#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208879.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_7208879
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 Ni3 O16'
_chemical_formula_weight         1144.17
_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                94.2070(10)
_cell_angle_beta                 91.5310(10)
_cell_angle_gamma                113.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4505(8)
_cell_length_b                   11.5123(8)
_cell_length_c                   21.6191(14)
_cell_measurement_reflns_used    7004
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.30
_cell_volume                     2599.3(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 0.982
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20249
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        3.58
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         12645
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1307P)²+0.4302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                9579
_reflns_number_total             12645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_01201a
_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               7208879
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 0.80769(4) 0.73524(4) 0.24176(2) 0.02271(13) Uani 1 1 d .
Ni2 Ni 0.5000 0.0000 0.5000 0.01977(15) Uani 1 2 d S
Ni3 Ni 0.5000 1.0000 0.0000 0.02947(18) Uani 1 2 d SD
Ni4 Ni 1.08174(4) 0.45178(4) 0.26858(2) 0.01856(12) Uani 1 1 d .
N1 N 0.8243(3) 0.7693(3) 0.14912(17) 0.0308(7) Uani 1 1 d D
H1 H 0.761(4) 0.785(6) 0.135(3) 0.069(19) Uiso 1 1 d D
N2 N 0.7390(3) 0.5449(3) 0.2100(2) 0.0356(8) Uani 1 1 d .
H2 H 0.802(5) 0.526(5) 0.212(2) 0.047(15) Uiso 1 1 d .
N3 N 0.7966(3) 0.7028(3) 0.33498(18) 0.0338(8) Uani 1 1 d D
H3 H 0.860(5) 0.675(6) 0.334(3) 0.07(2) Uiso 1 1 d D
N4 N 0.8786(3) 0.9266(3) 0.27387(17) 0.0287(7) Uani 1 1 d D
H4 H 0.809(3) 0.938(5) 0.268(2) 0.044(14) Uiso 1 1 d D
N5 N 0.6028(3) 0.1788(3) 0.54525(14) 0.0250(6) Uani 1 1 d D
H5 H 0.664(4) 0.216(5) 0.523(2) 0.046(15) Uiso 1 1 d D
N6 N 0.6322(3) -0.0714(3) 0.52428(15) 0.0261(6) Uani 1 1 d D
H6 H 0.701(3) -0.043(4) 0.5044(17) 0.020(10) Uiso 1 1 d D
N7 N 0.3334(4) 1.0256(4) 0.01065(17) 0.0391(8) Uani 1 1 d .
H7 H 0.332(4) 1.060(4) 0.056(2) 0.031(11) Uiso 1 1 d .
N8 N 0.4508(4) 0.8494(4) 0.05314(18) 0.0425(9) Uani 1 1 d D
H8 H 0.451(6) 0.887(3) 0.0909(9) 0.064 Uiso 1 1 d D
N9 N 1.1966(3) 0.3535(3) 0.26650(14) 0.0219(6) Uani 1 1 d .
N10 N 1.2260(3) 0.6190(3) 0.24553(13) 0.0171(5) Uani 1 1 d .
N11 N 0.9121(3) 0.3024(3) 0.28564(14) 0.0196(6) Uani 1 1 d .
O1 O 1.1445(3) 0.4824(3) 0.36062(12) 0.0287(6) Uani 1 1 d .
O2 O 1.2468(3) 0.4149(3) 0.42947(13) 0.0429(8) Uani 1 1 d .
O3 O 1.3085(5) 0.1983(5) 0.11262(17) 0.0811(17) Uani 1 1 d .
O4 O 1.4165(3) 0.1214(3) 0.17201(14) 0.0376(7) Uani 1 1 d .
O5 O 0.9861(2) 0.5687(2) 0.27118(14) 0.0281(6) Uani 1 1 d .
O6 O 1.0012(2) 0.7570(2) 0.24502(13) 0.0261(6) Uani 1 1 d .
O7 O 1.6161(2) 0.7185(3) 0.24050(15) 0.0328(7) Uani 1 1 d .
O8 O 1.6351(3) 0.8822(3) 0.18593(16) 0.0368(7) Uani 1 1 d .
O9 O 1.0043(2) 0.3898(3) 0.17929(13) 0.0284(6) Uani 1 1 d .
O10 O 0.8162(3) 0.2866(3) 0.12739(12) 0.0361(7) Uani 1 1 d .
O11 O 0.5925(2) 0.0641(2) 0.41573(11) 0.0264(5) Uani 1 1 d .
O12 O 0.7964(3) 0.1134(3) 0.44414(14) 0.0414(7) Uani 1 1 d .
O13 O 0.5761(3) 1.1265(4) 0.08188(15) 0.0444(8) Uani 1 1 d D
H13 H 0.649(3) 1.186(4) 0.086(2) 0.055(17) Uiso 1 1 d D
H13' H 0.536(4) 1.131(5) 0.1135(17) 0.049(15) Uiso 1 1 d D
C1 C 0.8077(5) 0.6483(5) 0.1150(2) 0.0428(10) Uani 1 1 d .
H1A H 0.8893 0.6378 0.1170 0.051 Uiso 1 1 calc R
H1B H 0.7829 0.6486 0.0708 0.051 Uiso 1 1 calc R
C2 C 0.7059(5) 0.5391(4) 0.1428(2) 0.0438(11) Uani 1 1 d .
H2A H 0.6222 0.5444 0.1368 0.053 Uiso 1 1 calc R
H2B H 0.6995 0.4573 0.1217 0.053 Uiso 1 1 calc R
C3 C 0.6349(4) 0.4595(4) 0.2450(3) 0.0456(12) Uani 1 1 d .
H3A H 0.6095 0.3705 0.2273 0.055 Uiso 1 1 calc R
H3B H 0.5598 0.4811 0.2406 0.055 Uiso 1 1 calc R
C4 C 0.6744(4) 0.4702(4) 0.3133(3) 0.0469(13) Uani 1 1 d .
H4A H 0.7584 0.4649 0.3170 0.056 Uiso 1 1 calc R
H4B H 0.6120 0.3964 0.3322 0.056 Uiso 1 1 calc R
C5 C 0.6838(4) 0.5915(5) 0.3501(3) 0.0460(12) Uani 1 1 d .
H5A H 0.6057 0.6058 0.3409 0.055 Uiso 1 1 calc R
H5B H 0.6893 0.5818 0.3951 0.055 Uiso 1 1 calc R
C6 C 0.8093(5) 0.8249(5) 0.3678(2) 0.0443(11) Uani 1 1 d .
H6A H 0.8316 0.8264 0.4125 0.053 Uiso 1 1 calc R
H6B H 0.7269 0.8337 0.3639 0.053 Uiso 1 1 calc R
C7 C 0.9107(4) 0.9334(4) 0.3407(2) 0.0386(10) Uani 1 1 d .
H7A H 0.9163 1.0152 0.3615 0.046 Uiso 1 1 calc R
H7B H 0.9945 0.9285 0.3472 0.046 Uiso 1 1 calc R
C8 C 0.9831(4) 1.0143(4) 0.2395(2) 0.0324(9) Uani 1 1 d .
H8A H 1.0600 0.9965 0.2461 0.039 Uiso 1 1 calc R
H8B H 1.0042 1.1029 0.2568 0.039 Uiso 1 1 calc R
C9 C 0.9510(4) 1.0035(4) 0.1706(2) 0.0379(10) Uani 1 1 d .
H9A H 1.0183 1.0751 0.1525 0.045 Uiso 1 1 calc R
H9B H 0.8697 1.0138 0.1645 0.045 Uiso 1 1 calc R
C10 C 0.9377(4) 0.8807(4) 0.1344(2) 0.0357(9) Uani 1 1 d .
H10A H 0.9324 0.8903 0.0894 0.043 Uiso 1 1 calc R
H10B H 1.0152 0.8651 0.1434 0.043 Uiso 1 1 calc R
C11 C 0.5122(4) 0.2406(4) 0.55061(19) 0.0321(8) Uani 1 1 d .
H11A H 0.5597 0.3339 0.5589 0.039 Uiso 1 1 calc R
H11B H 0.4573 0.2092 0.5856 0.039 Uiso 1 1 calc R
C12 C 0.6680(4) 0.1804(4) 0.60573(17) 0.0305(8) Uani 1 1 d .
H12A H 0.6030 0.1393 0.6355 0.037 Uiso 1 1 calc R
H12B H 0.7176 0.2699 0.6225 0.037 Uiso 1 1 calc R
C13 C 0.7573(4) 0.1122(4) 0.60030(19) 0.0341(9) Uani 1 1 d .
H13A H 0.8144 0.1465 0.5665 0.041 Uiso 1 1 calc R
H13B H 0.8115 0.1331 0.6394 0.041 Uiso 1 1 calc R
C14 C 0.6940(4) -0.0315(4) 0.58770(17) 0.0294(8) Uani 1 1 d .
H14A H 0.7590 -0.0670 0.5930 0.035 Uiso 1 1 calc R
H14B H 0.6291 -0.0665 0.6184 0.035 Uiso 1 1 calc R
C15 C 0.5693(4) -0.2102(4) 0.5095(2) 0.0314(8) Uani 1 1 d .
H15A H 0.5152 -0.2495 0.5435 0.038 Uiso 1 1 calc R
H15B H 0.6346 -0.2459 0.5053 0.038 Uiso 1 1 calc R
C16 C 0.2139(5) 0.9082(6) 0.0103(2) 0.0507(13) Uani 1 1 d .
H16A H 0.1410 0.9319 0.0178 0.061 Uiso 1 1 calc R
H16B H 0.1976 0.8594 -0.0310 0.061 Uiso 1 1 calc R
C17 C 0.2243(5) 0.8276(6) 0.0590(3) 0.0578(14) Uani 1 1 d .
H17A H 0.1377 0.7624 0.0640 0.069 Uiso 1 1 calc R
H17B H 0.2528 0.8820 0.0987 0.069 Uiso 1 1 calc R
C18 C 0.3139(6) 0.7587(5) 0.0486(3) 0.0574(14) Uani 1 1 d .
H18A H 0.3002 0.6968 0.0800 0.069 Uiso 1 1 calc R
H18B H 0.2927 0.7107 0.0071 0.069 Uiso 1 1 calc R
C19 C 0.5393(6) 0.7885(5) 0.0394(3) 0.0529(13) Uani 1 1 d .
H19A H 0.5128 0.7362 -0.0010 0.064 Uiso 1 1 calc R
H19B H 0.5386 0.7323 0.0720 0.064 Uiso 1 1 calc R
C20 C 0.6702(5) 0.8907(6) 0.0371(3) 0.0522(13) Uani 1 1 d .
H20A H 0.6982 0.9404 0.0781 0.063 Uiso 1 1 calc R
H20B H 0.7314 0.8523 0.0266 0.063 Uiso 1 1 calc R
C21 C 1.2462(4) 0.3502(3) 0.32245(17) 0.0231(7) Uani 1 1 d .
C22 C 1.3265(4) 0.2891(4) 0.33154(18) 0.0305(8) Uani 1 1 d .
H22 H 1.3601 0.2873 0.3719 0.037 Uiso 1 1 calc R
C23 C 1.3567(4) 0.2300(4) 0.27924(19) 0.0314(8) Uani 1 1 d .
H23 H 1.4106 0.1860 0.2839 0.038 Uiso 1 1 calc R
C24 C 1.3090(4) 0.2356(3) 0.22193(18) 0.0262(7) Uani 1 1 d .
C25 C 1.2283(4) 0.2983(3) 0.21633(18) 0.0249(7) Uani 1 1 d .
H25 H 1.1948 0.3024 0.1763 0.030 Uiso 1 1 calc R
C26 C 1.2098(4) 0.4208(4) 0.37614(18) 0.0292(8) Uani 1 1 d .
C27 C 1.3460(4) 0.1816(3) 0.16537(18) 0.0264(7) Uani 1 1 d .
C28 C 1.1846(3) 0.7124(3) 0.24035(14) 0.0158(6) Uani 1 1 d .
C29 C 1.2628(3) 0.8323(3) 0.22576(16) 0.0201(6) Uani 1 1 d .
H29 H 1.2306 0.8958 0.2217 0.024 Uiso 1 1 calc R
C30 C 1.3893(3) 0.8574(3) 0.21716(16) 0.0195(6) Uani 1 1 d .
H30 H 1.4452 0.9392 0.2069 0.023 Uiso 1 1 calc R
C31 C 1.4352(3) 0.7641(3) 0.22335(16) 0.0190(6) Uani 1 1 d .
C32 C 1.3490(3) 0.6453(3) 0.23846(17) 0.0197(6) Uani 1 1 d .
H32 H 1.3793 0.5808 0.2439 0.024 Uiso 1 1 calc R
C33 C 1.0455(3) 0.6765(3) 0.25336(16) 0.0189(6) Uani 1 1 d .
C34 C 1.5744(3) 0.7911(3) 0.21540(18) 0.0224(7) Uani 1 1 d .
C35 C 0.8322(3) 0.2598(3) 0.23455(16) 0.0204(6) Uani 1 1 d .
C36 C 0.7080(4) 0.1707(4) 0.23768(18) 0.0286(8) Uani 1 1 d .
H36 H 0.6521 0.1411 0.2013 0.034 Uiso 1 1 calc R
C37 C 0.6658(4) 0.1251(3) 0.29393(17) 0.0277(8) Uani 1 1 d .
H37 H 0.5804 0.0656 0.2968 0.033 Uiso 1 1 calc R
C38 C 0.7496(3) 0.1670(3) 0.34586(16) 0.0217(7) Uani 1 1 d .
C39 C 0.8728(3) 0.2571(3) 0.33998(17) 0.0227(7) Uani 1 1 d .
H39 H 0.9306 0.2873 0.3757 0.027 Uiso 1 1 calc R
C40 C 0.8882(4) 0.3157(3) 0.17513(16) 0.0237(7) Uani 1 1 d .
C41 C 0.7102(4) 0.1122(3) 0.40787(16) 0.0248(7) Uani 1 1 d .
O14 O 0.0407(5) 0.2354(7) 0.4970(3) 0.109(2) Uani 1 1 d .
O15 O 0.2329(6) 0.5955(4) 0.5222(2) 0.103(2) Uani 1 1 d .
O16 O 0.9640(5) 0.5807(5) 0.4142(2) 0.0868(15) Uani 1 1 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'
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 85.74(15) . .
N2 Ni1 N3 94.68(15) . .
N1 Ni1 N3 178.38(13) . .
N2 Ni1 N4 179.41(13) . .
N1 Ni1 N4 94.33(14) . .
N3 Ni1 N4 85.23(14) . .
N2 Ni1 O7 88.35(12) . 1_455
N1 Ni1 O7 92.93(12) . 1_455
N3 Ni1 O7 88.65(13) . 1_455
N4 Ni1 O7 92.23(11) . 1_455
N2 Ni1 O6 93.26(12) . .
N1 Ni1 O6 87.85(12) . .
N3 Ni1 O6 90.56(12) . .
N4 Ni1 O6 86.16(11) . .
O7 Ni1 O6 178.26(11) 1_455 .
N6 Ni2 N6 179.998(1) 2_656 .
N6 Ni2 N5 85.51(13) 2_656 .
N6 Ni2 N5 94.49(13) . .
N6 Ni2 N5 94.49(13) 2_656 2_656
N6 Ni2 N5 85.51(13) . 2_656
N5 Ni2 N5 180.0 . 2_656
N6 Ni2 O11 91.79(11) 2_656 2_656
N6 Ni2 O11 88.21(11) . 2_656
N5 Ni2 O11 90.19(11) . 2_656
N5 Ni2 O11 89.81(11) 2_656 2_656
N6 Ni2 O11 88.21(11) 2_656 .
N6 Ni2 O11 91.79(11) . .
N5 Ni2 O11 89.81(11) . .
N5 Ni2 O11 90.19(11) 2_656 .
O11 Ni2 O11 180.00(6) 2_656 .
N8 Ni3 N8 180.0(3) 2_675 .
N8 Ni3 N7 94.96(17) 2_675 2_675
N8 Ni3 N7 85.05(17) . 2_675
N8 Ni3 N7 85.05(17) 2_675 .
N8 Ni3 N7 94.95(17) . .
N7 Ni3 N7 180.0 2_675 .
N8 Ni3 O13 89.29(16) 2_675 2_675
N8 Ni3 O13 90.71(16) . 2_675
N7 Ni3 O13 87.31(14) 2_675 2_675
N7 Ni3 O13 92.69(14) . 2_675
N8 Ni3 O13 90.71(16) 2_675 .
N8 Ni3 O13 89.29(16) . .
N7 Ni3 O13 92.69(14) 2_675 .
N7 Ni3 O13 87.30(14) . .
O13 Ni3 O13 180.00(11) 2_675 .
O5 Ni4 N9 173.36(11) . .
O5 Ni4 O1 97.84(11) . .
N9 Ni4 O1 80.52(11) . .
O5 Ni4 O9 87.21(11) . .
N9 Ni4 O9 95.35(12) . .
O1 Ni4 O9 170.45(11) . .
O5 Ni4 N10 80.09(10) . .
N9 Ni4 N10 93.55(11) . .
O1 Ni4 N10 93.48(11) . .
O9 Ni4 N10 95.38(11) . .
O5 Ni4 N11 88.51(10) . .
N9 Ni4 N11 97.97(11) . .
O1 Ni4 N11 92.17(11) . .
O9 Ni4 N11 79.81(11) . .
N10 Ni4 N11 167.86(11) . .
C1 N1 C10 115.0(3) . .
C1 N1 Ni1 106.1(3) . .
C10 N1 Ni1 116.4(3) . .
C3 N2 C2 114.4(4) . .
C3 N2 Ni1 114.9(3) . .
C2 N2 Ni1 105.4(3) . .
C5 N3 C6 114.4(4) . .
C5 N3 Ni1 115.4(3) . .
C6 N3 Ni1 104.8(3) . .
C7 N4 C8 113.9(3) . .
C7 N4 Ni1 106.1(2) . .
C8 N4 Ni1 116.2(2) . .
C11 N5 C12 112.8(3) . .
C11 N5 Ni2 105.8(2) . .
C12 N5 Ni2 115.3(2) . .
C15 N6 C14 114.3(3) . .
C15 N6 Ni2 106.3(2) . .
C14 N6 Ni2 116.6(2) . .
C20 N7 C16 113.4(4) 2_675 .
C20 N7 Ni3 105.7(3) 2_675 .
C16 N7 Ni3 116.6(3) . .
C19 N8 C18 113.7(4) . .
C19 N8 Ni3 106.1(3) . .
C18 N8 Ni3 116.9(3) . .
C21 N9 C25 119.1(3) . .
C21 N9 Ni4 113.1(2) . .
C25 N9 Ni4 127.8(3) . .
C32 N10 C28 118.5(3) . .
C32 N10 Ni4 129.4(2) . .
C28 N10 Ni4 112.0(2) . .
C39 N11 C35 119.9(3) . .
C39 N11 Ni4 128.2(2) . .
C35 N11 Ni4 111.6(2) . .
C26 O1 Ni4 114.9(2) . .
C33 O5 Ni4 115.6(2) . .
C33 O6 Ni1 129.1(2) . .
C34 O7 Ni1 125.6(2) . 1_655
C40 O9 Ni4 114.8(2) . .
C41 O11 Ni2 127.9(2) . .
N1 C1 C2 110.0(4) . .
N2 C2 C1 109.3(4) . .
N2 C3 C4 111.9(4) . .
C3 C4 C5 114.8(4) . .
N3 C5 C4 111.5(4) . .
N3 C6 C7 110.1(4) . .
N4 C7 C6 108.9(4) . .
N4 C8 C9 113.6(3) . .
C8 C9 C10 116.1(3) . .
N1 C10 C9 113.2(3) . .
N5 C11 C15 109.0(3) . 2_656
N5 C12 C13 112.5(3) . .
C14 C13 C12 116.1(3) . .
N6 C14 C13 111.9(3) . .
N6 C15 C11 109.9(3) . 2_656
C17 C16 N7 110.7(4) . .
C16 C17 C18 117.6(4) . .
N8 C18 C17 111.9(5) . .
N8 C19 C20 108.3(4) . .
N7 C20 C19 108.5(4) 2_675 .
N9 C21 C22 122.6(3) . .
N9 C21 C26 115.4(3) . .
C22 C21 C26 122.0(3) . .
C21 C22 C23 117.8(4) . .
C24 C23 C22 120.0(3) . .
C23 C24 C25 119.1(3) . .
C23 C24 C27 121.3(3) . .
C25 C24 C27 119.6(3) . .
N9 C25 C24 121.5(3) . .
O2 C26 O1 126.2(4) . .
O2 C26 C21 118.3(3) . .
O1 C26 C21 115.5(3) . .
O3 C27 O4 122.4(4) . .
O3 C27 C24 119.4(3) . .
O4 C27 C24 118.1(3) . .
N10 C28 C29 122.8(3) . .
N10 C28 C33 114.9(3) . .
C29 C28 C33 122.2(3) . .
C28 C29 C30 118.0(3) . .
C29 C30 C31 120.5(3) . .
C30 C31 C32 117.5(3) . .
C30 C31 C34 121.1(3) . .
C32 C31 C34 121.4(3) . .
N10 C32 C31 122.5(3) . .
O6 C33 O5 126.1(3) . .
O6 C33 C28 117.0(3) . .
O5 C33 C28 116.9(3) . .
O8 C34 O7 127.1(3) . .
O8 C34 C31 116.8(3) . .
O7 C34 C31 116.0(3) . .
N11 C35 C36 120.7(3) . .
N11 C35 C40 115.3(3) . .
C36 C35 C40 124.0(3) . .
C37 C36 C35 119.7(3) . .
C38 C37 C36 119.1(3) . .
C37 C38 C39 118.6(3) . .
C37 C38 C41 120.9(3) . .
C39 C38 C41 120.4(3) . .
N11 C39 C38 121.9(3) . .
O10 C40 O9 125.7(3) . .
O10 C40 C35 118.0(3) . .
O9 C40 C35 116.3(3) . .
O12 C41 O11 126.3(3) . .
O12 C41 C38 117.1(3) . .
O11 C41 C38 116.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.064(3) .
Ni1 N1 2.068(4) .
Ni1 N3 2.074(4) .
Ni1 N4 2.075(3) .
Ni1 O7 2.123(2) 1_455
Ni1 O6 2.126(2) .
Ni2 N6 2.064(3) 2_656
Ni2 N6 2.064(3) .
Ni2 N5 2.069(3) .
Ni2 N5 2.069(3) 2_656
Ni2 O11 2.159(2) 2_656
Ni2 O11 2.159(2) .
Ni3 N8 2.046(4) 2_675
Ni3 N8 2.046(4) .
Ni3 N7 2.060(4) 2_675
Ni3 N7 2.060(4) .
Ni3 O13 2.130(3) 2_675
Ni3 O13 2.130(3) .
Ni4 O5 2.046(2) .
Ni4 N9 2.048(3) .
Ni4 O1 2.054(3) .
Ni4 O9 2.055(3) .
Ni4 N10 2.078(3) .
Ni4 N11 2.079(3) .
N1 C1 1.466(6) .
N1 C10 1.477(5) .
N2 C3 1.476(6) .
N2 C2 1.482(6) .
N3 C5 1.475(6) .
N3 C6 1.478(6) .
N4 C7 1.470(6) .
N4 C8 1.481(5) .
N5 C11 1.477(5) .
N5 C12 1.483(5) .
N6 C15 1.471(5) .
N6 C14 1.479(5) .
N7 C20 1.473(6) 2_675
N7 C16 1.488(7) .
N8 C19 1.469(7) .
N8 C18 1.491(7) .
N9 C21 1.332(5) .
N9 C25 1.348(5) .
N10 C32 1.333(4) .
N10 C28 1.348(4) .
N11 C39 1.336(4) .
N11 C35 1.343(5) .
O1 C26 1.274(5) .
O2 C26 1.233(5) .
O3 C27 1.262(5) .
O4 C27 1.268(4) .
O5 C33 1.249(4) .
O6 C33 1.242(4) .
O7 C34 1.263(4) .
O7 Ni1 2.123(2) 1_655
O8 C34 1.236(4) .
O9 C40 1.256(4) .
O10 C40 1.241(5) .
O11 C41 1.258(4) .
O12 C41 1.238(5) .
C1 C2 1.508(7) .
C3 C4 1.514(8) .
C4 C5 1.519(7) .
C6 C7 1.494(7) .
C8 C9 1.510(7) .
C9 C10 1.514(6) .
C11 C15 1.512(6) 2_656
C12 C13 1.521(6) .
C13 C14 1.516(6) .
C15 C11 1.512(6) 2_656
C16 C17 1.487(8) .
C17 C18 1.540(9) .
C19 C20 1.494(8) .
C20 N7 1.473(6) 2_675
C21 C22 1.382(5) .
C21 C26 1.529(5) .
C22 C23 1.399(6) .
C23 C24 1.357(6) .
C24 C25 1.390(5) .
C24 C27 1.479(5) .
C28 C29 1.377(5) .
C28 C33 1.517(4) .
C29 C30 1.379(4) .
C30 C31 1.385(4) .
C31 C32 1.398(5) .
C31 C34 1.514(4) .
C35 C36 1.388(5) .
C35 C40 1.520(5) .
C36 C37 1.382(5) .
C37 C38 1.380(5) .
C38 C39 1.393(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
O13 H13 O10 0.838(19) 1.95(3) 2.730(4) 155(5) 1_565
O13 H13' O4 0.842(19) 1.87(2) 2.694(4) 168(5) 1_465
N7 H7 O3 1.04(5) 2.04(5) 2.956(5) 146(4) 1_465
N6 H6 O12 0.862(19) 2.23(3) 2.928(4) 138(3) .
N5 H5 O15 0.84(2) 2.32(4) 3.034(6) 142(5) 2_666
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 0.038 0.500 0.000 220.3 47.9
2 0.500 0.500 0.500 22.4 1.1
