#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:15:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180419 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/88/7208878.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_7208878
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 Co N11 Ni2 O16'
_chemical_formula_weight         1144.39
_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                94.3510(10)
_cell_angle_beta                 91.2180(10)
_cell_angle_gamma                113.6270(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4952(9)
_cell_length_b                   11.5504(8)
_cell_length_c                   21.6426(16)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.20
_cell_volume                     2620.9(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19400
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        3.70
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9370
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         11891
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0519
_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)+(0.1380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                8546
_reflns_number_total             11891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26072g.txt
_cod_data_source_block           mo_01119a
_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               7208878
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 0.18614(4) 0.25702(4) 0.75661(2) 0.01866(14) Uani 1 1 d .
Ni2 Ni 0.5000 1.0000 0.5000 0.01567(16) Uani 1 2 d S
Ni3 Ni 0.5000 1.0000 0.0000 0.02270(18) Uani 1 2 d SD
Co1 Co -0.08381(4) 0.54514(5) 0.73211(2) 0.01541(14) Uani 1 1 d .
N1 N 0.1716(3) 0.2210(3) 0.84909(17) 0.0244(7) Uani 1 1 d D
H1 H 0.236(4) 0.205(5) 0.861(2) 0.042(15) Uiso 1 1 d D
N2 N 0.2569(3) 0.4466(3) 0.79051(19) 0.0278(8) Uani 1 1 d .
H2 H 0.206(5) 0.485(5) 0.789(2) 0.029(13) Uiso 1 1 d .
N3 N 0.1946(3) 0.2909(3) 0.66428(18) 0.0268(8) Uani 1 1 d .
H3 H 0.114(4) 0.308(4) 0.654(2) 0.021(11) Uiso 1 1 d .
N4 N 0.1157(3) 0.0660(3) 0.72367(17) 0.0221(7) Uani 1 1 d .
H4 H 0.178(5) 0.039(5) 0.721(2) 0.037(14) Uiso 1 1 d .
N5 N 0.3993(3) 0.8209(3) 0.45548(15) 0.0200(7) Uani 1 1 d D
H5 H 0.332(3) 0.776(4) 0.4801(19) 0.024 Uiso 1 1 d D
N6 N 0.3665(3) 1.0698(3) 0.47620(15) 0.0201(7) Uani 1 1 d .
H6 H 0.300(5) 1.040(5) 0.502(2) 0.036(14) Uiso 1 1 d .
N7 N 0.3344(4) 1.0262(4) 0.00935(18) 0.0304(8) Uani 1 1 d .
H7 H 0.345(5) 1.067(5) 0.045(2) 0.024(12) Uiso 1 1 d .
N8 N 0.4486(4) 0.8547(4) 0.05621(18) 0.0341(9) Uani 1 1 d D
H8 H 0.446(5) 0.894(3) 0.0955(9) 0.046(16) Uiso 1 1 d D
N9 N -0.2037(3) 0.6420(3) 0.73407(15) 0.0167(6) Uani 1 1 d .
N10 N -0.2323(3) 0.3732(3) 0.75299(15) 0.0168(6) Uani 1 1 d .
N11 N 0.0899(3) 0.6949(3) 0.71427(15) 0.0168(6) Uani 1 1 d .
O1 O -0.1435(3) 0.5234(3) 0.63932(13) 0.0221(6) Uani 1 1 d .
O2 O -0.2460(3) 0.5902(3) 0.57068(14) 0.0314(7) Uani 1 1 d .
O3 O -0.3198(5) 0.7939(5) 0.88820(17) 0.0627(14) Uani 1 1 d .
O4 O -0.4208(3) 0.8758(3) 0.82969(14) 0.0306(7) Uani 1 1 d .
O5 O 0.0109(3) 0.4256(3) 0.73264(14) 0.0240(6) Uani 1 1 d .
O6 O -0.0077(2) 0.2350(3) 0.75538(14) 0.0231(6) Uani 1 1 d .
O7 O -0.6231(3) 0.2728(3) 0.75599(15) 0.0253(6) Uani 1 1 d .
O8 O -0.6421(3) 0.1097(3) 0.81127(16) 0.0312(7) Uani 1 1 d .
O9 O -0.0053(3) 0.6171(3) 0.82122(13) 0.0253(6) Uani 1 1 d .
O10 O 0.1838(3) 0.7090(3) 0.87242(13) 0.0314(7) Uani 1 1 d .
O11 O 0.4098(2) 0.9365(3) 0.58463(12) 0.0211(6) Uani 1 1 d .
O12 O 0.2054(3) 0.8830(3) 0.55623(14) 0.0357(8) Uani 1 1 d .
O13 O 0.5775(3) 1.1313(3) 0.08008(14) 0.0368(8) Uani 1 1 d D
H13 H 0.663(3) 1.169(4) 0.101(2) 0.019(11) Uiso 1 1 d D
H13' H 0.527(3) 1.130(4) 0.1070(12) 0.028 Uiso 1 1 d D
C1 C 0.1860(5) 0.3403(5) 0.8844(2) 0.0358(11) Uani 1 1 d .
H1A H 0.2099 0.3390 0.9285 0.043 Uiso 1 1 calc R
H1B H 0.1046 0.3505 0.8824 0.043 Uiso 1 1 calc R
C2 C 0.2879(4) 0.4490(4) 0.8569(2) 0.0358(11) Uani 1 1 d .
H2A H 0.2950 0.5304 0.8787 0.043 Uiso 1 1 calc R
H2B H 0.3708 0.4427 0.8625 0.043 Uiso 1 1 calc R
C3 C 0.3588(4) 0.5345(4) 0.7556(3) 0.0366(11) Uani 1 1 d .
H3A H 0.4351 0.5152 0.7593 0.044 Uiso 1 1 calc R
H3B H 0.3820 0.6225 0.7740 0.044 Uiso 1 1 calc R
C4 C 0.3179(4) 0.5244(4) 0.6866(3) 0.0388(12) Uani 1 1 d .
H4A H 0.2342 0.5299 0.6836 0.047 Uiso 1 1 calc R
H4B H 0.3798 0.5981 0.6676 0.047 Uiso 1 1 calc R
C5 C 0.3077(4) 0.4029(5) 0.6488(3) 0.0377(12) Uani 1 1 d .
H5A H 0.3018 0.4132 0.6040 0.045 Uiso 1 1 calc R
H5B H 0.3855 0.3884 0.6574 0.045 Uiso 1 1 calc R
C6 C 0.1829(5) 0.1721(5) 0.6289(2) 0.0368(11) Uani 1 1 d .
H6A H 0.2651 0.1634 0.6313 0.044 Uiso 1 1 calc R
H6B H 0.1591 0.1728 0.5848 0.044 Uiso 1 1 calc R
C7 C 0.0824(4) 0.0637(4) 0.6565(2) 0.0323(10) Uani 1 1 d .
H7A H -0.0006 0.0701 0.6516 0.039 Uiso 1 1 calc R
H7B H 0.0748 -0.0175 0.6344 0.039 Uiso 1 1 calc R
C8 C 0.0111(4) -0.0215(4) 0.7573(2) 0.0268(9) Uani 1 1 d .
H8A H -0.0111 -0.1096 0.7393 0.032 Uiso 1 1 calc R
H8B H -0.0648 -0.0022 0.7516 0.032 Uiso 1 1 calc R
C9 C 0.0456(4) -0.0116(4) 0.8264(2) 0.0315(10) Uani 1 1 d .
H9A H -0.0202 -0.0838 0.8446 0.038 Uiso 1 1 calc R
H9B H 0.1271 -0.0212 0.8313 0.038 Uiso 1 1 calc R
C10 C 0.0587(4) 0.1100(4) 0.8636(2) 0.0296(10) Uani 1 1 d .
H10A H -0.0183 0.1258 0.8551 0.036 Uiso 1 1 calc R
H10B H 0.0640 0.0992 0.9084 0.036 Uiso 1 1 calc R
C11 C 0.4899(4) 0.7624(4) 0.4495(2) 0.0271(9) Uani 1 1 d .
H11A H 0.5447 0.7955 0.4147 0.033 Uiso 1 1 calc R
H11B H 0.4440 0.6693 0.4405 0.033 Uiso 1 1 calc R
C12 C 0.3320(4) 0.8183(4) 0.39506(19) 0.0266(9) Uani 1 1 d .
H12A H 0.2828 0.7289 0.3786 0.032 Uiso 1 1 calc R
H12B H 0.3959 0.8592 0.3648 0.032 Uiso 1 1 calc R
C13 C 0.2427(4) 0.8854(4) 0.4012(2) 0.0294(10) Uani 1 1 d .
H13A H 0.1878 0.8640 0.3625 0.035 Uiso 1 1 calc R
H13B H 0.1868 0.8519 0.4355 0.035 Uiso 1 1 calc R
C14 C 0.3067(4) 1.0287(4) 0.4132(2) 0.0267(9) Uani 1 1 d .
H14A H 0.3723 1.0623 0.3827 0.032 Uiso 1 1 calc R
H14B H 0.2428 1.0647 0.4071 0.032 Uiso 1 1 calc R
C15 C 0.4287(4) 1.2075(4) 0.4901(2) 0.0254(9) Uani 1 1 d .
H15A H 0.3639 1.2434 0.4942 0.030 Uiso 1 1 calc R
H15B H 0.4828 1.2460 0.4559 0.030 Uiso 1 1 calc R
C16 C 0.2149(4) 0.9075(5) 0.0102(2) 0.0404(12) Uani 1 1 d .
H16A H 0.1992 0.8567 -0.0304 0.048 Uiso 1 1 calc R
H16B H 0.1417 0.9306 0.0170 0.048 Uiso 1 1 calc R
C17 C 0.2260(5) 0.8290(6) 0.0611(3) 0.0506(15) Uani 1 1 d .
H17A H 0.2542 0.8849 0.1003 0.061 Uiso 1 1 calc R
H17B H 0.1404 0.7632 0.0666 0.061 Uiso 1 1 calc R
C18 C 0.3143(5) 0.7653(5) 0.0507(3) 0.0452(13) Uani 1 1 d .
H18A H 0.3001 0.7022 0.0814 0.054 Uiso 1 1 calc R
H18B H 0.2949 0.7190 0.0088 0.054 Uiso 1 1 calc R
C19 C 0.5372(6) 0.7924(5) 0.0434(3) 0.0459(13) Uani 1 1 d .
H19A H 0.5106 0.7383 0.0036 0.055 Uiso 1 1 calc R
H19B H 0.5361 0.7381 0.0768 0.055 Uiso 1 1 calc R
C20 C 0.6688(6) 0.8933(6) 0.0400(3) 0.0463(13) Uani 1 1 d .
H20A H 0.6969 0.9454 0.0804 0.056 Uiso 1 1 calc R
H20B H 0.7292 0.8538 0.0305 0.056 Uiso 1 1 calc R
C21 C -0.2516(4) 0.6484(3) 0.67780(18) 0.0181(7) Uani 1 1 d .
C22 C -0.3311(4) 0.7093(4) 0.66920(19) 0.0227(8) Uani 1 1 d .
H22 H -0.3641 0.7121 0.6290 0.027 Uiso 1 1 calc R
C23 C -0.3613(4) 0.7668(4) 0.72153(19) 0.0232(8) Uani 1 1 d .
H23 H -0.4132 0.8125 0.7168 0.028 Uiso 1 1 calc R
C24 C -0.3181(4) 0.7589(4) 0.77935(18) 0.0190(8) Uani 1 1 d .
C25 C -0.2370(4) 0.6959(4) 0.78345(18) 0.0193(8) Uani 1 1 d .
H25 H -0.2040 0.6912 0.8233 0.023 Uiso 1 1 calc R
C26 C -0.2116(4) 0.5813(4) 0.62398(18) 0.0197(8) Uani 1 1 d .
C27 C -0.3545(4) 0.8140(4) 0.83717(19) 0.0246(9) Uani 1 1 d .
C28 C -0.1907(3) 0.2804(3) 0.75906(16) 0.0142(7) Uani 1 1 d .
C29 C -0.2696(3) 0.1597(4) 0.77312(18) 0.0175(7) Uani 1 1 d .
H29 H -0.2378 0.0961 0.7769 0.021 Uiso 1 1 calc R
C30 C -0.3969(3) 0.1346(3) 0.78146(17) 0.0168(7) Uani 1 1 d .
H30 H -0.4531 0.0535 0.7922 0.020 Uiso 1 1 calc R
C31 C -0.4417(3) 0.2280(4) 0.77405(18) 0.0177(7) Uani 1 1 d .
C32 C -0.3553(3) 0.3462(4) 0.75978(18) 0.0175(7) Uani 1 1 d .
H32 H -0.3852 0.4107 0.7546 0.021 Uiso 1 1 calc R
C33 C -0.0514(3) 0.3177(3) 0.74799(18) 0.0167(7) Uani 1 1 d .
C34 C -0.5814(4) 0.2010(4) 0.78114(19) 0.0188(8) Uani 1 1 d .
C35 C 0.1689(4) 0.7383(3) 0.76509(17) 0.0164(7) Uani 1 1 d .
C36 C 0.2937(4) 0.8263(4) 0.76263(18) 0.0231(8) Uani 1 1 d .
H36 H 0.3490 0.8550 0.7989 0.028 Uiso 1 1 calc R
C37 C 0.3353(4) 0.8710(4) 0.70630(19) 0.0230(8) Uani 1 1 d .
H37 H 0.4208 0.9293 0.7035 0.028 Uiso 1 1 calc R
C38 C 0.2538(3) 0.8317(3) 0.65404(17) 0.0152(7) Uani 1 1 d .
C39 C 0.1298(4) 0.7422(3) 0.66041(17) 0.0177(7) Uani 1 1 d .
H39 H 0.0719 0.7142 0.6250 0.021 Uiso 1 1 calc R
C40 C 0.1121(4) 0.6847(4) 0.82453(18) 0.0193(8) Uani 1 1 d .
C41 C 0.2918(4) 0.8875(4) 0.59260(18) 0.0182(7) Uani 1 1 d .
O14 O 0.0381(4) 0.2421(4) 0.49826(18) 0.0515(10) Uani 1 1 d .
O15 O 0.2426(5) 0.5985(4) 0.5232(2) 0.0688(15) Uani 1 1 d .
O16 O -0.0383(4) 0.5731(4) 0.41206(19) 0.0539(10) 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'
Co Co 0.3494 0.9721 '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
N3 Ni1 N1 178.23(14) . .
N3 Ni1 N2 95.37(16) . .
N1 Ni1 N2 85.14(15) . .
N3 Ni1 N4 85.34(15) . .
N1 Ni1 N4 94.16(14) . .
N2 Ni1 N4 179.23(15) . .
N3 Ni1 O7 88.94(13) . 1_655
N1 Ni1 O7 92.77(13) . 1_655
N2 Ni1 O7 88.07(13) . 1_655
N4 Ni1 O7 91.66(12) . 1_655
N3 Ni1 O6 90.48(13) . .
N1 Ni1 O6 87.80(12) . .
N2 Ni1 O6 93.86(12) . .
N4 Ni1 O6 86.41(12) . .
O7 Ni1 O6 178.02(12) 1_655 .
N5 Ni2 N5 179.999(1) 2_676 .
N5 Ni2 N6 94.81(13) 2_676 2_676
N5 Ni2 N6 85.19(13) . 2_676
N5 Ni2 N6 85.19(13) 2_676 .
N5 Ni2 N6 94.81(13) . .
N6 Ni2 N6 180.000(1) 2_676 .
N5 Ni2 O11 89.86(12) 2_676 2_676
N5 Ni2 O11 90.14(12) . 2_676
N6 Ni2 O11 91.93(12) 2_676 2_676
N6 Ni2 O11 88.07(12) . 2_676
N5 Ni2 O11 90.14(12) 2_676 .
N5 Ni2 O11 89.86(12) . .
N6 Ni2 O11 88.07(12) 2_676 .
N6 Ni2 O11 91.93(12) . .
O11 Ni2 O11 180.000(1) 2_676 .
N8 Ni3 N8 179.999(1) 2_675 .
N8 Ni3 N7 94.01(17) 2_675 2_675
N8 Ni3 N7 85.99(17) . 2_675
N8 Ni3 N7 85.99(17) 2_675 .
N8 Ni3 N7 94.01(17) . .
N7 Ni3 N7 180.0 2_675 .
N8 Ni3 O13 89.02(15) 2_675 2_675
N8 Ni3 O13 90.98(15) . 2_675
N7 Ni3 O13 87.84(14) 2_675 2_675
N7 Ni3 O13 92.16(14) . 2_675
N8 Ni3 O13 90.98(15) 2_675 .
N8 Ni3 O13 89.02(15) . .
N7 Ni3 O13 92.16(14) 2_675 .
N7 Ni3 O13 87.84(14) . .
O13 Ni3 O13 180.0 2_675 .
O1 Co1 O5 101.50(12) . .
O1 Co1 O9 164.89(12) . .
O5 Co1 O9 88.01(12) . .
O1 Co1 N9 78.56(12) . .
O5 Co1 N9 171.45(12) . .
O9 Co1 N9 93.79(12) . .
O1 Co1 N11 90.21(12) . .
O5 Co1 N11 88.70(12) . .
O9 Co1 N11 78.18(12) . .
N9 Co1 N11 99.84(12) . .
O1 Co1 N10 94.12(12) . .
O5 Co1 N10 78.86(11) . .
O9 Co1 N10 99.27(12) . .
N9 Co1 N10 92.60(12) . .
N11 Co1 N10 167.41(12) . .
C1 N1 C10 114.0(4) . .
C1 N1 Ni1 106.4(3) . .
C10 N1 Ni1 116.0(3) . .
C1 N1 H1 107(4) . .
C10 N1 H1 104(4) . .
Ni1 N1 H1 109(4) . .
C2 N2 C3 115.7(4) . .
C2 N2 Ni1 105.5(3) . .
C3 N2 Ni1 115.7(3) . .
C2 N2 H2 105(3) . .
C3 N2 H2 97(3) . .
Ni1 N2 H2 117(3) . .
C6 N3 C5 112.8(4) . .
C6 N3 Ni1 106.5(3) . .
C5 N3 Ni1 115.2(3) . .
C6 N3 H3 109(2) . .
C5 N3 H3 108(2) . .
Ni1 N3 H3 106(2) . .
C8 N4 C7 113.6(3) . .
C8 N4 Ni1 116.2(3) . .
C7 N4 Ni1 104.6(2) . .
C8 N4 H4 110(3) . .
C7 N4 H4 101(3) . .
Ni1 N4 H4 111(3) . .
C11 N5 C12 113.1(3) . .
C11 N5 Ni2 105.7(2) . .
C12 N5 Ni2 114.9(2) . .
C11 N5 H5 112(3) . .
C12 N5 H5 103(3) . .
Ni2 N5 H5 108(3) . .
C15 N6 C14 114.2(3) . .
C15 N6 Ni2 106.0(2) . .
C14 N6 Ni2 115.6(3) . .
C15 N6 H6 107(3) . .
C14 N6 H6 104(3) . .
Ni2 N6 H6 109(3) . .
C20 N7 C16 113.8(4) 2_675 .
C20 N7 Ni3 105.6(3) 2_675 .
C16 N7 Ni3 115.9(3) . .
C20 N7 H7 110(3) 2_675 .
C16 N7 H7 107(3) . .
Ni3 N7 H7 104(3) . .
C18 N8 C19 113.0(4) . .
C18 N8 Ni3 116.4(3) . .
C19 N8 Ni3 105.0(3) . .
C18 N8 H8 96(3) . .
C19 N8 H8 123(3) . .
Ni3 N8 H8 103.9(16) . .
C25 N9 C21 118.0(3) . .
C25 N9 Co1 128.1(3) . .
C21 N9 Co1 114.0(2) . .
C32 N10 C28 118.3(3) . .
C32 N10 Co1 129.7(3) . .
C28 N10 Co1 112.1(2) . .
C39 N11 C35 119.2(3) . .
C39 N11 Co1 128.9(3) . .
C35 N11 Co1 111.8(2) . .
C26 O1 Co1 117.1(2) . .
C33 O5 Co1 115.9(2) . .
C33 O6 Ni1 128.3(2) . .
C34 O7 Ni1 125.4(2) . 1_455
C40 O9 Co1 114.9(2) . .
C41 O11 Ni2 127.2(2) . .
Ni3 O13 H13 132(2) . .
Ni3 O13 H13' 116.1(18) . .
H13 O13 H13' 107(3) . .
N1 C1 C2 108.8(4) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 C1 110.2(4) . .
N2 C2 H2A 109.6 . .
C1 C2 H2A 109.6 . .
N2 C2 H2B 109.6 . .
C1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N2 C3 C4 111.8(4) . .
N2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 114.9(4) . .
C5 C4 H4A 108.5 . .
C3 C4 H4A 108.5 . .
C5 C4 H4B 108.5 . .
C3 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
N3 C5 C4 111.6(4) . .
N3 C5 H5A 109.3 . .
C4 C5 H5A 109.3 . .
N3 C5 H5B 109.3 . .
C4 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
N3 C6 C7 108.1(4) . .
N3 C6 H6A 110.1 . .
C7 C6 H6A 110.1 . .
N3 C6 H6B 110.1 . .
C7 C6 H6B 110.1 . .
H6A C6 H6B 108.4 . .
N4 C7 C6 110.0(4) . .
N4 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
N4 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
N4 C8 C9 112.3(3) . .
N4 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N4 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
C10 C9 C8 116.1(4) . .
C10 C9 H9A 108.3 . .
C8 C9 H9A 108.3 . .
C10 C9 H9B 108.3 . .
C8 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
N1 C10 C9 112.9(3) . .
N1 C10 H10A 109.0 . .
C9 C10 H10A 109.0 . .
N1 C10 H10B 109.0 . .
C9 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
N5 C11 C15 109.0(3) . 2_676
N5 C11 H11A 109.9 . .
C15 C11 H11A 109.9 2_676 .
N5 C11 H11B 109.9 . .
C15 C11 H11B 109.9 2_676 .
H11A C11 H11B 108.3 . .
N5 C12 C13 112.7(3) . .
N5 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N5 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 115.4(4) . .
C14 C13 H13A 108.4 . .
C12 C13 H13A 108.4 . .
C14 C13 H13B 108.4 . .
C12 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
N6 C14 C13 112.3(3) . .
N6 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
N6 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
N6 C15 C11 109.1(3) . 2_676
N6 C15 H15A 109.9 . .
C11 C15 H15A 109.9 2_676 .
N6 C15 H15B 109.9 . .
C11 C15 H15B 109.9 2_676 .
H15A C15 H15B 108.3 . .
N7 C16 C17 110.7(4) . .
N7 C16 H16A 109.5 . .
C17 C16 H16A 109.5 . .
N7 C16 H16B 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C18 C17 C16 115.9(4) . .
C18 C17 H17A 108.3 . .
C16 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
C16 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
N8 C18 C17 112.7(4) . .
N8 C18 H18A 109.0 . .
C17 C18 H18A 109.0 . .
N8 C18 H18B 109.0 . .
C17 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
N8 C19 C20 108.7(4) . .
N8 C19 H19A 110.0 . .
C20 C19 H19A 110.0 . .
N8 C19 H19B 110.0 . .
C20 C19 H19B 110.0 . .
H19A C19 H19B 108.3 . .
N7 C20 C19 108.2(4) 2_675 .
N7 C20 H20A 110.1 2_675 .
C19 C20 H20A 110.1 . .
N7 C20 H20B 110.1 2_675 .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
N9 C21 C22 122.8(4) . .
N9 C21 C26 114.7(3) . .
C22 C21 C26 122.5(4) . .
C21 C22 C23 117.5(4) . .
C21 C22 H22 121.2 . .
C23 C22 H22 121.2 . .
C24 C23 C22 121.3(4) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 117.0(4) . .
C23 C24 C27 122.7(3) . .
C25 C24 C27 120.3(3) . .
N9 C25 C24 123.3(4) . .
N9 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
O2 C26 O1 126.7(4) . .
O2 C26 C21 117.9(3) . .
O1 C26 C21 115.4(3) . .
O3 C27 O4 124.6(4) . .
O3 C27 C24 118.7(4) . .
O4 C27 C24 116.7(4) . .
N10 C28 C29 122.9(3) . .
N10 C28 C33 114.7(3) . .
C29 C28 C33 122.4(3) . .
C28 C29 C30 117.9(3) . .
C28 C29 H29 121.1 . .
C30 C29 H29 121.1 . .
C31 C30 C29 119.9(3) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 118.0(3) . .
C30 C31 C34 120.6(3) . .
C32 C31 C34 121.4(3) . .
N10 C32 C31 123.0(3) . .
N10 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
O5 C33 O6 125.0(3) . .
O5 C33 C28 118.3(3) . .
O6 C33 C28 116.6(3) . .
O8 C34 O7 127.2(4) . .
O8 C34 C31 116.1(3) . .
O7 C34 C31 116.7(3) . .
N11 C35 C36 121.7(3) . .
N11 C35 C40 115.1(3) . .
C36 C35 C40 123.2(3) . .
C37 C36 C35 118.5(4) . .
C37 C36 H36 120.7 . .
C35 C36 H36 120.7 . .
C38 C37 C36 120.6(4) . .
C38 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C37 C38 C39 117.3(3) . .
C37 C38 C41 122.3(3) . .
C39 C38 C41 120.3(3) . .
N11 C39 C38 122.6(3) . .
N11 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
O10 C40 O9 125.0(4) . .
O10 C40 C35 118.7(3) . .
O9 C40 C35 116.3(3) . .
O12 C41 O11 126.7(4) . .
O12 C41 C38 117.2(3) . .
O11 C41 C38 116.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N3 2.062(4) .
Ni1 N1 2.072(4) .
Ni1 N2 2.073(4) .
Ni1 N4 2.083(3) .
Ni1 O7 2.127(3) 1_655
Ni1 O6 2.138(3) .
Ni2 N5 2.069(3) 2_676
Ni2 N5 2.069(3) .
Ni2 N6 2.072(3) 2_676
Ni2 N6 2.072(3) .
Ni2 O11 2.155(3) 2_676
Ni2 O11 2.155(3) .
Ni3 N8 2.047(4) 2_675
Ni3 N8 2.047(4) .
Ni3 N7 2.055(4) 2_675
Ni3 N7 2.055(4) .
Ni3 O13 2.133(3) 2_675
Ni3 O13 2.133(3) .
Co1 O1 2.072(3) .
Co1 O5 2.074(3) .
Co1 O9 2.075(3) .
Co1 N9 2.094(3) .
Co1 N11 2.120(3) .
Co1 N10 2.125(3) .
N1 C1 1.470(6) .
N1 C10 1.474(5) .
N1 H1 0.87(2) .
N2 C2 1.468(6) .
N2 C3 1.474(6) .
N2 H2 0.87(5) .
N3 C6 1.475(6) .
N3 C5 1.487(6) .
N3 H3 1.04(5) .
N4 C8 1.473(5) .
N4 C7 1.492(6) .
N4 H4 0.89(5) .
N5 C11 1.454(5) .
N5 C12 1.497(5) .
N5 H5 0.938(19) .
N6 C15 1.463(5) .
N6 C14 1.469(5) .
N6 H6 0.92(5) .
N7 C20 1.478(7) 2_675
N7 C16 1.504(6) .
N7 H7 0.85(5) .
N8 C18 1.469(7) .
N8 C19 1.484(7) .
N8 H8 0.939(19) .
N9 C25 1.336(5) .
N9 C21 1.345(5) .
N10 C32 1.335(5) .
N10 C28 1.350(5) .
N11 C39 1.337(5) .
N11 C35 1.340(5) .
O1 C26 1.270(5) .
O2 C26 1.236(5) .
O3 C27 1.236(5) .
O4 C27 1.250(5) .
O5 C33 1.239(5) .
O6 C33 1.263(4) .
O7 C34 1.260(5) .
O7 Ni1 2.127(3) 1_455
O8 C34 1.249(5) .
O9 C40 1.256(5) .
O10 C40 1.252(5) .
O11 C41 1.265(4) .
O12 C41 1.235(5) .
O13 H13 0.98(4) .
O13 H13' 0.825(17) .
C1 C2 1.505(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.539(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.529(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.497(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.524(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.516(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C15 1.524(6) 2_676
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.517(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.516(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C11 1.524(6) 2_676
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.513(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.485(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.502(8) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N7 1.478(7) 2_675
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.377(5) .
C21 C26 1.529(5) .
C22 C23 1.390(6) .
C22 H22 0.9500 .
C23 C24 1.359(6) .
C23 H23 0.9500 .
C24 C25 1.399(5) .
C24 C27 1.504(5) .
C25 H25 0.9500 .
C28 C29 1.386(5) .
C28 C33 1.512(5) .
C29 C30 1.392(5) .
C29 H29 0.9500 .
C30 C31 1.387(5) .
C30 H30 0.9500 .
C31 C32 1.391(5) .
C31 C34 1.522(5) .
C32 H32 0.9500 .
C35 C36 1.391(5) .
C35 C40 1.516(5) .
C36 C37 1.380(5) .
C36 H36 0.9500 .
C37 C38 1.378(5) .
C37 H37 0.9500 .
C38 C39 1.403(5) .
C38 C41 1.518(5) .
C39 H39 0.9500 .
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
N5 H5 O15 0.938(19) 2.19(3) 2.994(5) 143(4) .
N6 H6 O12 0.92(5) 2.16(5) 2.930(4) 140(4) .
N7 H7 O3 0.85(5) 2.19(5) 2.977(5) 154(4) 2_576
O13 H13' O4 0.825(17) 1.845(18) 2.669(4) 176(5) 2_576
O13 H13 O10 0.98(4) 1.81(4) 2.742(4) 158(4) 2_676
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 -0.008 -0.045 0.000 302.1 44.5
2 0.000 0.000 0.500 24.1 1.1
3 0.500 0.500 0.500 32.9 1.6
