#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205231.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_7205231
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. II. Supramolecular assemblies of 5,5′-methylene- and
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with
 d-transition metals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              350
_journal_paper_doi               10.1039/c0ce00268b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C37 H26 N4 O11 Zn2, C2 H6 O S, H2 O'
_chemical_formula_sum            'C39 H34 N4 O13 S Zn2'
_chemical_formula_weight         929.50
_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                 109.3792(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4370(2)
_cell_length_b                   14.6990(2)
_cell_length_c                   17.5061(2)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.38
_cell_volume                     3989.97(9)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and ω 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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34714
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0493
_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)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                5828
_reflns_number_total             9442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00268B.TXT
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7205231
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47174(2) 0.15165(3) -0.351786(19) 0.03069(12) Uani 1 1 d . . .
Zn2 Zn 0.00351(2) -0.35395(3) -0.17637(2) 0.03808(13) Uani 1 1 d . . .
O1 O 0.44417(14) 0.14641(15) -0.24691(11) 0.0326(5) Uani 1 1 d . . .
O2 O 0.33667(15) 0.04449(17) -0.28575(12) 0.0425(6) Uani 1 1 d . . .
C3 C 0.39014(19) 0.0923(2) -0.23330(16) 0.0299(7) Uani 1 1 d . . .
C4 C 0.39194(18) 0.0843(2) -0.14683(15) 0.0283(7) Uani 1 1 d . . .
C5 C 0.41762(18) 0.1560(2) -0.09286(16) 0.0282(7) Uani 1 1 d . . .
H5 H 0.4331 0.2127 -0.1102 0.034 Uiso 1 1 calc R . .
C6 C 0.42052(19) 0.1444(2) -0.01297(17) 0.0307(7) Uani 1 1 d . . .
C7 C 0.44256(19) 0.2221(2) 0.04630(16) 0.0327(7) Uani 1 1 d . . .
O8 O 0.42663(14) 0.21354(17) 0.11151(12) 0.0384(5) Uani 1 1 d . . .
O9 O 0.47427(14) 0.29404(16) 0.02934(12) 0.0372(5) Uani 1 1 d . . .
C10 C 0.39939(19) 0.0602(2) 0.01272(17) 0.0323(7) Uani 1 1 d . . .
H10 H 0.4023 0.0519 0.0674 0.039 Uiso 1 1 calc R . .
C11 C 0.37435(19) -0.0107(2) -0.04179(17) 0.0321(7) Uani 1 1 d . . .
C12 C 0.36898(19) 0.0014(2) -0.12178(16) 0.0306(7) Uani 1 1 d . . .
H12 H 0.3496 -0.0470 -0.1595 0.037 Uiso 1 1 calc R . .
O13 O 0.34966(14) -0.09633(16) -0.02320(12) 0.0397(6) Uani 1 1 d . . .
C14 C 0.3724(2) -0.1191(3) 0.05914(18) 0.0415(8) Uani 1 1 d . . .
H14A H 0.4335 -0.1024 0.0868 0.050 Uiso 1 1 calc R . .
H14B H 0.3673 -0.1858 0.0641 0.050 Uiso 1 1 calc R . .
O15 O 0.32075(14) -0.07550(17) 0.09829(12) 0.0412(6) Uani 1 1 d . . .
C16 C 0.24255(19) -0.1145(2) 0.09060(16) 0.0298(7) Uani 1 1 d . . .
C17 C 0.2084(2) -0.0941(2) 0.15153(16) 0.0302(7) Uani 1 1 d . . .
H17 H 0.2382 -0.0533 0.1936 0.036 Uiso 1 1 calc R . .
C18 C 0.13182(18) -0.1326(2) 0.15126(16) 0.0255(6) Uani 1 1 d . . .
C19 C 0.0990(2) -0.1111(3) 0.21985(18) 0.0379(8) Uani 1 1 d . . .
O20 O 0.03211(15) -0.15253(17) 0.22154(13) 0.0414(6) Uani 1 1 d . . .
O21 O 0.1389(2) -0.0575(3) 0.27202(18) 0.0440(13) Uani 1 1 d . . .
C22 C 0.08810(18) -0.1924(2) 0.08956(15) 0.0256(6) Uani 1 1 d . . .
H22 H 0.0369 -0.2215 0.0907 0.031 Uiso 1 1 calc R . .
C23 C 0.11969(18) -0.2094(2) 0.02608(16) 0.0259(6) Uani 1 1 d . . .
C24 C 0.07068(19) -0.2687(2) -0.04378(16) 0.0293(7) Uani 1 1 d . . .
O25 O 0.09004(14) -0.26422(16) -0.10789(11) 0.0371(5) Uani 1 1 d . . .
O26 O 0.01092(15) -0.31900(17) -0.03897(12) 0.0397(6) Uani 1 1 d . . .
C27 C 0.19749(19) -0.1709(2) 0.02688(16) 0.0302(7) Uani 1 1 d . . .
H27 H 0.2196 -0.1832 -0.0158 0.036 Uiso 1 1 calc R . .
N28 N 0.53098(18) 0.02279(19) -0.34727(15) 0.0368(6) Uani 1 1 d . . .
C29 C 0.5502(2) -0.0276(2) -0.27947(19) 0.0422(8) Uani 1 1 d . . .
H29 H 0.5176 -0.0176 -0.2445 0.051 Uiso 1 1 calc R . .
C30 C 0.6138(2) -0.0925(2) -0.25744(18) 0.0403(8) Uani 1 1 d . . .
H30 H 0.6245 -0.1258 -0.2086 0.048 Uiso 1 1 calc R . .
C31 C 0.6622(2) -0.1087(2) -0.30771(18) 0.0360(7) Uani 1 1 d . . .
C32 C 0.6396(2) -0.0606(2) -0.37993(18) 0.0394(8) Uani 1 1 d . . .
H32 H 0.6690 -0.0717 -0.4175 0.047 Uiso 1 1 calc R . .
C33 C 0.5752(2) 0.0026(2) -0.39704(18) 0.0397(8) Uani 1 1 d . . .
H33 H 0.5609 0.0341 -0.4472 0.048 Uiso 1 1 calc R . .
C34 C 0.7395(2) -0.1694(2) -0.28107(18) 0.0336(7) Uani 1 1 d . . .
C35 C 0.7456(2) -0.2388(2) -0.22577(19) 0.0395(8) Uani 1 1 d . . .
H35 H 0.6990 -0.2507 -0.2064 0.047 Uiso 1 1 calc R . .
C36 C 0.8194(2) -0.2903(3) -0.1992(2) 0.0416(8) Uani 1 1 d . . .
H36 H 0.8218 -0.3380 -0.1618 0.050 Uiso 1 1 calc R . .
N37 N 0.88852(17) -0.27748(19) -0.22283(15) 0.0358(6) Uani 1 1 d . . .
C38 C 0.8816(2) -0.2112(3) -0.2775(2) 0.0458(9) Uani 1 1 d . . .
H38 H 0.9285 -0.2012 -0.2968 0.055 Uiso 1 1 calc R . .
C39 C 0.8096(3) -0.1574(3) -0.3069(2) 0.0490(10) Uani 1 1 d . . .
H39 H 0.8080 -0.1113 -0.3454 0.059 Uiso 1 1 calc R . .
N40 N 0.59873(16) 0.21085(18) -0.29616(14) 0.0312(6) Uani 1 1 d . . .
C41 C 0.6595(2) 0.2081(2) -0.33148(17) 0.0338(7) Uani 1 1 d . . .
H41 H 0.6510 0.1689 -0.3766 0.041 Uiso 1 1 calc R . .
C42 C 0.73444(19) 0.2598(2) -0.30535(17) 0.0303(7) Uani 1 1 d . . .
H42 H 0.7762 0.2552 -0.3319 0.036 Uiso 1 1 calc R . .
C43 C 0.74769(19) 0.3185(2) -0.23981(17) 0.0293(7) Uani 1 1 d . . .
C44 C 0.6849(2) 0.3195(2) -0.20228(17) 0.0336(7) Uani 1 1 d . . .
H44 H 0.6922 0.3574 -0.1565 0.040 Uiso 1 1 calc R . .
C45 C 0.6121(2) 0.2656(2) -0.23156(17) 0.0333(7) Uani 1 1 d . . .
H45 H 0.5701 0.2674 -0.2051 0.040 Uiso 1 1 calc R . .
C46 C 0.82162(19) 0.3825(2) -0.21531(17) 0.0300(7) Uani 1 1 d . . .
C47 C 0.8464(2) 0.4283(2) -0.14134(17) 0.0336(7) Uani 1 1 d . . .
H47 H 0.8215 0.4124 -0.1013 0.040 Uiso 1 1 calc R . .
C48 C 0.9067(2) 0.4965(2) -0.12648(17) 0.0329(7) Uani 1 1 d . . .
H48 H 0.9223 0.5268 -0.0757 0.040 Uiso 1 1 calc R . .
N49 N 0.94464(17) 0.52242(18) -0.17987(14) 0.0328(6) Uani 1 1 d . . .
C50 C 0.9259(2) 0.4735(2) -0.24879(19) 0.0422(8) Uani 1 1 d . . .
H50 H 0.9556 0.4873 -0.2856 0.051 Uiso 1 1 calc R . .
C51 C 0.8663(2) 0.4050(2) -0.26814(19) 0.0420(8) Uani 1 1 d . . .
H51 H 0.8552 0.3727 -0.3175 0.050 Uiso 1 1 calc R . .
O52 O 0.34076(15) 0.10568(19) -0.42311(13) 0.0480(6) Uani 1 1 d . . .
H52A H 0.3323 0.0799 -0.3795 0.072 Uiso 1 1 d R . .
H52B H 0.3055 0.1536 -0.4419 0.072 Uiso 1 1 d R . .
S53 S 0.21669(6) 0.14874(8) 0.02846(6) 0.0517(3) Uani 1 1 d . . .
O54 O 0.21463(17) 0.2507(2) 0.02121(16) 0.0584(7) Uani 1 1 d . . .
C55 C 0.1215(3) 0.1152(3) 0.0504(3) 0.0652(12) Uani 1 1 d . . .
H55A H 0.1291 0.1288 0.1072 0.098 Uiso 1 1 calc R . .
H55B H 0.1120 0.0497 0.0409 0.098 Uiso 1 1 calc R . .
H55C H 0.0716 0.1487 0.0152 0.098 Uiso 1 1 calc R . .
C56 C 0.1834(3) 0.1071(4) -0.0730(2) 0.0682(12) Uani 1 1 d . . .
H56A H 0.2267 0.1233 -0.0980 0.102 Uiso 1 1 calc R . .
H56B H 0.1279 0.1343 -0.1040 0.102 Uiso 1 1 calc R . .
H56C H 0.1775 0.0407 -0.0726 0.102 Uiso 1 1 calc R . .
O57 O 0.08422(18) 0.36904(19) -0.05843(15) 0.0564(7) Uani 1 1 d . . .
H57A H 0.1385 0.3474 -0.0387 0.085 Uiso 1 1 d R . .
H57B H 0.0515 0.3512 -0.0288 0.085 Uiso 1 1 d R . .
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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O1 Zn1 N28 99.77(9) . . ?
O1 Zn1 O8 98.49(8) . 4_565 ?
N28 Zn1 O8 161.55(9) . 4_565 ?
O1 Zn1 N40 94.55(9) . . ?
N28 Zn1 N40 88.85(10) . . ?
O8 Zn1 N40 87.09(9) 4_565 . ?
O1 Zn1 O52 91.81(8) . . ?
N28 Zn1 O52 95.59(10) . . ?
O8 Zn1 O52 86.44(10) 4_565 . ?
N40 Zn1 O52 171.53(9) . . ?
O1 Zn1 O9 158.42(9) . 4_565 ?
N28 Zn1 O9 101.72(9) . 4_565 ?
O8 Zn1 O9 60.17(8) 4_565 4_565 ?
N40 Zn1 O9 87.84(8) . 4_565 ?
O52 Zn1 O9 84.20(8) . 4_565 ?
O1 Zn1 C7 128.55(10) . 4_565 ?
N28 Zn1 C7 131.68(10) . 4_565 ?
O8 Zn1 C7 30.13(9) 4_565 4_565 ?
N40 Zn1 C7 87.19(9) . 4_565 ?
O52 Zn1 C7 84.47(10) . 4_565 ?
O9 Zn1 C7 30.04(9) 4_565 4_565 ?
O20 Zn2 O25 99.90(9) 4 . ?
O20 Zn2 N49 105.35(9) 4 1_445 ?
O25 Zn2 N49 146.11(9) . 1_445 ?
O20 Zn2 N37 94.38(10) 4 1_455 ?
O25 Zn2 N37 104.18(10) . 1_455 ?
N49 Zn2 N37 96.13(10) 1_445 1_455 ?
O20 Zn2 O26 158.42(8) 4 . ?
O25 Zn2 O26 58.53(8) . . ?
N49 Zn2 O26 94.89(9) 1_445 . ?
N37 Zn2 O26 90.76(9) 1_455 . ?
O20 Zn2 C24 129.32(10) 4 . ?
O25 Zn2 C24 29.42(9) . . ?
N49 Zn2 C24 121.41(10) 1_445 . ?
N37 Zn2 C24 98.68(10) 1_455 . ?
O26 Zn2 C24 29.11(8) . . ?
C3 O1 Zn1 124.86(18) . . ?
O2 C3 O1 125.2(3) . . ?
O2 C3 C4 117.8(3) . . ?
O1 C3 C4 117.0(3) . . ?
C5 C4 C12 120.4(3) . . ?
C5 C4 C3 121.6(3) . . ?
C12 C4 C3 118.0(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C10 120.1(3) . . ?
C5 C6 C7 121.3(3) . . ?
C10 C6 C7 118.6(3) . . ?
O9 C7 O8 121.7(3) . . ?
O9 C7 C6 120.0(3) . . ?
O8 C7 C6 118.3(3) . . ?
O9 C7 Zn1 63.20(16) . 4_566 ?
O8 C7 Zn1 58.48(16) . 4_566 ?
C6 C7 Zn1 176.4(2) . 4_566 ?
C7 O8 Zn1 91.4(2) . 4_566 ?
C7 O9 Zn1 86.77(17) . 4_566 ?
C11 C10 C6 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C6 C10 H10 120.2 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 O13 124.3(3) . . ?
C12 C11 O13 115.2(3) . . ?
C11 C12 C4 119.9(3) . . ?
C11 C12 H12 120.0 . . ?
C4 C12 H12 120.0 . . ?
C11 O13 C14 117.1(3) . . ?
O13 C14 O15 113.1(3) . . ?
O13 C14 H14A 109.0 . . ?
O15 C14 H14A 109.0 . . ?
O13 C14 H14B 109.0 . . ?
O15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 O15 C14 117.3(3) . . ?
O15 C16 C27 124.1(3) . . ?
O15 C16 C17 115.9(3) . . ?
C27 C16 C17 120.0(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C22 119.8(3) . . ?
C17 C18 C19 118.7(3) . . ?
C22 C18 C19 121.5(3) . . ?
O21 C19 O20 123.3(3) . . ?
O21 C19 C18 119.1(3) . . ?
O20 C19 C18 117.5(3) . . ?
C19 O20 Zn2 117.5(2) . 4_556 ?
C23 C22 C18 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
C27 C23 C22 120.1(3) . . ?
C27 C23 C24 119.1(3) . . ?
C22 C23 C24 120.8(3) . . ?
O26 C24 O25 121.5(3) . . ?
O26 C24 C23 120.6(3) . . ?
O25 C24 C23 117.9(3) . . ?
O26 C24 Zn2 70.04(16) . . ?
O25 C24 Zn2 51.51(14) . . ?
C23 C24 Zn2 169.3(2) . . ?
C24 O25 Zn2 99.07(19) . . ?
C24 O26 Zn2 80.84(16) . . ?
C23 C27 C16 119.5(3) . . ?
C23 C27 H27 120.2 . . ?
C16 C27 H27 120.2 . . ?
C33 N28 C29 115.6(3) . . ?
C33 N28 Zn1 121.0(2) . . ?
C29 N28 Zn1 119.7(2) . . ?
N28 C29 C30 124.4(3) . . ?
N28 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 117.0(3) . . ?
C32 C31 C34 122.1(3) . . ?
C30 C31 C34 120.7(3) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
N28 C33 C32 123.8(3) . . ?
N28 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C39 C34 C35 116.6(3) . . ?
C39 C34 C31 122.4(3) . . ?
C35 C34 C31 120.9(3) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
N37 C36 C35 124.0(3) . . ?
N37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 N37 C38 116.1(3) . . ?
C36 N37 Zn2 123.0(2) . 1_655 ?
C38 N37 Zn2 120.8(2) . 1_655 ?
N37 C38 C39 122.9(3) . . ?
N37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C41 N40 C45 117.9(3) . . ?
C41 N40 Zn1 122.3(2) . . ?
C45 N40 Zn1 118.8(2) . . ?
N40 C41 C42 123.2(3) . . ?
N40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 117.1(3) . . ?
C42 C43 C46 121.3(3) . . ?
C44 C43 C46 121.3(3) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N40 C45 C44 122.2(3) . . ?
N40 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C51 C46 C47 116.4(3) . . ?
C51 C46 C43 121.2(3) . . ?
C47 C46 C43 122.2(3) . . ?
C48 C47 C46 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
N49 C48 C47 123.4(3) . . ?
N49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C48 N49 C50 116.8(3) . . ?
C48 N49 Zn2 123.8(2) . 1_665 ?
C50 N49 Zn2 117.7(2) . 1_665 ?
N49 C50 C51 123.1(3) . . ?
N49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C46 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
Zn1 O52 H52A 92.5 . . ?
Zn1 O52 H52B 110.8 . . ?
H52A O52 H52B 112.1 . . ?
O54 S53 C56 105.5(2) . . ?
O54 S53 C55 107.1(2) . . ?
C56 S53 C55 96.8(2) . . ?
S53 C55 H55A 109.5 . . ?
S53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
S53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
S53 C56 H56A 109.5 . . ?
S53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A O57 H57B 112.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0332(19) . ?
Zn1 N28 2.119(3) . ?
Zn1 O8 2.139(2) 4_565 ?
Zn1 N40 2.171(3) . ?
Zn1 O52 2.206(2) . ?
Zn1 O9 2.242(2) 4_565 ?
Zn1 C7 2.508(3) 4_565 ?
Zn2 O20 1.995(2) 4 ?
Zn2 O25 2.017(2) . ?
Zn2 N49 2.050(3) 1_445 ?
Zn2 N37 2.116(3) 1_455 ?
Zn2 O26 2.423(2) . ?
Zn2 C24 2.545(3) . ?
O1 C3 1.272(4) . ?
O2 C3 1.255(4) . ?
C3 C4 1.509(4) . ?
C4 C5 1.385(4) . ?
C4 C12 1.389(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C10 1.399(4) . ?
C6 C7 1.504(4) . ?
C7 O9 1.257(4) . ?
C7 O8 1.259(3) . ?
C7 Zn1 2.508(3) 4_566 ?
O8 Zn1 2.139(2) 4_566 ?
O9 Zn1 2.242(2) 4_566 ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 O13 1.393(4) . ?
C12 H12 0.9500 . ?
O13 C14 1.404(4) . ?
C14 O15 1.410(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C16 1.373(3) . ?
C16 C27 1.390(4) . ?
C16 C17 1.392(4) . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C22 1.393(4) . ?
C18 C19 1.505(4) . ?
C19 O21 1.219(4) . ?
C19 O20 1.266(4) . ?
O20 Zn2 1.995(2) 4_556 ?
C22 C23 1.397(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.394(4) . ?
C23 C24 1.500(4) . ?
C24 O26 1.254(4) . ?
C24 O25 1.266(3) . ?
C27 H27 0.9500 . ?
N28 C33 1.340(4) . ?
N28 C29 1.345(4) . ?
C29 C30 1.372(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 C34 1.494(5) . ?
C32 C33 1.365(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.382(5) . ?
C34 C35 1.387(5) . ?
C35 C36 1.374(5) . ?
C35 H35 0.9500 . ?
C36 N37 1.346(4) . ?
C36 H36 0.9500 . ?
N37 C38 1.344(4) . ?
N37 Zn2 2.116(3) 1_655 ?
C38 C39 1.374(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 C41 1.339(4) . ?
N40 C45 1.346(4) . ?
C41 C42 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(4) . ?
C43 C46 1.483(4) . ?
C44 C45 1.385(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.398(4) . ?
C46 C47 1.395(4) . ?
C47 C48 1.372(4) . ?
C47 H47 0.9500 . ?
C48 N49 1.340(4) . ?
C48 H48 0.9500 . ?
N49 C50 1.350(4) . ?
N49 Zn2 2.050(3) 1_665 ?
C50 C51 1.366(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
O52 H52A 0.9035 . ?
O52 H52B 0.9022 . ?
S53 O54 1.504(3) . ?
S53 C56 1.784(4) . ?
S53 C55 1.799(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O57 H57A 0.9019 . ?
O57 H57B 0.9008 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O52 H52A O2 0.90 1.70 2.589(3) 167 .
O52 H52B O54 0.90 2.00 2.892(4) 172 4_565
O57 H57A O54 0.90 1.95 2.753(4) 147 .
O57 H57B O26 0.90 1.87 2.768(3) 176 3
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 0.299 -0.098 0.503 56 19 ' '
2 0.701 0.097 0.497 56 19 ' '
3 0.970 0.042 0.083 9 1 ' '
4 0.700 0.402 0.997 56 19 ' '
5 0.970 0.458 0.583 9 1 ' '
6 0.299 0.597 1.003 56 19 ' '
7 0.030 0.542 0.417 9 1 ' '
8 0.030 0.958 0.917 9 1 ' '
