#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:22:00 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/29/4132952.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_4132952
loop_
_publ_author_name
'Rao, Koya Prabhakara'
'Higuchi, Masakazu'
'Suryachandram, Jettiboina'
'Kitagawa, Susumu'
_publ_section_title
;
 Temperature-Stable Compelled Composite Superhydrophobic Porous
 Coordination Polymers Achieved via an Unattainable de Novo Synthetic
 Method.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13786
_journal_page_last               13792
_journal_paper_doi               10.1021/jacs.8b07577
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C71 H79 N5 Ni2 O23 Zn2'
_chemical_formula_weight         1618.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.594(5)
_cell_angle_beta                 90.371(4)
_cell_angle_gamma                110.500(3)
_cell_formula_units_Z            2
_cell_length_a                   12.270(3)
_cell_length_b                   14.116(4)
_cell_length_c                   23.055(6)
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.3737
_cell_measurement_theta_min      1.7782
_cell_volume                     3651.1(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34768
_diffrn_reflns_theta_full        31.43
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'Green Color'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flakes
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         19776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0758P)²+11.1405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2647
_reflns_number_gt                11462
_reflns_number_total             19776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b07577_si_002.cif
_cod_data_source_block           '[Zn2Ni2(u3-OH)2(BTMB)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C71H79N5Ni2O23Zn2
_cod_database_code               4132952
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
C1 C 0.4987(6) 0.7383(5) 0.1947(3) 0.0309(15) Uani 1 1 d .
C2 C 0.4523(6) 0.8077(5) 0.1695(3) 0.0278(14) Uani 1 1 d .
C3 C 0.4951(6) 0.9128(5) 0.1912(3) 0.0357(16) Uani 1 1 d .
H3 H 0.5541 0.9413 0.2220 0.043 Uiso 1 1 calc R
C4 C 0.4520(6) 0.9774(6) 0.1682(3) 0.0378(17) Uani 1 1 d .
H4 H 0.4817 1.0486 0.1835 0.045 Uiso 1 1 calc R
C5 C 0.3645(7) 0.9352(6) 0.1221(3) 0.0378(17) Uani 1 1 d .
H5 H 0.3374 0.9787 0.1058 0.045 Uiso 1 1 calc R
C6 C 0.3162(6) 0.8282(5) 0.0998(3) 0.0278(14) Uani 1 1 d .
C7 C 0.3625(6) 0.7665(5) 0.1240(3) 0.0275(13) Uani 1 1 d .
H7 H 0.3324 0.6952 0.1094 0.033 Uiso 1 1 calc R
C8 C 0.2198(6) 0.7832(5) 0.0519(3) 0.0286(14) Uani 1 1 d .
C9 C 0.1376(6) 0.8291(5) 0.0481(3) 0.0305(15) Uani 1 1 d .
H9 H 0.1457 0.8903 0.0750 0.037 Uiso 1 1 calc R
C10 C 0.0427(6) 0.7861(5) 0.0050(3) 0.0304(14) Uani 1 1 d .
C11 C 0.0334(6) 0.6941(5) -0.0346(3) 0.0294(14) Uani 1 1 d .
H11 H -0.0298 0.6636 -0.0631 0.035 Uiso 1 1 calc R
C12 C 0.1153(6) 0.6458(5) -0.0331(3) 0.0289(14) Uani 1 1 d .
C13 C 0.2092(6) 0.6925(5) 0.0105(3) 0.0287(14) Uani 1 1 d .
H13 H 0.2656 0.6628 0.0119 0.034 Uiso 1 1 calc R
C14 C 0.1008(6) 0.5479(5) -0.0756(3) 0.0293(14) Uani 1 1 d .
C15 C 0.1947(6) 0.5290(5) -0.1026(3) 0.0283(14) Uani 1 1 d .
H15 H 0.2691 0.5791 -0.0932 0.034 Uiso 1 1 calc R
C16 C 0.1801(6) 0.4368(5) -0.1434(3) 0.0294(14) Uani 1 1 d .
C17 C 0.0694(6) 0.3613(6) -0.1553(3) 0.0362(16) Uani 1 1 d .
H17 H 0.0583 0.2988 -0.1816 0.043 Uiso 1 1 calc R
C18 C -0.0245(6) 0.3781(6) -0.1285(3) 0.0406(18) Uani 1 1 d .
H18 H -0.0986 0.3271 -0.1373 0.049 Uiso 1 1 calc R
C19 C -0.0093(6) 0.4703(6) -0.0886(3) 0.0344(16) Uani 1 1 d .
H19 H -0.0729 0.4805 -0.0704 0.041 Uiso 1 1 calc R
C20 C 0.2808(6) 0.4187(5) -0.1749(3) 0.0293(14) Uani 1 1 d .
C21 C -0.0458(6) 0.8347(6) 0.0014(3) 0.0343(16) Uani 1 1 d .
C22 C -0.1053(6) 0.8221(5) -0.0527(3) 0.0302(15) Uani 1 1 d .
H22 H -0.0846 0.7878 -0.0872 0.036 Uiso 1 1 calc R
C23 C -0.1955(6) 0.8598(5) -0.0562(3) 0.0281(14) Uani 1 1 d .
C24 C -0.2246(7) 0.9138(6) -0.0057(3) 0.045(2) Uani 1 1 d .
H24 H -0.2851 0.9386 -0.0078 0.054 Uiso 1 1 calc R
C25 C -0.1629(8) 0.9307(7) 0.0478(3) 0.054(2) Uani 1 1 d .
H25 H -0.1800 0.9693 0.0818 0.064 Uiso 1 1 calc R
C26 C -0.0756(7) 0.8906(7) 0.0514(3) 0.049(2) Uani 1 1 d .
H26 H -0.0362 0.9012 0.0881 0.059 Uiso 1 1 calc R
C27 C -0.2627(6) 0.8380(5) -0.1157(3) 0.0327(16) Uani 1 1 d .
C28 C 0.2527(6) 0.3742(5) 0.3275(3) 0.0275(14) Uani 1 1 d .
C29 C 0.1597(5) 0.4034(5) 0.3602(3) 0.0265(13) Uani 1 1 d .
C30 C 0.1862(5) 0.5043(5) 0.3939(3) 0.0271(13) Uani 1 1 d .
H30 H 0.2616 0.5525 0.3966 0.032 Uiso 1 1 calc R
C31 C 0.0994(6) 0.5326(5) 0.4235(3) 0.0282(14) Uani 1 1 d .
C32 C -0.0126(6) 0.4585(6) 0.4193(3) 0.0347(16) Uani 1 1 d .
H32 H -0.0707 0.4763 0.4392 0.042 Uiso 1 1 calc R
C33 C -0.0386(6) 0.3595(6) 0.3862(3) 0.0363(16) Uani 1 1 d .
H33 H -0.1139 0.3113 0.3839 0.044 Uiso 1 1 calc R
C34 C 0.0464(6) 0.3313(6) 0.3564(3) 0.0364(16) Uani 1 1 d .
H34 H 0.0282 0.2644 0.3338 0.044 Uiso 1 1 calc R
C35 C 0.1244(6) 0.6386(5) 0.4592(3) 0.0280(14) Uani 1 1 d .
C36 C 0.2304(6) 0.6937(5) 0.4944(3) 0.0320(15) Uani 1 1 d .
H36 H 0.2871 0.6639 0.4943 0.038 Uiso 1 1 calc R
C37 C 0.2517(6) 0.7920(5) 0.5294(3) 0.0294(14) Uani 1 1 d .
C38 C 0.1684(6) 0.8377(5) 0.5280(3) 0.0339(16) Uani 1 1 d .
H38 H 0.1839 0.9044 0.5502 0.041 Uiso 1 1 calc R
C39 C 0.0619(6) 0.7854(5) 0.4938(3) 0.0328(15) Uani 1 1 d .
C40 C 0.0425(6) 0.6866(5) 0.4596(3) 0.0308(15) Uani 1 1 d .
H40 H -0.0276 0.6515 0.4362 0.037 Uiso 1 1 calc R
C41 C 0.3609(6) 0.8464(5) 0.5705(3) 0.0334(16) Uani 1 1 d .
C42 C 0.3970(6) 0.7928(5) 0.6064(3) 0.0280(14) Uani 1 1 d .
H42 H 0.3546 0.7227 0.6032 0.034 Uiso 1 1 calc R
C43 C 0.4943(6) 0.8411(5) 0.6467(3) 0.0353(16) Uani 1 1 d .
C44 C 0.5588(7) 0.9457(6) 0.6510(4) 0.053(2) Uani 1 1 d .
H44 H 0.6251 0.9789 0.6775 0.063 Uiso 1 1 calc R
C45 C 0.5235(9) 1.0000(7) 0.6154(5) 0.083(4) Uani 1 1 d .
H45 H 0.5666 1.0698 0.6182 0.100 Uiso 1 1 calc R
C46 C 0.4253(8) 0.9516(6) 0.5759(4) 0.060(3) Uani 1 1 d .
H46 H 0.4020 0.9893 0.5529 0.072 Uiso 1 1 calc R
C47 C 0.5327(6) 0.7811(5) 0.6832(3) 0.0308(15) Uani 1 1 d .
C48 C -0.0303(6) 0.8308(5) 0.4946(3) 0.0314(15) Uani 1 1 d .
C49 C -0.1062(6) 0.8073(5) 0.4447(3) 0.0286(14) Uani 1 1 d .
H49 H -0.0947 0.7669 0.4098 0.034 Uiso 1 1 calc R
C50 C -0.2000(6) 0.8427(5) 0.4451(3) 0.0263(13) Uani 1 1 d .
C51 C -0.2167(7) 0.9038(6) 0.4970(3) 0.0401(18) Uani 1 1 d .
H51 H -0.2782 0.9281 0.4982 0.048 Uiso 1 1 calc R
C52 C -0.1408(7) 0.9283(6) 0.5470(3) 0.044(2) Uani 1 1 d .
H52 H -0.1515 0.9692 0.5819 0.053 Uiso 1 1 calc R
C53 C -0.0496(7) 0.8926(6) 0.5456(3) 0.046(2) Uani 1 1 d .
H53 H 0.0005 0.9103 0.5797 0.055 Uiso 1 1 calc R
C54 C -0.2827(6) 0.8121(6) 0.3905(3) 0.0329(15) Uani 1 1 d .
C55 C 0.5587(6) 0.5831(5) 0.4269(3) 0.0324(15) Uani 1 1 d .
H55 H 0.5002 0.6027 0.4132 0.039 Uiso 1 1 calc R
C56 C 0.6913(7) 0.5922(7) 0.5069(3) 0.053(2) Uani 1 1 d .
H56A H 0.7093 0.6249 0.5483 0.079 Uiso 1 1 calc R
H56B H 0.7600 0.6151 0.4860 0.079 Uiso 1 1 calc R
H56C H 0.6652 0.5184 0.5024 0.079 Uiso 1 1 calc R
C57 C 0.5524(8) 0.6869(7) 0.5232(4) 0.054(2) Uani 1 1 d .
H57A H 0.5920 0.7047 0.5621 0.081 Uiso 1 1 calc R
H57B H 0.4705 0.6510 0.5251 0.081 Uiso 1 1 calc R
H57C H 0.5638 0.7489 0.5091 0.081 Uiso 1 1 calc R
C58 C 0.4269(7) 0.3884(6) 0.0664(3) 0.0389(17) Uani 1 1 d .
H58 H 0.4848 0.3665 0.0786 0.047 Uiso 1 1 calc R
C59 C 0.3092(9) 0.4020(8) -0.0129(4) 0.067(3) Uani 1 1 d .
H59A H 0.2990 0.3809 -0.0555 0.101 Uiso 1 1 calc R
H59B H 0.3341 0.4761 -0.0015 0.101 Uiso 1 1 calc R
H59C H 0.2365 0.3714 0.0033 0.101 Uiso 1 1 calc R
C60 C 0.4540(9) 0.3143(8) -0.0342(4) 0.073(3) Uani 1 1 d .
H60A H 0.4218 0.3078 -0.0735 0.110 Uiso 1 1 calc R
H60B H 0.4411 0.2467 -0.0271 0.110 Uiso 1 1 calc R
H60C H 0.5363 0.3533 -0.0307 0.110 Uiso 1 1 calc R
C61 C 0.2032(11) 0.4502(16) 0.2084(6) 0.143(8) Uani 1 1 d .
H61 H 0.1931 0.3880 0.1821 0.171 Uiso 1 1 calc R
C62 C 0.0006(14) 0.3479(10) 0.2009(5) 0.123(6) Uani 1 1 d .
H62A H -0.0700 0.3569 0.2138 0.185 Uiso 1 1 calc R
H62B H 0.0132 0.2954 0.2178 0.185 Uiso 1 1 calc R
H62C H -0.0059 0.3273 0.1583 0.185 Uiso 1 1 calc R
C63 C 0.0761(12) 0.5279(9) 0.2547(5) 0.093(4) Uani 1 1 d .
H63A H -0.0056 0.5082 0.2604 0.139 Uiso 1 1 calc R
H63B H 0.0992 0.5849 0.2350 0.139 Uiso 1 1 calc R
H63C H 0.1202 0.5483 0.2926 0.139 Uiso 1 1 calc R
C64 C 0.7589(13) 1.1231(11) 0.2606(8) 0.112(5) Uani 1 1 d .
H64 H 0.7100 1.1215 0.2914 0.135 Uiso 1 1 calc R
C65 C 0.8043(16) 0.9988(13) 0.3034(7) 0.185(10) Uani 1 1 d .
H65A H 0.8513 0.9566 0.2945 0.278 Uiso 1 1 calc R
H65B H 0.7238 0.9551 0.3018 0.278 Uiso 1 1 calc R
H65C H 0.8287 1.0422 0.3424 0.278 Uiso 1 1 calc R
C66 C 0.900(2) 1.0574(18) 0.2157(8) 0.209(12) Uani 1 1 d .
H66A H 0.9367 1.0096 0.2215 0.313 Uiso 1 1 calc R
H66B H 0.9586 1.1250 0.2191 0.313 Uiso 1 1 calc R
H66C H 0.8590 1.0346 0.1770 0.313 Uiso 1 1 calc R
C67 C 0.2250(12) 0.8243(12) 0.2708(8) 0.113(6) Uani 1 1 d .
H67 H 0.2792 0.8425 0.2432 0.136 Uiso 1 1 calc R
C68 C 0.1333(14) 0.9286(12) 0.2348(7) 0.130(6) Uani 1 1 d .
H68A H 0.0679 0.9501 0.2429 0.195 Uiso 1 1 calc R
H68B H 0.1265 0.8950 0.1937 0.195 Uiso 1 1 calc R
H68C H 0.2043 0.9881 0.2435 0.195 Uiso 1 1 calc R
C69 C 0.0445(13) 0.8286(12) 0.3112(6) 0.135(7) Uani 1 1 d .
H69A H -0.0075 0.8647 0.3074 0.203 Uiso 1 1 calc R
H69B H 0.0781 0.8477 0.3515 0.203 Uiso 1 1 calc R
H69C H 0.0020 0.7552 0.3009 0.203 Uiso 1 1 calc R
C70 C 0.7867(8) 0.5041(11) 0.3188(4) 0.098(5) Uani 1 1 d .
H70A H 0.7876 0.5606 0.3501 0.147 Uiso 1 1 calc R
H70B H 0.8550 0.5256 0.2975 0.147 Uiso 1 1 calc R
H70C H 0.7861 0.4468 0.3354 0.147 Uiso 1 1 calc R
C71 C 0.6200(11) 0.1245(9) 0.0630(5) 0.091(4) Uani 1 1 d .
H71A H 0.7037 0.1489 0.0649 0.136 Uiso 1 1 calc R
H71B H 0.5887 0.0889 0.0230 0.136 Uiso 1 1 calc R
H71C H 0.5925 0.0779 0.0893 0.136 Uiso 1 1 calc R
N1 N 0.5997(5) 0.6199(5) 0.4826(2) 0.0367(14) Uani 1 1 d .
N2 N 0.3970(6) 0.3681(5) 0.0095(3) 0.0440(16) Uani 1 1 d .
N3 N 0.0975(6) 0.4439(7) 0.2199(3) 0.054(2) Uani 1 1 d .
N4 N 0.8178(9) 1.0618(7) 0.2609(4) 0.078(3) Uani 1 1 d .
N5 N 0.1353(7) 0.8555(7) 0.2725(4) 0.074(3) Uani 1 1 d .
O1 O 0.4607(4) 0.6443(4) 0.1711(2) 0.0349(11) Uani 1 1 d .
O2 O 0.5765(4) 0.7819(4) 0.2376(2) 0.0400(13) Uani 1 1 d .
O3 O 0.2537(4) 0.3367(4) -0.2145(2) 0.0381(12) Uani 1 1 d .
O4 O 0.3824(4) 0.4845(4) -0.1605(2) 0.0335(11) Uani 1 1 d .
O5 O -0.2122(5) 0.8180(4) -0.1620(2) 0.0395(12) Uani 1 1 d .
O6 O -0.3640(4) 0.8389(4) -0.1173(2) 0.0441(13) Uani 1 1 d .
O7 O 0.2184(4) 0.2924(4) 0.2877(2) 0.0369(12) Uani 1 1 d .
O8 O 0.3558(4) 0.4342(4) 0.3407(2) 0.0331(11) Uani 1 1 d .
O9 O 0.4799(4) 0.6840(4) 0.6706(2) 0.0365(12) Uani 1 1 d .
O10 O 0.6135(4) 0.8292(4) 0.7241(2) 0.0388(12) Uani 1 1 d .
O11 O -0.2502(4) 0.7684(4) 0.3433(2) 0.0384(12) Uani 1 1 d .
O12 O -0.3753(5) 0.8276(5) 0.3947(2) 0.0490(15) Uani 1 1 d .
O13 O 0.4492(4) 0.3721(4) 0.2197(2) 0.0308(11) Uani 1 1 d D
O14 O 0.5125(4) 0.5756(3) 0.27971(19) 0.0269(9) Uani 1 1 d .
O15 O 0.5933(4) 0.5235(4) 0.3913(2) 0.0344(11) Uani 1 1 d .
O16 O 0.3834(5) 0.4350(4) 0.1051(2) 0.0412(13) Uani 1 1 d .
O17 O 0.2883(5) 0.4870(7) 0.2133(3) 0.080(2) Uani 1 1 d .
O18 O 0.7535(12) 1.1764(9) 0.2324(7) 0.158(6) Uani 1 1 d .
O19 O 0.2389(10) 0.7713(9) 0.3050(7) 0.157(6) Uani 1 1 d .
O20 O 0.6862(4) 0.4736(4) 0.2796(2) 0.0377(12) Uani 1 1 d .
O21 O 0.5827(6) 0.2107(5) 0.0803(4) 0.075(2) Uani 1 1 d .
H21 H 0.5155 0.1902 0.0898 0.112 Uiso 1 1 calc R
O22 O 0.6667(7) 0.3059(5) 0.1976(3) 0.077(2) Uani 1 1 d .
O23 O 0.3999(5) 0.6969(4) 0.3504(3) 0.0539(15) Uani 1 1 d .
Zn1 Zn 0.32283(7) 0.24966(6) 0.23244(3) 0.0290(2) Uani 1 1 d .
Zn2 Zn 0.64442(7) 0.69792(6) 0.27306(3) 0.0297(2) Uani 1 1 d .
Ni3 Ni 0.45388(7) 0.50571(6) 0.19130(3) 0.0251(2) Uani 1 1 d .
Ni4 Ni 0.51671(7) 0.44800(6) 0.30728(3) 0.02345(19) Uani 1 1 d .
H1 H 0.496(5) 0.349(5) 0.202(3) 0.017(17) Uiso 1 1 d 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 C1 O2 125.7(6) . .
O1 C1 C2 118.0(6) . .
O2 C1 C2 116.2(6) . .
C3 C2 C7 118.4(6) . .
C3 C2 C1 121.0(6) . .
C7 C2 C1 120.5(6) . .
C2 C3 C4 121.3(6) . .
C5 C4 C3 119.4(7) . .
C4 C5 C6 121.1(6) . .
C7 C6 C5 117.5(6) . .
C7 C6 C8 121.7(6) . .
C5 C6 C8 120.8(6) . .
C6 C7 C2 122.3(6) . .
C9 C8 C13 119.0(6) . .
C9 C8 C6 120.7(6) . .
C13 C8 C6 120.3(6) . .
C8 C9 C10 122.0(6) . .
C11 C10 C9 117.3(6) . .
C11 C10 C21 120.8(6) . .
C9 C10 C21 121.9(6) . .
C10 C11 C12 122.8(6) . .
C13 C12 C11 117.7(6) . .
C13 C12 C14 121.6(6) . .
C11 C12 C14 120.7(6) . .
C12 C13 C8 121.2(6) . .
C19 C14 C15 118.3(6) . .
C19 C14 C12 119.6(6) . .
C15 C14 C12 122.1(6) . .
C14 C15 C16 121.8(6) . .
C17 C16 C15 118.4(6) . .
C17 C16 C20 119.9(6) . .
C15 C16 C20 121.7(6) . .
C18 C17 C16 120.7(7) . .
C17 C18 C19 120.5(7) . .
C18 C19 C14 120.4(7) . .
O3 C20 O4 125.5(6) . .
O3 C20 C16 115.2(6) . .
O4 C20 C16 119.2(6) . .
C26 C21 C22 117.5(6) . .
C26 C21 C10 122.1(6) . .
C22 C21 C10 120.3(6) . .
C21 C22 C23 121.2(6) . .
C24 C23 C22 120.1(6) . .
C24 C23 C27 120.8(6) . .
C22 C23 C27 119.0(6) . .
C25 C24 C23 119.2(7) . .
C24 C25 C26 120.5(7) . .
C25 C26 C21 121.4(7) . .
O6 C27 O5 123.2(6) . .
O6 C27 C23 119.4(7) . .
O5 C27 C23 117.3(6) . .
O8 C28 O7 125.8(6) . .
O8 C28 C29 117.7(6) . .
O7 C28 C29 116.5(6) . .
C34 C29 C30 119.7(6) . .
C34 C29 C28 120.5(6) . .
C30 C29 C28 119.9(6) . .
C31 C30 C29 120.2(6) . .
C32 C31 C30 118.8(6) . .
C32 C31 C35 119.8(6) . .
C30 C31 C35 121.5(6) . .
C33 C32 C31 121.0(7) . .
C32 C33 C34 120.5(7) . .
C33 C34 C29 119.9(7) . .
C40 C35 C36 117.8(6) . .
C40 C35 C31 120.8(6) . .
C36 C35 C31 121.4(6) . .
C37 C36 C35 121.1(6) . .
C38 C37 C36 119.3(6) . .
C38 C37 C41 120.1(6) . .
C36 C37 C41 120.5(6) . .
C37 C38 C39 121.3(6) . .
C40 C39 C38 118.0(6) . .
C40 C39 C48 120.1(6) . .
C38 C39 C48 121.8(6) . .
C39 C40 C35 122.4(6) . .
C42 C41 C46 118.4(6) . .
C42 C41 C37 119.8(6) . .
C46 C41 C37 121.7(6) . .
C43 C42 C41 121.6(6) . .
C42 C43 C44 119.4(6) . .
C42 C43 C47 120.4(6) . .
C44 C43 C47 120.2(6) . .
C45 C44 C43 119.5(7) . .
C46 C45 C44 120.9(8) . .
C45 C46 C41 120.2(7) . .
O10 C47 O9 124.9(6) . .
O10 C47 C43 118.8(6) . .
O9 C47 C43 116.3(6) . .
C49 C48 C53 117.2(6) . .
C49 C48 C39 120.4(6) . .
C53 C48 C39 122.3(6) . .
C48 C49 C50 122.0(6) . .
C51 C50 C49 119.1(6) . .
C51 C50 C54 120.8(6) . .
C49 C50 C54 120.1(6) . .
C52 C51 C50 119.3(7) . .
C53 C52 C51 120.6(7) . .
C52 C53 C48 121.9(6) . .
O12 C54 O11 125.8(6) . .
O12 C54 C50 118.9(6) . .
O11 C54 C50 115.3(6) . .
O15 C55 N1 124.0(7) . .
O16 C58 N2 124.3(7) . .
O17 C61 N3 152(2) . .
O18 C64 N4 135(2) . .
O19 C67 N5 121.7(17) . .
C55 N1 C56 120.8(6) . .
C55 N1 C57 121.5(7) . .
C56 N1 C57 117.6(6) . .
C58 N2 C59 121.0(7) . .
C58 N2 C60 121.5(8) . .
C59 N2 C60 117.5(7) . .
C61 N3 C63 120.9(13) . .
C61 N3 C62 120.7(13) . .
C63 N3 C62 118.2(10) . .
C64 N4 C65 122.4(15) . .
C64 N4 C66 118.8(14) . .
C65 N4 C66 118.8(14) . .
C67 N5 C69 123.9(15) . .
C67 N5 C68 117.8(13) . .
C69 N5 C68 118.2(12) . .
C1 O1 Ni3 138.6(4) . .
C1 O2 Zn2 119.3(4) . .
C20 O3 Zn2 125.7(5) . 2_665
C20 O4 Ni3 133.1(4) . 2_665
C27 O5 Zn1 112.1(4) . 2_565
C28 O7 Zn1 123.1(4) . .
C28 O8 Ni4 136.4(4) . .
C47 O9 Ni4 141.1(4) . 2_666
C47 O10 Zn1 119.4(4) . 2_666
C54 O11 Zn2 121.8(4) . 1_455
Zn1 O13 Ni4 101.3(2) . .
Zn1 O13 Ni3 133.6(2) . .
Ni4 O13 Ni3 95.79(19) . .
Zn2 O14 Ni4 127.5(2) . .
Zn2 O14 Ni3 102.34(19) . .
Ni4 O14 Ni3 98.14(19) . .
C55 O15 Ni4 125.2(5) . .
C58 O16 Ni3 126.4(5) . .
C61 O17 Ni3 153.0(15) . .
C70 O20 Ni4 123.9(5) . .
O13 Zn1 O5 111.8(2) . 2_565
O13 Zn1 O7 109.6(2) . .
O5 Zn1 O7 99.1(2) 2_565 .
O13 Zn1 O10 109.7(2) . 2_666
O5 Zn1 O10 121.9(2) 2_565 2_666
O7 Zn1 O10 103.3(2) . 2_666
O11 Zn2 O14 116.5(2) 1_655 .
O11 Zn2 O3 103.0(2) 1_655 2_665
O14 Zn2 O3 111.3(2) . 2_665
O11 Zn2 O2 116.3(2) 1_655 .
O14 Zn2 O2 105.0(2) . .
O3 Zn2 O2 104.2(2) 2_665 .
O17 Ni3 O16 87.3(3) . .
O17 Ni3 O1 86.7(3) . .
O16 Ni3 O1 87.23(19) . .
O17 Ni3 O14 88.5(2) . .
O16 Ni3 O14 175.8(2) . .
O1 Ni3 O14 92.52(17) . .
O17 Ni3 O13 92.2(3) . .
O16 Ni3 O13 97.66(19) . .
O1 Ni3 O13 174.92(18) . .
O14 Ni3 O13 82.50(17) . .
O17 Ni3 O4 174.4(3) . 2_665
O16 Ni3 O4 87.2(2) . 2_665
O1 Ni3 O4 94.1(2) . 2_665
O14 Ni3 O4 97.01(17) . 2_665
O13 Ni3 O4 87.51(19) . 2_665
O9 Ni4 O14 176.44(19) 2_666 .
O9 Ni4 O15 86.56(19) 2_666 .
O14 Ni4 O15 96.76(18) . .
O9 Ni4 O8 94.0(2) 2_666 .
O14 Ni4 O8 87.43(18) . .
O15 Ni4 O8 87.86(19) . .
O9 Ni4 O13 93.17(19) 2_666 .
O14 Ni4 O13 83.44(18) . .
O15 Ni4 O13 176.3(2) . .
O8 Ni4 O13 95.80(19) . .
O9 Ni4 O20 87.9(2) 2_666 .
O14 Ni4 O20 90.91(19) . .
O15 Ni4 O20 87.6(2) . .
O8 Ni4 O20 174.95(19) . .
O13 Ni4 O20 88.74(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(8) .
C1 O2 1.265(8) .
C1 C2 1.496(9) .
C2 C3 1.371(9) .
C2 C7 1.394(8) .
C3 C4 1.387(9) .
C4 C5 1.385(9) .
C5 C6 1.398(9) .
C6 C7 1.389(8) .
C6 C8 1.483(9) .
C8 C9 1.386(8) .
C8 C13 1.400(9) .
C9 C10 1.399(9) .
C10 C11 1.396(9) .
C10 C21 1.483(9) .
C11 C12 1.401(9) .
C12 C13 1.399(9) .
C12 C14 1.478(9) .
C14 C19 1.393(10) .
C14 C15 1.394(9) .
C15 C16 1.397(9) .
C16 C17 1.385(10) .
C16 C20 1.508(9) .
C17 C18 1.381(10) .
C18 C19 1.387(10) .
C20 O3 1.260(8) .
C20 O4 1.260(8) .
C21 C26 1.388(10) .
C21 C22 1.390(9) .
C22 C23 1.394(8) .
C23 C24 1.379(9) .
C23 C27 1.515(9) .
C24 C25 1.377(10) .
C25 C26 1.385(10) .
C27 O6 1.248(8) .
C27 O5 1.269(9) .
C28 O8 1.245(8) .
C28 O7 1.259(8) .
C28 C29 1.502(9) .
C29 C34 1.395(10) .
C29 C30 1.402(9) .
C30 C31 1.399(9) .
C31 C32 1.394(9) .
C31 C35 1.480(9) .
C32 C33 1.376(10) .
C33 C34 1.382(10) .
C35 C40 1.395(8) .
C35 C36 1.406(9) .
C36 C37 1.393(9) .
C37 C38 1.389(9) .
C37 C41 1.500(9) .
C38 C39 1.397(9) .
C39 C40 1.394(9) .
C39 C48 1.482(9) .
C41 C42 1.392(8) .
C41 C46 1.396(10) .
C42 C43 1.384(9) .
C43 C44 1.392(10) .
C43 C47 1.487(9) .
C44 C45 1.389(11) .
C45 C46 1.381(11) .
C47 O10 1.262(7) .
C47 O9 1.264(8) .
C48 C49 1.385(8) .
C48 C53 1.391(10) .
C49 C50 1.406(8) .
C50 C51 1.390(9) .
C50 C54 1.503(8) .
C51 C52 1.384(10) .
C52 C53 1.377(10) .
C54 O12 1.231(8) .
C54 O11 1.276(8) .
C55 O15 1.240(8) .
C55 N1 1.309(8) .
C56 N1 1.456(9) .
C57 N1 1.463(9) .
C58 O16 1.238(9) .
C58 N2 1.306(9) .
C59 N2 1.453(11) .
C60 N2 1.468(11) .
C61 O17 0.984(14) .
C61 N3 1.301(12) .
C62 N3 1.438(14) .
C63 N3 1.399(13) .
C64 O18 1.107(18) .
C64 N4 1.309(17) .
C65 N4 1.423(15) .
C66 N4 1.463(19) .
C67 O19 1.239(19) .
C67 N5 1.319(16) .
C68 N5 1.483(16) .
C69 N5 1.427(14) .
C70 O20 1.407(10) .
C71 O21 1.430(12) .
O1 Ni3 2.074(5) .
O2 Zn2 1.960(5) .
O3 Zn2 1.951(5) 2_665
O4 Ni3 2.103(5) 2_665
O5 Zn1 1.957(5) 2_565
O7 Zn1 1.970(5) .
O8 Ni4 2.083(5) .
O9 Ni4 2.042(5) 2_666
O10 Zn1 1.975(5) 2_666
O11 Zn2 1.926(4) 1_455
O13 Zn1 1.952(5) .
O13 Ni4 2.097(4) .
O13 Ni3 2.100(5) .
O14 Zn2 1.944(4) .
O14 Ni4 2.043(4) .
O14 Ni3 2.079(4) .
O15 Ni4 2.053(4) .
O16 Ni3 2.066(5) .
O17 Ni3 2.037(6) .
O20 Ni4 2.109(5) .
Zn1 O5 1.957(5) 2_565
Zn1 O10 1.975(5) 2_666
Zn2 O11 1.926(4) 1_655
Zn2 O3 1.951(5) 2_665
Ni3 O4 2.103(5) 2_665
Ni4 O9 2.042(5) 2_666
