 1 d . . . . .
C36 C 0.3862(7) 0.6054(6) 0.4300(3) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.4015 0.6570 0.4121 0.117 Uiso 1 1 calc R . . . .
H36B H 0.3220 0.6175 0.4479 0.117 Uiso 1 1 calc R . . . .
C37 C 0.3629(6) 0.5308(6) 0.3999(2) 0.088(2) Uani 1 1 d . . . . .
C38 C 0.2611(7) 0.5036(8) 0.3895(3) 0.112(3) Uani 1 1 d . . . . .
H38 H 0.2012 0.5322 0.4018 0.135 Uiso 1 1 calc R . . . .
C39 C 0.2440(8) 0.4333(9) 0.3607(4) 0.128(4) Uani 1 1 d . . . . .
H39 H 0.1726 0.4143 0.3549 0.154 Uiso 1 1 calc R . . . .
C40 C 0.3247(7) 0.3938(7) 0.3419(3) 0.107(3) Uani 1 1 d . . . . .
C41 C 0.4262(8) 0.4200(8) 0.3524(3) 0.137(4) Uani 1 1 d . . . . .
H41 H 0.4856 0.3918 0.3394 0.165 Uiso 1 1 calc R . . . .
C42 C 0.4450(7) 0.4860(7) 0.3814(4) 0.136(4) Uani 1 1 d . . . . .
H42 H 0.5171 0.5010 0.3888 0.163 Uiso 1 1 calc R . . . .
C43 C 0.3185(7) 0.3072(7) 0.3095(3) 0.097(3) Uani 1 1 d . . . . .
O44 O 0.3939(8) 0.2760(6) 0.2958(3) 0.162(3) Uani 1 1 d . . . . .
O45 O 0.2194(7) 0.2938(5) 0.3021(3) 0.146(3) Uani 1 1 d . . . . .
C46 C 0.4513(7) 0.5232(4) 0.4927(2) 0.087(2) Uani 1 1 d . . . . .
H46A H 0.4186 0.5518 0.5184 0.104 Uiso 1 1 calc R . . . .
H46B H 0.3984 0.4818 0.4805 0.104 Uiso 1 1 calc R . . . .
O47 O 0.9122(5) 1.0265(5) 0.3157(2) 0.128(2) Uani 1 1 d . . . . .
S48 S 0.9984(5) 0.9305(4) 0.3157(3) 0.136(2) Uani 0.5 1 d . . P A 2
C49 C 1.0432(13) 0.9393(10) 0.2703(5) 0.189(6) Uani 1 1 d . . . . .
H49A H 1.1177 0.9190 0.2694 0.283 Uiso 0.5 1 calc R . P A 1
H49B H 0.9944 0.8900 0.2704 0.283 Uiso 0.5 1 calc R . P A 1
H49C H 1.0279 0.9749 0.2443 0.283 Uiso 0.5 1 calc R . P A 1
H49D H 0.9893 0.9208 0.2485 0.283 Uiso 0.5 1 calc R . P A 2
H49E H 1.0621 0.9994 0.2649 0.283 Uiso 0.5 1 calc R . P A 2
H49F H 1.1077 0.9035 0.2679 0.283 Uiso 0.5 1 calc R . P A 2
C50 C 1.1086(19) 0.9671(18) 0.3476(8) 0.161(11) Uani 0.5 1 d . . P A 2
H50A H 1.1221 1.0277 0.3410 0.242 Uiso 0.5 1 calc GR . P A 2
H50B H 1.1725 0.9332 0.3406 0.242 Uiso 0.5 1 calc GR . P A 2
H50C H 1.0926 0.9609 0.3790 0.242 Uiso 0.5 1 calc GR . P A 2
S51 S 1.0232(3) 1.0052(3) 0.32211(17) 0.0977(13) Uani 0.5 1 d . . P A 1
C52 C 1.012(2) 0.9319(18) 0.3658(9) 0.162(10) Uani 0.5 1 d . . P A 1
H52A H 0.9649 0.9557 0.3883 0.243 Uiso 0.5 1 calc GR . P A 1
H52B H 1.0835 0.9211 0.3788 0.243 Uiso 0.5 1 calc GR . P A 1
H52C H 0.9818 0.8779 0.3547 0.243 Uiso 0.5 1 calc GR . P A 1
O53 O 0.7221(7) 1.1223(4) 0.2929(2) 0.123(2) Uani 1 1 d . U . . .
S54 S 0.7101(6) 1.1842(5) 0.2596(3) 0.109(2) Uani 0.3333 1 d D . P B 1
S55 S 0.6335(13) 1.1507(12) 0.2902(4) 0.085(5) Uani 0.3333 1 d D . P B 2
S56 S 0.6010(13) 1.1541(10) 0.2916(5) 0.079(4) Uani 0.3333 1 d D . P B 3
C57 C 0.5912(7) 1.1873(8) 0.2357(4) 0.159(5) Uani 1 1 d D . . . .
H57G H 0.5186 1.2093 0.2296 0.239 Uiso 0.3333 1 calc R . P B 3
H57H H 0.6440 1.2326 0.2303 0.239 Uiso 0.3333 1 calc R . P B 3
H57I H 0.6054 1.1383 0.2164 0.239 Uiso 0.3333 1 calc R . P B 3
H57A H 0.5901 1.2321 0.2131 0.239 Uiso 0.3333 1 calc R . P B 1
H57B H 0.5755 1.1316 0.2221 0.239 Uiso 0.3333 1 calc R . P B 1
H57C H 0.5367 1.2000 0.2578 0.239 Uiso 0.3333 1 calc R . P B 1
H57D H 0.5175 1.2094 0.2370 0.239 Uiso 0.3333 1 calc R . P B 2
H57E H 0.6394 1.2329 0.2259 0.239 Uiso 0.3333 1 calc R . P B 2
H57F H 0.5938 1.1392 0.2149 0.239 Uiso 0.3333 1 calc R . P B 2
C58 C 0.613(3) 1.241(2) 0.3278(12) 0.142(12) Uani 0.3333 1 d D U P B 3
H58A H 0.5427 1.2688 0.3308 0.213 Uiso 0.3333 1 calc R . P B 3
H58B H 0.6380 1.2205 0.3567 0.213 Uiso 0.3333 1 calc R . P B 3
H58C H 0.6647 1.2823 0.3162 0.213 Uiso 0.3333 1 calc R . P B 3
C59 C 0.663(4) 1.2570(18) 0.3010(15) 0.133(16) Uani 0.3333 1 d D U P B 2
H59A H 0.5971 1.2909 0.3000 0.199 Uiso 0.3333 1 calc R . P B 2
H59B H 0.6970 1.2618 0.3303 0.199 Uiso 0.3333 1 calc R . P B 2
H59C H 0.7131 1.2785 0.2787 0.199 Uiso 0.3333 1 calc R . P B 2
C60 C 0.673(3) 1.2812(15) 0.2847(11) 0.101(10) Uani 0.3333 1 d D U P B 1
H60A H 0.6644 1.3257 0.2621 0.151 Uiso 0.3333 1 calc R . P B 1
H60B H 0.6053 1.2734 0.3002 0.151 Uiso 0.3333 1 calc R . P B 1
H60C H 0.7295 1.2986 0.3058 0.151 Uiso 0.3333 1 calc R . P B 1
O61 O 0.8940(5) 0.8466(5) -0.2536(3) 0.131(2) Uani 1 1 d . . . . .
S62 S 0.9649(4) 0.7734(3) -0.2319(2) 0.0983(13) Uani 0.5 1 d D U P C 2
S63 S 1.0161(6) 0.8351(5) -0.2503(3) 0.166(3) Uani 0.5 1 d D U P C 1
C64 C 1.0500(14) 0.7455(12) -0.2746(7) 0.349(18) Uani 1 1 d D . . . .
H64D H 1.0986 0.6997 -0.2647 0.523 Uiso 0.5 1 calc R . P C 2
H64E H 1.0071 0.7254 -0.3000 0.523 Uiso 0.5 1 calc R . P C 2
H64F H 1.0922 0.7957 -0.2833 0.523 Uiso 0.5 1 calc R . P C 2
H64A H 1.1282 0.7381 -0.2726 0.523 Uiso 0.5 1 calc R . P C 1
H64B H 1.0146 0.6972 -0.2601 0.523 Uiso 0.5 1 calc R . P C 1
H64C H 1.0275 0.7476 -0.3057 0.523 Uiso 0.5 1 calc R . P C 1
C65 C 1.044(3) 0.8522(15) -0.2016(8) 0.212(17) Uani 0.5 1 d D U P C 2
H65A H 1.1192 0.8496 -0.2113 0.318 Uiso 0.5 1 calc GR . P C 2
H65B H 1.0416 0.8397 -0.1700 0.318 Uiso 0.5 1 calc GR . P C 2
H65C H 1.0154 0.9097 -0.2073 0.318 Uiso 0.5 1 calc GR . P C 2
C66 C 0.9750(12) 0.8072(12) -0.1993(6) 0.108(5) Uani 0.5 1 d D U P C 1
H66A H 0.9474 0.7483 -0.1999 0.162 Uiso 0.5 1 calc GR . P C 1
H66B H 0.9179 0.8464 -0.1900 0.162 Uiso 0.5 1 calc GR . P C 1
H66C H 1.0358 0.8109 -0.1785 0.162 Uiso 0.5 1 calc GR . P C 1
O67 O 0.6976(6) 0.9065(5) -0.3034(3) 0.153(3) Uani 1 1 d . . . . .
S68 S 0.7004(3) 0.9907(3) -0.30752(14) 0.0910(11) Uani 0.5 1 d D . P D 2
S69 S 0.6046(3) 0.9564(3) -0.28837(14) 0.0882(11) Uani 0.5 1 d D . P D 1
C70 C 0.5893(10) 1.0306(9) -0.3367(4) 0.185(6) Uani 1 1 d D . . . .
H70A H 0.5288 1.0695 -0.3319 0.278 Uiso 0.5 1 calc R . P D 1
H70B H 0.6554 1.0640 -0.3400 0.278 Uiso 0.5 1 calc R . P D 1
H70C H 0.5758 0.9969 -0.3635 0.278 Uiso 0.5 1 calc R . P D 1
H70D H 0.5949 1.0931 -0.3389 0.278 Uiso 0.5 1 calc R . P D 2
H70E H 0.5873 1.0056 -0.3663 0.278 Uiso 0.5 1 calc R . P D 2
H70F H 0.5234 1.0154 -0.3212 0.278 Uiso 0.5 1 calc R . P D 2
C71 C 0.6435(9) 1.0330(7) -0.2551(3) 0.143(4) Uani 1 1 d D . . . .
H71A H 0.5807 1.0656 -0.2454 0.214 Uiso 0.5 1 calc R . P D 1
H71B H 0.6804 1.0081 -0.2294 0.214 Uiso 0.5 1 calc R . P D 1
H71C H 0.6927 1.0714 -0.2705 0.214 Uiso 0.5 1 calc R . P D 1
H71D H 0.6432 1.0959 -0.2559 0.214 Uiso 0.5 1 calc R . P D 2
H71E H 0.5698 1.0120 -0.2519 0.214 Uiso 0.5 1 calc R . P D 2
H71F H 0.6877 1.0134 -0.2301 0.214 Uiso 0.5 1 calc R . P D 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 0.2920 1.4260 '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
O3 Zn1 C4 30.0(2) . .
O3 Zn1 O5 58.8(2) . .
O3 Zn1 C26 120.5(3) . .
C4 Zn1 C26 109.2(3) . .
O5 Zn1 C4 28.8(2) . .
O5 Zn1 C26 93.8(2) . .
O25 Zn1 O3 144.4(2) . .
O25 Zn1 C4 121.3(2) . .
O25 Zn1 O5 95.8(2) . .
O25 Zn1 C26 29.6(2) . .
O25 Zn1 O47 103.3(2) . .
O25 Zn1 O53 99.5(3) . .
O47 Zn1 O3 101.2(2) . .
O47 Zn1 C4 131.2(3) . .
O47 Zn1 O5 159.9(2) . .
O47 Zn1 C26 99.6(3) . .
O53 Zn1 O3 104.9(3) . .
O53 Zn1 C4 98.5(3) . .
O53 Zn1 O5 90.8(3) . .
O53 Zn1 C26 129.1(3) . .
O53 Zn1 O47 92.3(3) . .
O22 Zn2 C43 117.5(3) . 3_665
O22 Zn2 O44 94.5(3) . 3_665
O22 Zn2 O45 137.7(3) . 3_665
O22 Zn2 O61 104.9(3) . .
O22 Zn2 O67 100.9(3) . .
O44 Zn2 C43 27.7(3) 3_665 3_665
O45 Zn2 C43 32.0(3) 3_665 3_665
O45 Zn2 O44 59.6(3) 3_665 3_665
O61 Zn2 C43 129.0(3) . 3_665
O61 Zn2 O44 156.8(3) . 3_665
O61 Zn2 O45 97.2(3) . 3_665
O61 Zn2 O67 99.2(3) . .
O67 Zn2 C43 99.1(4) . 3_665
O67 Zn2 O44 89.4(4) . 3_665
O67 Zn2 O45 110.7(3) . 3_665
C4 O3 Zn1 97.7(5) . .
O3 C4 Zn1 52.2(4) . .
O3 C4 C6 117.7(7) . .
O5 C4 Zn1 68.1(4) . .
O5 C4 O3 120.3(7) . .
O5 C4 C6 122.0(7) . .
C6 C4 Zn1 169.9(6) . .
C4 O5 Zn1 83.1(4) . .
C7 C6 C4 122.8(7) . .
C7 C6 C11 117.3(8) . .
C11 C6 C4 119.9(7) . .
C6 C7 H7 118.4 . .
C6 C7 C8 123.1(8) . .
C8 C7 H7 118.4 . .
C7 C8 H8 119.4 . .
C7 C8 C9 121.2(7) . .
C9 C8 H8 119.4 . .
C8 C9 C12 125.7(8) . .
C10 C9 C8 116.1(8) . .
C10 C9 C12 118.1(9) . .
C9 C10 H10 120.0 . .
C11 C10 C9 120.0(8) . .
C11 C10 H10 120.0 . .
C6 C11 C10 122.0(8) . .
C6 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C9 C12 H12A 109.1 . .
C9 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
N13 C12 C9 112.3(11) . .
N13 C12 H12A 109.1 . .
N13 C12 H12B 109.1 . .
C14 N13 C12 114.1(12) . .
C24 N13 C12 109.0(8) . .
C24 N13 C14 116.0(9) . .
N13 C14 H14A 108.1 . .
N13 C14 H14B 108.1 . .
N13 C14 C15 116.9(8) . .
H14A C14 H14B 107.3 . .
C15 C14 H14A 108.1 . .
C15 C14 H14B 108.1 . .
C16 C15 C14 121.8(13) . .
C20 C15 C14 119.5(15) . .
C20 C15 C16 118.7(11) . .
C15 C16 H16 118.8 . .
C15 C16 C17 122.5(13) . .
C17 C16 H16 118.8 . .
C16 C17 H17 121.2 . .
C18 C17 C16 117.6(13) . .
C18 C17 H17 121.2 . .
C17 C18 C21 117.0(13) . .
C19 C18 C17 120.1(10) . .
C19 C18 C21 122.9(11) . .
C18 C19 H19 118.4 . .
C18 C19 C20 123.2(11) . .
C20 C19 H19 118.4 . .
C15 C20 C19 117.9(13) . .
C15 C20 H20 121.1 . .
C19 C20 H20 121.1 . .
O22 C21 C18 114.0(12) . .
O23 C21 C18 122.8(12) . .
O23 C21 O22 123.2(10) . .
C21 O22 Zn2 111.5(7) . .
N13 C24 C24 111.8(10) . 3_675
N13 C24 H24A 109.3 . .
N13 C24 H24B 109.3 . .
C24 C24 H24A 109.3 3_675 .
C24 C24 H24B 109.3 3_675 .
H24A C24 H24B 107.9 . .
C26 O25 Zn1 100.7(4) . .
O25 C26 Zn1 49.7(3) . .
O25 C26 C28 117.0(7) . .
O27 C26 Zn1 73.5(4) . .
O27 C26 O25 123.2(6) . .
O27 C26 C28 119.9(7) . .
C28 C26 Zn1 166.6(6) . .
C29 C28 C26 121.2(7) . .
C29 C28 C33 118.2(7) . .
C33 C28 C26 120.5(6) . .
C28 C29 H29 119.6 . .
C30 C29 C28 120.8(7) . .
C30 C29 H29 119.6 . .
C29 C30 H30 119.7 . .
C29 C30 C31 120.7(7) . .
C31 C30 H30 119.7 . .
C30 C31 C34 120.4(7) . .
C32 C31 C30 118.5(7) . .
C32 C31 C34 121.2(8) . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.0(8) . .
C33 C32 H32 119.5 . .
C28 C33 H33 119.6 . .
C32 C33 C28 120.8(7) . .
C32 C33 H33 119.6 . .
C31 C34 H34A 109.8 . .
C31 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
N35 C34 C31 109.4(6) . .
N35 C34 H34A 109.8 . .
N35 C34 H34B 109.8 . .
C34 N35 C46 109.7(6) . .
C36 N35 C34 112.9(7) . .
C36 N35 C46 112.3(7) . .
N35 C36 H36A 109.3 . .
N35 C36 H36B 109.3 . .
N35 C36 C37 111.6(6) . .
H36A C36 H36B 108.0 . .
C37 C36 H36A 109.3 . .
C37 C36 H36B 109.3 . .
C38 C37 C36 123.3(8) . .
C42 C37 C36 120.4(8) . .
C42 C37 C38 116.3(9) . .
C37 C38 H38 119.6 . .
C37 C38 C39 120.8(8) . .
C39 C38 H38 119.6 . .
C38 C39 H39 119.3 . .
C40 C39 C38 121.4(9) . .
C40 C39 H39 119.3 . .
C39 C40 C41 118.0(10) . .
C39 C40 C43 127.2(9) . .
C41 C40 C43 114.6(9) . .
C40 C41 H41 119.2 . .
C40 C41 C42 121.6(9) . .
C42 C41 H41 119.2 . .
C37 C42 C41 121.8(8) . .
C37 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C40 C43 Zn2 163.2(7) . 3_665
O44 C43 Zn2 74.9(7) . 3_665
O44 C43 C40 121.8(8) . .
O44 C43 O45 131.9(11) . .
O45 C43 Zn2 57.3(5) . 3_665
O45 C43 C40 105.9(9) . .
C43 O44 Zn2 77.4(6) . 3_665
C43 O45 Zn2 90.7(7) . 3_665
N35 C46 H46A 109.4 . .
N35 C46 H46B 109.4 . .
C46 C46 N35 111.4(8) 3_666 .
C46 C46 H46A 109.4 3_666 .
C46 C46 H46B 109.4 3_666 .
H46A C46 H46B 108.0 . .
S48 O47 Zn1 111.1(4) . .
S51 O47 Zn1 151.4(6) . .
C49 S48 O47 98.7(6) . .
C49 S48 C50 100.2(11) . .
C50 S48 O47 100.7(11) . .
S48 C49 H49D 109.5 . .
S48 C49 H49E 109.5 . .
S48 C49 H49F 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
H49D C49 H49E 109.5 . .
H49D C49 H49F 109.5 . .
H49E C49 H49F 109.5 . .
S51 C49 H49A 109.5 . .
S51 C49 H49B 109.5 . .
S51 C49 H49C 109.5 . .
S48 C50 H50A 109.5 . .
S48 C50 H50B 109.5 . .
S48 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O47 S51 C49 98.7(6) . .
O47 S51 C52 99.5(9) . .
C52 S51 C49 106.6(11) . .
S51 C52 H52A 109.5 . .
S51 C52 H52B 109.5 . .
S51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
S54 O53 Zn1 133.2(6) . .
S55 O53 Zn1 127.3(10) . .
S56 O53 Zn1 123.8(7) . .
O53 S54 C57 115.0(6) . .
O53 S54 C60 107.8(13) . .
C57 S54 C60 85.8(14) . .
O53 S55 C57 115.9(11) . .
O53 S55 C59 98(2) . .
C59 S55 C57 86.0(17) . .
O53 S56 C57 99.7(9) . .
O53 S56 C58 98.9(15) . .
C58 S56 C57 112.2(16) . .
S54 C57 H57A 109.5 . .
S54 C57 H57B 109.5 . .
S54 C57 H57C 109.5 . .
S55 C57 H57D 109.5 . .
S55 C57 H57E 109.5 . .
S55 C57 H57F 109.5 . .
S56 C57 H57G 109.5 . .
S56 C57 H57H 109.5 . .
S56 C57 H57I 109.5 . .
H57G C57 H57H 109.5 . .
H57G C57 H57I 109.5 . .
H57H C57 H57I 109.5 . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
H57D C57 H57E 109.5 . .
H57D C57 H57F 109.5 . .
H57E C57 H57F 109.5 . .
S56 C58 H58A 109.5 . .
S56 C58 H58B 109.5 . .
S56 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S55 C59 H59A 109.5 . .
S55 C59 H59B 109.5 . .
S55 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S54 C60 H60A 109.5 . .
S54 C60 H60B 109.5 . .
S54 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
S62 O61 Zn2 112.6(4) . .
S63 O61 Zn2 155.2(6) . .
O61 S62 C64 102.3(9) . .
O61 S62 C65 91.1(10) . .
C64 S62 C65 102.3(14) . .
O61 S63 C64 109.4(8) . .
O61 S63 C66 77.0(7) . .
C64 S63 C66 106.0(11) . .
S62 C64 H64D 109.5 . .
S62 C64 H64E 109.5 . .
S62 C64 H64F 109.5 . .
S63 C64 H64A 109.5 . .
S63 C64 H64B 109.5 . .
S63 C64 H64C 109.5 . .
H64D C64 H64E 109.5 . .
H64D C64 H64F 109.5 . .
H64E C64 H64F 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
S62 C65 H65A 109.5 . .
S62 C65 H65B 109.5 . .
S62 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
S63 C66 H66A 109.5 . .
S63 C66 H66B 109.5 . .
S63 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
S68 O67 Zn2 143.3(7) . .
S69 O67 Zn2 116.9(4) . .
O67 S68 C70 112.3(7) . .
O67 S68 C71 105.0(5) . .
C70 S68 C71 89.9(6) . .
O67 S69 C70 98.9(5) . .
O67 S69 C71 110.6(6) . .
C71 S69 C70 93.4(6) . .
S68 C70 H70D 109.5 . .
S68 C70 H70E 109.5 . .
S68 C70 H70F 109.5 . .
S69 C70 H70A 109.5 . .
S69 C70 H70B 109.5 . .
S69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
H70D C70 H70E 109.5 . .
H70D C70 H70F 109.5 . .
H70E C70 H70F 109.5 . .
S68 C71 H71D 109.5 . .
S68 C71 H71E 109.5 . .
S68 C71 H71F 109.5 . .
S69 C71 H71A 109.5 . .
S69 C71 H71B 109.5 . .
S69 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
H71D C71 H71E 109.5 . .
H71D C71 H71F 109.5 . .
H71E C71 H71F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.015(6) .
Zn1 C4 2.526(7) .
Zn1 O5 2.361(5) .
Zn1 O25 1.973(5) .
Zn1 C26 2.544(7) .
Zn1 O47 1.998(6) .
Zn1 O53 1.986(7) .
Zn2 O22 1.934(6) .
Zn2 C43 2.393(9) 3_665
Zn2 O44 2.368(8) 3_665
Zn2 O45 2.015(9) 3_665
Zn2 O61 1.958(7) .
Zn2 O67 1.984(7) .
O3 C4 1.276(8) .
C4 O5 1.226(9) .
C4 C6 1.479(11) .
C6 C7 1.322(11) .
C6 C11 1.378(10) .
C7 H7 0.9500 .
C7 C8 1.360(12) .
C8 H8 0.9500 .
C8 C9 1.399(12) .
C9 C10 1.393(12) .
C9 C12 1.539(13) .
C10 H10 0.9500 .
C10 C11 1.380(12) .
C11 H11 0.9500 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 N13 1.445(17) .
N13 C14 1.443(12) .
N13 C24 1.441(15) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.508(15) .
C15 C16 1.390(17) .
C15 C20 1.368(16) .
C16 H16 0.9500 .
C16 C17 1.416(15) .
C17 H17 0.9500 .
C17 C18 1.367(15) .
C18 C19 1.344(15) .
C18 C21 1.524(14) .
C19 H19 0.9500 .
C19 C20 1.419(13) .
C20 H20 0.9500 .
C21 O22 1.274(13) .
C21 O23 1.210(13) .
C24 C24 1.48(2) 3_675
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O25 C26 1.279(9) .
C26 O27 1.239(9) .
C26 C28 1.518(10) .
C28 C29 1.375(10) .
C28 C33 1.389(10) .
C29 H29 0.9500 .
C29 C30 1.371(10) .
C30 H30 0.9500 .
C30 C31 1.390(11) .
C31 C32 1.367(10) .
C31 C34 1.527(10) .
C32 H32 0.9500 .
C32 C33 1.368(10) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 N35 1.476(10) .
N35 C36 1.435(11) .
N35 C46 1.481(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.505(12) .
C37 C38 1.366(12) .
C37 C42 1.364(11) .
C38 H38 0.9500 .
C38 C39 1.415(14) .
C39 H39 0.9500 .
C39 C40 1.316(14) .
C40 C41 1.360(12) .
C40 C43 1.671(14) .
C41 H41 0.9500 .
C41 C42 1.371(12) .
C42 H42 0.9500 .
C43 Zn2 2.394(9) 3_665
C43 O44 1.141(12) .
C43 O45 1.267(10) .
O44 Zn2 2.368(8) 3_665
O45 Zn2 2.015(9) 3_665
C46 C46 1.473(16) 3_666
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O47 S48 1.839(10) .
O47 S51 1.431(7) .
S48 C49 1.500(17) .
S48 C50 1.76(2) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49 H49D 0.9800 .
C49 H49E 0.9800 .
C49 H49F 0.9800 .
C49 S51 1.896(14) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
S51 C52 1.76(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O53 S54 1.404(9) .
O53 S55 1.189(18) .
O53 S56 1.585(16) .
S54 C57 1.638(10) .
S54 C60 1.757(18) .
S55 C57 1.817(14) .
S55 C59 1.728(19) .
S56 C57 1.773(15) .
S56 C58 1.749(18) .
C57 H57G 0.9800 .
C57 H57H 0.9800 .
C57 H57I 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C57 H57D 0.9800 .
C57 H57E 0.9800 .
C57 H57F 0.9800 .
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 .
O61 S62 1.579(8) .
O61 S63 1.532(9) .
S62 C64 1.741(16) .
S62 C65 1.817(16) .
S63 C64 1.637(13) .
S63 C66 1.695(16) .
C64 H64D 0.9800 .
C64 H64E 0.9800 .
C64 H64F 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O67 S68 1.319(8) .
O67 S69 1.472(7) .
S68 C70 1.744(10) .
S68 C71 1.871(10) .
S69 C70 1.874(12) .
S69 C71 1.632(10) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C70 H70D 0.9800 .
C70 H70E 0.9800 .
C70 H70F 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C71 H71D 0.9800 .
C71 H71E 0.9800 .
C71 H71F 0.9800 .
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_4
Zn1 O3 C4 O5 -1.1(9) .
Zn1 O3 C4 C6 -179.6(6) .
Zn1 C4 C6 C7 -5(4) .
Zn1 C4 C6 C11 175(3) .
Zn1 O25 C26 O27 -0.3(8) .
Zn1 O25 C26 C28 -178.8(5) .
Zn1 C26 C28 C29 -175.5(18) .
Zn1 C26 C28 C33 6(3) .
Zn1 O47 S48 C49 89.6(7) .
Zn1 O47 S48 C50 -168.2(9) .
Zn1 O47 S51 C49 30.7(12) .
Zn1 O47 S51 C52 -77.9(14) .
Zn1 O53 S54 C57 88.0(10) .
Zn1 O53 S54 C60 -178.4(15) .
Zn1 O53 S55 C57 -98.6(13) .
Zn1 O53 S55 C59 171.7(16) .
Zn1 O53 S56 C57 -104.0(8) .
Zn1 O53 S56 C58 141.5(15) .
Zn2 O61 S62 C64 108.8(7) .
Zn2 O61 S62 C65 -148.4(12) .
Zn2 O61 S63 C64 12.7(19) .
Zn2 O61 S63 C66 -90.0(15) .
Zn2 O67 S68 C70 -152.6(8) .
Zn2 O67 S68 C71 -56.3(9) .
Zn2 O67 S69 C70 -176.3(7) .
Zn2 O67 S69 C71 86.7(7) .
O3 C4 O5 Zn1 1.0(8) .
O3 C4 C6 C7 -2.9(13) .
O3 C4 C6 C11 177.0(9) .
C4 C6 C7 C8 175.0(9) .
C4 C6 C11 C10 -174.6(11) .
O5 C4 C6 C7 178.7(9) .
O5 C4 C6 C11 -1.4(13) .
C6 C4 O5 Zn1 179.3(8) .
C6 C7 C8 C9 1.5(17) .
C7 C6 C11 C10 5.3(17) .
C7 C8 C9 C10 1.5(17) .
C7 C8 C9 C12 -175.6(12) .
C8 C9 C10 C11 -1.0(19) .
C8 C9 C12 N13 -136.4(12) .
C9 C10 C11 C6 -2(2) .
C9 C12 N13 C14 -155.2(8) .
C9 C12 N13 C24 73.4(10) .
C10 C9 C12 N13 46.6(16) .
C11 C6 C7 C8 -4.9(16) .
C12 C9 C10 C11 176.3(13) .
C12 N13 C14 C15 -70.7(15) .
C12 N13 C24 C24 -157.2(10) 3_675
N13 C14 C15 C16 79.7(16) .
N13 C14 C15 C20 -99.4(14) .
C14 N13 C24 C24 72.5(13) 3_675
C14 C15 C16 C17 179.2(8) .
C14 C15 C20 C19 179.1(8) .
C15 C16 C17 C18 1.6(15) .
C16 C15 C20 C19 -0.1(15) .
C16 C17 C18 C19 0.2(14) .
C16 C17 C18 C21 179.4(8) .
C17 C18 C19 C20 -2.0(15) .
C17 C18 C21 O22 -168.7(8) .
C17 C18 C21 O23 12.8(14) .
C18 C19 C20 C15 2.0(14) .
C18 C21 O22 Zn2 -179.2(6) .
C19 C18 C21 O22 10.5(13) .
C19 C18 C21 O23 -168.1(10) .
C20 C15 C16 C17 -1.6(16) .
C21 C18 C19 C20 178.8(8) .
O23 C21 O22 Zn2 -0.7(13) .
C24 N13 C14 C15 57.2(17) .
O25 C26 C28 C29 -171.7(7) .
O25 C26 C28 C33 9.7(10) .
C26 C28 C29 C30 -176.7(7) .
C26 C28 C33 C32 174.7(8) .
O27 C26 C28 C29 9.7(11) .
O27 C26 C28 C33 -168.9(7) .
C28 C29 C30 C31 1.0(12) .
C29 C28 C33 C32 -3.8(12) .
C29 C30 C31 C32 -2.0(13) .
C29 C30 C31 C34 179.1(8) .
C30 C31 C32 C33 0.1(14) .
C30 C31 C34 N35 -56.9(12) .
C31 C32 C33 C28 2.9(15) .
C31 C34 N35 C36 -68.5(10) .
C31 C34 N35 C46 165.4(7) .
C32 C31 C34 N35 124.2(9) .
C33 C28 C29 C30 1.9(11) .
C34 C31 C32 C33 179.0(9) .
C34 N35 C36 C37 164.8(6) .
C34 N35 C46 C46 -80.7(10) 3_666
N35 C36 C37 C38 139.6(8) .
N35 C36 C37 C42 -40.1(11) .
C36 N35 C46 C46 152.8(8) 3_666
C36 C37 C38 C39 179.6(8) .
C36 C37 C42 C41 -177.4(10) .
C37 C38 C39 C40 -2.2(15) .
C38 C37 C42 C41 2.9(17) .
C38 C39 C40 C41 2.8(16) .
C38 C39 C40 C43 176.4(8) .
C39 C40 C41 C42 -0.6(18) .
C39 C40 C43 Zn2 6(3) 3_665
C39 C40 C43 O44 -177.6(11) .
C39 C40 C43 O45 8.2(12) .
C40 C41 C42 C37 -2(2) .
C40 C43 O44 Zn2 -178.9(8) 3_665
C40 C43 O45 Zn2 -179.3(5) 3_665
C41 C40 C43 Zn2 179.9(19) 3_665
C41 C40 C43 O44 -3.8(14) .
C41 C40 C43 O45 -178.0(9) .
C42 C37 C38 C39 -0.7(14) .
C43 C40 C41 C42 -175.0(11) .
O44 C43 O45 Zn2 7.3(13) 3_665
O45 C43 O44 Zn2 -6.4(12) 3_665
C46 N35 C36 C37 -70.5(7) .
