#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208880.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_7208880
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 H65 N11 Ni2 O16 Zn'
_chemical_formula_weight         1150.83
_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                94.3610(10)
_cell_angle_beta                 91.3170(10)
_cell_angle_gamma                113.5840(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4882(8)
_cell_length_b                   11.5521(8)
_cell_length_c                   21.6308(16)
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.21
_cell_volume                     2618.8(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18675
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        3.76
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0805P)²+1.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                7953
_reflns_number_total             11292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_01209b
_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               7208880
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
Ni1 Ni 0.81507(4) 0.74524(4) 0.24358(3) 0.01818(13) Uani 1 1 d .
Ni2 Ni 0.5000 0.0000 0.5000 0.01513(16) Uani 1 2 d SD
Ni3 Ni 0.5000 1.0000 0.0000 0.02162(18) Uani 1 2 d SD
Zn1 Zn 1.08489(4) 0.45614(4) 0.26909(2) 0.01662(12) Uani 1 1 d .
N1 N 0.8292(3) 0.7805(3) 0.15113(19) 0.0254(8) Uani 1 1 d D
H1 H 0.767(3) 0.803(4) 0.150(2) 0.030 Uiso 1 1 d D
N2 N 0.7459(3) 0.5566(3) 0.21017(19) 0.0259(8) Uani 1 1 d D
H2 H 0.785(4) 0.510(4) 0.201(2) 0.028(13) Uiso 1 1 d D
N3 N 0.8072(3) 0.7104(3) 0.33697(19) 0.0262(8) Uani 1 1 d D
H3 H 0.880(3) 0.702(4) 0.340(2) 0.031 Uiso 1 1 d D
N4 N 0.8852(3) 0.9355(3) 0.27610(18) 0.0231(8) Uani 1 1 d D
H4 H 0.817(3) 0.951(4) 0.271(2) 0.028 Uiso 1 1 d D
N5 N 0.6011(3) 0.1787(3) 0.54499(16) 0.0204(7) Uani 1 1 d D
H5 H 0.671(3) 0.232(5) 0.532(3) 0.061(19) Uiso 1 1 d D
N6 N 0.6336(3) -0.0697(3) 0.52362(17) 0.0199(7) Uani 1 1 d D
H6 H 0.679(4) -0.054(6) 0.4909(17) 0.07(2) Uiso 1 1 d D
N7 N 0.3328(4) 1.0253(4) 0.00948(18) 0.0285(8) Uani 1 1 d D
H7 H 0.328(4) 1.079(3) 0.0385(16) 0.021(12) Uiso 1 1 d D
N8 N 0.4507(4) 0.8527(4) 0.05677(18) 0.0307(9) Uani 1 1 d D
H8 H 0.463(5) 0.896(3) 0.0928(8) 0.046 Uiso 1 1 d D
N9 N 1.2071(3) 0.3602(3) 0.26684(16) 0.0162(7) Uani 1 1 d .
N10 N 1.2332(3) 0.6302(3) 0.24743(15) 0.0154(7) Uani 1 1 d .
N11 N 0.9095(3) 0.3061(3) 0.28601(15) 0.0153(6) Uani 1 1 d .
O1 O 1.1459(2) 0.4774(3) 0.36322(13) 0.0211(6) Uani 1 1 d .
O2 O 1.2491(3) 0.4081(3) 0.43019(14) 0.0314(7) Uani 1 1 d .
O3 O 1.3190(5) 0.2073(4) 0.11202(18) 0.0630(13) Uani 1 1 d .
O4 O 1.4205(3) 0.1243(3) 0.17049(14) 0.0279(7) Uani 1 1 d .
O5 O 0.9918(2) 0.5783(3) 0.26995(15) 0.0247(7) Uani 1 1 d .
O6 O 1.0095(2) 0.7683(2) 0.24461(15) 0.0222(6) Uani 1 1 d .
O7 O 1.6248(2) 0.7296(3) 0.24409(15) 0.0261(7) Uani 1 1 d .
O8 O 1.6426(3) 0.8915(3) 0.18904(17) 0.0334(8) Uani 1 1 d .
O9 O 1.0045(2) 0.3861(3) 0.17872(13) 0.0238(6) Uani 1 1 d .
O10 O 0.8157(3) 0.2922(3) 0.12851(14) 0.0297(7) Uani 1 1 d .
O11 O 0.5898(2) 0.0631(3) 0.41460(13) 0.0205(6) Uani 1 1 d .
O12 O 0.7950(3) 0.1163(3) 0.44363(15) 0.0315(7) Uani 1 1 d .
O13 O 0.5772(3) 1.1295(3) 0.08047(15) 0.0337(8) Uani 1 1 d D
H13 H 0.650(2) 1.182(4) 0.083(2) 0.037(15) Uiso 1 1 d D
H13' H 0.532(4) 1.157(5) 0.101(3) 0.06(2) Uiso 1 1 d D
C1 C 0.8134(5) 0.6610(5) 0.1164(3) 0.0377(12) Uani 1 1 d .
H1A H 0.8946 0.6502 0.1186 0.045 Uiso 1 1 calc R
H1B H 0.7900 0.6625 0.0722 0.045 Uiso 1 1 calc R
C2 C 0.7105(4) 0.5514(4) 0.1434(2) 0.0357(12) Uani 1 1 d .
H2A H 0.6276 0.5581 0.1384 0.043 Uiso 1 1 calc R
H2B H 0.7029 0.4699 0.1216 0.043 Uiso 1 1 calc R
C3 C 0.6439(4) 0.4690(4) 0.2466(2) 0.0302(11) Uani 1 1 d .
H3A H 0.6197 0.3808 0.2283 0.036 Uiso 1 1 calc R
H3B H 0.5679 0.4888 0.2431 0.036 Uiso 1 1 calc R
C4 C 0.6832(4) 0.4780(4) 0.3140(3) 0.0372(13) Uani 1 1 d .
H4A H 0.7668 0.4721 0.3171 0.045 Uiso 1 1 calc R
H4B H 0.6209 0.4043 0.3327 0.045 Uiso 1 1 calc R
C5 C 0.6935(4) 0.5991(5) 0.3518(3) 0.0351(12) Uani 1 1 d .
H5A H 0.6161 0.6143 0.3429 0.042 Uiso 1 1 calc R
H5B H 0.6985 0.5883 0.3966 0.042 Uiso 1 1 calc R
C6 C 0.8209(4) 0.8308(5) 0.3718(2) 0.0325(10) Uani 1 1 d .
H6A H 0.8478 0.8317 0.4157 0.039 Uiso 1 1 calc R
H6B H 0.7381 0.8386 0.3708 0.039 Uiso 1 1 calc R
C7 C 0.9185(4) 0.9404(4) 0.3431(2) 0.0315(10) Uani 1 1 d .
H7A H 0.9232 1.0212 0.3645 0.038 Uiso 1 1 calc R
H7B H 1.0031 0.9375 0.3484 0.038 Uiso 1 1 calc R
C8 C 0.9894(4) 1.0239(4) 0.2422(2) 0.0293(10) Uani 1 1 d .
H8A H 1.0661 1.0059 0.2481 0.035 Uiso 1 1 calc R
H8B H 1.0104 1.1119 0.2600 0.035 Uiso 1 1 calc R
C9 C 0.9557(4) 1.0136(4) 0.1738(2) 0.0328(11) Uani 1 1 d .
H9A H 1.0217 1.0859 0.1559 0.039 Uiso 1 1 calc R
H9B H 0.8744 1.0237 0.1689 0.039 Uiso 1 1 calc R
C10 C 0.9418(4) 0.8916(4) 0.1352(2) 0.0309(10) Uani 1 1 d .
H10A H 0.9339 0.9026 0.0906 0.037 Uiso 1 1 calc R
H10B H 1.0194 0.8758 0.1425 0.037 Uiso 1 1 calc R
C11 C 0.5095(4) 0.2379(4) 0.5509(2) 0.0245(9) Uani 1 1 d .
H11A H 0.5553 0.3309 0.5599 0.029 Uiso 1 1 calc R
H11B H 0.4543 0.2047 0.5855 0.029 Uiso 1 1 calc R
C12 C 0.6670(4) 0.1821(4) 0.6043(2) 0.0250(9) Uani 1 1 d .
H12A H 0.6031 0.1411 0.6344 0.030 Uiso 1 1 calc R
H12B H 0.7155 0.2717 0.6207 0.030 Uiso 1 1 calc R
C13 C 0.7586(4) 0.1153(4) 0.5988(2) 0.0260(9) Uani 1 1 d .
H13A H 0.8151 0.1492 0.5647 0.031 Uiso 1 1 calc R
H13B H 0.8127 0.1368 0.6378 0.031 Uiso 1 1 calc R
C14 C 0.6939(4) -0.0289(4) 0.5865(2) 0.0252(9) Uani 1 1 d .
H14A H 0.7579 -0.0650 0.5923 0.030 Uiso 1 1 calc R
H14B H 0.6286 -0.0625 0.6171 0.030 Uiso 1 1 calc R
C15 C 0.5714(4) -0.2077(4) 0.5099(2) 0.0231(9) Uani 1 1 d .
H15A H 0.5170 -0.2459 0.5440 0.028 Uiso 1 1 calc R
H15B H 0.6363 -0.2437 0.5062 0.028 Uiso 1 1 calc R
C16 C 0.2154(4) 0.9091(5) 0.0107(2) 0.0401(12) Uani 1 1 d .
H16A H 0.1992 0.8583 -0.0300 0.048 Uiso 1 1 calc R
H16B H 0.1425 0.9329 0.0175 0.048 Uiso 1 1 calc R
C17 C 0.2246(5) 0.8301(5) 0.0609(2) 0.0430(13) Uani 1 1 d .
H17A H 0.1384 0.7650 0.0660 0.052 Uiso 1 1 calc R
H17B H 0.2523 0.8854 0.1004 0.052 Uiso 1 1 calc R
C18 C 0.3143(5) 0.7628(5) 0.0512(3) 0.0427(13) Uani 1 1 d .
H18A H 0.2994 0.7006 0.0824 0.051 Uiso 1 1 calc R
H18B H 0.2947 0.7156 0.0095 0.051 Uiso 1 1 calc R
C19 C 0.5384(5) 0.7915(5) 0.0421(3) 0.0438(13) Uani 1 1 d .
H19A H 0.5110 0.7389 0.0019 0.053 Uiso 1 1 calc R
H19B H 0.5386 0.7358 0.0747 0.053 Uiso 1 1 calc R
C20 C 0.6700(5) 0.8940(5) 0.0389(2) 0.0413(13) Uani 1 1 d .
H20A H 0.6979 0.9454 0.0794 0.050 Uiso 1 1 calc R
H20B H 0.7311 0.8553 0.0292 0.050 Uiso 1 1 calc R
C21 C 1.2524(3) 0.3531(3) 0.32204(18) 0.0154(8) Uani 1 1 d .
C22 C 1.3325(4) 0.2900(4) 0.3314(2) 0.0218(9) Uani 1 1 d .
H22 H 1.3647 0.2868 0.3718 0.026 Uiso 1 1 calc R
C23 C 1.3630(4) 0.2322(4) 0.2789(2) 0.0220(9) Uani 1 1 d .
H23 H 1.4141 0.1856 0.2833 0.026 Uiso 1 1 calc R
C24 C 1.3193(4) 0.2426(4) 0.22119(19) 0.0184(8) Uani 1 1 d .
C25 C 1.2391(3) 0.3071(3) 0.21666(19) 0.0178(8) Uani 1 1 d .
H25 H 1.2066 0.3131 0.1768 0.021 Uiso 1 1 calc R
C26 C 1.2132(4) 0.4186(4) 0.3767(2) 0.0208(8) Uani 1 1 d .
C27 C 1.3553(4) 0.1860(4) 0.1632(2) 0.0232(9) Uani 1 1 d .
C28 C 1.1911(3) 0.7213(3) 0.24117(18) 0.0151(8) Uani 1 1 d .
C29 C 1.2705(3) 0.8421(3) 0.22681(18) 0.0158(8) Uani 1 1 d .
H29 H 1.2388 0.9057 0.2229 0.019 Uiso 1 1 calc R
C30 C 1.3979(3) 0.8669(4) 0.21838(19) 0.0173(8) Uani 1 1 d .
H30 H 1.4543 0.9480 0.2079 0.021 Uiso 1 1 calc R
C31 C 1.4419(3) 0.7735(4) 0.22534(18) 0.0157(8) Uani 1 1 d .
C32 C 1.3561(3) 0.6554(3) 0.24016(18) 0.0152(8) Uani 1 1 d .
H32 H 1.3858 0.5907 0.2453 0.018 Uiso 1 1 calc R
C33 C 1.0525(3) 0.6860(3) 0.25260(18) 0.0154(8) Uani 1 1 d .
C34 C 1.5817(4) 0.8015(4) 0.2183(2) 0.0207(9) Uani 1 1 d .
C35 C 0.8312(4) 0.2647(3) 0.23614(19) 0.0185(8) Uani 1 1 d .
C36 C 0.7052(4) 0.1756(4) 0.2371(2) 0.0237(9) Uani 1 1 d .
H36 H 0.6504 0.1482 0.2005 0.028 Uiso 1 1 calc R
C37 C 0.6637(4) 0.1294(4) 0.2931(2) 0.0228(9) Uani 1 1 d .
H37 H 0.5783 0.0703 0.2955 0.027 Uiso 1 1 calc R
C38 C 0.7457(3) 0.1686(3) 0.34601(18) 0.0167(8) Uani 1 1 d .
C39 C 0.8690(3) 0.2599(3) 0.34061(18) 0.0163(8) Uani 1 1 d .
H39 H 0.9258 0.2901 0.3765 0.020 Uiso 1 1 calc R
C40 C 0.8859(4) 0.3170(4) 0.17554(19) 0.0194(8) Uani 1 1 d .
C41 C 0.7085(4) 0.1135(4) 0.40801(19) 0.0178(8) Uani 1 1 d .
O14 O 0.0392(4) 0.2412(4) 0.49825(19) 0.0523(10) Uani 1 1 d .
O15 O 0.2484(5) 0.5983(4) 0.5243(2) 0.0623(13) Uani 1 1 d .
H15 H 0.220(4) 0.520(5) 0.490(2) 0.034(13) Uiso 1 1 d D
H15' H 0.174(6) 0.623(5) 0.512(3) 0.06(2) Uiso 1 1 d D
O16 O 0.9615(4) 0.5702(5) 0.4132(2) 0.0555(11) Uani 1 1 d D
H16 H 0.964(6) 0.633(4) 0.439(2) 0.06(2) Uiso 1 1 d D
H16' H 1.000(6) 0.535(5) 0.436(2) 0.06(2) 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
N2 Ni1 N1 85.21(15) . .
N2 Ni1 N4 179.32(16) . .
N1 Ni1 N4 94.12(15) . .
N2 Ni1 N3 94.91(15) . .
N1 Ni1 N3 178.05(13) . .
N4 Ni1 N3 85.75(15) . .
N2 Ni1 O7 88.48(13) . 1_455
N1 Ni1 O7 92.76(13) . 1_455
N4 Ni1 O7 91.65(12) . 1_455
N3 Ni1 O7 89.19(13) . 1_455
N2 Ni1 O6 93.69(12) . .
N1 Ni1 O6 87.57(13) . .
N4 Ni1 O6 86.18(12) . .
N3 Ni1 O6 90.48(13) . .
O7 Ni1 O6 177.83(11) 1_455 .
N5 Ni2 N5 180.0 . 2_656
N5 Ni2 N6 85.40(13) . 2_656
N5 Ni2 N6 94.60(13) 2_656 2_656
N5 Ni2 N6 94.60(13) . .
N5 Ni2 N6 85.40(13) 2_656 .
N6 Ni2 N6 180.00(14) 2_656 .
N5 Ni2 O11 89.71(12) . 2_656
N5 Ni2 O11 90.29(12) 2_656 2_656
N6 Ni2 O11 91.93(12) 2_656 2_656
N6 Ni2 O11 88.07(12) . 2_656
N5 Ni2 O11 90.29(12) . .
N5 Ni2 O11 89.71(12) 2_656 .
N6 Ni2 O11 88.07(12) 2_656 .
N6 Ni2 O11 91.93(12) . .
O11 Ni2 O11 180.0 2_656 .
N7 Ni3 N7 180.0 . 2_675
N7 Ni3 N8 94.57(16) . .
N7 Ni3 N8 85.43(16) 2_675 .
N7 Ni3 N8 85.43(16) . 2_675
N7 Ni3 N8 94.57(16) 2_675 2_675
N8 Ni3 N8 179.999(1) . 2_675
N7 Ni3 O13 91.92(14) . 2_675
N7 Ni3 O13 88.08(14) 2_675 2_675
N8 Ni3 O13 91.50(15) . 2_675
N8 Ni3 O13 88.50(15) 2_675 2_675
N7 Ni3 O13 88.07(14) . .
N7 Ni3 O13 91.92(14) 2_675 .
N8 Ni3 O13 88.50(15) . .
N8 Ni3 O13 91.50(15) 2_675 .
O13 Ni3 O13 179.999(1) 2_675 .
O5 Zn1 O9 88.06(12) . .
O5 Zn1 O1 100.87(12) . .
O9 Zn1 O1 165.51(11) . .
O5 Zn1 N9 170.33(11) . .
O9 Zn1 N9 94.73(12) . .
O1 Zn1 N9 78.36(12) . .
O5 Zn1 N11 88.90(11) . .
O9 Zn1 N11 77.90(12) . .
O1 Zn1 N11 90.77(12) . .
N9 Zn1 N11 100.74(12) . .
O5 Zn1 N10 77.86(11) . .
O9 Zn1 N10 98.33(12) . .
O1 Zn1 N10 94.72(12) . .
N9 Zn1 N10 92.56(11) . .
N11 Zn1 N10 166.40(11) . .
C1 N1 C10 114.0(4) . .
C1 N1 Ni1 106.1(3) . .
C10 N1 Ni1 117.0(3) . .
C2 N2 C3 114.9(3) . .
C2 N2 Ni1 106.1(3) . .
C3 N2 Ni1 114.8(3) . .
C6 N3 C5 113.7(4) . .
C6 N3 Ni1 105.5(3) . .
C5 N3 Ni1 114.7(3) . .
C8 N4 C7 113.5(3) . .
C8 N4 Ni1 116.6(3) . .
C7 N4 Ni1 105.5(2) . .
C12 N5 C11 112.8(3) . .
C12 N5 Ni2 115.6(3) . .
C11 N5 Ni2 105.5(2) . .
C15 N6 C14 113.9(3) . .
C15 N6 Ni2 106.2(2) . .
C14 N6 Ni2 115.8(3) . .
C20 N7 C16 114.4(4) 2_675 .
C20 N7 Ni3 105.4(3) 2_675 .
C16 N7 Ni3 116.4(3) . .
C19 N8 C18 113.4(4) . .
C19 N8 Ni3 104.5(3) . .
C18 N8 Ni3 115.5(3) . .
C21 N9 C25 119.5(3) . .
C21 N9 Zn1 113.5(3) . .
C25 N9 Zn1 127.1(3) . .
C28 N10 C32 119.3(3) . .
C28 N10 Zn1 112.3(2) . .
C32 N10 Zn1 128.5(2) . .
C35 N11 C39 119.3(3) . .
C35 N11 Zn1 112.4(3) . .
C39 N11 Zn1 128.1(3) . .
C26 O1 Zn1 115.6(3) . .
C33 O5 Zn1 116.7(2) . .
C33 O6 Ni1 127.6(2) . .
C34 O7 Ni1 125.7(3) . 1_655
C40 O9 Zn1 114.7(3) . .
C41 O11 Ni2 125.8(3) . .
N1 C1 C2 109.8(4) . .
N2 C2 C1 108.0(4) . .
N2 C3 C4 113.2(3) . .
C3 C4 C5 114.8(4) . .
N3 C5 C4 111.5(4) . .
N3 C6 C7 109.5(4) . .
N4 C7 C6 110.7(4) . .
N4 C8 C9 112.6(4) . .
C8 C9 C10 117.4(4) . .
N1 C10 C9 111.9(4) . .
N5 C11 C15 108.8(3) . 2_656
N5 C12 C13 113.0(3) . .
C14 C13 C12 114.8(3) . .
N6 C14 C13 112.4(3) . .
N6 C15 C11 108.8(3) . 2_656
N7 C16 C17 111.8(4) . .
C16 C17 C18 116.6(4) . .
N8 C18 C17 112.4(4) . .
N8 C19 C20 108.2(4) . .
N7 C20 C19 108.9(4) 2_675 .
N9 C21 C22 122.9(4) . .
N9 C21 C26 116.0(3) . .
C22 C21 C26 121.0(4) . .
C23 C22 C21 117.3(4) . .
C24 C23 C22 120.1(4) . .
C23 C24 C25 118.4(4) . .
C23 C24 C27 121.4(3) . .
C25 C24 C27 120.2(4) . .
N9 C25 C24 121.9(4) . .
O2 C26 O1 126.1(4) . .
O2 C26 C21 117.8(4) . .
O1 C26 C21 116.2(4) . .
O4 C27 O3 125.4(4) . .
O4 C27 C24 117.1(4) . .
O3 C27 C24 117.6(4) . .
N10 C28 C29 122.3(3) . .
N10 C28 C33 115.6(3) . .
C29 C28 C33 122.0(3) . .
C28 C29 C30 118.0(3) . .
C31 C30 C29 119.8(3) . .
C30 C31 C32 118.5(3) . .
C30 C31 C34 120.0(3) . .
C32 C31 C34 121.5(3) . .
N10 C32 C31 122.1(3) . .
O5 C33 O6 126.2(3) . .
O5 C33 C28 117.0(3) . .
O6 C33 C28 116.8(3) . .
O8 C34 O7 126.3(4) . .
O8 C34 C31 117.2(3) . .
O7 C34 C31 116.5(3) . .
N11 C35 C36 123.0(4) . .
N11 C35 C40 116.2(3) . .
C36 C35 C40 120.8(4) . .
C37 C36 C35 117.6(4) . .
C36 C37 C38 120.6(4) . .
C37 C38 C39 117.5(4) . .
C37 C38 C41 123.0(3) . .
C39 C38 C41 119.4(3) . .
N11 C39 C38 122.0(3) . .
O10 C40 O9 124.7(4) . .
O10 C40 C35 119.8(4) . .
O9 C40 C35 115.5(3) . .
O12 C41 O11 128.0(4) . .
O12 C41 C38 117.2(3) . .
O11 C41 C38 114.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.062(4) .
Ni1 N1 2.068(4) .
Ni1 N4 2.072(3) .
Ni1 N3 2.087(4) .
Ni1 O7 2.120(3) 1_455
Ni1 O6 2.140(3) .
Ni2 N5 2.069(3) .
Ni2 N5 2.069(3) 2_656
Ni2 N6 2.069(3) 2_656
Ni2 N6 2.069(3) .
Ni2 O11 2.168(3) 2_656
Ni2 O11 2.168(3) .
Ni3 N7 2.068(4) .
Ni3 N7 2.068(4) 2_675
Ni3 N8 2.074(4) .
Ni3 N8 2.074(4) 2_675
Ni3 O13 2.127(3) 2_675
Ni3 O13 2.127(3) .
Zn1 O5 2.082(3) .
Zn1 O9 2.099(3) .
Zn1 O1 2.102(3) .
Zn1 N9 2.108(3) .
Zn1 N11 2.129(3) .
Zn1 N10 2.145(3) .
N1 C1 1.463(6) .
N1 C10 1.483(5) .
N2 C2 1.482(7) .
N2 C3 1.494(6) .
N3 C6 1.480(6) .
N3 C5 1.484(5) .
N4 C8 1.481(5) .
N4 C7 1.481(6) .
N5 C12 1.464(6) .
N5 C11 1.471(5) .
N6 C15 1.465(5) .
N6 C14 1.466(5) .
N7 C20 1.462(6) 2_675
N7 C16 1.477(6) .
N8 C19 1.473(7) .
N8 C18 1.490(6) .
N9 C21 1.313(5) .
N9 C25 1.337(5) .
N10 C28 1.337(5) .
N10 C32 1.339(5) .
N11 C35 1.317(5) .
N11 C39 1.349(5) .
O1 C26 1.259(5) .
O2 C26 1.250(5) .
O3 C27 1.250(5) .
O4 C27 1.239(5) .
O5 C33 1.251(5) .
O6 C33 1.255(4) .
O7 C34 1.279(5) .
O7 Ni1 2.120(3) 1_655
O8 C34 1.228(5) .
O9 C40 1.271(5) .
O10 C40 1.225(5) .
O11 C41 1.267(5) .
O12 C41 1.232(5) .
C1 C2 1.513(7) .
C3 C4 1.500(7) .
C4 C5 1.526(7) .
C6 C7 1.503(7) .
C8 C9 1.504(7) .
C9 C10 1.531(7) .
C11 C15 1.526(6) 2_656
C12 C13 1.535(6) .
C13 C14 1.527(6) .
C15 C11 1.527(6) 2_656
C16 C17 1.500(8) .
C17 C18 1.528(8) .
C19 C20 1.509(8) .
C20 N7 1.462(6) 2_675
C21 C22 1.403(5) .
C21 C26 1.527(6) .
C22 C23 1.396(6) .
C23 C24 1.366(6) .
C24 C25 1.404(5) .
C24 C27 1.511(6) .
C28 C29 1.391(5) .
C28 C33 1.509(5) .
C29 C30 1.394(5) .
C30 C31 1.378(5) .
C31 C32 1.393(5) .
C31 C34 1.520(5) .
C35 C36 1.403(5) .
C35 C40 1.527(6) .
C36 C37 1.377(6) .
C37 C38 1.391(6) .
C38 C39 1.401(5) .
C38 C41 1.525(5) .
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
N6 H6 O12 0.87(2) 2.23(4) 2.928(4) 136(5) .
O15 H15 O2 1.06(5) 1.89(5) 2.881(5) 155(4) 1_455
N1 H1 O8 0.854(19) 2.21(3) 3.005(4) 155(5) 1_455
N5 H5 O15 0.87(2) 2.26(4) 3.003(5) 144(5) 2_666
O16 H16 O14 0.867(19) 1.93(2) 2.791(6) 174(6) 2_666
O13 H13' O4 0.827(19) 1.96(4) 2.669(4) 144(6) 1_465
N7 H7 O3 0.868(19) 2.12(2) 2.990(5) 178(4) 1_465
O13 H13 O10 0.814(19) 2.00(3) 2.752(4) 153(5) 1_565
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 0.035 0.500 0.000 236.0 61.4
2 0.073 0.016 0.487 8.7 -0.3
3 0.500 0.500 0.500 23.1 -0.7
4 0.913 0.980 0.515 6.7 0.0
