#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105170.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_7105170
loop_
_publ_author_name
'Kishan, Motkuri Radha'
'Tian, Jian'
'Thallapally, Praveen K'
'Fernandez, Carlos A'
'Dalgarno, Scott J'
'Warren, John E'
'McGrail, B Peter'
'Atwood, Jerry L'
_publ_section_title
;
 Flexible metal-organic supramolecular isomers for gas separation.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              538
_journal_page_last               540
_journal_paper_doi               10.1039/b913910a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C45 H52 N4 O17 Zn2'
_chemical_formula_weight         1051.65
_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                96.641(3)
_cell_angle_beta                 91.231(2)
_cell_angle_gamma                104.221(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9314(14)
_cell_length_b                   12.382(2)
_cell_length_c                   27.738(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2289.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Apex II CCD camera on D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        22.15
_diffrn_reflns_theta_max         22.15
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1(Bruker-Nonius-2004)
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0002P)²+66.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                5770
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913910a.txt
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105170
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70347(17) 0.57231(10) 0.50363(4) 0.0141(3) Uani 1 1 d . . .
Zn2 Zn 0.9889(2) 1.36483(12) 0.00899(5) 0.0310(4) Uani 1 1 d . . .
O1 O 0.9865(11) 0.6560(7) 0.5079(3) 0.0293(19) Uani 1 1 d . . .
O2 O 0.5739(12) 0.6463(9) 0.4556(4) 0.049(3) Uani 1 1 d . . .
O3 O 0.2674(12) 0.5432(8) 0.4519(4) 0.044(3) Uani 1 1 d . . .
O4 O 0.2062(11) 0.8873(6) 0.3028(3) 0.0258(18) Uani 1 1 d . . .
O5 O -0.2043(11) 1.0483(6) 0.2932(3) 0.0233(17) Uani 1 1 d . . .
O6 O -0.2720(14) 1.4540(8) 0.4475(4) 0.050(3) Uani 1 1 d . . .
O7 O -0.5807(12) 1.3500(8) 0.4418(3) 0.041(2) Uani 1 1 d . . .
O8 O -0.1338(10) 0.8192(6) 0.1768(3) 0.0215(17) Uani 1 1 d . . .
O9 O -0.7317(12) 0.4470(7) 0.0326(3) 0.036(2) Uani 1 1 d . . .
O10 O -0.9194(12) 0.5667(7) 0.0493(3) 0.032(2) Uani 1 1 d . . .
O11 O 0.1677(11) 1.0569(6) 0.1846(3) 0.0221(17) Uani 1 1 d . . .
O12 O 0.9543(13) 1.2832(8) 0.0821(3) 0.039(2) Uani 1 1 d . . .
O13 O 0.7217(12) 1.3228(7) 0.0379(3) 0.033(2) Uani 1 1 d . . .
O14 O 1.0335(18) 1.2244(8) -0.0266(3) 0.052(3) Uani 1 1 d U . .
O50 O 1.064(6) 1.305(2) 0.2338(12) 0.258(12) Uani 1 1 d U . .
O51 O -0.374(2) 1.6570(11) 0.2554(6) 0.103(5) Uani 1 1 d DU . .
O52 O 1.1554(19) 0.8630(9) 0.5005(5) 0.071(4) Uani 1 1 d . . .
N1 N 1.217(2) 1.1020(10) -0.0413(5) 0.059(3) Uani 1 1 d U . .
N2 N 1.119(7) 1.489(3) 0.2190(14) 0.244(11) Uani 1 1 d DU . .
N3 N -0.424(4) 1.4747(16) 0.2708(7) 0.107(5) Uani 1 1 d U . .
N4 N 1.1448(18) 0.9940(10) 0.4496(5) 0.049(3) Uani 1 1 d . . .
C1 C 0.3982(16) 0.6216(10) 0.4394(4) 0.022(3) Uani 1 1 d . . .
C2 C 0.3431(16) 0.6901(9) 0.4034(4) 0.023(3) Uani 1 1 d . . .
C3 C 0.1467(16) 0.6725(9) 0.3862(4) 0.023(3) Uani 1 1 d . . .
H3 H 0.0461 0.6157 0.3976 0.027 Uiso 1 1 calc R . .
C4 C 0.0950(16) 0.7365(9) 0.3523(4) 0.022(2) Uani 1 1 d . . .
H4 H -0.0401 0.7243 0.3412 0.027 Uiso 1 1 calc R . .
C5 C 0.2400(17) 0.8171(10) 0.3353(4) 0.026(3) Uani 1 1 d . . .
C6 C 0.4383(17) 0.8349(10) 0.3519(5) 0.032(3) Uani 1 1 d . . .
H6 H 0.5392 0.8905 0.3398 0.038 Uiso 1 1 calc R . .
C7 C 0.4873(17) 0.7728(11) 0.3854(5) 0.034(3) Uani 1 1 d . . .
H7 H 0.6224 0.7861 0.3967 0.041 Uiso 1 1 calc R . .
C8 C 0.0133(16) 0.8623(9) 0.2780(4) 0.020(2) Uani 1 1 d . . .
H8A H -0.0914 0.8601 0.3018 0.024 Uiso 1 1 calc R . .
H8B H -0.0136 0.7880 0.2580 0.024 Uiso 1 1 calc R . .
C9 C 0.0119(15) 0.9527(8) 0.2460(4) 0.015(2) Uani 1 1 d . . .
C10 C -0.0086(15) 1.0623(8) 0.2763(4) 0.016(2) Uani 1 1 d . . .
H10A H 0.0895 1.0819 0.3044 0.019 Uiso 1 1 calc R . .
H10B H 0.0201 1.1246 0.2561 0.019 Uiso 1 1 calc R . .
C11 C -0.2395(16) 1.1364(9) 0.3237(4) 0.020(2) Uani 1 1 d . . .
C12 C -0.4379(17) 1.1238(10) 0.3353(4) 0.025(3) Uani 1 1 d . . .
H12 H -0.5381 1.0617 0.3200 0.030 Uiso 1 1 calc R . .
C13 C -0.4878(17) 1.2017(10) 0.3689(4) 0.028(3) Uani 1 1 d . . .
H13 H -0.6228 1.1917 0.3772 0.033 Uiso 1 1 calc R . .
C14 C -0.3476(16) 1.2933(10) 0.3907(4) 0.022(2) Uani 1 1 d . . .
C15 C -0.1491(18) 1.3070(9) 0.3773(4) 0.027(3) Uani 1 1 d . . .
H15 H -0.0498 1.3709 0.3914 0.032 Uiso 1 1 calc R . .
C16 C -0.0975(17) 1.2291(9) 0.3442(4) 0.025(3) Uani 1 1 d . . .
H16 H 0.0369 1.2393 0.3355 0.030 Uiso 1 1 calc R . .
C17 C -0.4022(17) 1.3741(10) 0.4296(4) 0.023(3) Uani 1 1 d . . .
C18 C -0.1760(15) 0.9084(9) 0.2099(4) 0.015(2) Uani 1 1 d . . .
H18A H -0.2963 0.8797 0.2278 0.018 Uiso 1 1 calc R . .
H18B H -0.1985 0.9692 0.1920 0.018 Uiso 1 1 calc R . .
C19 C -0.2904(17) 0.7535(9) 0.1472(4) 0.025(2) Uani 1 1 d U . .
C20 C -0.2522(17) 0.6602(9) 0.1203(4) 0.024(2) Uani 1 1 d U . .
H20 H -0.1249 0.6448 0.1227 0.029 Uiso 1 1 calc R . .
C21 C -0.4045(17) 0.5898(10) 0.0897(4) 0.023(2) Uani 1 1 d U . .
H21 H -0.3824 0.5234 0.0725 0.028 Uiso 1 1 calc R . .
C22 C -0.5840(17) 0.6134(10) 0.0839(4) 0.028(2) Uani 1 1 d U . .
C23 C -0.6177(19) 0.7110(11) 0.1105(5) 0.039(3) Uani 1 1 d U . .
H23 H -0.7428 0.7286 0.1069 0.046 Uiso 1 1 calc R . .
C24 C -0.4683(18) 0.7814(11) 0.1418(5) 0.034(3) Uani 1 1 d U . .
H24 H -0.4893 0.8479 0.1592 0.041 Uiso 1 1 calc R . .
C25 C -0.7550(18) 0.5373(11) 0.0527(4) 0.031(3) Uani 1 1 d . . .
C26 C 0.1992(15) 0.9820(9) 0.2185(4) 0.016(2) Uani 1 1 d . . .
H26A H 0.3147 1.0192 0.2412 0.020 Uiso 1 1 calc R . .
H26B H 0.2257 0.9133 0.2009 0.020 Uiso 1 1 calc R . .
C27 C 0.3289(16) 1.1156(9) 0.1620(4) 0.020(2) Uani 1 1 d . . .
C28 C 0.5210(17) 1.1085(10) 0.1691(4) 0.024(3) Uani 1 1 d . . .
H28 H 0.5530 1.0645 0.1925 0.028 Uiso 1 1 calc R . .
C29 C 0.6689(16) 1.1661(10) 0.1419(4) 0.025(3) Uani 1 1 d . . .
H29 H 0.8025 1.1615 0.1469 0.030 Uiso 1 1 calc R . .
C30 C 0.6236(16) 1.2300(9) 0.1075(4) 0.021(2) Uani 1 1 d . . .
C31 C 0.4276(16) 1.2404(10) 0.1023(4) 0.025(3) Uani 1 1 d . . .
H31 H 0.3952 1.2858 0.0796 0.030 Uiso 1 1 calc R . .
C32 C 0.2824(17) 1.1853(10) 0.1300(4) 0.025(3) Uani 1 1 d . . .
H32 H 0.1508 1.1946 0.1272 0.031 Uiso 1 1 calc R . .
C33 C 0.7778(17) 1.2815(10) 0.0742(4) 0.026(3) Uani 1 1 d . . .
C34 C 1.191(3) 1.2001(11) -0.0230(5) 0.047(3) Uani 1 1 d U . .
H34 H 1.3013 1.2540 -0.0064 0.057 Uiso 1 1 calc R . .
C35 C 1.051(3) 1.0177(13) -0.0676(6) 0.073(5) Uani 1 1 d U . .
H35A H 1.0450 0.9444 -0.0568 0.110 Uiso 1 1 calc R . .
H35B H 1.0720 1.0134 -0.1026 0.110 Uiso 1 1 calc R . .
H35C H 0.9264 1.0389 -0.0611 0.110 Uiso 1 1 calc R . .
C36 C 1.422(4) 1.0802(18) -0.0388(8) 0.099(6) Uani 1 1 d U . .
H36A H 1.5157 1.1451 -0.0205 0.149 Uiso 1 1 calc R . .
H36B H 1.4672 1.0681 -0.0718 0.149 Uiso 1 1 calc R . .
H36C H 1.4169 1.0134 -0.0227 0.149 Uiso 1 1 calc R . .
C50 C 1.148(8) 1.581(3) 0.1987(17) 0.255(14) Uani 1 1 d U . .
H50A H 1.2752 1.5934 0.1830 0.383 Uiso 1 1 calc R . .
H50B H 1.1495 1.6441 0.2235 0.383 Uiso 1 1 calc R . .
H50C H 1.0395 1.5735 0.1743 0.383 Uiso 1 1 calc R . .
C51 C 1.120(9) 1.495(4) 0.2765(19) 0.268(14) Uani 1 1 d U . .
H51A H 0.9833 1.4839 0.2870 0.402 Uiso 1 1 calc R . .
H51B H 1.2000 1.5687 0.2912 0.402 Uiso 1 1 calc R . .
H51C H 1.1780 1.4362 0.2869 0.402 Uiso 1 1 calc R . .
C52 C 1.088(9) 1.379(3) 0.2040(17) 0.250(11) Uani 1 1 d DU . .
H52 H 1.0842 1.3553 0.1701 0.301 Uiso 1 1 calc R . .
C53 C -0.428(5) 1.357(2) 0.2526(10) 0.125(8) Uani 1 1 d U . .
H53A H -0.5599 1.3090 0.2566 0.187 Uiso 1 1 calc R . .
H53B H -0.3271 1.3334 0.2711 0.187 Uiso 1 1 calc R . .
H53C H -0.3990 1.3521 0.2181 0.187 Uiso 1 1 calc R . .
C54 C -0.420(4) 1.503(2) 0.3223(8) 0.108(7) Uani 1 1 d U . .
H54A H -0.3984 1.5844 0.3301 0.162 Uiso 1 1 calc R . .
H54B H -0.3110 1.4789 0.3374 0.162 Uiso 1 1 calc R . .
H54C H -0.5468 1.4649 0.3346 0.162 Uiso 1 1 calc R . .
C55 C -0.393(4) 1.5564(16) 0.2391(9) 0.107(6) Uani 1 1 d DU . .
H55 H -0.3857 1.5356 0.2052 0.128 Uiso 1 1 calc R . .
C56 C 1.037(3) 1.0210(17) 0.4095(7) 0.074(5) Uani 1 1 d . . .
H56A H 0.9240 0.9574 0.3984 0.111 Uiso 1 1 calc R . .
H56B H 1.1261 1.0367 0.3828 0.111 Uiso 1 1 calc R . .
H56C H 0.9882 1.0874 0.4201 0.111 Uiso 1 1 calc R . .
C57 C 1.334(3) 1.0702(16) 0.4718(8) 0.089(7) Uani 1 1 d . . .
H57A H 1.3598 1.0510 0.5042 0.133 Uiso 1 1 calc R . .
H57B H 1.3237 1.1481 0.4744 0.133 Uiso 1 1 calc R . .
H57C H 1.4443 1.0616 0.4513 0.133 Uiso 1 1 calc R . .
C58 C 1.079(3) 0.8948(14) 0.4675(6) 0.058(4) Uani 1 1 d . . .
H58 H 0.9604 0.8456 0.4524 0.070 Uiso 1 1 calc 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
_geom_angle_publ_flag
O1 Zn1 O2 104.2(4) . . ?
O1 Zn1 O7 104.5(3) . 2_576 ?
O2 Zn1 O7 89.6(4) . 2_576 ?
O1 Zn1 O3 96.9(3) . 2_666 ?
O2 Zn1 O3 158.6(4) . 2_666 ?
O7 Zn1 O3 88.6(4) 2_576 2_666 ?
O1 Zn1 O6 96.1(3) . 1_645 ?
O2 Zn1 O6 88.2(5) . 1_645 ?
O7 Zn1 O6 159.1(4) 2_576 1_645 ?
O3 Zn1 O6 86.0(5) 2_666 1_645 ?
O1 Zn1 Zn1 174.4(2) . 2_666 ?
O2 Zn1 Zn1 79.6(3) . 2_666 ?
O7 Zn1 Zn1 79.4(2) 2_576 2_666 ?
O3 Zn1 Zn1 79.0(2) 2_666 2_666 ?
O6 Zn1 Zn1 79.8(3) 1_645 2_666 ?
O14 Zn2 O13 106.7(4) . . ?
O14 Zn2 O9 101.3(4) . 1_765 ?
O13 Zn2 O9 136.8(3) . 1_765 ?
O14 Zn2 O10 97.5(4) . 2_575 ?
O13 Zn2 O10 100.8(3) . 2_575 ?
O9 Zn2 O10 107.4(3) 1_765 2_575 ?
O14 Zn2 O12 90.9(4) . . ?
O13 Zn2 O12 59.4(3) . . ?
O9 Zn2 O12 88.4(3) 1_765 . ?
O10 Zn2 O12 160.1(3) 2_575 . ?
O14 Zn2 C33 99.1(4) . . ?
O13 Zn2 C33 30.3(4) . . ?
O9 Zn2 C33 113.8(4) 1_765 . ?
O10 Zn2 C33 131.1(4) 2_575 . ?
O12 Zn2 C33 29.1(3) . . ?
O14 Zn2 C25 129.2(5) . 1_765 ?
O13 Zn2 C25 116.9(4) . 1_765 ?
O9 Zn2 C25 28.1(4) 1_765 1_765 ?
O10 Zn2 C25 98.5(4) 2_575 1_765 ?
O12 Zn2 C25 89.9(4) . 1_765 ?
C33 Zn2 C25 105.5(4) . 1_765 ?
C1 O2 Zn1 129.1(8) . . ?
C1 O3 Zn1 128.6(7) . 2_666 ?
C5 O4 C8 118.4(8) . . ?
C11 O5 C10 116.7(8) . . ?
C17 O6 Zn1 127.0(8) . 1_465 ?
C17 O7 Zn1 128.0(7) . 2_576 ?
C19 O8 C18 116.7(8) . . ?
C25 O9 Zn2 102.2(8) . 1_345 ?
C25 O10 Zn2 120.8(7) . 2_575 ?
C27 O11 C26 119.1(8) . . ?
C33 O12 Zn2 82.1(7) . . ?
C33 O13 Zn2 97.0(7) . . ?
C34 O14 Zn2 121.6(10) . . ?
C34 N1 C35 119.9(16) . . ?
C34 N1 C36 119.9(15) . . ?
C35 N1 C36 120.0(15) . . ?
C50 N2 C52 137(4) . . ?
C50 N2 C51 120(4) . . ?
C52 N2 C51 104(3) . . ?
C55 N3 C54 122.1(19) . . ?
C55 N3 C53 120(2) . . ?
C54 N3 C53 117(2) . . ?
C58 N4 C56 120.4(14) . . ?
C58 N4 C57 117.3(14) . . ?
C56 N4 C57 122.2(14) . . ?
O2 C1 O3 123.4(11) . . ?
O2 C1 C2 117.8(10) . . ?
O3 C1 C2 118.8(10) . . ?
C3 C2 C7 118.1(10) . . ?
C3 C2 C1 121.1(10) . . ?
C7 C2 C1 120.8(10) . . ?
C2 C3 C4 121.1(10) . . ?
C5 C4 C3 119.5(10) . . ?
C4 C5 O4 124.6(10) . . ?
C4 C5 C6 120.0(10) . . ?
O4 C5 C6 115.3(10) . . ?
C7 C6 C5 120.1(11) . . ?
C6 C7 C2 121.2(11) . . ?
O4 C8 C9 108.2(8) . . ?
C26 C9 C8 112.6(9) . . ?
C26 C9 C10 107.3(8) . . ?
C8 C9 C10 111.1(9) . . ?
C26 C9 C18 110.7(8) . . ?
C8 C9 C18 107.0(8) . . ?
C10 C9 C18 108.1(8) . . ?
O5 C10 C9 110.4(8) . . ?
C16 C11 O5 125.6(10) . . ?
C16 C11 C12 119.7(10) . . ?
O5 C11 C12 114.6(10) . . ?
C13 C12 C11 119.6(10) . . ?
C14 C13 C12 121.6(11) . . ?
C13 C14 C15 118.1(10) . . ?
C13 C14 C17 121.0(10) . . ?
C15 C14 C17 120.9(10) . . ?
C16 C15 C14 120.7(11) . . ?
C11 C16 C15 120.2(11) . . ?
O6 C17 O7 125.7(11) . . ?
O6 C17 C14 118.0(11) . . ?
O7 C17 C14 116.2(10) . . ?
O8 C18 C9 106.0(8) . . ?
C24 C19 O8 122.8(10) . . ?
C24 C19 C20 121.6(10) . . ?
O8 C19 C20 115.4(10) . . ?
C19 C20 C21 118.5(11) . . ?
C22 C21 C20 121.6(11) . . ?
C21 C22 C23 119.0(11) . . ?
C21 C22 C25 123.3(11) . . ?
C23 C22 C25 117.7(11) . . ?
C24 C23 C22 120.2(12) . . ?
C19 C24 C23 119.0(11) . . ?
O9 C25 O10 123.2(11) . . ?
O9 C25 C22 118.0(12) . . ?
O10 C25 C22 118.8(11) . . ?
O9 C25 Zn2 49.7(6) . 1_345 ?
O10 C25 Zn2 74.0(6) . 1_345 ?
C22 C25 Zn2 164.1(10) . 1_345 ?
O11 C26 C9 107.0(8) . . ?
C28 C27 O11 124.8(10) . . ?
C28 C27 C32 120.6(10) . . ?
O11 C27 C32 114.6(10) . . ?
C27 C28 C29 119.6(10) . . ?
C30 C29 C28 120.7(10) . . ?
C29 C30 C31 118.9(10) . . ?
C29 C30 C33 120.8(10) . . ?
C31 C30 C33 120.2(10) . . ?
C32 C31 C30 120.3(10) . . ?
C31 C32 C27 119.7(11) . . ?
O12 C33 O13 121.4(11) . . ?
O12 C33 C30 120.2(11) . . ?
O13 C33 C30 118.5(10) . . ?
O12 C33 Zn2 68.8(6) . . ?
O13 C33 Zn2 52.7(6) . . ?
C30 C33 Zn2 170.7(9) . . ?
O14 C34 N1 122.7(15) . . ?
O50 C52 N2 123(4) . . ?
O51 C55 N3 120(2) . . ?
O52 C58 N4 126.5(16) . . ?
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 1.974(8) . ?
Zn1 O2 2.013(8) . ?
Zn1 O7 2.016(8) 2_576 ?
Zn1 O3 2.037(8) 2_666 ?
Zn1 O6 2.051(8) 1_645 ?
Zn1 Zn1 2.935(2) 2_666 ?
Zn2 O14 1.993(10) . ?
Zn2 O13 2.008(8) . ?
Zn2 O9 2.010(8) 1_765 ?
Zn2 O10 2.013(9) 2_575 ?
Zn2 O12 2.359(9) . ?
Zn2 C33 2.507(11) . ?
Zn2 C25 2.574(11) 1_765 ?
O2 C1 1.241(14) . ?
O3 C1 1.242(14) . ?
O3 Zn1 2.037(8) 2_666 ?
O4 C5 1.376(14) . ?
O4 C8 1.437(12) . ?
O5 C11 1.376(13) . ?
O5 C10 1.421(12) . ?
O6 C17 1.211(14) . ?
O6 Zn1 2.051(8) 1_465 ?
O7 C17 1.263(14) . ?
O7 Zn1 2.016(8) 2_576 ?
O8 C19 1.374(13) . ?
O8 C18 1.443(12) . ?
O9 C25 1.239(15) . ?
O9 Zn2 2.010(8) 1_345 ?
O10 C25 1.284(16) . ?
O10 Zn2 2.013(9) 2_575 ?
O11 C27 1.381(13) . ?
O11 C26 1.443(12) . ?
O12 C33 1.232(15) . ?
O13 C33 1.276(14) . ?
O14 C34 1.209(19) . ?
O50 C52 1.29(4) . ?
O51 C55 1.249(16) . ?
O52 C58 1.201(19) . ?
N1 C34 1.317(19) . ?
N1 C35 1.46(2) . ?
N1 C36 1.51(3) . ?
N2 C50 1.30(4) . ?
N2 C52 1.34(2) . ?
N2 C51 1.59(5) . ?
N3 C55 1.40(3) . ?
N3 C54 1.43(3) . ?
N3 C53 1.47(3) . ?
N4 C58 1.36(2) . ?
N4 C56 1.44(2) . ?
N4 C57 1.49(2) . ?
C1 C2 1.484(16) . ?
C2 C3 1.390(16) . ?
C2 C7 1.390(16) . ?
C3 C4 1.391(16) . ?
C4 C5 1.366(16) . ?
C5 C6 1.397(16) . ?
C6 C7 1.360(17) . ?
C8 C9 1.509(14) . ?
C9 C26 1.507(14) . ?
C9 C10 1.551(14) . ?
C9 C18 1.570(13) . ?
C11 C16 1.370(16) . ?
C11 C12 1.394(16) . ?
C12 C13 1.375(16) . ?
C13 C14 1.368(16) . ?
C14 C15 1.408(16) . ?
C14 C17 1.503(16) . ?
C15 C16 1.372(16) . ?
C19 C24 1.370(17) . ?
C19 C20 1.385(16) . ?
C20 C21 1.390(16) . ?
C21 C22 1.357(17) . ?
C22 C23 1.413(17) . ?
C22 C25 1.504(16) . ?
C23 C24 1.389(17) . ?
C25 Zn2 2.574(11) 1_345 ?
C27 C28 1.367(16) . ?
C27 C32 1.393(16) . ?
C28 C29 1.388(16) . ?
C29 C30 1.385(16) . ?
C30 C31 1.402(16) . ?
C30 C33 1.499(15) . ?
C31 C32 1.372(16) . ?
