#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500706.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_4500706
loop_
_publ_author_name
'Jia, Weiwei'
'Luo, Junhua'
'Zhu, Miaoli'
_publ_section_title
;
 A Molecular Basketwork: Self-Assembly of Coordination Polymers from
 Zn(II) and Biphenyl-3,4′-dicarboxylate Regulated by Different
 Flexible Bridging and Chelating N-Donor Ancillary Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2386
_journal_paper_doi               10.1021/cg200142f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C48 H44 N8 O8 Zn2, H2 O'
_chemical_formula_sum            'C48 H46 N8 O9 Zn2'
_chemical_formula_weight         1009.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.197(4)
_cell_angle_beta                 92.133(3)
_cell_angle_gamma                93.261(4)
_cell_formula_units_Z            2
_cell_length_a                   13.135(3)
_cell_length_b                   13.453(4)
_cell_length_c                   13.510(4)
_cell_measurement_reflns_used    5255
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2115
_cell_measurement_theta_min      3.0024
_cell_volume                     2232.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0385
_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)+(0.0685P)²+0.8320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                6778
_reflns_number_total             7646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200142f_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2232.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.51258(2) 0.96504(3) 0.30381(3) 0.03225(12) Uani 1 1 d .
Zn2 Zn 0.01396(2) 0.70978(2) 1.03143(3) 0.03204(12) Uani 1 1 d .
O1 O 0.43105(15) 0.87684(18) 0.36590(18) 0.0428(5) Uani 1 1 d .
O2 O 0.30748(17) 0.8908(2) 0.2577(2) 0.0539(6) Uani 1 1 d .
O3 O -0.03399(16) 0.65614(17) 0.88019(17) 0.0422(5) Uani 1 1 d .
O4 O 0.11729(17) 0.72889(18) 0.86405(18) 0.0455(5) Uani 1 1 d .
O5 O 0.46855(16) 1.11202(16) 0.34732(17) 0.0400(5) Uani 1 1 d .
O6 O 0.60851(17) 1.13405(17) 0.26810(19) 0.0453(5) Uani 1 1 d .
O7 O 0.80790(16) 1.7608(2) 0.1161(2) 0.0550(7) Uani 1 1 d .
O8 O 0.92715(15) 1.65094(17) 0.11599(18) 0.0415(5) Uani 1 1 d .
N1 N 0.51874(18) 0.89634(19) 0.14588(19) 0.0338(5) Uani 1 1 d .
N2 N 0.58173(18) 0.8252(2) -0.00884(19) 0.0357(6) Uani 1 1 d .
N3 N 0.96985(18) 1.13102(18) -0.0937(2) 0.0342(5) Uani 1 1 d .
N4 N 0.90601(18) 0.97033(19) -0.1878(2) 0.0350(5) Uani 1 1 d .
N5 N 0.65049(18) 0.95400(19) 0.37146(19) 0.0353(5) Uani 1 1 d .
N6 N 0.81346(18) 0.9318(2) 0.3904(2) 0.0390(6) Uani 1 1 d .
N7 N 0.14078(18) 0.64411(19) 1.0602(2) 0.0368(6) Uani 1 1 d .
N8 N 0.2988(2) 0.6054(2) 1.0768(3) 0.0503(7) Uani 1 1 d .
C1 C 0.3386(2) 0.8600(2) 0.3284(2) 0.0344(6) Uani 1 1 d .
C2 C 0.2661(2) 0.8022(2) 0.3775(2) 0.0323(6) Uani 1 1 d .
C3 C 0.2977(2) 0.7780(3) 0.4652(3) 0.0471(8) Uani 1 1 d .
H3 H 0.3659 0.7919 0.4899 0.056 Uiso 1 1 calc R
C4 C 0.2300(3) 0.7341(3) 0.5158(3) 0.0514(9) Uani 1 1 d .
H4 H 0.2533 0.7193 0.5747 0.062 Uiso 1 1 calc R
C5 C 0.1270(2) 0.7109(2) 0.4815(2) 0.0329(6) Uani 1 1 d .
C6 C 0.0979(2) 0.7281(3) 0.3892(2) 0.0387(7) Uani 1 1 d .
H6 H 0.0314 0.7079 0.3603 0.046 Uiso 1 1 calc R
C7 C 0.1657(2) 0.7747(3) 0.3394(2) 0.0396(7) Uani 1 1 d .
H7 H 0.1433 0.7876 0.2791 0.048 Uiso 1 1 calc R
C8 C 0.0525(2) 0.6727(2) 0.5428(2) 0.0331(6) Uani 1 1 d .
C9 C -0.0417(2) 0.6192(3) 0.4977(3) 0.0408(7) Uani 1 1 d .
H9 H -0.0593 0.6078 0.4271 0.049 Uiso 1 1 calc R
C10 C -0.1088(2) 0.5832(3) 0.5563(3) 0.0444(8) Uani 1 1 d .
H10 H -0.1707 0.5473 0.5244 0.053 Uiso 1 1 calc R
C11 C -0.0855(2) 0.5996(2) 0.6617(3) 0.0411(7) Uani 1 1 d .
H11 H -0.1306 0.5736 0.7000 0.049 Uiso 1 1 calc R
C12 C 0.0064(2) 0.6556(2) 0.7099(2) 0.0340(6) Uani 1 1 d .
C13 C 0.0735(2) 0.6905(2) 0.6494(2) 0.0338(6) Uani 1 1 d .
H13 H 0.1349 0.7272 0.6816 0.041 Uiso 1 1 calc R
C14 C 0.0333(2) 0.6822(2) 0.8256(2) 0.0351(7) Uani 1 1 d .
C15 C 0.5323(2) 1.1686(2) 0.3155(2) 0.0334(6) Uani 1 1 d .
C16 C 0.5106(2) 1.2826(2) 0.3372(2) 0.0334(6) Uani 1 1 d .
C17 C 0.4237(2) 1.3253(3) 0.3858(3) 0.0440(8) Uani 1 1 d .
H17 H 0.3785 1.2849 0.4107 0.053 Uiso 1 1 calc R
C18 C 0.4055(3) 1.4285(3) 0.3967(3) 0.0538(9) Uani 1 1 d .
H18 H 0.3464 1.4566 0.4272 0.065 Uiso 1 1 calc R
C19 C 0.4731(3) 1.4908(3) 0.3633(3) 0.0508(9) Uani 1 1 d .
H19 H 0.4587 1.5600 0.3713 0.061 Uiso 1 1 calc R
C20 C 0.5631(2) 1.4513(2) 0.3174(2) 0.0358(7) Uani 1 1 d .
C21 C 0.5788(2) 1.3462(2) 0.3050(2) 0.0336(6) Uani 1 1 d .
H21 H 0.6374 1.3175 0.2738 0.040 Uiso 1 1 calc R
C22 C 0.6382(2) 1.5171(2) 0.2814(2) 0.0343(6) Uani 1 1 d .
C23 C 0.7302(3) 1.4782(3) 0.2414(3) 0.0532(10) Uani 1 1 d .
H23 H 0.7471 1.4125 0.2428 0.064 Uiso 1 1 calc R
C24 C 0.7969(2) 1.5342(3) 0.1997(3) 0.0467(8) Uani 1 1 d .
H24 H 0.8578 1.5061 0.1741 0.056 Uiso 1 1 calc R
C25 C 0.7741(2) 1.6314(2) 0.1956(2) 0.0296(6) Uani 1 1 d .
C26 C 0.6856(2) 1.6735(2) 0.2394(3) 0.0392(7) Uani 1 1 d .
H26 H 0.6703 1.7403 0.2399 0.047 Uiso 1 1 calc R
C27 C 0.6198(2) 1.6177(2) 0.2823(3) 0.0402(7) Uani 1 1 d .
H27 H 0.5616 1.6485 0.3125 0.048 Uiso 1 1 calc R
C28 C 0.8403(2) 1.6868(2) 0.1388(2) 0.0312(6) Uani 1 1 d .
C29 C 0.5996(2) 0.8564(2) 0.0959(2) 0.0372(7) Uani 1 1 d .
H29 H 0.6610 0.8506 0.1292 0.045 Uiso 1 1 calc R
C30 C 0.4462(2) 0.8913(2) 0.0684(2) 0.0375(7) Uani 1 1 d .
H30 H 0.3808 0.9143 0.0802 0.045 Uiso 1 1 calc R
C31 C 0.4838(2) 0.8481(3) -0.0272(3) 0.0427(7) Uani 1 1 d .
H31 H 0.4502 0.8361 -0.0925 0.051 Uiso 1 1 calc R
C32 C 0.6570(2) 0.7808(3) -0.0865(3) 0.0418(7) Uani 1 1 d .
H32A H 0.6238 0.7226 -0.1454 0.050 Uiso 1 1 calc R
H32B H 0.7098 0.7523 -0.0542 0.050 Uiso 1 1 calc R
C33 C 0.7063(2) 0.8627(2) -0.1280(2) 0.0375(7) Uani 1 1 d .
H33A H 0.6548 0.8875 -0.1654 0.045 Uiso 1 1 calc R
H33B H 0.7364 0.9231 -0.0693 0.045 Uiso 1 1 calc R
C34 C 0.7883(2) 0.8132(2) -0.2020(2) 0.0372(7) Uani 1 1 d .
H34A H 0.8421 0.7947 -0.1618 0.045 Uiso 1 1 calc R
H34B H 0.7588 0.7479 -0.2550 0.045 Uiso 1 1 calc R
C35 C 0.8353(2) 0.8834(3) -0.2574(3) 0.0429(7) Uani 1 1 d .
H35A H 0.8718 0.8402 -0.3162 0.052 Uiso 1 1 calc R
H35B H 0.7810 0.9136 -0.2860 0.052 Uiso 1 1 calc R
C36 C 0.8885(2) 1.0736(2) -0.1492(2) 0.0371(7) Uani 1 1 d .
H36 H 0.8274 1.1011 -0.1601 0.044 Uiso 1 1 calc R
C37 C 1.0425(2) 1.0602(2) -0.0970(3) 0.0379(7) Uani 1 1 d .
H37 H 1.1080 1.0779 -0.0647 0.045 Uiso 1 1 calc R
C38 C 1.0037(2) 0.9614(2) -0.1544(3) 0.0412(7) Uani 1 1 d .
H38 H 1.0368 0.8991 -0.1686 0.049 Uiso 1 1 calc R
C39 C 0.7425(2) 0.9670(2) 0.3395(2) 0.0371(7) Uani 1 1 d .
H39 H 0.7562 0.9967 0.2883 0.045 Uiso 1 1 calc R
C40 C 0.6636(2) 0.9084(3) 0.4474(2) 0.0412(7) Uani 1 1 d .
H40 H 0.6120 0.8903 0.4847 0.049 Uiso 1 1 calc R
C41 C 0.7635(2) 0.8943(3) 0.4591(3) 0.0455(8) Uani 1 1 d .
H41 H 0.7930 0.8647 0.5051 0.055 Uiso 1 1 calc R
C42 C 0.9214(2) 0.9231(3) 0.3658(3) 0.0490(8) Uani 1 1 d .
H42A H 0.9290 0.9297 0.2972 0.059 Uiso 1 1 calc R
H42B H 0.9401 0.8529 0.3608 0.059 Uiso 1 1 calc R
C43 C 0.9956(2) 1.0055(3) 0.4461(3) 0.0473(8) Uani 1 1 d .
H43A H 1.0628 1.0006 0.4180 0.057 Uiso 1 1 calc R
H43B H 0.9742 1.0756 0.4546 0.057 Uiso 1 1 calc R
C44 C 0.2368(2) 0.6652(2) 1.0445(3) 0.0438(8) Uani 1 1 d .
H44 H 0.2586 0.7150 1.0148 0.053 Uiso 1 1 calc R
C45 C 0.1419(3) 0.5671(3) 1.1055(3) 0.0475(8) Uani 1 1 d .
H45 H 0.0848 0.5367 1.1260 0.057 Uiso 1 1 calc R
C46 C 0.2392(3) 0.5427(3) 1.1155(3) 0.0569(9) Uani 1 1 d .
H46 H 0.2612 0.4927 1.1433 0.068 Uiso 1 1 calc R
C47 C 0.4100(3) 0.6069(3) 1.0696(4) 0.0733(14) Uani 1 1 d .
H47A H 0.4427 0.6327 1.1403 0.088 Uiso 1 1 calc R
H47B H 0.4313 0.6557 1.0345 0.088 Uiso 1 1 calc R
C48 C 0.4444(2) 0.4999(3) 1.0106(3) 0.0575(10) Uani 1 1 d .
H48A H 0.4047 0.4704 0.9436 0.069 Uiso 1 1 calc R
H48B H 0.4304 0.4537 1.0506 0.069 Uiso 1 1 calc R
O9 O 0.7526(2) 0.0851(3) 0.1110(3) 0.0886(11) Uani 1 1 d .
H9A H 0.7059 0.1000 0.1545 0.133 Uiso 1 1 d R
H9B H 0.7800 0.1425 0.1074 0.133 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'
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'
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 O5 111.68(9) . .
O1 Zn1 N1 112.59(10) . .
O5 Zn1 N1 113.09(9) . .
O1 Zn1 N5 96.98(9) . .
O5 Zn1 N5 113.74(9) . .
N1 Zn1 N5 107.68(10) . .
O8 Zn2 O3 111.95(9) 1_446 .
O8 Zn2 N3 111.08(9) 1_446 2_676
O3 Zn2 N3 113.03(10) . 2_676
O8 Zn2 N7 94.90(9) 1_446 .
O3 Zn2 N7 112.99(10) . .
N3 Zn2 N7 111.59(10) 2_676 .
C1 O1 Zn1 111.66(19) . .
C14 O3 Zn2 109.8(2) . .
C15 O5 Zn1 108.53(19) . .
C28 O8 Zn2 118.95(18) . 1_664
C29 N1 C30 105.6(2) . .
C29 N1 Zn1 125.8(2) . .
C30 N1 Zn1 128.2(2) . .
C29 N2 C31 107.1(2) . .
C29 N2 C32 124.8(3) . .
C31 N2 C32 128.0(3) . .
C36 N3 C37 105.9(2) . .
C36 N3 Zn2 125.8(2) . 2_676
C37 N3 Zn2 127.9(2) . 2_676
C36 N4 C38 107.3(2) . .
C36 N4 C35 126.4(3) . .
C38 N4 C35 126.3(3) . .
C39 N5 C40 105.9(3) . .
C39 N5 Zn1 128.5(2) . .
C40 N5 Zn1 124.3(2) . .
C39 N6 C41 106.8(2) . .
C39 N6 C42 125.5(3) . .
C41 N6 C42 127.3(3) . .
C44 N7 C45 105.9(3) . .
C44 N7 Zn2 129.7(2) . .
C45 N7 Zn2 124.4(2) . .
C44 N8 C46 107.2(3) . .
C44 N8 C47 125.7(3) . .
C46 N8 C47 127.1(3) . .
O2 C1 O1 123.1(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 116.6(3) . .
C7 C2 C3 117.8(3) . .
C7 C2 C1 121.5(3) . .
C3 C2 C1 120.7(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 121.8(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 116.6(3) . .
C6 C5 C8 122.2(3) . .
C4 C5 C8 121.2(3) . .
C7 C6 C5 121.5(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C2 C7 C6 121.1(3) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C13 C8 C9 117.0(3) . .
C13 C8 C5 120.7(3) . .
C9 C8 C5 122.3(3) . .
C10 C9 C8 121.0(3) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 121.1(3) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 119.2(3) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 118.9(3) . .
C13 C12 C14 119.2(3) . .
C11 C12 C14 121.9(3) . .
C8 C13 C12 122.7(3) . .
C8 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
O4 C14 O3 123.2(3) . .
O4 C14 C12 119.6(2) . .
O3 C14 C12 117.2(3) . .
O6 C15 O5 123.5(3) . .
O6 C15 C16 119.4(2) . .
O5 C15 C16 117.1(3) . .
C21 C16 C17 119.1(3) . .
C21 C16 C15 118.4(3) . .
C17 C16 C15 122.4(3) . .
C18 C17 C16 119.1(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 120.8(3) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C21 C20 C19 116.8(3) . .
C21 C20 C22 121.1(3) . .
C19 C20 C22 122.1(3) . .
C16 C21 C20 122.7(3) . .
C16 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C27 C22 C23 116.3(3) . .
C27 C22 C20 122.5(3) . .
C23 C22 C20 121.2(3) . .
C24 C23 C22 122.2(3) . .
C24 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
C25 C24 C23 120.4(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 118.3(3) . .
C24 C25 C28 120.6(2) . .
C26 C25 C28 121.0(2) . .
C25 C26 C27 120.9(3) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C22 121.7(3) . .
C26 C27 H27 119.1 . .
C22 C27 H27 119.1 . .
O7 C28 O8 124.4(3) . .
O7 C28 C25 119.6(2) . .
O8 C28 C25 116.0(2) . .
N1 C29 N2 111.3(3) . .
N1 C29 H29 124.4 . .
N2 C29 H29 124.4 . .
C31 C30 N1 109.7(3) . .
C31 C30 H30 125.1 . .
N1 C30 H30 125.1 . .
C30 C31 N2 106.2(3) . .
C30 C31 H31 126.9 . .
N2 C31 H31 126.9 . .
N2 C32 C33 112.6(3) . .
N2 C32 H32A 109.1 . .
C33 C32 H32A 109.1 . .
N2 C32 H32B 109.1 . .
C33 C32 H32B 109.1 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 109.7(2) . .
C34 C33 H33A 109.7 . .
C32 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
C32 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C35 C34 C33 114.6(3) . .
C35 C34 H34A 108.6 . .
C33 C34 H34A 108.6 . .
C35 C34 H34B 108.6 . .
C33 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
N4 C35 C34 113.3(3) . .
N4 C35 H35A 108.9 . .
C34 C35 H35A 108.9 . .
N4 C35 H35B 108.9 . .
C34 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N3 C36 N4 110.9(3) . .
N3 C36 H36 124.6 . .
N4 C36 H36 124.6 . .
C38 C37 N3 109.3(3) . .
C38 C37 H37 125.4 . .
N3 C37 H37 125.4 . .
C37 C38 N4 106.7(3) . .
C37 C38 H38 126.7 . .
N4 C38 H38 126.7 . .
N5 C39 N6 111.3(3) . .
N5 C39 H39 124.3 . .
N6 C39 H39 124.3 . .
C41 C40 N5 108.9(3) . .
C41 C40 H40 125.5 . .
N5 C40 H40 125.5 . .
C40 C41 N6 107.1(3) . .
C40 C41 H41 126.5 . .
N6 C41 H41 126.5 . .
N6 C42 C43 114.7(3) . .
N6 C42 H42A 108.6 . .
C43 C42 H42A 108.6 . .
N6 C42 H42B 108.6 . .
C43 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
C43 C43 C42 114.9(4) 2_776 .
C43 C43 H43A 108.6 2_776 .
C42 C43 H43A 108.6 . .
C43 C43 H43B 108.6 2_776 .
C42 C43 H43B 108.6 . .
H43A C43 H43B 107.5 . .
N7 C44 N8 111.1(3) . .
N7 C44 H44 124.4 . .
N8 C44 H44 124.4 . .
C46 C45 N7 109.1(3) . .
C46 C45 H45 125.5 . .
N7 C45 H45 125.5 . .
C45 C46 N8 106.7(3) . .
C45 C46 H46 126.7 . .
N8 C46 H46 126.7 . .
N8 C47 C48 112.4(3) . .
N8 C47 H47A 109.1 . .
C48 C47 H47A 109.1 . .
N8 C47 H47B 109.1 . .
C48 C47 H47B 109.1 . .
H47A C47 H47B 107.9 . .
C47 C48 C48 114.1(4) . 2_667
C47 C48 H48A 108.7 . .
C48 C48 H48A 108.7 2_667 .
C47 C48 H48B 108.7 . .
C48 C48 H48B 108.7 2_667 .
H48A C48 H48B 107.6 . .
H9A O9 H9B 108.8 . .
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(2) .
Zn1 O5 1.986(2) .
Zn1 N1 2.018(2) .
Zn1 N5 2.035(2) .
Zn2 O8 1.962(2) 1_446
Zn2 O3 1.982(2) .
Zn2 N3 2.008(2) 2_676
Zn2 N7 2.016(2) .
O1 C1 1.275(3) .
O2 C1 1.232(4) .
O3 C14 1.282(3) .
O4 C14 1.238(4) .
O5 C15 1.282(3) .
O6 C15 1.234(4) .
O7 C28 1.231(3) .
O8 C28 1.271(3) .
O8 Zn2 1.962(2) 1_664
N1 C29 1.319(4) .
N1 C30 1.370(4) .
N2 C29 1.337(4) .
N2 C31 1.373(4) .
N2 C32 1.465(4) .
N3 C36 1.321(4) .
N3 C37 1.377(4) .
N3 Zn2 2.008(2) 2_676
N4 C36 1.342(4) .
N4 C38 1.370(4) .
N4 C35 1.472(4) .
N5 C39 1.320(4) .
N5 C40 1.375(4) .
N6 C39 1.339(4) .
N6 C41 1.370(4) .
N6 C42 1.470(4) .
N7 C44 1.318(4) .
N7 C45 1.373(4) .
N8 C44 1.339(4) .
N8 C46 1.363(5) .
N8 C47 1.466(4) .
C1 C2 1.506(4) .
C2 C7 1.380(4) .
C2 C3 1.388(4) .
C3 C4 1.368(4) .
C3 H3 0.9300 .
C4 C5 1.396(4) .
C4 H4 0.9300 .
C5 C6 1.388(4) .
C5 C8 1.486(4) .
C6 C7 1.382(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.390(4) .
C8 C9 1.399(4) .
C9 C10 1.382(4) .
C9 H9 0.9300 .
C10 C11 1.383(5) .
C10 H10 0.9300 .
C11 C12 1.397(4) .
C11 H11 0.9300 .
C12 C13 1.390(4) .
C12 C14 1.501(4) .
C13 H13 0.9300 .
C15 C16 1.506(4) .
C16 C21 1.387(4) .
C16 C17 1.391(4) .
C17 C18 1.380(5) .
C17 H17 0.9300 .
C18 C19 1.379(4) .
C18 H18 0.9300 .
C19 C20 1.402(4) .
C19 H19 0.9300 .
C20 C21 1.393(4) .
C20 C22 1.492(4) .
C21 H21 0.9300 .
C22 C27 1.384(4) .
C22 C23 1.397(4) .
C23 C24 1.381(4) .
C23 H23 0.9300 .
C24 C25 1.377(4) .
C24 H24 0.9300 .
C25 C26 1.383(4) .
C25 C28 1.508(4) .
C26 C27 1.383(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C29 H29 0.9300 .
C30 C31 1.346(5) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.522(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.519(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.514(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36 0.9300 .
C37 C38 1.345(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.347(4) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.524(5) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C43 1.513(7) 2_776
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44 0.9300 .
C45 C46 1.351(5) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.490(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C48 1.497(6) 2_667
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O9 H9A 0.8501 .
O9 H9B 0.8500 .
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
_geom_hbond_publ_flag
O9 H9B O4 0.85 2.05 2.861(4) 159.4 2_666 y
O9 H9A O6 0.85 1.98 2.828(4) 173.6 1_545 y
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
O5 Zn1 O1 C1 67.5(2) . .
N1 Zn1 O1 C1 -61.0(2) . .
N5 Zn1 O1 C1 -173.5(2) . .
O8 Zn2 O3 C14 -169.48(18) 1_446 .
N3 Zn2 O3 C14 64.2(2) 2_676 .
N7 Zn2 O3 C14 -63.8(2) . .
O1 Zn1 O5 C15 171.95(18) . .
N1 Zn1 O5 C15 -59.8(2) . .
N5 Zn1 O5 C15 63.4(2) . .
O1 Zn1 N1 C29 -108.7(2) . .
O5 Zn1 N1 C29 123.5(2) . .
N5 Zn1 N1 C29 -3.0(3) . .
O1 Zn1 N1 C30 79.0(3) . .
O5 Zn1 N1 C30 -48.8(3) . .
N5 Zn1 N1 C30 -175.3(2) . .
O1 Zn1 N5 C39 156.9(3) . .
O5 Zn1 N5 C39 -85.7(3) . .
N1 Zn1 N5 C39 40.5(3) . .
O1 Zn1 N5 C40 -8.0(3) . .
O5 Zn1 N5 C40 109.4(2) . .
N1 Zn1 N5 C40 -124.4(2) . .
O8 Zn2 N7 C44 -165.7(3) 1_446 .
O3 Zn2 N7 C44 78.0(3) . .
N3 Zn2 N7 C44 -50.7(3) 2_676 .
O8 Zn2 N7 C45 12.1(3) 1_446 .
O3 Zn2 N7 C45 -104.3(3) . .
N3 Zn2 N7 C45 127.0(3) 2_676 .
Zn1 O1 C1 O2 3.9(4) . .
Zn1 O1 C1 C2 -174.26(19) . .
O2 C1 C2 C7 5.4(5) . .
O1 C1 C2 C7 -176.4(3) . .
O2 C1 C2 C3 -172.5(3) . .
O1 C1 C2 C3 5.6(4) . .
C7 C2 C3 C4 -3.8(5) . .
C1 C2 C3 C4 174.2(3) . .
C2 C3 C4 C5 0.5(6) . .
C3 C4 C5 C6 4.1(5) . .
C3 C4 C5 C8 -174.2(3) . .
C4 C5 C6 C7 -5.6(5) . .
C8 C5 C6 C7 172.7(3) . .
C3 C2 C7 C6 2.4(5) . .
C1 C2 C7 C6 -175.6(3) . .
C5 C6 C7 C2 2.4(5) . .
C6 C5 C8 C13 -157.5(3) . .
C4 C5 C8 C13 20.7(4) . .
C6 C5 C8 C9 21.5(4) . .
C4 C5 C8 C9 -160.3(3) . .
C13 C8 C9 C10 -1.9(5) . .
C5 C8 C9 C10 179.0(3) . .
C8 C9 C10 C11 0.6(5) . .
C9 C10 C11 C12 1.5(5) . .
C10 C11 C12 C13 -2.0(4) . .
C10 C11 C12 C14 176.0(3) . .
C9 C8 C13 C12 1.4(4) . .
C5 C8 C13 C12 -179.6(3) . .
C11 C12 C13 C8 0.6(4) . .
C14 C12 C13 C8 -177.5(3) . .
Zn2 O3 C14 O4 3.7(3) . .
Zn2 O3 C14 C12 -175.28(19) . .
C13 C12 C14 O4 -4.5(4) . .
C11 C12 C14 O4 177.5(3) . .
C13 C12 C14 O3 174.5(3) . .
C11 C12 C14 O3 -3.5(4) . .
Zn1 O5 C15 O6 -1.4(4) . .
Zn1 O5 C15 C16 177.80(19) . .
O6 C15 C16 C21 -1.5(4) . .
O5 C15 C16 C21 179.2(3) . .
O6 C15 C16 C17 177.0(3) . .
O5 C15 C16 C17 -2.3(4) . .
C21 C16 C17 C18 2.7(5) . .
C15 C16 C17 C18 -175.7(3) . .
C16 C17 C18 C19 -2.0(6) . .
C17 C18 C19 C20 -0.3(6) . .
C18 C19 C20 C21 1.8(5) . .
C18 C19 C20 C22 -179.4(3) . .
C17 C16 C21 C20 -1.3(5) . .
C15 C16 C21 C20 177.3(3) . .
C19 C20 C21 C16 -1.0(5) . .
C22 C20 C21 C16 -179.8(3) . .
C21 C20 C22 C27 172.9(3) . .
C19 C20 C22 C27 -5.8(5) . .
C21 C20 C22 C23 -4.9(5) . .
C19 C20 C22 C23 176.4(4) . .
C27 C22 C23 C24 -3.3(6) . .
C20 C22 C23 C24 174.6(3) . .
C22 C23 C24 C25 -0.4(6) . .
C23 C24 C25 C26 3.4(5) . .
C23 C24 C25 C28 -172.7(3) . .
C24 C25 C26 C27 -2.5(5) . .
C28 C25 C26 C27 173.6(3) . .
C25 C26 C27 C22 -1.4(5) . .
C23 C22 C27 C26 4.2(5) . .
C20 C22 C27 C26 -173.7(3) . .
Zn2 O8 C28 O7 -4.0(4) 1_664 .
Zn2 O8 C28 C25 174.83(18) 1_664 .
C24 C25 C28 O7 164.4(3) . .
C26 C25 C28 O7 -11.6(4) . .
C24 C25 C28 O8 -14.5(4) . .
C26 C25 C28 O8 169.5(3) . .
C30 N1 C29 N2 -0.7(3) . .
Zn1 N1 C29 N2 -174.47(19) . .
C31 N2 C29 N1 0.9(3) . .
C32 N2 C29 N1 177.8(3) . .
C29 N1 C30 C31 0.3(3) . .
Zn1 N1 C30 C31 173.8(2) . .
N1 C30 C31 N2 0.3(4) . .
C29 N2 C31 C30 -0.7(3) . .
C32 N2 C31 C30 -177.5(3) . .
C29 N2 C32 C33 -99.2(3) . .
C31 N2 C32 C33 77.0(4) . .
N2 C32 C33 C34 176.1(3) . .
C32 C33 C34 C35 173.9(3) . .
C36 N4 C35 C34 -107.0(3) . .
C38 N4 C35 C34 76.3(4) . .
C33 C34 C35 N4 74.3(3) . .
C37 N3 C36 N4 -0.2(3) . .
Zn2 N3 C36 N4 174.02(19) 2_676 .
C38 N4 C36 N3 0.4(3) . .
C35 N4 C36 N3 -176.9(3) . .
C36 N3 C37 C38 -0.1(3) . .
Zn2 N3 C37 C38 -174.1(2) 2_676 .
N3 C37 C38 N4 0.3(4) . .
C36 N4 C38 C37 -0.4(3) . .
C35 N4 C38 C37 176.8(3) . .
C40 N5 C39 N6 0.3(3) . .
Zn1 N5 C39 N6 -166.8(2) . .
C41 N6 C39 N5 -0.1(4) . .
C42 N6 C39 N5 172.7(3) . .
C39 N5 C40 C41 -0.4(4) . .
Zn1 N5 C40 C41 167.4(2) . .
N5 C40 C41 N6 0.3(4) . .
C39 N6 C41 C40 -0.1(4) . .
C42 N6 C41 C40 -172.8(3) . .
C39 N6 C42 C43 107.5(4) . .
C41 N6 C42 C43 -81.1(4) . .
N6 C42 C43 C43 67.1(5) . 2_776
C45 N7 C44 N8 0.3(4) . .
Zn2 N7 C44 N8 178.4(2) . .
C46 N8 C44 N7 -0.1(4) . .
C47 N8 C44 N7 178.9(3) . .
C44 N7 C45 C46 -0.4(4) . .
Zn2 N7 C45 C46 -178.6(3) . .
N7 C45 C46 N8 0.4(4) . .
C44 N8 C46 C45 -0.2(4) . .
C47 N8 C46 C45 -179.2(4) . .
C44 N8 C47 C48 -123.9(4) . .
C46 N8 C47 C48 54.9(6) . .
N8 C47 C48 C48 172.7(5) . 2_667
