#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510765.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_4510765
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Six New 2D or 3D Metal--Organic Frameworks Based on
 Bithiophene-Containing Ligand and Dicarboxylates: Syntheses, Structures,
 and Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3078
_journal_paper_doi               10.1021/cg400490y
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C46 H28 N2 O10 S2 Zn2'
_chemical_formula_sum            'C46 H28 N2 O10 S2 Zn2'
_chemical_formula_weight         963.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.102(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3794(12)
_cell_length_b                   23.893(2)
_cell_length_c                   15.9117(11)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.71
_cell_volume                     4866.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0576
_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)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                5880
_reflns_number_total             8541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400490y_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510765
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.89285(4) 0.83877(2) -0.00521(4) 0.02395(17) Uani 1 1 d .
Zn2 Zn 0.76404(5) 0.83570(2) -0.24912(4) 0.02939(18) Uani 1 1 d .
S1 S 1.15675(11) 0.78295(6) 0.50786(10) 0.0403(3) Uani 1 1 d .
S2 S 1.42208(11) 0.78969(7) 0.78315(10) 0.0451(4) Uani 1 1 d .
O1 O 0.7547(2) 0.87135(14) -0.0387(2) 0.0302(8) Uani 1 1 d .
O2 O 0.6785(3) 0.87370(15) -0.1971(2) 0.0334(8) Uani 1 1 d .
O3 O 0.3257(3) 0.98751(15) -0.1246(2) 0.0350(8) Uani 1 1 d .
O4 O 0.0006(3) 0.83748(17) -0.0560(3) 0.0455(10) Uani 1 1 d .
O5 O -0.0333(3) 0.92044(18) -0.0180(3) 0.0475(10) Uani 1 1 d .
O6 O 0.8932(3) 0.82558(14) -0.2994(3) 0.0387(9) Uani 1 1 d .
O7 O 0.8391(3) 0.90289(14) -0.2610(2) 0.0371(9) Uani 1 1 d .
O8 O 1.1822(3) 1.00139(14) -0.3690(2) 0.0317(8) Uani 1 1 d .
O9 O 1.1503(3) 1.25872(13) -0.4678(2) 0.0288(7) Uani 1 1 d .
O10 O 1.1976(3) 1.26297(14) -0.3123(2) 0.0330(8) Uani 1 1 d .
N1 N 0.9710(3) 0.83827(16) 0.1393(3) 0.0258(9) Uani 1 1 d .
N2 N 1.6485(3) 0.6902(2) 1.1227(3) 0.0354(10) Uani 1 1 d .
C1 C 0.6802(4) 0.8833(2) -0.1195(3) 0.0279(10) Uani 1 1 d U
C2 C 0.5872(4) 0.9106(2) -0.1194(3) 0.0262(10) Uani 1 1 d U
C3 C 0.5680(4) 0.9057(2) -0.0417(3) 0.0285(10) Uani 1 1 d U
H3 H 0.6144 0.8858 0.0111 0.034 Uiso 1 1 calc R
C4 C 0.4800(4) 0.9303(2) -0.0421(3) 0.0304(10) Uani 1 1 d U
H4 H 0.4673 0.9273 0.0101 0.037 Uiso 1 1 calc R
C5 C 0.4115(4) 0.9593(2) -0.1218(3) 0.0278(10) Uani 1 1 d U
C6 C 0.4304(4) 0.9650(2) -0.2007(3) 0.0302(10) Uani 1 1 d U
H6 H 0.3845 0.9848 -0.2538 0.036 Uiso 1 1 calc R
C7 C 0.5182(4) 0.9405(2) -0.1971(3) 0.0279(10) Uani 1 1 d U
H7 H 0.5319 0.9442 -0.2485 0.033 Uiso 1 1 calc R
C8 C 0.2578(4) 0.9605(2) -0.0993(3) 0.0304(10) Uani 1 1 d U
C9 C 0.1998(4) 0.9948(2) -0.0703(3) 0.0344(11) Uani 1 1 d U
H9 H 0.2131 1.0330 -0.0624 0.041 Uiso 1 1 calc R
C10 C 0.1221(4) 0.9714(2) -0.0534(3) 0.0316(10) Uani 1 1 d U
H10 H 0.0820 0.9943 -0.0352 0.038 Uiso 1 1 calc R
C11 C 0.1029(4) 0.9142(2) -0.0631(3) 0.0305(10) Uani 1 1 d U
C12 C 0.1635(4) 0.8807(2) -0.0911(4) 0.0371(11) Uani 1 1 d U
H12 H 0.1522 0.8422 -0.0968 0.044 Uiso 1 1 calc R
C13 C 0.2386(4) 0.9033(2) -0.1103(4) 0.0335(10) Uani 1 1 d U
H13 H 0.2768 0.8806 -0.1307 0.040 Uiso 1 1 calc R
C14 C 0.0192(4) 0.8894(2) -0.0442(4) 0.0352(11) Uani 1 1 d U
C15 C 0.8988(4) 0.8774(2) -0.2882(3) 0.0299(10) Uani 1 1 d U
C16 C 0.9735(4) 0.9114(2) -0.3083(3) 0.0298(10) Uani 1 1 d U
C17 C 0.9693(4) 0.9693(2) -0.3083(3) 0.0311(10) Uani 1 1 d U
H17 H 0.9209 0.9871 -0.2938 0.037 Uiso 1 1 calc R
C18 C 1.0371(4) 1.0013(2) -0.3299(4) 0.0334(10) Uani 1 1 d U
H18 H 1.0329 1.0401 -0.3313 0.040 Uiso 1 1 calc R
C19 C 1.1096(4) 0.9746(2) -0.3490(3) 0.0294(10) Uani 1 1 d U
C20 C 1.1131(4) 0.9163(2) -0.3514(4) 0.0362(11) Uani 1 1 d U
H20 H 1.1605 0.8984 -0.3671 0.043 Uiso 1 1 calc R
C21 C 1.0459(4) 0.8858(2) -0.3305(4) 0.0349(11) Uani 1 1 d U
H21 H 1.0490 0.8469 -0.3311 0.042 Uiso 1 1 calc R
C22 C 1.1820(4) 1.0599(2) -0.3710(3) 0.0309(10) Uani 1 1 d U
C23 C 1.2066(4) 1.0906(2) -0.2896(4) 0.0356(11) Uani 1 1 d U
H23 H 1.2238 1.0726 -0.2326 0.043 Uiso 1 1 calc R
C24 C 1.2050(4) 1.1479(2) -0.2947(4) 0.0323(11) Uani 1 1 d U
H24 H 1.2209 1.1691 -0.2408 0.039 Uiso 1 1 calc R
C25 C 1.1796(4) 1.1747(2) -0.3809(3) 0.0282(10) Uani 1 1 d U
C26 C 1.1584(4) 1.1428(2) -0.4593(4) 0.0365(11) Uani 1 1 d U
H26 H 1.1438 1.1604 -0.5161 0.044 Uiso 1 1 calc R
C27 C 1.1584(4) 1.0846(2) -0.4554(4) 0.0377(11) Uani 1 1 d U
H27 H 1.1426 1.0632 -0.5091 0.045 Uiso 1 1 calc R
C28 C 1.1758(3) 1.2368(2) -0.3873(3) 0.0255(10) Uani 1 1 d U
C29 C 0.9674(4) 0.7948(2) 0.1920(3) 0.0269(10) Uani 1 1 d U
H29 H 0.9237 0.7648 0.1618 0.032 Uiso 1 1 calc R
C30 C 1.0256(4) 0.7931(2) 0.2883(3) 0.0305(10) Uani 1 1 d U
H30 H 1.0205 0.7624 0.3219 0.037 Uiso 1 1 calc R
C31 C 1.0930(4) 0.8377(2) 0.3366(3) 0.0271(10) Uani 1 1 d U
C32 C 1.0938(4) 0.8824(2) 0.2801(4) 0.0329(11) Uani 1 1 d U
H32 H 1.1370 0.9130 0.3081 0.039 Uiso 1 1 calc R
C33 C 1.0328(4) 0.8820(2) 0.1855(3) 0.0307(11) Uani 1 1 d U
H33 H 1.0334 0.9131 0.1507 0.037 Uiso 1 1 calc R
C34 C 1.1608(4) 0.8371(2) 0.4371(4) 0.0339(10) Uani 1 1 d U
C35 C 1.2407(4) 0.8739(2) 0.4906(4) 0.0380(11) Uani 1 1 d U
H35 H 1.2553 0.9059 0.4657 0.046 Uiso 1 1 calc R
C36 C 1.2975(4) 0.8582(3) 0.5861(4) 0.0376(11) Uani 1 1 d U
H36 H 1.3537 0.8785 0.6304 0.045 Uiso 1 1 calc R
C37 C 1.2617(4) 0.8108(3) 0.6064(4) 0.0401(12) Uani 1 1 d U
C38 C 1.2970(4) 0.7818(3) 0.6970(4) 0.0453(12) Uani 1 1 d U
C39 C 1.2492(5) 0.7442(4) 0.7250(5) 0.0791(18) Uani 1 1 d U
H39 H 1.1801 0.7337 0.6878 0.095 Uiso 1 1 calc R
C40 C 1.3089(5) 0.7217(4) 0.8129(5) 0.0806(18) Uani 1 1 d U
H40 H 1.2848 0.6940 0.8390 0.097 Uiso 1 1 calc R
C41 C 1.4067(4) 0.7439(3) 0.8582(4) 0.0519(13) Uani 1 1 d U
C42 C 1.4703(5) 0.6960(3) 1.0106(4) 0.0666(16) Uani 1 1 d U
H42 H 1.4016 0.6863 0.9946 0.080 Uiso 1 1 calc R
C43 C 1.5496(5) 0.6778(3) 1.0960(4) 0.0602(15) Uani 1 1 d U
H43 H 1.5326 0.6561 1.1356 0.072 Uiso 1 1 calc R
C44 C 1.6687(4) 0.7220(3) 1.0632(4) 0.0428(12) Uani 1 1 d U
H44 H 1.7379 0.7316 1.0810 0.051 Uiso 1 1 calc R
C45 C 1.5937(4) 0.7413(3) 0.9779(4) 0.0430(12) Uani 1 1 d U
H45 H 1.6125 0.7633 0.9399 0.052 Uiso 1 1 calc R
C46 C 1.4905(4) 0.7280(3) 0.9490(4) 0.0458(12) Uani 1 1 d U
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
O1 Zn1 O9 98.28(14) . 2_744
O1 Zn1 N1 106.07(14) . .
O9 Zn1 N1 101.17(14) 2_744 .
O1 Zn1 O4 138.66(15) . 1_655
O9 Zn1 O4 96.77(15) 2_744 1_655
N1 Zn1 O4 108.40(16) . 1_655
O1 Zn1 O5 95.21(14) . 1_655
O9 Zn1 O5 156.21(14) 2_744 1_655
N1 Zn1 O5 93.75(15) . 1_655
O4 Zn1 O5 60.66(15) 1_655 1_655
O1 Zn1 C14 120.14(16) . 1_655
O9 Zn1 C14 127.16(16) 2_744 1_655
N1 Zn1 C14 101.15(16) . 1_655
O4 Zn1 C14 30.51(16) 1_655 1_655
O5 Zn1 C14 30.23(15) 1_655 1_655
O10 Zn2 O2 106.67(14) 2_744 .
O10 Zn2 O7 136.54(15) 2_744 .
O2 Zn2 O7 97.80(14) . .
O10 Zn2 N2 98.35(16) 2_744 4_474
O2 Zn2 N2 100.22(15) . 4_474
O7 Zn2 N2 112.16(16) . 4_474
O10 Zn2 O6 89.52(13) 2_744 .
O2 Zn2 O6 157.75(13) . .
O7 Zn2 O6 60.23(13) . .
N2 Zn2 O6 92.17(15) 4_474 .
O10 Zn2 C15 113.99(15) 2_744 .
O2 Zn2 C15 128.27(15) . .
O7 Zn2 C15 30.56(14) . .
N2 Zn2 C15 103.97(16) 4_474 .
O6 Zn2 C15 29.66(13) . .
C34 S1 C37 91.6(3) . .
C38 S2 C41 93.8(3) . .
C1 O1 Zn1 130.0(3) . .
C1 O2 Zn2 139.5(3) . .
C8 O3 C5 120.1(4) . .
C14 O4 Zn1 94.2(3) . 1_455
C14 O5 Zn1 84.2(3) . 1_455
C15 O6 Zn2 81.9(3) . .
C15 O7 Zn2 97.2(3) . .
C19 O8 C22 118.3(4) . .
C28 O9 Zn1 121.9(3) . 2_754
C28 O10 Zn2 144.4(3) . 2_754
C33 N1 C29 117.2(4) . .
C33 N1 Zn1 119.7(3) . .
C29 N1 Zn1 123.1(3) . .
C43 N2 C44 116.6(5) . .
C43 N2 Zn2 121.1(4) . 4_677
C44 N2 Zn2 122.2(3) . 4_677
O2 C1 O1 125.9(4) . .
O2 C1 C2 118.0(4) . .
O1 C1 C2 116.1(4) . .
C7 C2 C3 119.2(4) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 120.5(4) . .
C2 C3 C4 120.5(5) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 O3 121.6(4) . .
C4 C5 C6 121.3(4) . .
O3 C5 C6 117.0(4) . .
C7 C6 C5 118.0(4) . .
C7 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
C6 C7 C2 122.1(4) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
O3 C8 C13 123.5(4) . .
O3 C8 C9 115.7(5) . .
C13 C8 C9 120.4(5) . .
C10 C9 C8 119.2(5) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 118.6(5) . .
C10 C11 C14 120.3(4) . .
C12 C11 C14 121.1(5) . .
C13 C12 C11 121.2(5) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C8 119.7(5) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
O5 C14 O4 120.6(5) . .
O5 C14 C11 119.8(5) . .
O4 C14 C11 119.7(5) . .
O5 C14 Zn1 65.5(3) . 1_455
O4 C14 Zn1 55.3(3) . 1_455
C11 C14 Zn1 173.5(4) . 1_455
O6 C15 O7 120.7(5) . .
O6 C15 C16 121.0(4) . .
O7 C15 C16 118.3(4) . .
O6 C15 Zn2 68.4(3) . .
O7 C15 Zn2 52.3(2) . .
C16 C15 Zn2 170.5(4) . .
C21 C16 C17 118.6(5) . .
C21 C16 C15 120.8(4) . .
C17 C16 C15 120.5(4) . .
C16 C17 C18 120.7(5) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.1(5) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 O8 124.6(4) . .
C18 C19 C20 120.7(5) . .
O8 C19 C20 114.6(4) . .
C21 C20 C19 119.2(5) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C20 C21 C16 121.6(5) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
C27 C22 C23 122.3(5) . .
C27 C22 O8 117.0(4) . .
C23 C22 O8 120.8(4) . .
C24 C23 C22 118.9(5) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 120.2(5) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 119.1(5) . .
C26 C25 C28 120.5(4) . .
C24 C25 C28 120.5(4) . .
C25 C26 C27 121.3(5) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C22 C27 C26 118.2(5) . .
C22 C27 H27 120.9 . .
C26 C27 H27 120.9 . .
O10 C28 O9 125.8(4) . .
O10 C28 C25 116.6(4) . .
O9 C28 C25 117.6(4) . .
N1 C29 C30 122.8(4) . .
N1 C29 H29 118.6 . .
C30 C29 H29 118.6 . .
C29 C30 C31 120.3(5) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C32 C31 C30 115.7(4) . .
C32 C31 C34 121.3(5) . .
C30 C31 C34 123.0(5) . .
C33 C32 C31 121.1(5) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
N1 C33 C32 123.0(5) . .
N1 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
C35 C34 C31 128.7(5) . .
C35 C34 S1 109.7(4) . .
C31 C34 S1 121.4(4) . .
C34 C35 C36 113.9(5) . .
C34 C35 H35 123.1 . .
C36 C35 H35 123.1 . .
C37 C36 C35 112.6(5) . .
C37 C36 H36 123.7 . .
C35 C36 H36 123.7 . .
C36 C37 C38 129.5(5) . .
C36 C37 S1 112.2(4) . .
C38 C37 S1 118.3(5) . .
C39 C38 C37 130.6(5) . .
C39 C38 S2 108.9(5) . .
C37 C38 S2 120.2(4) . .
C38 C39 C40 115.3(6) . .
C38 C39 H39 122.3 . .
C40 C39 H39 122.3 . .
C41 C40 C39 113.8(7) . .
C41 C40 H40 123.1 . .
C39 C40 H40 123.1 . .
C40 C41 C46 128.0(6) . .
C40 C41 S2 108.1(5) . .
C46 C41 S2 123.5(4) . .
C46 C42 C43 121.8(6) . .
C46 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
N2 C43 C42 121.9(5) . .
N2 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
N2 C44 C45 124.2(5) . .
N2 C44 H44 117.9 . .
C45 C44 H44 117.9 . .
C44 C45 C46 119.7(5) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C42 C46 C45 115.9(5) . .
C42 C46 C41 120.5(5) . .
C45 C46 C41 123.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.967(3) .
Zn1 O9 1.996(3) 2_744
Zn1 N1 2.048(4) .
Zn1 O4 2.048(4) 1_655
Zn1 O5 2.274(4) 1_655
Zn1 C14 2.486(5) 1_655
Zn2 O10 1.946(3) 2_744
Zn2 O2 1.987(3) .
Zn2 O7 1.990(3) .
Zn2 N2 2.054(4) 4_474
Zn2 O6 2.346(4) .
Zn2 C15 2.497(5) .
S1 C34 1.733(6) .
S1 C37 1.738(6) .
S2 C38 1.704(6) .
S2 C41 1.706(6) .
O1 C1 1.275(6) .
O2 C1 1.246(6) .
O3 C8 1.375(6) .
O3 C5 1.389(5) .
O4 C14 1.266(6) .
O4 Zn1 2.048(4) 1_455
O5 C14 1.258(6) .
O5 Zn1 2.274(4) 1_455
O6 C15 1.248(6) .
O7 C15 1.280(6) .
O8 C19 1.380(6) .
O8 C22 1.397(6) .
O9 C28 1.274(5) .
O9 Zn1 1.996(3) 2_754
O10 C28 1.254(6) .
O10 Zn2 1.946(3) 2_754
N1 C33 1.351(6) .
N1 C29 1.351(6) .
N2 C43 1.320(7) .
N2 C44 1.344(7) .
N2 Zn2 2.054(4) 4_677
C1 C2 1.489(6) .
C2 C7 1.381(7) .
C2 C3 1.388(7) .
C3 C4 1.393(6) .
C3 H3 0.9300 .
C4 C5 1.385(7) .
C4 H4 0.9300 .
C5 C6 1.408(7) .
C6 C7 1.369(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.389(7) .
C8 C9 1.390(7) .
C9 C10 1.381(7) .
C9 H9 0.9300 .
C10 C11 1.389(7) .
C10 H10 0.9300 .
C11 C12 1.397(7) .
C11 C14 1.489(7) .
C12 C13 1.361(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 Zn1 2.486(5) 1_455
C15 C16 1.493(7) .
C16 C21 1.385(7) .
C16 C17 1.385(7) .
C17 C18 1.398(7) .
C17 H17 0.9300 .
C18 C19 1.370(7) .
C18 H18 0.9300 .
C19 C20 1.394(7) .
C20 C21 1.367(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.362(7) .
C22 C23 1.387(7) .
C23 C24 1.371(7) .
C23 H23 0.9300 .
C24 C25 1.403(7) .
C24 H24 0.9300 .
C25 C26 1.372(7) .
C25 C28 1.487(7) .
C26 C27 1.391(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C29 C30 1.371(7) .
C29 H29 0.9300 .
C30 C31 1.409(7) .
C30 H30 0.9300 .
C31 C32 1.400(7) .
C31 C34 1.445(7) .
C32 C33 1.355(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.388(7) .
C35 C36 1.410(7) .
C35 H35 0.9300 .
C36 C37 1.342(8) .
C36 H36 0.9300 .
C37 C38 1.468(8) .
C38 C39 1.325(9) .
C39 C40 1.373(9) .
C39 H39 0.9300 .
C40 C41 1.361(9) .
C40 H40 0.9300 .
C41 C46 1.448(8) .
C42 C46 1.374(8) .
C42 C43 1.387(9) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.373(7) .
C44 H44 0.9300 .
C45 C46 1.376(7) .
C45 H45 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
_geom_torsion_site_symmetry_1
O9 Zn1 O1 C1 -80.0(4) 2_744
N1 Zn1 O1 C1 175.8(4) .
O4 Zn1 O1 C1 30.2(5) 1_655
O5 Zn1 O1 C1 80.4(4) 1_655
C14 Zn1 O1 C1 62.2(4) 1_655
O10 Zn2 O2 C1 46.9(5) 2_744
O7 Zn2 O2 C1 -96.8(5) .
N2 Zn2 O2 C1 148.9(5) 4_474
O6 Zn2 O2 C1 -88.2(6) .
C15 Zn2 O2 C1 -94.0(5) .
O10 Zn2 O6 C15 -146.7(3) 2_744
O2 Zn2 O6 C15 -9.2(5) .
O7 Zn2 O6 C15 0.5(3) .
N2 Zn2 O6 C15 114.9(3) 4_474
O10 Zn2 O7 C15 51.4(4) 2_744
O2 Zn2 O7 C15 175.8(3) .
N2 Zn2 O7 C15 -79.8(3) 4_474
O6 Zn2 O7 C15 -0.5(3) .
O1 Zn1 N1 C33 -92.5(4) .
O9 Zn1 N1 C33 165.4(3) 2_744
O4 Zn1 N1 C33 64.3(4) 1_655
O5 Zn1 N1 C33 4.0(4) 1_655
C14 Zn1 N1 C33 33.6(4) 1_655
O1 Zn1 N1 C29 90.1(4) .
O9 Zn1 N1 C29 -12.0(4) 2_744
O4 Zn1 N1 C29 -113.1(4) 1_655
O5 Zn1 N1 C29 -173.4(4) 1_655
C14 Zn1 N1 C29 -143.8(4) 1_655
Zn2 O2 C1 O1 5.2(9) .
Zn2 O2 C1 C2 -174.1(3) .
Zn1 O1 C1 O2 3.7(7) .
Zn1 O1 C1 C2 -176.9(3) .
O2 C1 C2 C7 -21.0(7) .
O1 C1 C2 C7 159.6(4) .
O2 C1 C2 C3 158.3(5) .
O1 C1 C2 C3 -21.1(7) .
C7 C2 C3 C4 0.5(7) .
C1 C2 C3 C4 -178.8(4) .
C2 C3 C4 C5 0.5(7) .
C3 C4 C5 O3 -176.2(4) .
C3 C4 C5 C6 -1.0(7) .
C8 O3 C5 C4 -51.1(6) .
C8 O3 C5 C6 133.5(5) .
C4 C5 C6 C7 0.6(7) .
O3 C5 C6 C7 175.9(4) .
C5 C6 C7 C2 0.5(7) .
C3 C2 C7 C6 -1.0(7) .
C1 C2 C7 C6 178.3(4) .
C5 O3 C8 C13 -29.6(7) .
C5 O3 C8 C9 156.9(4) .
O3 C8 C9 C10 173.1(4) .
C13 C8 C9 C10 -0.6(7) .
C8 C9 C10 C11 1.3(7) .
C9 C10 C11 C12 -0.5(7) .
C9 C10 C11 C14 179.7(4) .
C10 C11 C12 C13 -1.1(8) .
C14 C11 C12 C13 178.6(5) .
C11 C12 C13 C8 1.9(8) .
O3 C8 C13 C12 -174.2(4) .
C9 C8 C13 C12 -1.0(8) .
Zn1 O5 C14 O4 5.3(5) 1_455
Zn1 O5 C14 C11 -175.7(4) 1_455
Zn1 O4 C14 O5 -5.8(5) 1_455
Zn1 O4 C14 C11 175.1(4) 1_455
C10 C11 C14 O5 -1.1(7) .
C12 C11 C14 O5 179.2(5) .
C10 C11 C14 O4 178.0(5) .
C12 C11 C14 O4 -1.8(7) .
Zn2 O6 C15 O7 -0.8(4) .
Zn2 O6 C15 C16 -179.4(4) .
Zn2 O7 C15 O6 1.0(5) .
Zn2 O7 C15 C16 179.6(4) .
O10 Zn2 C15 O6 36.9(3) 2_744
O2 Zn2 C15 O6 175.6(3) .
O7 Zn2 C15 O6 -179.1(5) .
N2 Zn2 C15 O6 -69.0(3) 4_474
O10 Zn2 C15 O7 -144.0(3) 2_744
O2 Zn2 C15 O7 -5.3(4) .
N2 Zn2 C15 O7 110.1(3) 4_474
O6 Zn2 C15 O7 179.1(5) .
O6 C15 C16 C21 -6.7(8) .
O7 C15 C16 C21 174.7(5) .
O6 C15 C16 C17 171.0(5) .
O7 C15 C16 C17 -7.6(7) .
C21 C16 C17 C18 -0.3(8) .
C15 C16 C17 C18 -178.1(4) .
C16 C17 C18 C19 -1.5(8) .
C17 C18 C19 O8 -178.4(4) .
C17 C18 C19 C20 3.1(8) .
C22 O8 C19 C18 -0.6(7) .
C22 O8 C19 C20 178.0(4) .
C18 C19 C20 C21 -2.8(8) .
O8 C19 C20 C21 178.5(4) .
C19 C20 C21 C16 1.0(8) .
C17 C16 C21 C20 0.5(8) .
C15 C16 C21 C20 178.3(5) .
C19 O8 C22 C27 -115.6(5) .
C19 O8 C22 C23 65.4(6) .
C27 C22 C23 C24 1.3(8) .
O8 C22 C23 C24 -179.8(5) .
C22 C23 C24 C25 -0.4(8) .
C23 C24 C25 C26 -1.3(8) .
C23 C24 C25 C28 178.8(5) .
C24 C25 C26 C27 2.1(8) .
C28 C25 C26 C27 -177.9(5) .
C23 C22 C27 C26 -0.5(8) .
O8 C22 C27 C26 -179.4(5) .
C25 C26 C27 C22 -1.3(8) .
Zn2 O10 C28 O9 -16.4(9) 2_754
Zn2 O10 C28 C25 164.0(4) 2_754
Zn1 O9 C28 O10 -15.3(6) 2_754
Zn1 O9 C28 C25 164.3(3) 2_754
C26 C25 C28 O10 -179.0(5) .
C24 C25 C28 O10 0.9(7) .
C26 C25 C28 O9 1.4(7) .
C24 C25 C28 O9 -178.7(4) .
C33 N1 C29 C30 -2.0(7) .
Zn1 N1 C29 C30 175.4(3) .
N1 C29 C30 C31 -0.2(7) .
C29 C30 C31 C32 1.1(7) .
C29 C30 C31 C34 -176.3(4) .
C30 C31 C32 C33 0.2(7) .
C34 C31 C32 C33 177.7(5) .
C29 N1 C33 C32 3.5(7) .
Zn1 N1 C33 C32 -174.0(4) .
C31 C32 C33 N1 -2.6(8) .
C32 C31 C34 C35 -7.5(8) .
C30 C31 C34 C35 169.8(5) .
C32 C31 C34 S1 177.7(4) .
C30 C31 C34 S1 -5.0(7) .
C37 S1 C34 C35 -0.2(4) .
C37 S1 C34 C31 175.5(4) .
C31 C34 C35 C36 -174.7(5) .
S1 C34 C35 C36 0.6(6) .
C34 C35 C36 C37 -0.8(7) .
C35 C36 C37 C38 -178.1(5) .
C35 C36 C37 S1 0.6(6) .
C34 S1 C37 C36 -0.2(4) .
C34 S1 C37 C38 178.6(4) .
C36 C37 C38 C39 160.6(8) .
S1 C37 C38 C39 -18.0(10) .
C36 C37 C38 S2 -25.6(9) .
S1 C37 C38 S2 155.8(4) .
C41 S2 C38 C39 -2.2(6) .
C41 S2 C38 C37 -177.2(5) .
C37 C38 C39 C40 174.5(7) .
S2 C38 C39 C40 0.2(10) .
C38 C39 C40 C41 2.6(12) .
C39 C40 C41 C46 -176.7(8) .
C39 C40 C41 S2 -4.1(10) .
C38 S2 C41 C40 3.6(6) .
C38 S2 C41 C46 176.6(6) .
C44 N2 C43 C42 0.6(10) .
Zn2 N2 C43 C42 178.5(6) 4_677
C46 C42 C43 N2 0.1(12) .
C43 N2 C44 C45 -0.6(9) .
Zn2 N2 C44 C45 -178.4(5) 4_677
N2 C44 C45 C46 -0.2(10) .
C43 C42 C46 C45 -0.9(11) .
C43 C42 C46 C41 176.8(7) .
C44 C45 C46 C42 0.9(10) .
C44 C45 C46 C41 -176.7(6) .
C40 C41 C46 C42 -15.9(12) .
S2 C41 C46 C42 172.5(6) .
C40 C41 C46 C45 161.6(8) .
S2 C41 C46 C45 -10.0(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 575 845 ' '
2 0.500 0.500 1.000 575 865 ' '
