#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501571.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_4501571
loop_
_publ_author_name
'Hulvey, Zeric'
'Furman, Joshua D.'
'Turner, Sara A.'
'Tang, Min'
'Cheetham, Anthony K.'
_publ_section_title
;
 Dimensionality Trends in Metal−Organic Frameworks Containing
 Perfluorinated or Nonfluorinated Benzenedicarboxylates
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2041
_journal_paper_doi               10.1021/cg100121n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H64 N6 Ni3 O20'
_chemical_formula_weight         1365.27
_chemical_name_common            Nickel-bipyridylethane-isophthalate
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.234(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1103(9)
_cell_length_b                   26.854(3)
_cell_length_c                   13.3316(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3457.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Area Detector CCD'
_diffrn_measurement_method       'Phi and Omega 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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22761
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.488
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0848
_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)+(0.1920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2767
_reflns_number_gt                2824
_reflns_number_total             5102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100121n_si_002.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3457.1(5)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4501571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.96037(11) 0.10166(4) 0.61312(9) 0.0327(4) Uani 1 1 d D . .
Ni2 Ni 0.49930(15) 0.2500 -0.01039(13) 0.0321(5) Uani 1 2 d SD . .
C1 C 0.1921(14) 0.2500 0.1962(12) 0.053(4) Uani 1 2 d S . .
H1 H 0.2879 0.2500 0.2249 0.064 Uiso 1 2 calc SR . .
C2 C 0.1327(13) 0.2500 0.0891(10) 0.039(3) Uani 1 2 d S A .
C3 C 0.2224(13) 0.2500 0.0180(12) 0.044(4) Uani 1 2 d S . .
C4 C -0.0093(12) 0.2500 0.0490(11) 0.036(3) Uani 1 2 d S . .
H4 H -0.0496 0.2500 -0.0234 0.043 Uiso 1 2 calc SR A .
C5 C -0.0327(13) 0.2500 0.2205(11) 0.043(3) Uani 1 2 d S . .
H5 H -0.0896 0.2500 0.2641 0.051 Uiso 1 2 calc SR A .
C6 C 0.3639(10) 0.0059(4) 0.6457(7) 0.045(3) Uani 1 1 d . . .
H6 H 0.2826 -0.0070 0.6543 0.054 Uiso 1 1 calc R . .
C7 C 0.1032(16) 0.2500 0.2639(12) 0.073(5) Uani 1 2 d S A .
H7 H 0.1410 0.2500 0.3365 0.088 Uiso 1 2 calc SR . .
C8 C 0.8982(10) 0.0908(4) 1.2382(7) 0.044(3) Uani 1 1 d . . .
C9 C 0.9730(9) 0.0567(3) 1.3062(7) 0.038(2) Uani 1 1 d . . .
H9 H 1.0149 0.0307 1.2810 0.046 Uiso 1 1 calc R . .
C10 C 0.8355(11) 0.1286(4) 1.2785(7) 0.057(3) Uani 1 1 d . . .
H10 H 0.7803 0.1524 1.2349 0.068 Uiso 1 1 calc R . .
C11 C 0.9879(9) 0.0598(3) 1.4099(7) 0.039(2) Uani 1 1 d . . .
H11 H 1.0397 0.0353 1.4537 0.046 Uiso 1 1 calc R . .
C12 C 0.8584(11) 0.1295(4) 1.3875(7) 0.051(3) Uani 1 1 d . . .
H12 H 0.8193 0.1553 1.4156 0.061 Uiso 1 1 calc R . .
C13 C 0.8876(11) 0.0913(4) 1.1242(8) 0.058(3) Uani 1 1 d . . .
H13A H 0.8073 0.1107 1.0866 0.070 Uiso 1 1 calc R . .
H13B H 0.8741 0.0576 1.0973 0.070 Uiso 1 1 calc R . .
C14 C 1.0152(11) 0.1131(4) 1.1034(7) 0.053(3) Uani 1 1 d . . .
H14A H 1.0962 0.0947 1.1436 0.063 Uiso 1 1 calc R . .
H14B H 1.0261 0.1474 1.1269 0.063 Uiso 1 1 calc R . .
C15 C 0.8979(10) 0.1361(3) 0.8089(7) 0.043(2) Uani 1 1 d . . .
H15 H 0.8286 0.1542 0.7615 0.052 Uiso 1 1 calc R . .
C16 C 1.0783(11) 0.0813(5) 0.8443(8) 0.070(4) Uani 1 1 d . . .
H16 H 1.1362 0.0604 0.8207 0.084 Uiso 1 1 calc R . .
C17 C 0.9098(11) 0.1379(4) 0.9132(8) 0.054(3) Uani 1 1 d . . .
H17 H 0.8498 0.1585 0.9352 0.065 Uiso 1 1 calc R . .
C18 C 1.0929(12) 0.0826(5) 0.9499(8) 0.075(4) Uani 1 1 d . . .
H18 H 1.1625 0.0641 0.9962 0.090 Uiso 1 1 calc R . .
C19 C 1.0060(10) 0.1110(4) 0.9875(7) 0.046(3) Uani 1 1 d . . .
C20 C 0.4957(9) 0.0744(4) 0.6172(6) 0.035(2) Uani 1 1 d . . .
H20 H 0.5030 0.1083 0.6057 0.042 Uiso 1 1 calc R . .
C21 C 0.6052(8) 0.0442(4) 0.6199(6) 0.034(2) Uani 1 1 d . . .
C22 C 0.5955(9) -0.0064(4) 0.6371(7) 0.042(2) Uani 1 1 d . . .
H22 H 0.6708 -0.0270 0.6413 0.050 Uiso 1 1 calc R . .
C23 C 0.7365(9) 0.0646(4) 0.6063(7) 0.036(2) Uani 1 1 d . . .
C24 C 0.3739(8) 0.0561(4) 0.6309(7) 0.037(2) Uani 1 1 d . . .
C25 C 0.4740(10) -0.0265(4) 0.6483(8) 0.049(3) Uani 1 1 d . . .
H25 H 0.4658 -0.0606 0.6572 0.059 Uiso 1 1 calc R . .
C26 C 0.2549(10) 0.0899(4) 0.6283(8) 0.045(3) Uani 1 1 d . . .
C27 C -0.2486(12) 0.2500 0.0654(12) 0.035(3) Uani 1 2 d S . .
C28 C -0.0928(13) 0.2500 0.1139(11) 0.039(3) Uani 1 2 d S A .
N1 N 0.9330(7) 0.0956(3) 1.4530(5) 0.0314(17) Uani 1 1 d . . .
N2 N 0.9851(7) 0.1084(3) 0.7740(6) 0.042(2) Uani 1 1 d . . .
O1 O 0.3505(8) 0.2500 0.0609(7) 0.040(2) Uani 1 2 d S A .
O2 O 0.1667(10) 0.2500 -0.0780(8) 0.088(4) Uani 1 2 d S A .
O3 O 0.7431(6) 0.1109(2) 0.5868(5) 0.0379(15) Uani 1 1 d . . .
O4 O 0.8399(6) 0.0371(2) 0.6176(5) 0.0385(15) Uani 1 1 d . . .
O5 O 0.1487(6) 0.0697(2) 0.6415(4) 0.0383(15) Uani 1 1 d . . .
O6 O 0.2669(7) 0.1355(3) 0.6120(7) 0.077(3) Uani 1 1 d . . .
O7 O -0.3241(8) 0.2500 0.1259(7) 0.037(2) Uani 1 2 d S . .
O8 O -0.3014(8) 0.2500 -0.0311(7) 0.039(2) Uani 1 2 d S . .
O9 O 1.0217(7) 0.1742(2) 0.6030(5) 0.0447(16) Uani 1 1 d D . .
O10 O 0.3715(9) 0.2500 -0.1620(7) 0.053(3) Uani 1 2 d SD A .
H9A H 1.046(13) 0.1789(19) 0.672(2) 0.15(4) Uiso 1 1 d D . .
H9B H 1.109(4) 0.1656(11) 0.608(11) 0.15(4) Uiso 1 1 d D . .
H10A H 0.2933(19) 0.2500 -0.143(2) 0.15(4) Uiso 1 2 d SD . .
H10B H 0.311(6) 0.2500 -0.227(2) 0.15(4) Uiso 1 2 d SD . .
O30 O -0.0283(10) 0.2500 -0.2689(7) 0.048(2) Uiso 1 2 d SD . .
H30A H 0.010(8) 0.2279(7) -0.219(3) 0.058 Uiso 1 1 d D . .
O31 O -0.2865(15) 0.2500 -0.2397(10) 0.093(4) Uiso 1 2 d SD . .
H31A H -0.282(12) 0.2274(8) -0.189(3) 0.111 Uiso 1 1 d D . .
O32 O -0.3433(18) 0.2500 0.3442(13) 0.127(5) Uiso 1 2 d SD . .
H32A H -0.402(7) 0.2281(8) 0.305(7) 0.153 Uiso 1 1 d D . .
O33 O -0.4567(10) 0.1665(3) 0.4181(7) 0.086 Uiso 1 1 d D . .
H33A H -0.409(11) 0.195(2) 0.444(6) 0.103 Uiso 1 1 d D . .
H33B H -0.463(12) 0.168(3) 0.349(3) 0.103 Uiso 1 1 d D . .
N50 N 0.496(4) 0.3262(13) -0.017(2) 0.040(2) Uiso 0.50 1 d P A 1
C50 C 0.492(2) 0.3558(9) -0.089(2) 0.040(2) Uiso 0.50 1 d P A 1
H50 H 0.5035 0.3416 -0.1498 0.048 Uiso 0.50 1 calc PR A 1
C51 C 0.474(3) 0.3521(12) 0.070(3) 0.043(10) Uiso 0.50 1 d P A 1
H51 H 0.4691 0.3337 0.1283 0.052 Uiso 0.50 1 calc PR A 1
C52 C 0.459(2) 0.4023(8) 0.0727(18) 0.048(6) Uiso 0.50 1 d P A 1
H52 H 0.4508 0.4171 0.1337 0.057 Uiso 0.50 1 calc PR A 1
C53 C 0.473(3) 0.4064(9) -0.093(2) 0.058(7) Uiso 0.50 1 d P A 1
H53 H 0.4727 0.4240 -0.1533 0.069 Uiso 0.50 1 calc PR A 1
C54 C 0.456(3) 0.4308(9) -0.0082(18) 0.057(6) Uiso 0.50 1 d P A 1
C55 C 0.436(3) 0.4851(11) -0.007(2) 0.071(7) Uiso 0.50 1 d P . 1
H55A H 0.3968 0.4933 0.0490 0.085 Uiso 0.50 1 calc PR . 1
H55B H 0.3692 0.4949 -0.0729 0.085 Uiso 0.50 1 calc PR . 1
N60 N 0.504(4) 0.3269(13) 0.000(2) 0.040(2) Uiso 0.50 1 d P A 2
C60 C 0.533(2) 0.3520(9) -0.090(2) 0.040(2) Uiso 0.50 1 d P A 2
H60 H 0.5461 0.3337 -0.1456 0.048 Uiso 0.50 1 calc PR A 2
C61 C 0.505(3) 0.3516(13) 0.084(3) 0.051(12) Uiso 0.50 1 d P A 2
H61 H 0.4900 0.3346 0.1402 0.061 Uiso 0.50 1 calc PR A 2
C62 C 0.527(3) 0.4041(9) 0.092(2) 0.062(7) Uiso 0.50 1 d P A 2
H62 H 0.5353 0.4209 0.1547 0.075 Uiso 0.50 1 calc PR A 2
C63 C 0.540(2) 0.4058(8) -0.0890(18) 0.048(6) Uiso 0.50 1 d P A 2
H63 H 0.5472 0.4233 -0.1474 0.058 Uiso 0.50 1 calc PR A 2
C64 C 0.537(3) 0.4301(9) -0.0002(19) 0.064(7) Uiso 0.50 1 d P A 2
C65 C 0.559(3) 0.4861(12) 0.018(2) 0.086(9) Uiso 0.50 1 d P . 2
H65A H 0.5986 0.4921 0.0923 0.103 Uiso 0.50 1 calc PR . 2
H65B H 0.6249 0.4973 -0.0172 0.103 Uiso 0.50 1 calc PR . 2
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
O5 Ni1 O9 97.4(3) 1_655 .
O5 Ni1 N1 89.5(2) 1_655 1_554
O9 Ni1 N1 87.6(3) . 1_554
O5 Ni1 N2 91.4(3) 1_655 .
O9 Ni1 N2 92.2(3) . .
N1 Ni1 N2 179.1(3) 1_554 .
O5 Ni1 O4 99.4(2) 1_655 .
O9 Ni1 O4 163.2(2) . .
N1 Ni1 O4 93.6(3) 1_554 .
N2 Ni1 O4 86.4(3) . .
O5 Ni1 O3 161.4(2) 1_655 .
O9 Ni1 O3 101.2(2) . .
N1 Ni1 O3 91.3(2) 1_554 .
N2 Ni1 O3 87.9(3) . .
O4 Ni1 O3 62.0(2) . .
O5 Ni1 C23 130.1(3) 1_655 .
O9 Ni1 C23 132.4(3) . .
N1 Ni1 C23 95.2(3) 1_554 .
N2 Ni1 C23 84.4(3) . .
O4 Ni1 C23 30.8(3) . .
O3 Ni1 C23 31.4(3) . .
O1 Ni2 N50 91.0(10) . 4_565
O1 Ni2 N50 91.0(10) . .
N50 Ni2 N50 175.1(15) 4_565 .
O1 Ni2 O10 97.2(4) . .
N50 Ni2 O10 87.7(8) 4_565 .
N50 Ni2 O10 87.7(8) . .
O1 Ni2 N60 88.5(10) . 4_565
N50 Ni2 N60 6.1(14) 4_565 4_565
N50 Ni2 N60 178.8(5) . 4_565
O10 Ni2 N60 93.5(8) . 4_565
O1 Ni2 N60 88.5(10) . .
N50 Ni2 N60 178.8(5) 4_565 .
N50 Ni2 N60 6.1(14) . .
O10 Ni2 N60 93.5(8) . .
N60 Ni2 N60 172.7(15) 4_565 .
O1 Ni2 O8 160.2(4) . 1_655
N50 Ni2 O8 89.8(10) 4_565 1_655
N50 Ni2 O8 89.8(10) . 1_655
O10 Ni2 O8 102.6(4) . 1_655
N60 Ni2 O8 90.3(10) 4_565 1_655
N60 Ni2 O8 90.3(10) . 1_655
O1 Ni2 O7 98.7(3) . 1_655
N50 Ni2 O7 92.0(8) 4_565 1_655
N50 Ni2 O7 92.0(8) . 1_655
O10 Ni2 O7 164.1(3) . 1_655
N60 Ni2 O7 87.0(8) 4_565 1_655
N60 Ni2 O7 87.0(8) . 1_655
O8 Ni2 O7 61.5(3) 1_655 1_655
O1 Ni2 C27 129.8(4) . 1_655
N50 Ni2 C27 91.1(9) 4_565 1_655
N50 Ni2 C27 91.1(9) . 1_655
O10 Ni2 C27 133.0(4) . 1_655
N60 Ni2 C27 88.5(9) 4_565 1_655
N60 Ni2 C27 88.5(9) . 1_655
O8 Ni2 C27 30.4(4) 1_655 1_655
O7 Ni2 C27 31.1(4) 1_655 1_655
C2 C1 C7 119.0(13) . .
C2 C1 H1 120.5 . .
C7 C1 H1 120.5 . .
C4 C2 C1 119.2(12) . .
C4 C2 C3 120.9(12) . .
C1 C2 C3 119.9(12) . .
O2 C3 O1 124.5(12) . .
O2 C3 C2 118.7(12) . .
O1 C3 C2 116.8(13) . .
C2 C4 C28 121.3(13) . .
C2 C4 H4 119.3 . .
C28 C4 H4 119.3 . .
C7 C5 C28 122.5(13) . .
C7 C5 H5 118.8 . .
C28 C5 H5 118.8 . .
C24 C6 C25 121.4(9) . .
C24 C6 H6 119.3 . .
C25 C6 H6 119.3 . .
C5 C7 C1 118.9(14) . .
C5 C7 H7 120.5 . .
C1 C7 H7 120.5 . .
C9 C8 C10 117.7(9) . .
C9 C8 C13 123.2(10) . .
C10 C8 C13 119.0(9) . .
C11 C9 C8 121.2(9) . .
C11 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C8 C10 C12 117.4(9) . .
C8 C10 H10 121.3 . .
C12 C10 H10 121.3 . .
N1 C11 C9 123.7(9) . .
N1 C11 H11 118.2 . .
C9 C11 H11 118.2 . .
N1 C12 C10 123.8(9) . .
N1 C12 H12 118.1 . .
C10 C12 H12 118.1 . .
C8 C13 C14 112.5(9) . .
C8 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C8 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C13 C14 C19 111.9(8) . .
C13 C14 H14A 109.2 . .
C19 C14 H14A 109.2 . .
C13 C14 H14B 109.2 . .
C19 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N2 C15 C17 120.5(9) . .
N2 C15 H15 119.8 . .
C17 C15 H15 119.8 . .
N2 C16 C18 123.1(10) . .
N2 C16 H16 118.4 . .
C18 C16 H16 118.4 . .
C15 C17 C19 123.2(9) . .
C15 C17 H17 118.4 . .
C19 C17 H17 118.4 . .
C19 C18 C16 120.4(10) . .
C19 C18 H18 119.8 . .
C16 C18 H18 119.8 . .
C18 C19 C17 115.2(9) . .
C18 C19 C14 122.8(10) . .
C17 C19 C14 122.1(9) . .
C21 C20 C24 122.0(9) . .
C21 C20 H20 119.0 . .
C24 C20 H20 119.0 . .
C20 C21 C22 119.4(8) . .
C20 C21 C23 121.3(9) . .
C22 C21 C23 119.2(8) . .
C21 C22 C25 120.4(9) . .
C21 C22 H22 119.8 . .
C25 C22 H22 119.8 . .
O4 C23 O3 120.6(8) . .
O4 C23 C21 120.5(9) . .
O3 C23 C21 118.9(8) . .
O4 C23 Ni1 60.4(4) . .
O3 C23 Ni1 60.6(4) . .
C21 C23 Ni1 171.0(6) . .
C6 C24 C20 118.2(8) . .
C6 C24 C26 120.4(8) . .
C20 C24 C26 121.4(9) . .
C22 C25 C6 118.5(9) . .
C22 C25 H25 120.8 . .
C6 C25 H25 120.8 . .
O6 C26 O5 125.0(9) . .
O6 C26 C24 118.4(8) . .
O5 C26 C24 116.6(9) . .
O8 C27 O7 120.5(11) . .
O8 C27 C28 121.1(11) . .
O7 C27 C28 118.4(12) . .
O8 C27 Ni2 59.7(6) . 1_455
O7 C27 Ni2 60.8(6) . 1_455
C28 C27 Ni2 179.2(10) . 1_455
C5 C28 C4 119.0(12) . .
C5 C28 C27 121.9(12) . .
C4 C28 C27 119.1(12) . .
C11 N1 C12 116.2(8) . .
C11 N1 Ni1 123.9(6) . 1_556
C12 N1 Ni1 119.9(6) . 1_556
C16 N2 C15 117.4(8) . .
C16 N2 Ni1 121.2(7) . .
C15 N2 Ni1 120.9(6) . .
C3 O1 Ni2 127.1(9) . .
C23 O3 Ni1 88.1(5) . .
C23 O4 Ni1 88.8(6) . .
C26 O5 Ni1 125.8(7) . 1_455
C27 O7 Ni2 88.1(8) . 1_455
C27 O8 Ni2 89.9(7) . 1_455
Ni1 O9 H9A 93.6(17) . .
Ni1 O9 H9B 93.5(17) . .
H9A O9 H9B 90(4) . .
Ni2 O10 H10A 94.1(18) . .
Ni2 O10 H10B 176(4) . .
H10A O10 H10B 82(4) . .
H33A O33 H33B 103(4) . .
C50 N50 C51 110(3) . .
C50 N50 Ni2 132(2) . .
C51 N50 Ni2 117(2) . .
N50 C50 C53 130(3) . .
N50 C50 H50 115.2 . .
C53 C50 H50 115.2 . .
C52 C51 N50 123(3) . .
C52 C51 H51 118.5 . .
N50 C51 H51 118.5 . .
C54 C52 C51 122(3) . .
C54 C52 H52 118.8 . .
C51 C52 H52 118.8 . .
C54 C53 C50 120(2) . .
C54 C53 H53 120.1 . .
C50 C53 H53 120.1 . .
C52 C54 C53 115(2) . .
C52 C54 C55 123(2) . .
C53 C54 C55 122(2) . .
C54 C55 C55 115(3) . 3_665
C54 C55 H55A 108.6 . .
C55 C55 H55A 108.6 3_665 .
C54 C55 H55B 108.6 . .
C55 C55 H55B 108.6 3_665 .
H55A C55 H55B 107.6 . .
C61 N60 C60 121(3) . .
C61 N60 Ni2 124(3) . .
C60 N60 Ni2 114(2) . .
C63 C60 N60 118(2) . .
C63 C60 H60 121.0 . .
N60 C60 H60 121.0 . .
N60 C61 C62 122(3) . .
N60 C61 H61 118.9 . .
C62 C61 H61 118.9 . .
C61 C62 C64 117(3) . .
C61 C62 H62 121.3 . .
C64 C62 H62 121.3 . .
C64 C63 C60 118(2) . .
C64 C63 H63 120.9 . .
C60 C63 H63 120.9 . .
C63 C64 C62 122(2) . .
C63 C64 C65 125(2) . .
C62 C64 C65 113(2) . .
C65 C65 C64 115(4) 3_665 .
C65 C65 H65A 108.6 3_665 .
C64 C65 H65A 108.6 . .
C65 C65 H65B 108.6 3_665 .
C64 C65 H65B 108.6 . .
H65A C65 H65B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.020(6) 1_655
Ni1 O9 2.060(6) .
Ni1 N1 2.076(7) 1_554
Ni1 N2 2.092(7) .
Ni1 O4 2.130(6) .
Ni1 O3 2.134(6) .
Ni1 C23 2.449(9) .
Ni2 O1 2.004(8) .
Ni2 N50 2.05(4) 4_565
Ni2 N50 2.05(4) .
Ni2 O10 2.052(10) .
Ni2 N60 2.07(4) 4_565
Ni2 N60 2.07(4) .
Ni2 O8 2.114(8) 1_655
Ni2 O7 2.137(8) 1_655
Ni2 C27 2.447(12) 1_655
C1 C2 1.376(18) .
C1 C7 1.45(2) .
C1 H1 0.9300 .
C2 C4 1.375(17) .
C2 C3 1.494(18) .
C3 O2 1.236(16) .
C3 O1 1.251(15) .
C4 C28 1.377(17) .
C4 H4 0.9300 .
C5 C7 1.323(19) .
C5 C28 1.370(18) .
C5 H5 0.9300 .
C6 C24 1.372(13) .
C6 C25 1.405(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.351(12) .
C8 C10 1.387(14) .
C8 C13 1.492(12) .
C9 C11 1.349(12) .
C9 H9 0.9300 .
C10 C12 1.403(13) .
C10 H10 0.9300 .
C11 N1 1.324(11) .
C11 H11 0.9300 .
C12 N1 1.330(11) .
C12 H12 0.9300 .
C13 C14 1.513(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.522(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N2 1.337(11) .
C15 C17 1.361(13) .
C15 H15 0.9300 .
C16 N2 1.333(12) .
C16 C18 1.372(14) .
C16 H16 0.9300 .
C17 C19 1.371(13) .
C17 H17 0.9300 .
C18 C19 1.364(14) .
C18 H18 0.9300 .
C20 C21 1.364(12) .
C20 C24 1.388(11) .
C20 H20 0.9300 .
C21 C22 1.385(12) .
C21 C23 1.497(12) .
C22 C25 1.389(12) .
C22 H22 0.9300 .
C23 O4 1.253(10) .
C23 O3 1.275(11) .
C24 C26 1.498(13) .
C25 H25 0.9300 .
C26 O6 1.256(12) .
C26 O5 1.261(11) .
C27 O8 1.238(15) .
C27 O7 1.265(14) .
C27 C28 1.515(17) .
C27 Ni2 2.447(12) 1_455
N1 Ni1 2.076(7) 1_556
O5 Ni1 2.020(6) 1_455
O7 Ni2 2.137(8) 1_455
O8 Ni2 2.114(8) 1_455
O9 H9A 0.88(2) .
O9 H9B 0.89(2) .
O10 H10A 0.90(2) .
O10 H10B 0.90(2) .
O30 H30A 0.89(2) .
O31 H31A 0.90(2) .
O32 H32A 0.89(2) .
O33 H33A 0.91(2) .
O33 H33B 0.90(2) .
N50 C50 1.24(4) .
N50 C51 1.43(5) .
C50 C53 1.37(3) .
C50 H50 0.9300 .
C51 C52 1.36(4) .
C51 H51 0.9300 .
C52 C54 1.31(3) .
C52 H52 0.9300 .
C53 C54 1.36(3) .
C53 H53 0.9300 .
C54 C55 1.47(3) .
C55 C55 1.48(5) 3_665
C55 H55A 0.9700 .
C55 H55B 0.9700 .
N60 C61 1.30(4) .
N60 C60 1.48(4) .
C60 C63 1.45(3) .
C60 H60 0.9300 .
C61 C62 1.43(4) .
C61 H61 0.9300 .
C62 C64 1.44(3) .
C62 H62 0.9300 .
C63 C64 1.36(3) .
C63 H63 0.9300 .
C64 C65 1.53(4) .
C65 C65 1.36(5) 3_665
C65 H65A 0.9700 .
C65 H65B 0.9700 .
