#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208881.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_7208881
loop_
_publ_author_name
'Huang, Sheng-Li'
'Zhang, Long'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Discrepant gas adsorption in isostructural heterometallic coordination
 polymers: strong dependence of metal identity
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              78
_journal_paper_doi               10.1039/c2ce26072g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C41 H71 N11 Ni O19 Zn2'
_chemical_formula_weight         1211.54
_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                91.170(2)
_cell_angle_beta                 94.449(2)
_cell_angle_gamma                113.834(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5109(14)
_cell_length_b                   11.5916(14)
_cell_length_c                   21.717(3)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.24
_cell_volume                     2638.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20238
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        4.36
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12864
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+4.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                10920
_reflns_number_total             12864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_10405a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208881
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 -0.23475(3) 0.19317(3) 0.255912(18) 0.02309(10) Uani 1 1 d .
Zn2 Zn 0.5000 0.5000 0.0000 0.02256(12) Uani 1 2 d S
Zn3 Zn 0.5000 0.5000 0.5000 0.02896(14) Uani 1 2 d S
Ni1 Ni 0.04968(3) -0.08360(3) 0.233129(17) 0.01558(10) Uani 1 1 d .
N1 N 0.1478(2) -0.1970(2) 0.23392(11) 0.0158(4) Uani 1 1 d .
N2 N 0.1979(2) 0.0847(2) 0.21640(11) 0.0170(5) Uani 1 1 d .
N3 N -0.1190(2) -0.2280(2) 0.25390(11) 0.0152(4) Uani 1 1 d .
N4 N -0.4280(3) 0.1200(2) 0.22195(14) 0.0247(5) Uani 1 1 d D
H4' H -0.445(4) 0.188(3) 0.2268(19) 0.030(10) Uiso 1 1 d D
N5 N -0.1994(3) 0.1994(3) 0.16271(15) 0.0291(6) Uani 1 1 d .
H5' H -0.188(3) 0.129(4) 0.1557(17) 0.017(9) Uiso 1 1 d .
N6 N -0.0431(3) 0.2583(3) 0.29023(16) 0.0318(7) Uani 1 1 d .
H6' H -0.016(4) 0.193(4) 0.286(2) 0.031(10) Uiso 1 1 d .
N7 N -0.2712(3) 0.1751(3) 0.34874(14) 0.0270(6) Uani 1 1 d D
H7' H -0.281(4) 0.244(3) 0.362(2) 0.035(11) Uiso 1 1 d D
N8 N 0.6827(2) 0.6020(2) 0.04467(11) 0.0201(5) Uani 1 1 d .
H8' H 0.732(4) 0.664(4) 0.0230(17) 0.017(8) Uiso 1 1 d .
N9 N 0.4292(2) 0.6331(2) 0.02383(12) 0.0214(5) Uani 1 1 d D
H9' H 0.457(5) 0.696(3) -0.0026(19) 0.046(13) Uiso 1 1 d D
N10 N 0.6491(3) 0.5480(3) 0.44277(15) 0.0386(7) Uani 1 1 d D
H10' H 0.608(4) 0.525(4) 0.4050(12) 0.043(13) Uiso 1 1 d D
N11 N 0.4763(4) 0.6679(3) 0.49038(14) 0.0345(7) Uani 1 1 d D
H11' H 0.407(6) 0.660(10) 0.465(4) 0.16(4) Uiso 1 1 d D
O1 O 0.0197(2) -0.1422(2) 0.14077(10) 0.0215(4) Uani 1 1 d .
O2 O 0.0886(3) -0.2396(2) 0.07131(11) 0.0312(5) Uani 1 1 d .
O3 O 0.3763(2) -0.4196(2) 0.32686(11) 0.0306(5) Uani 1 1 d .
O4 O 0.3057(4) -0.3086(4) 0.38636(13) 0.0611(11) Uani 1 1 d .
O5 O 0.1128(2) -0.0089(2) 0.32231(10) 0.0233(4) Uani 1 1 d .
O6 O 0.2080(3) 0.1789(2) 0.37381(11) 0.0340(6) Uani 1 1 d .
O7 O 0.4370(2) 0.4063(2) 0.08830(10) 0.0255(5) Uani 1 1 d .
O8 O 0.3839(3) 0.2047(2) 0.05828(12) 0.0385(6) Uani 1 1 d .
O9 O -0.0671(2) 0.0109(2) 0.23108(11) 0.0238(5) Uani 1 1 d .
O10 O -0.2595(2) -0.0083(2) 0.25353(12) 0.0251(5) Uani 1 1 d .
O11 O -0.3815(2) -0.6358(2) 0.31165(14) 0.0339(6) Uani 1 1 d .
O12 O -0.2176(2) -0.6139(2) 0.25655(13) 0.0291(5) Uani 1 1 d .
O13 O 0.3615(3) 0.4215(3) 0.41756(12) 0.0387(6) Uani 1 1 d D
H13A H 0.368(4) 0.476(4) 0.389(2) 0.031(11) Uiso 1 1 d .
H13B H 0.319(4) 0.349(2) 0.403(2) 0.047(14) Uiso 1 1 d D
C1 C 0.1502(3) -0.2449(3) 0.17761(13) 0.0174(5) Uani 1 1 d .
C2 C 0.2112(3) -0.3237(3) 0.16833(14) 0.0231(6) Uani 1 1 d .
H2 H 0.2129 -0.3551 0.1278 0.028 Uiso 1 1 calc R
C3 C 0.2700(3) -0.3565(3) 0.21893(15) 0.0235(6) Uani 1 1 d .
H3 H 0.3133 -0.4100 0.2135 0.028 Uiso 1 1 calc R
C4 C 0.2648(3) -0.3101(3) 0.27778(14) 0.0201(6) Uani 1 1 d .
C5 C 0.2030(3) -0.2293(3) 0.28308(14) 0.0192(5) Uani 1 1 d .
H5 H 0.1999 -0.1962 0.3230 0.023 Uiso 1 1 calc R
C6 C 0.0806(3) -0.2062(3) 0.12468(14) 0.0199(6) Uani 1 1 d .
C7 C 0.3215(3) -0.3485(3) 0.33490(15) 0.0262(6) Uani 1 1 d .
C8 C 0.2394(3) 0.1646(3) 0.26724(13) 0.0175(5) Uani 1 1 d .
C9 C 0.3272(3) 0.2887(3) 0.26492(14) 0.0257(6) Uani 1 1 d .
H9 H 0.3557 0.3435 0.3012 0.031 Uiso 1 1 calc R
C10 C 0.3726(3) 0.3310(3) 0.20873(15) 0.0250(6) Uani 1 1 d .
H10 H 0.4307 0.4163 0.2059 0.030 Uiso 1 1 calc R
C11 C 0.3330(3) 0.2487(3) 0.15658(13) 0.0186(5) Uani 1 1 d .
C12 C 0.2443(3) 0.1263(3) 0.16263(13) 0.0194(5) Uani 1 1 d .
H12 H 0.2153 0.0696 0.1270 0.023 Uiso 1 1 calc R
C13 C 0.1839(3) 0.1087(3) 0.32641(13) 0.0201(6) Uani 1 1 d .
C14 C 0.3881(3) 0.2900(3) 0.09555(14) 0.0215(6) Uani 1 1 d .
C15 C -0.1451(3) -0.3505(3) 0.26099(13) 0.0171(5) Uani 1 1 d .
H15 H -0.0798 -0.3795 0.2563 0.021 Uiso 1 1 calc R
C16 C -0.2644(3) -0.4368(3) 0.27492(13) 0.0172(5) Uani 1 1 d .
C17 C -0.3585(3) -0.3933(3) 0.28139(13) 0.0182(5) Uani 1 1 d .
H17 H -0.4400 -0.4493 0.2919 0.022 Uiso 1 1 calc R
C18 C -0.3335(3) -0.2676(3) 0.27246(13) 0.0175(5) Uani 1 1 d .
H18 H -0.3979 -0.2368 0.2758 0.021 Uiso 1 1 calc R
C19 C -0.2126(3) -0.1882(2) 0.25862(12) 0.0151(5) Uani 1 1 d .
C20 C -0.1771(3) -0.0499(3) 0.24705(14) 0.0175(5) Uani 1 1 d .
C21 C -0.2903(3) -0.5747(3) 0.28159(15) 0.0212(6) Uani 1 1 d .
C22 C -0.4312(4) 0.0854(4) 0.15605(17) 0.0328(7) Uani 1 1 d .
H22A H -0.5127 0.0777 0.1339 0.039 Uiso 1 1 calc R
H22B H -0.4253 0.0028 0.1517 0.039 Uiso 1 1 calc R
C23 C -0.3204(4) 0.1861(4) 0.12837(18) 0.0380(8) Uani 1 1 d .
H23A H -0.3207 0.1623 0.0843 0.046 Uiso 1 1 calc R
H23B H -0.3290 0.2676 0.1307 0.046 Uiso 1 1 calc R
C24 C -0.0866(4) 0.3120(4) 0.1484(2) 0.0409(9) Uani 1 1 d .
H24A H -0.1017 0.3889 0.1565 0.049 Uiso 1 1 calc R
H24B H -0.0745 0.3065 0.1039 0.049 Uiso 1 1 calc R
C25 C 0.0335(4) 0.3226(4) 0.1869(2) 0.0452(11) Uani 1 1 d .
H25A H 0.0394 0.2398 0.1836 0.054 Uiso 1 1 calc R
H25B H 0.1079 0.3847 0.1684 0.054 Uiso 1 1 calc R
C26 C 0.0445(3) 0.3613(3) 0.2549(2) 0.0408(10) Uani 1 1 d .
H26A H 0.1334 0.3851 0.2728 0.049 Uiso 1 1 calc R
H26B H 0.0245 0.4364 0.2592 0.049 Uiso 1 1 calc R
C27 C -0.0397(4) 0.2905(4) 0.3560(2) 0.0399(9) Uani 1 1 d .
H27A H -0.0456 0.3730 0.3612 0.048 Uiso 1 1 calc R
H27B H 0.0419 0.2977 0.3779 0.048 Uiso 1 1 calc R
C28 C -0.1507(4) 0.1885(4) 0.38338(19) 0.0395(9) Uani 1 1 d .
H28A H -0.1415 0.1073 0.3809 0.047 Uiso 1 1 calc R
H28B H -0.1511 0.2116 0.4275 0.047 Uiso 1 1 calc R
C29 C -0.3840(4) 0.0608(3) 0.36251(17) 0.0303(7) Uani 1 1 d .
H29A H -0.3955 0.0643 0.4071 0.036 Uiso 1 1 calc R
H29B H -0.3682 -0.0154 0.3534 0.036 Uiso 1 1 calc R
C30 C -0.5052(3) 0.0501(3) 0.32487(19) 0.0324(7) Uani 1 1 d .
H30A H -0.5126 0.1319 0.3295 0.039 Uiso 1 1 calc R
H30B H -0.5789 -0.0142 0.3429 0.039 Uiso 1 1 calc R
C31 C -0.5154(3) 0.0153(3) 0.25615(17) 0.0281(7) Uani 1 1 d .
H31A H -0.4952 -0.0594 0.2507 0.034 Uiso 1 1 calc R
H31B H -0.6042 -0.0080 0.2383 0.034 Uiso 1 1 calc R
C32 C 0.7103(3) 0.4302(3) -0.00976(16) 0.0267(6) Uani 1 1 d .
H32A H 0.7486 0.4836 -0.0440 0.032 Uiso 1 1 calc R
H32B H 0.7465 0.3662 -0.0056 0.032 Uiso 1 1 calc R
C33 C 0.7414(3) 0.5115(3) 0.05022(16) 0.0268(6) Uani 1 1 d .
H33A H 0.7087 0.4573 0.0850 0.032 Uiso 1 1 calc R
H33B H 0.8350 0.5572 0.0588 0.032 Uiso 1 1 calc R
C34 C 0.6857(3) 0.6681(3) 0.10452(14) 0.0264(6) Uani 1 1 d .
H34A H 0.7756 0.7173 0.1209 0.032 Uiso 1 1 calc R
H34B H 0.6448 0.6046 0.1346 0.032 Uiso 1 1 calc R
C35 C 0.6181(3) 0.7566(3) 0.09859(15) 0.0280(7) Uani 1 1 d .
H35A H 0.6519 0.8122 0.0644 0.034 Uiso 1 1 calc R
H35B H 0.6404 0.8111 0.1371 0.034 Uiso 1 1 calc R
C36 C 0.4722(3) 0.6934(3) 0.08661(15) 0.0265(6) Uani 1 1 d .
H36A H 0.4380 0.6289 0.1172 0.032 Uiso 1 1 calc R
H36B H 0.4373 0.7578 0.0925 0.032 Uiso 1 1 calc R
C37 C 0.7400(4) 0.6831(5) 0.4483(2) 0.0487(11) Uani 1 1 d .
H37A H 0.8026 0.6979 0.4174 0.058 Uiso 1 1 calc R
H37B H 0.7874 0.7023 0.4899 0.058 Uiso 1 1 calc R
C38 C 0.6742(5) 0.7713(4) 0.4387(2) 0.0497(11) Uani 1 1 d .
H38A H 0.6180 0.7435 0.3995 0.060 Uiso 1 1 calc R
H38B H 0.7401 0.8566 0.4332 0.060 Uiso 1 1 calc R
C39 C 0.5944(5) 0.7826(4) 0.48960(19) 0.0470(11) Uani 1 1 d .
H39A H 0.6451 0.7974 0.5302 0.056 Uiso 1 1 calc R
H39B H 0.5728 0.8561 0.4829 0.056 Uiso 1 1 calc R
C40 C 0.3958(5) 0.6709(4) 0.5396(2) 0.0488(11) Uani 1 1 d .
H40A H 0.3578 0.7323 0.5305 0.059 Uiso 1 1 calc R
H40B H 0.4483 0.6977 0.5798 0.059 Uiso 1 1 calc R
C41 C 0.2915(5) 0.5409(5) 0.5430(2) 0.0500(11) Uani 1 1 d .
H41A H 0.2364 0.5417 0.5756 0.060 Uiso 1 1 calc R
H41B H 0.2381 0.5144 0.5030 0.060 Uiso 1 1 calc R
O14 O 0.2576(4) 0.9676(3) 0.00390(16) 0.0536(8) Uani 1 1 d D
H14A H 0.310(4) 0.953(4) 0.0329(16) 0.038(12) Uiso 1 1 d D
H14B H 0.228(5) 0.895(3) -0.016(2) 0.057 Uiso 1 1 d D
O15 O 0.9264(4) 0.0422(3) 0.08919(15) 0.0508(8) Uani 1 1 d D
H15A H 0.869(4) 0.023(5) 0.059(2) 0.068(18) Uiso 1 1 d D
H15B H 0.934(8) -0.027(4) 0.095(4) 0.15(4) Uiso 1 1 d D
O16 O 0.0446(9) 0.6160(9) 0.4228(6) 0.212(5) Uani 1 1 d U
O17 O 0.0840(8) 0.8713(7) 0.4358(3) 0.118(2) Uani 1 1 d D
H17A H 0.049(4) 0.930(4) 0.460(2) 0.035(11) Uiso 1 1 d .
H17B H 0.161(3) 0.887(6) 0.452(3) 0.053 Uiso 1 1 d D
O18 O 0.3553(8) 0.9132(7) 0.4597(3) 0.130(3) Uani 1 1 d .
O19 O 0.0988(3) 0.2433(5) 0.0239(2) 0.0710(13) Uani 1 1 d D
H19A H 0.090(6) 0.167(5) 0.000(3) 0.059(18) Uiso 1 1 d D
H19B H 0.049(6) 0.203(6) 0.050(3) 0.089 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'
Ni Ni 0.3393 1.1124 '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
N7 Zn1 N6 84.95(13) . .
N7 Zn1 N5 176.36(11) . .
N6 Zn1 N5 95.13(13) . .
N7 Zn1 N4 94.61(11) . .
N6 Zn1 N4 177.61(11) . .
N5 Zn1 N4 85.16(12) . .
N7 Zn1 O12 93.17(10) . 1_565
N6 Zn1 O12 89.59(10) . 1_565
N5 Zn1 O12 90.47(11) . 1_565
N4 Zn1 O12 92.77(10) . 1_565
N7 Zn1 O10 87.26(10) . .
N6 Zn1 O10 92.46(10) . .
N5 Zn1 O10 89.10(10) . .
N4 Zn1 O10 85.18(9) . .
O12 Zn1 O10 177.93(9) 1_565 .
N9 Zn2 N9 180.0 . 2_665
N9 Zn2 N8 85.08(10) . 2_665
N9 Zn2 N8 94.92(10) 2_665 2_665
N9 Zn2 N8 94.92(10) . .
N9 Zn2 N8 85.08(10) 2_665 .
N8 Zn2 N8 180.0 2_665 .
N9 Zn2 O7 88.75(9) . .
N9 Zn2 O7 91.25(9) 2_665 .
N8 Zn2 O7 90.46(9) 2_665 .
N8 Zn2 O7 89.54(9) . .
N9 Zn2 O7 91.25(9) . 2_665
N9 Zn2 O7 88.75(9) 2_665 2_665
N8 Zn2 O7 89.54(9) 2_665 2_665
N8 Zn2 O7 90.46(9) . 2_665
O7 Zn2 O7 180.0 . 2_665
N11 Zn3 N11 179.998(1) . 2_666
N11 Zn3 N10 85.27(14) . 2_666
N11 Zn3 N10 94.73(14) 2_666 2_666
N11 Zn3 N10 94.73(14) . .
N11 Zn3 N10 85.27(14) 2_666 .
N10 Zn3 N10 179.999(1) 2_666 .
N11 Zn3 O13 92.40(11) . 2_666
N11 Zn3 O13 87.60(11) 2_666 2_666
N10 Zn3 O13 89.33(13) 2_666 2_666
N10 Zn3 O13 90.67(13) . 2_666
N11 Zn3 O13 87.60(11) . .
N11 Zn3 O13 92.40(11) 2_666 .
N10 Zn3 O13 90.67(13) 2_666 .
N10 Zn3 O13 89.33(13) . .
O13 Zn3 O13 180.0 2_666 .
O9 Ni1 N1 173.41(9) . .
O9 Ni1 O5 87.31(9) . .
N1 Ni1 O5 95.63(9) . .
O9 Ni1 O1 97.82(9) . .
N1 Ni1 O1 80.20(9) . .
O5 Ni1 O1 169.88(9) . .
O9 Ni1 N2 88.08(9) . .
N1 Ni1 N2 98.23(9) . .
O5 Ni1 N2 79.87(9) . .
O1 Ni1 N2 91.54(9) . .
O9 Ni1 N3 80.04(9) . .
N1 Ni1 N3 93.74(9) . .
O5 Ni1 N3 96.60(9) . .
O1 Ni1 N3 92.89(9) . .
N2 Ni1 N3 167.78(9) . .
C5 N1 C1 119.2(2) . .
C5 N1 Ni1 127.6(2) . .
C1 N1 Ni1 113.19(19) . .
C12 N2 C8 118.8(2) . .
C12 N2 Ni1 129.0(2) . .
C8 N2 Ni1 111.74(19) . .
C19 N3 C15 118.6(2) . .
C19 N3 Ni1 112.20(18) . .
C15 N3 Ni1 129.21(19) . .
C22 N4 C31 113.1(3) . .
C22 N4 Zn1 105.5(2) . .
C31 N4 Zn1 115.6(2) . .
C23 N5 C24 114.3(3) . .
C23 N5 Zn1 104.9(2) . .
C24 N5 Zn1 114.2(3) . .
C27 N6 C26 115.0(3) . .
C27 N6 Zn1 105.4(2) . .
C26 N6 Zn1 113.7(3) . .
C28 N7 C29 114.0(3) . .
C28 N7 Zn1 106.0(2) . .
C29 N7 Zn1 115.9(2) . .
C33 N8 C34 113.3(2) . .
C33 N8 Zn2 105.40(19) . .
C34 N8 Zn2 114.9(2) . .
C36 N9 C32 115.0(3) . 2_665
C36 N9 Zn2 115.4(2) . .
C32 N9 Zn2 105.83(19) 2_665 .
C41 N10 C37 114.2(4) 2_666 .
C41 N10 Zn3 104.4(3) 2_666 .
C37 N10 Zn3 115.1(3) . .
C39 N11 C40 114.4(3) . .
C39 N11 Zn3 115.7(3) . .
C40 N11 Zn3 105.0(3) . .
C6 O1 Ni1 115.28(18) . .
C13 O5 Ni1 114.31(19) . .
C14 O7 Zn2 126.7(2) . .
C20 O9 Ni1 115.70(18) . .
C20 O10 Zn1 127.69(19) . .
C21 O12 Zn1 124.7(2) . 1_545
N1 C1 C2 122.1(3) . .
N1 C1 C6 115.3(2) . .
C2 C1 C6 122.6(3) . .
C1 C2 C3 119.1(3) . .
C2 C3 C4 119.1(3) . .
C3 C4 C5 118.2(3) . .
C3 C4 C7 121.2(3) . .
C5 C4 C7 120.6(3) . .
N1 C5 C4 122.2(3) . .
O2 C6 O1 126.8(3) . .
O2 C6 C1 117.7(3) . .
O1 C6 C1 115.4(3) . .
O3 C7 O4 125.6(3) . .
O3 C7 C4 117.3(3) . .
O4 C7 C4 117.1(3) . .
N2 C8 C9 121.7(3) . .
N2 C8 C13 115.3(2) . .
C9 C8 C13 123.0(3) . .
C10 C9 C8 118.8(3) . .
C9 C10 C11 119.9(3) . .
C10 C11 C12 117.8(3) . .
C10 C11 C14 120.9(3) . .
C12 C11 C14 121.2(3) . .
N2 C12 C11 122.9(3) . .
O6 C13 O5 125.1(3) . .
O6 C13 C8 119.2(3) . .
O5 C13 C8 115.7(3) . .
O8 C14 O7 126.4(3) . .
O8 C14 C11 116.6(3) . .
O7 C14 C11 117.0(3) . .
N3 C15 C16 122.5(3) . .
C17 C16 C15 118.1(3) . .
C17 C16 C21 121.1(3) . .
C15 C16 C21 120.8(3) . .
C16 C17 C18 119.9(3) . .
C19 C18 C17 118.3(3) . .
N3 C19 C18 122.6(2) . .
N3 C19 C20 115.2(2) . .
C18 C19 C20 122.1(2) . .
O10 C20 O9 126.4(3) . .
O10 C20 C19 117.1(3) . .
O9 C20 C19 116.5(2) . .
O11 C21 O12 127.6(3) . .
O11 C21 C16 116.0(3) . .
O12 C21 C16 116.4(3) . .
N4 C22 C23 109.3(3) . .
N5 C23 C22 109.5(3) . .
N5 C24 C25 111.6(3) . .
C26 C25 C24 116.6(3) . .
N6 C26 C25 112.2(3) . .
N6 C27 C28 109.4(3) . .
N7 C28 C27 109.3(3) . .
N7 C29 C30 112.0(3) . .
C29 C30 C31 116.2(3) . .
N4 C31 C30 112.5(3) . .
N9 C32 C33 109.6(3) 2_665 .
N8 C33 C32 109.5(3) . .
N8 C34 C35 112.7(3) . .
C34 C35 C36 116.1(3) . .
N9 C36 C35 112.5(3) . .
N10 C37 C38 112.5(4) . .
C37 C38 C39 117.0(4) . .
N11 C39 C38 111.4(3) . .
N11 C40 C41 109.1(3) . .
N10 C41 C40 108.6(4) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N7 2.088(3) .
Zn1 N6 2.090(3) .
Zn1 N5 2.092(3) .
Zn1 N4 2.099(3) .
Zn1 O12 2.164(2) 1_565
Zn1 O10 2.234(2) .
Zn2 N9 2.089(3) .
Zn2 N9 2.089(3) 2_665
Zn2 N8 2.095(2) 2_665
Zn2 N8 2.095(2) .
Zn2 O7 2.246(2) .
Zn2 O7 2.247(2) 2_665
Zn3 N11 2.084(3) .
Zn3 N11 2.084(3) 2_666
Zn3 N10 2.095(3) 2_666
Zn3 N10 2.095(3) .
Zn3 O13 2.212(3) 2_666
Zn3 O13 2.212(3) .
Ni1 O9 2.047(2) .
Ni1 N1 2.050(2) .
Ni1 O5 2.058(2) .
Ni1 O1 2.062(2) .
Ni1 N2 2.070(2) .
Ni1 N3 2.077(2) .
N1 C5 1.337(4) .
N1 C1 1.339(4) .
N2 C12 1.339(4) .
N2 C8 1.351(4) .
N3 C19 1.342(4) .
N3 C15 1.342(3) .
N4 C22 1.472(5) .
N4 C31 1.484(4) .
N5 C23 1.477(5) .
N5 C24 1.482(5) .
N6 C27 1.463(6) .
N6 C26 1.488(5) .
N7 C28 1.474(5) .
N7 C29 1.489(4) .
N8 C33 1.462(4) .
N8 C34 1.486(4) .
N9 C36 1.473(4) .
N9 C32 1.474(4) 2_665
N10 C41 1.475(6) 2_666
N10 C37 1.487(6) .
N11 C39 1.469(6) .
N11 C40 1.477(6) .
O1 C6 1.268(4) .
O2 C6 1.237(4) .
O3 C7 1.241(4) .
O4 C7 1.255(4) .
O5 C13 1.272(4) .
O6 C13 1.240(4) .
O7 C14 1.252(4) .
O8 C14 1.249(4) .
O9 C20 1.256(4) .
O10 C20 1.242(4) .
O11 C21 1.247(4) .
O12 C21 1.253(4) .
O12 Zn1 2.164(2) 1_545
C1 C2 1.380(4) .
C1 C6 1.528(4) .
C2 C3 1.385(4) .
C3 C4 1.392(4) .
C4 C5 1.393(4) .
C4 C7 1.515(4) .
C8 C9 1.389(4) .
C8 C13 1.518(4) .
C9 C10 1.385(4) .
C10 C11 1.388(4) .
C11 C12 1.389(4) .
C11 C14 1.516(4) .
C15 C16 1.395(4) .
C16 C17 1.382(4) .
C16 C21 1.515(4) .
C17 C18 1.387(4) .
C18 C19 1.384(4) .
C19 C20 1.518(4) .
C22 C23 1.515(5) .
C24 C25 1.518(6) .
C25 C26 1.516(7) .
C27 C28 1.520(6) .
C29 C30 1.520(5) .
C30 C31 1.521(5) .
C32 N9 1.474(4) 2_665
C32 C33 1.523(5) .
C34 C35 1.519(5) .
C35 C36 1.535(5) .
C37 C38 1.507(7) .
C38 C39 1.527(7) .
C40 C41 1.507(7) .
C41 N10 1.475(6) 2_666
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
O15 H15B O1 0.85(2) 2.17(3) 2.957(4) 154(6) 1_655
C39 H39A O6 0.99 2.52 3.500(5) 171.9 2_666
N9 H9' O8 0.905(19) 2.20(3) 2.967(4) 142(4) 2_665
O15 H15A O14 0.851(19) 1.96(3) 2.778(5) 162(6) 2_665
N8 H8' O19 0.88(4) 2.16(4) 2.968(4) 152(3) 2_665
O19 H19B O15 0.84(2) 2.08(4) 2.865(5) 156(7) 1_455
C34 H34A O1 0.99 2.61 3.586(4) 168.4 1_665
O13 H13A O3 0.89(5) 1.81(5) 2.692(4) 177(4) 1_565
N11 H11' O4 0.91(2) 2.11(5) 2.967(4) 156(9) 1_565
O17 H17B O18 0.88(2) 2.12(3) 2.962(12) 160(6) .
O13 H13B O6 0.83(2) 1.93(2) 2.747(4) 174(5) .
N6 H6' O9 0.93(4) 2.24(4) 3.017(4) 141(4) .
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
1 -0.022 0.032 0.445 22.1 2.2
2 0.000 0.500 0.000 30.8 -0.4
3 0.023 0.965 0.559 21.0 2.2
4 0.500 1.000 0.000 27.4 3.3
