#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:20:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179372 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/69/4326922.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_4326922
loop_
_publ_author_name
'Daniel L. Reger'
'Agota Debreczeni'
'Mark D. Smith'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
 Zinc Paddlewheel Dimers Containing a Strong π...π Stacking
 Supramolecular Synthon: Designed Single-Crystal to Single-Crystal Phase
 Changes and Gas/Solid Guest Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11754
_journal_page_last               11764
_journal_paper_doi               10.1021/ic201830h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C80 H52 N4 O18 S2 Zn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H56 Cl4 N4 O18 S2 Zn2'
_chemical_formula_weight         1721.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8397(16)
_cell_length_b                   13.9012(14)
_cell_length_c                   16.8551(16)
_cell_measurement_reflns_used    8187
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.386
_cell_measurement_theta_min      2.208
_cell_volume                     3614.8(6)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50473
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0547P)²+1.6362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                7174
_reflns_number_total             7425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201830h_si_001_4.cif
_cod_data_source_block           110K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4326922
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.974256(18) 0.397763(17) 0.980471(18) 0.01532(7) Uani 1 1 d .
C1 C 0.89925(18) 0.60944(17) 0.44648(18) 0.0205(5) Uani 1 1 d .
C2 C 0.87303(19) 0.61247(18) 0.35226(18) 0.0197(5) Uani 1 1 d .
C3 C 0.78402(17) 0.61385(17) 0.29586(16) 0.0171(5) Uani 1 1 d .
C4 C 0.71846(19) 0.61207(16) 0.32820(17) 0.0183(5) Uani 1 1 d .
C5 C 0.74186(18) 0.60712(18) 0.42245(17) 0.0204(6) Uani 1 1 d .
C6 C 0.9359(2) 0.61285(18) 0.31967(19) 0.0226(6) Uani 1 1 d .
H6 H 0.9953 0.6107 0.3582 0.027 Uiso 1 1 calc R
C7 C 0.9130(2) 0.61645(19) 0.22960(19) 0.0246(6) Uani 1 1 d .
H7 H 0.9568 0.6172 0.2075 0.030 Uiso 1 1 calc R
C8 C 0.8277(2) 0.61884(19) 0.17437(18) 0.0233(6) Uani 1 1 d .
H8 H 0.8128 0.6219 0.1138 0.028 Uiso 1 1 calc R
C9 C 0.76002(19) 0.61689(16) 0.20531(18) 0.0199(5) Uani 1 1 d .
C10 C 0.6714(2) 0.6194(2) 0.14937(18) 0.0228(6) Uani 1 1 d .
H10 H 0.6547 0.6213 0.0884 0.027 Uiso 1 1 calc R
C11 C 0.6091(2) 0.6191(2) 0.18278(19) 0.0248(6) Uani 1 1 d .
H11 H 0.5496 0.6219 0.1446 0.030 Uiso 1 1 calc R
C12 C 0.63216(19) 0.6149(2) 0.27222(19) 0.0232(6) Uani 1 1 d .
H12 H 0.5884 0.6139 0.2944 0.028 Uiso 1 1 calc R
C13 C 0.85694(19) 0.59485(18) 0.56770(17) 0.0213(5) Uani 1 1 d .
C14 C 0.83929(18) 0.50924(19) 0.59878(17) 0.0240(5) Uani 1 1 d .
H14 H 0.8060 0.4609 0.5598 0.029 Uiso 1 1 calc R
C15 C 0.87067(18) 0.49440(19) 0.68780(16) 0.0236(5) Uani 1 1 d .
H15 H 0.8595 0.4353 0.7098 0.028 Uiso 1 1 calc R
C16 C 0.91821(17) 0.56573(19) 0.74451(16) 0.0201(5) Uani 1 1 d .
C17 C 0.93183(18) 0.65356(19) 0.71177(17) 0.0227(5) Uani 1 1 d .
H17 H 0.9616 0.7038 0.7504 0.027 Uiso 1 1 calc R
C18 C 0.90218(18) 0.66764(19) 0.62352(17) 0.0233(6) Uani 1 1 d .
H18 H 0.9127 0.7268 0.6013 0.028 Uiso 1 1 calc R
C19 C 0.95715(17) 0.54685(19) 0.84038(16) 0.0207(5) Uani 1 1 d .
C20 C 0.43109(17) 0.63420(19) 0.75042(17) 0.0205(5) Uani 1 1 d .
C21 C 0.33566(18) 0.63682(17) 0.72113(17) 0.0196(5) Uani 1 1 d .
C22 C 0.29722(17) 0.63777(18) 0.78177(17) 0.0178(5) Uani 1 1 d .
C23 C 0.35003(18) 0.63936(18) 0.87268(17) 0.0196(5) Uani 1 1 d .
C24 C 0.44555(18) 0.63787(19) 0.90397(17) 0.0212(5) Uani 1 1 d .
C25 C 0.28363(19) 0.6361(2) 0.63396(18) 0.0239(6) Uani 1 1 d .
H25 H 0.3090 0.6365 0.5927 0.029 Uiso 1 1 calc R
C26 C 0.19241(19) 0.6347(2) 0.60578(18) 0.0254(6) Uani 1 1 d .
H26 H 0.1571 0.6338 0.5455 0.030 Uiso 1 1 calc R
C27 C 0.15426(18) 0.6346(2) 0.66325(19) 0.0237(6) Uani 1 1 d .
H27 H 0.0929 0.6334 0.6429 0.028 Uiso 1 1 calc R
C28 C 0.20623(18) 0.63635(17) 0.75376(18) 0.0205(5) Uani 1 1 d .
C29 C 0.16958(19) 0.6365(2) 0.81641(19) 0.0256(6) Uani 1 1 d .
H29 H 0.1084 0.6347 0.7978 0.031 Uiso 1 1 calc R
C30 C 0.2207(2) 0.6393(2) 0.9024(2) 0.0264(6) Uani 1 1 d .
H30 H 0.1951 0.6407 0.9434 0.032 Uiso 1 1 calc R
C31 C 0.31226(19) 0.64026(19) 0.93117(18) 0.0242(6) Uani 1 1 d .
H31 H 0.3477 0.6415 0.9915 0.029 Uiso 1 1 calc R
C32 C 0.57247(18) 0.61871(19) 0.87040(18) 0.0212(5) Uani 1 1 d .
C33 C 0.60121(18) 0.52577(19) 0.87033(18) 0.0254(6) Uani 1 1 d .
H33 H 0.5606 0.4747 0.8490 0.030 Uiso 1 1 calc R
C34 C 0.68910(19) 0.50694(19) 0.90134(18) 0.0250(5) Uani 1 1 d .
H34 H 0.7086 0.4428 0.9016 0.030 Uiso 1 1 calc R
C35 C 0.74916(17) 0.58117(19) 0.93222(16) 0.0198(5) Uani 1 1 d .
C36 C 0.71987(18) 0.6753(2) 0.93100(18) 0.0251(6) Uani 1 1 d .
H36 H 0.7603 0.7265 0.9518 0.030 Uiso 1 1 calc R
C37 C 0.63141(19) 0.69412(19) 0.89925(19) 0.0266(6) Uani 1 1 d .
H37 H 0.6113 0.7583 0.8973 0.032 Uiso 1 1 calc R
C38 C 0.84489(17) 0.5578(2) 0.96788(15) 0.0211(5) Uani 1 1 d .
N1 N 0.83156(16) 0.60557(15) 0.47549(14) 0.0196(5) Uani 1 1 d .
N2 N 0.47988(14) 0.63471(16) 0.84040(14) 0.0209(5) Uani 1 1 d .
O1 O 0.97473(14) 0.60996(16) 0.49801(14) 0.0307(5) Uani 1 1 d .
O2 O 0.68859(14) 0.60443(15) 0.45446(14) 0.0306(5) Uani 1 1 d .
O3 O 0.95185(12) 0.46204(14) 0.86388(11) 0.0238(4) Uani 1 1 d .
O4 O 0.99123(14) 0.61682(14) 0.88989(12) 0.0272(4) Uani 1 1 d .
O5 O 0.46795(14) 0.63162(17) 0.70183(14) 0.0316(5) Uani 1 1 d .
O6 O 0.49361(14) 0.63769(19) 0.97986(12) 0.0331(5) Uani 1 1 d .
O7 O 0.86415(12) 0.47006(14) 0.96921(13) 0.0249(4) Uani 1 1 d .
O8 O 0.89777(13) 0.62595(14) 0.99343(14) 0.0287(4) Uani 1 1 d .
S1 S 0.88374(5) 0.24907(5) 0.83723(4) 0.02618(14) Uani 1 1 d .
C39 C 0.7750(2) 0.2925(3) 0.7969(2) 0.0428(8) Uani 1 1 d .
H39A H 0.7456 0.2661 0.8318 0.064 Uiso 1 1 calc R
H39B H 0.7443 0.2723 0.7365 0.064 Uiso 1 1 calc R
H39C H 0.7754 0.3629 0.8002 0.064 Uiso 1 1 calc R
C40 C 0.8618(2) 0.1240(2) 0.8348(2) 0.0365(7) Uani 1 1 d .
H40A H 0.9165 0.0884 0.8602 0.055 Uiso 1 1 calc R
H40B H 0.8299 0.1033 0.7747 0.055 Uiso 1 1 calc R
H40C H 0.8269 0.1111 0.8682 0.055 Uiso 1 1 calc R
O9 O 0.92105(12) 0.27211(12) 0.93456(11) 0.0246(4) Uani 1 1 d .
C41 C 0.4593(3) 0.6501(3) 0.4178(2) 0.0478(9) Uani 1 1 d .
H41A H 0.4481 0.7201 0.4164 0.057 Uiso 1 1 calc R
H41B H 0.5224 0.6397 0.4488 0.057 Uiso 1 1 calc R
Cl1 Cl 0.42493(5) 0.60649(5) 0.31081(5) 0.03577(17) Uani 1 1 d .
Cl2 Cl 0.40420(8) 0.59130(7) 0.47402(7) 0.0557(3) Uani 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
O9 Zn1 O4 102.84(8) . 3_767
O9 Zn1 O8 102.42(8) . 3_767
O4 Zn1 O8 86.00(8) 3_767 3_767
O9 Zn1 O7 98.39(8) . .
O4 Zn1 O7 90.38(8) 3_767 .
O8 Zn1 O7 159.16(8) 3_767 .
O9 Zn1 O3 97.45(7) . .
O4 Zn1 O3 159.45(8) 3_767 .
O8 Zn1 O3 92.84(8) 3_767 .
O7 Zn1 O3 83.43(7) . .
O9 Zn1 Zn1 168.76(5) . 3_767
O4 Zn1 Zn1 85.69(6) 3_767 3_767
O8 Zn1 Zn1 85.28(6) 3_767 3_767
O7 Zn1 Zn1 73.97(6) . 3_767
O3 Zn1 Zn1 73.77(6) . 3_767
O1 C1 N1 120.7(3) . .
O1 C1 C2 123.1(3) . .
N1 C1 C2 116.2(2) . .
C6 C2 C3 120.6(3) . .
C6 C2 C1 119.1(3) . .
C3 C2 C1 120.3(3) . .
C4 C3 C9 119.1(3) . .
C4 C3 C2 121.4(2) . .
C9 C3 C2 119.5(3) . .
C12 C4 C3 120.5(2) . .
C12 C4 C5 119.4(2) . .
C3 C4 C5 120.2(3) . .
O2 C5 N1 120.6(2) . .
O2 C5 C4 123.5(3) . .
N1 C5 C4 115.9(2) . .
C2 C6 C7 120.6(3) . .
C2 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C8 C7 C6 119.6(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 121.7(2) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C3 119.3(3) . .
C10 C9 C8 122.7(3) . .
C3 C9 C8 118.0(3) . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.9(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C4 C12 C11 119.9(3) . .
C4 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C14 C13 C18 121.1(2) . .
C14 C13 N1 118.8(2) . .
C18 C13 N1 120.1(2) . .
C13 C14 C15 119.4(2) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
C16 C15 C14 120.1(2) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.6(2) . .
C15 C16 C19 119.9(2) . .
C17 C16 C19 120.5(2) . .
C18 C17 C16 120.3(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C13 119.5(2) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
O3 C19 O4 125.8(2) . .
O3 C19 C16 116.5(2) . .
O4 C19 C16 117.6(2) . .
O5 C20 N2 119.6(2) . .
O5 C20 C21 123.9(2) . .
N2 C20 C21 116.5(2) . .
C25 C21 C22 119.5(3) . .
C25 C21 C20 119.8(2) . .
C22 C21 C20 120.7(2) . .
C28 C22 C21 120.6(2) . .
C28 C22 C23 118.9(2) . .
C21 C22 C23 120.4(2) . .
C31 C23 C22 120.1(3) . .
C31 C23 C24 119.7(2) . .
C22 C23 C24 120.2(2) . .
O6 C24 N2 120.0(2) . .
O6 C24 C23 123.3(2) . .
N2 C24 C23 116.7(2) . .
C21 C25 C26 120.0(3) . .
C21 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 121.4(3) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 120.0(3) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C22 C28 C29 119.2(2) . .
C22 C28 C27 118.5(2) . .
C29 C28 C27 122.2(2) . .
C30 C29 C28 121.0(2) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 120.2(3) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C23 C31 C30 120.5(3) . .
C23 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C33 C32 C37 120.3(3) . .
C33 C32 N2 118.1(2) . .
C37 C32 N2 121.5(2) . .
C32 C33 C34 120.0(3) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.6(2) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 119.3(2) . .
C34 C35 C38 119.2(2) . .
C36 C35 C38 121.4(2) . .
C37 C36 C35 120.0(2) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C32 C37 C36 119.8(3) . .
C32 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
O8 C38 O7 125.7(2) . .
O8 C38 C35 118.1(2) . .
O7 C38 C35 116.2(2) . .
C1 N1 C5 126.0(2) . .
C1 N1 C13 116.4(2) . .
C5 N1 C13 117.5(2) . .
C20 N2 C24 125.5(2) . .
C20 N2 C32 117.2(2) . .
C24 N2 C32 116.8(2) . .
C19 O3 Zn1 134.49(17) . .
C19 O4 Zn1 119.52(17) . 3_767
C38 O7 Zn1 133.88(18) . .
C38 O8 Zn1 119.62(18) . 3_767
O9 S1 C40 102.77(13) . .
O9 S1 C39 104.73(13) . .
C40 S1 C39 98.66(17) . .
S1 C39 H39A 109.5 . .
S1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
S1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
S1 C40 H40A 109.5 . .
S1 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
S1 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
S1 O9 Zn1 122.00(10) . .
Cl1 C41 Cl2 111.18(18) . .
Cl1 C41 H41A 109.4 . .
Cl2 C41 H41A 109.4 . .
Cl1 C41 H41B 109.4 . .
Cl2 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O9 1.9740(17) .
Zn1 O4 2.0335(19) 3_767
Zn1 O8 2.046(2) 3_767
Zn1 O7 2.0499(18) .
Zn1 O3 2.0514(18) .
Zn1 Zn1 2.9676(6) 3_767
C1 O1 1.219(3) .
C1 N1 1.410(4) .
C1 C2 1.469(4) .
C2 C6 1.374(4) .
C2 C3 1.417(4) .
C3 C4 1.414(4) .
C3 C9 1.414(4) .
C4 C12 1.380(4) .
C4 C5 1.477(4) .
C5 O2 1.219(3) .
C5 N1 1.414(4) .
C6 C7 1.410(4) .
C6 H6 0.9500 .
C7 C8 1.364(4) .
C7 H7 0.9500 .
C8 C9 1.431(4) .
C8 H8 0.9500 .
C9 C10 1.411(4) .
C10 C11 1.374(4) .
C10 H10 0.9500 .
C11 C12 1.399(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.380(4) .
C13 C18 1.384(4) .
C13 N1 1.445(3) .
C14 C15 1.392(4) .
C14 H14 0.9500 .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.396(4) .
C16 C19 1.504(3) .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 O3 1.258(3) .
C19 O4 1.260(3) .
C20 O5 1.210(3) .
C20 N2 1.406(3) .
C20 C21 1.480(4) .
C21 C25 1.376(4) .
C21 C22 1.412(4) .
C22 C28 1.411(4) .
C22 C23 1.431(4) .
C23 C31 1.371(4) .
C23 C24 1.478(4) .
C24 O6 1.209(3) .
C24 N2 1.407(3) .
C25 C26 1.414(4) .
C25 H25 0.9500 .
C26 C27 1.360(4) .
C26 H26 0.9500 .
C27 C28 1.422(4) .
C27 H27 0.9500 .
C28 C29 1.421(4) .
C29 C30 1.358(4) .
C29 H29 0.9500 .
C30 C31 1.419(4) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.380(4) .
C32 C37 1.390(4) .
C32 N2 1.451(4) .
C33 C34 1.383(4) .
C33 H33 0.9500 .
C34 C35 1.392(4) .
C34 H34 0.9500 .
C35 C36 1.395(4) .
C35 C38 1.513(4) .
C36 C37 1.391(4) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 O8 1.253(3) .
C38 O7 1.260(3) .
O4 Zn1 2.0335(19) 3_767
O8 Zn1 2.046(2) 3_767
S1 O9 1.5371(18) .
S1 C40 1.775(3) .
S1 C39 1.783(3) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 Cl1 1.766(3) .
C41 Cl2 1.769(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C6 2.2(4) . .
N1 C1 C2 C6 -177.7(2) . .
O1 C1 C2 C3 -178.6(2) . .
N1 C1 C2 C3 1.6(3) . .
C6 C2 C3 C4 179.1(2) . .
C1 C2 C3 C4 -0.2(4) . .
C6 C2 C3 C9 -0.8(4) . .
C1 C2 C3 C9 179.9(2) . .
C9 C3 C4 C12 -1.1(4) . .
C2 C3 C4 C12 179.1(2) . .
C9 C3 C4 C5 178.9(2) . .
C2 C3 C4 C5 -1.0(3) . .
C12 C4 C5 O2 0.7(4) . .
C3 C4 C5 O2 -179.3(2) . .
C12 C4 C5 N1 -179.3(2) . .
C3 C4 C5 N1 0.7(3) . .
C3 C2 C6 C7 1.2(4) . .
C1 C2 C6 C7 -179.5(2) . .
C2 C6 C7 C8 -0.5(4) . .
C6 C7 C8 C9 -0.6(4) . .
C4 C3 C9 C10 0.9(3) . .
C2 C3 C9 C10 -179.3(2) . .
C4 C3 C9 C8 179.9(2) . .
C2 C3 C9 C8 -0.2(4) . .
C7 C8 C9 C10 179.9(3) . .
C7 C8 C9 C3 1.0(4) . .
C3 C9 C10 C11 0.2(4) . .
C8 C9 C10 C11 -178.8(3) . .
C9 C10 C11 C12 -1.0(4) . .
C3 C4 C12 C11 0.2(4) . .
C5 C4 C12 C11 -179.7(2) . .
C10 C11 C12 C4 0.8(4) . .
C18 C13 C14 C15 -2.7(4) . .
N1 C13 C14 C15 173.8(2) . .
C13 C14 C15 C16 0.9(4) . .
C14 C15 C16 C17 2.2(4) . .
C14 C15 C16 C19 -175.8(2) . .
C15 C16 C17 C18 -3.4(4) . .
C19 C16 C17 C18 174.5(2) . .
C16 C17 C18 C13 1.6(4) . .
C14 C13 C18 C17 1.5(4) . .
N1 C13 C18 C17 -175.0(2) . .
C15 C16 C19 O3 7.2(4) . .
C17 C16 C19 O3 -170.7(2) . .
C15 C16 C19 O4 -172.1(2) . .
C17 C16 C19 O4 10.0(4) . .
O5 C20 C21 C25 0.2(4) . .
N2 C20 C21 C25 -179.7(2) . .
O5 C20 C21 C22 178.7(3) . .
N2 C20 C21 C22 -1.2(4) . .
C25 C21 C22 C28 1.1(4) . .
C20 C21 C22 C28 -177.4(2) . .
C25 C21 C22 C23 -179.5(2) . .
C20 C21 C22 C23 2.0(4) . .
C28 C22 C23 C31 -0.5(4) . .
C21 C22 C23 C31 -180.0(2) . .
C28 C22 C23 C24 178.1(2) . .
C21 C22 C23 C24 -1.3(4) . .
C31 C23 C24 O6 -0.2(4) . .
C22 C23 C24 O6 -178.9(3) . .
C31 C23 C24 N2 178.5(2) . .
C22 C23 C24 N2 -0.1(4) . .
C22 C21 C25 C26 -1.0(4) . .
C20 C21 C25 C26 177.5(3) . .
C21 C25 C26 C27 0.4(4) . .
C25 C26 C27 C28 0.3(4) . .
C21 C22 C28 C29 179.5(2) . .
C23 C22 C28 C29 0.0(4) . .
C21 C22 C28 C27 -0.4(3) . .
C23 C22 C28 C27 -179.9(2) . .
C26 C27 C28 C22 -0.2(4) . .
C26 C27 C28 C29 179.9(3) . .
C22 C28 C29 C30 0.9(4) . .
C27 C28 C29 C30 -179.2(3) . .
C28 C29 C30 C31 -1.2(4) . .
C22 C23 C31 C30 0.2(4) . .
C24 C23 C31 C30 -178.5(2) . .
C29 C30 C31 C23 0.7(4) . .
C37 C32 C33 C34 1.8(4) . .
N2 C32 C33 C34 -177.7(2) . .
C32 C33 C34 C35 -0.4(4) . .
C33 C34 C35 C36 -0.5(4) . .
C33 C34 C35 C38 178.4(2) . .
C34 C35 C36 C37 0.1(4) . .
C38 C35 C36 C37 -178.8(2) . .
C33 C32 C37 C36 -2.2(4) . .
N2 C32 C37 C36 177.2(2) . .
C35 C36 C37 C32 1.3(4) . .
C34 C35 C38 O8 178.3(2) . .
C36 C35 C38 O8 -2.8(4) . .
C34 C35 C38 O7 -1.8(3) . .
C36 C35 C38 O7 177.1(2) . .
O1 C1 N1 C5 178.2(2) . .
C2 C1 N1 C5 -1.9(3) . .
O1 C1 N1 C13 -4.6(3) . .
C2 C1 N1 C13 175.2(2) . .
O2 C5 N1 C1 -179.2(2) . .
C4 C5 N1 C1 0.8(4) . .
O2 C5 N1 C13 3.7(4) . .
C4 C5 N1 C13 -176.3(2) . .
C14 C13 N1 C1 -110.7(3) . .
C18 C13 N1 C1 65.9(3) . .
C14 C13 N1 C5 66.7(3) . .
C18 C13 N1 C5 -116.7(3) . .
O5 C20 N2 C24 179.8(3) . .
C21 C20 N2 C24 -0.3(4) . .
O5 C20 N2 C32 -8.3(4) . .
C21 C20 N2 C32 171.6(2) . .
O6 C24 N2 C20 179.7(3) . .
C23 C24 N2 C20 0.9(4) . .
O6 C24 N2 C32 7.8(4) . .
C23 C24 N2 C32 -171.0(2) . .
C33 C32 N2 C20 -77.7(3) . .
C37 C32 N2 C20 102.9(3) . .
C33 C32 N2 C24 95.0(3) . .
C37 C32 N2 C24 -84.5(3) . .
O4 C19 O3 Zn1 10.5(4) . .
C16 C19 O3 Zn1 -168.81(17) . .
O9 Zn1 O3 C19 168.5(2) . .
O4 Zn1 O3 C19 -2.4(4) 3_767 .
O8 Zn1 O3 C19 -88.6(3) 3_767 .
O7 Zn1 O3 C19 70.8(2) . .
Zn1 Zn1 O3 C19 -4.3(2) 3_767 .
O3 C19 O4 Zn1 -10.0(4) . 3_767
C16 C19 O4 Zn1 169.25(17) . 3_767
O8 C38 O7 Zn1 -17.7(4) . .
C35 C38 O7 Zn1 162.43(17) . .
O9 Zn1 O7 C38 -161.2(2) . .
O4 Zn1 O7 C38 95.7(2) 3_767 .
O8 Zn1 O7 C38 16.0(4) 3_767 .
O3 Zn1 O7 C38 -64.7(2) . .
Zn1 Zn1 O7 C38 10.3(2) 3_767 .
O7 C38 O8 Zn1 12.2(3) . 3_767
C35 C38 O8 Zn1 -167.95(16) . 3_767
C40 S1 O9 Zn1 170.80(15) . .
C39 S1 O9 Zn1 -86.54(17) . .
O4 Zn1 O9 S1 179.48(13) 3_767 .
O8 Zn1 O9 S1 -91.84(14) 3_767 .
O7 Zn1 O9 S1 87.15(13) . .
O3 Zn1 O9 S1 2.74(14) . .
Zn1 Zn1 O9 S1 40.7(4) 3_767 .
