#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030950.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_7030950
loop_
_publ_author_name
'Li, Yuan-Pu'
'Chai, Ying'
'Yang, Guo-Ping'
'Miao, Hui-Hui'
'Cui, Lin'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Metal ions and solvents ratio co-regulate four new magnetic coordination
 polymers based upon an unsymmetric tricarboxylate acid ligand.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10955
_journal_paper_doi               10.1039/c4dt00995a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C78 H74 N16 Ni3 O34'
_chemical_formula_weight         1955.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.745(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.683(2)
_cell_length_b                   23.839(4)
_cell_length_c                   14.576(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4685.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1409
_diffrn_reflns_av_sigmaI/netI    0.1812
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23742
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.8206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0890
_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)+(0.1000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2808
_reflns_number_gt                3836
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00995a2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7030947--7030950.cif.'
_cod_original_cell_volume        4685.8(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7030950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.0000 0.5000 1.0000 0.0300(4) Uani 1 2 d S
Ni2 Ni -0.01770(7) 0.74490(5) 0.21803(8) 0.0292(3) Uani 1 1 d .
C1 C 0.0850(6) 0.6256(4) 0.2421(6) 0.041(2) Uani 1 1 d .
H1 H 0.1014 0.6247 0.1827 0.049 Uiso 1 1 calc R
C2 C 0.1092(7) 0.5856(4) 0.3071(7) 0.046(3) Uani 1 1 d .
H2 H 0.1452 0.5531 0.3016 0.055 Uiso 1 1 calc R
C3 C 0.0243(6) 0.6524(4) 0.3608(6) 0.035(2) Uani 1 1 d .
H3 H -0.0086 0.6729 0.4005 0.042 Uiso 1 1 calc R
C4 C 0.0766(7) 0.5762(4) 0.4731(6) 0.039(2) Uani 1 1 d .
C5 C 0.1661(7) 0.5547(4) 0.5160(7) 0.044(3) Uani 1 1 d .
H5 H 0.2206 0.5548 0.4857 0.053 Uiso 1 1 calc R
C6 C 0.1735(6) 0.5335(4) 0.6036(7) 0.044(3) Uani 1 1 d .
H6 H 0.2337 0.5186 0.6328 0.053 Uiso 1 1 calc R
C7 C 0.0929(7) 0.5335(4) 0.6501(7) 0.036(2) Uani 1 1 d .
C8 C 0.0033(7) 0.5531(4) 0.6060(6) 0.037(2) Uani 1 1 d .
H8 H -0.0515 0.5520 0.6359 0.045 Uiso 1 1 calc R
C9 C -0.0054(6) 0.5746(4) 0.5164(6) 0.036(2) Uani 1 1 d .
H9 H -0.0662 0.5879 0.4858 0.043 Uiso 1 1 calc R
C10 C 0.1805(8) 0.4851(5) 0.7927(8) 0.069(4) Uani 1 1 d .
H10 H 0.2355 0.4718 0.7696 0.082 Uiso 1 1 calc R
C11 C 0.1629(8) 0.4793(5) 0.8809(7) 0.059(3) Uani 1 1 d .
H11 H 0.2056 0.4623 0.9293 0.070 Uiso 1 1 calc R
C12 C 0.0401(7) 0.5231(4) 0.8046(7) 0.039(2) Uani 1 1 d .
H12 H -0.0198 0.5421 0.7891 0.047 Uiso 1 1 calc R
C13 C 0.1570(7) 0.8288(5) 0.2411(9) 0.064(3) Uani 1 1 d .
H13 H 0.1159 0.8585 0.2506 0.077 Uiso 1 1 calc R
C14 C 0.2536(7) 0.8335(4) 0.2402(9) 0.066(4) Uani 1 1 d .
H14 H 0.2915 0.8661 0.2492 0.079 Uiso 1 1 calc R
C15 C 0.2068(6) 0.7479(4) 0.2173(7) 0.038(2) Uani 1 1 d .
H15 H 0.2084 0.7094 0.2075 0.046 Uiso 1 1 calc R
C16 C 0.3830(6) 0.7650(4) 0.2159(7) 0.038(2) Uani 1 1 d .
C17 C 0.4115(6) 0.7096(4) 0.2286(7) 0.048(3) Uani 1 1 d .
H17 H 0.3658 0.6829 0.2408 0.057 Uiso 1 1 calc R
C18 C 0.5070(6) 0.6935(4) 0.2232(7) 0.044(3) Uani 1 1 d .
H18 H 0.5256 0.6560 0.2314 0.053 Uiso 1 1 calc R
C19 C 0.5749(6) 0.7330(4) 0.2056(6) 0.037(2) Uani 1 1 d .
C20 C 0.5468(6) 0.7878(4) 0.1935(7) 0.044(3) Uani 1 1 d .
H20 H 0.5932 0.8144 0.1823 0.052 Uiso 1 1 calc R
C21 C 0.4515(6) 0.8046(4) 0.1975(7) 0.042(2) Uani 1 1 d .
H21 H 0.4332 0.8420 0.1879 0.051 Uiso 1 1 calc R
C22 C 0.7048(6) 0.6627(4) 0.1793(7) 0.046(3) Uani 1 1 d .
H22 H 0.6650 0.6311 0.1657 0.056 Uiso 1 1 calc R
C23 C 0.8048(7) 0.6659(4) 0.1826(7) 0.050(3) Uani 1 1 d .
H23 H 0.8451 0.6364 0.1703 0.060 Uiso 1 1 calc R
C24 C 0.7573(6) 0.7488(4) 0.2161(6) 0.040(2) Uani 1 1 d .
H24 H 0.7571 0.7867 0.2312 0.048 Uiso 1 1 calc R
C25 C 0.2945(6) 0.7006(4) 0.4572(7) 0.046(3) Uani 1 1 d .
H25 H 0.2719 0.6638 0.4491 0.055 Uiso 1 1 calc R
C26 C 0.3926(6) 0.7124(4) 0.4527(7) 0.042(3) Uani 1 1 d .
H26 H 0.4353 0.6835 0.4426 0.050 Uiso 1 1 calc R
C27 C 0.4280(6) 0.7674(4) 0.4633(6) 0.032(2) Uani 1 1 d .
C28 C 0.3615(6) 0.8073(4) 0.4810(6) 0.038(2) Uani 1 1 d .
H28 H 0.3837 0.8441 0.4893 0.046 Uiso 1 1 calc R
C29 C 0.2656(6) 0.7966(3) 0.4873(6) 0.032(2) Uani 1 1 d .
C30 C 0.2301(6) 0.7418(4) 0.4734(7) 0.042(2) Uani 1 1 d .
H30 H 0.1640 0.7335 0.4752 0.050 Uiso 1 1 calc R
C31 C 0.1948(7) 0.8422(4) 0.5057(7) 0.039(2) Uani 1 1 d .
C32 C 0.6058(6) 0.7398(4) 0.4615(6) 0.037(2) Uani 1 1 d .
H32 H 0.5900 0.7030 0.4741 0.045 Uiso 1 1 calc R
C33 C 0.7018(6) 0.7526(4) 0.4505(6) 0.030(2) Uani 1 1 d .
C34 C 0.7257(6) 0.8077(4) 0.4318(6) 0.032(2) Uani 1 1 d .
H34 H 0.7901 0.8164 0.4241 0.038 Uiso 1 1 calc R
C35 C 0.6557(6) 0.8492(4) 0.4246(6) 0.035(2) Uani 1 1 d .
C36 C 0.5585(6) 0.8357(4) 0.4354(7) 0.039(2) Uani 1 1 d .
H36 H 0.5108 0.8639 0.4299 0.046 Uiso 1 1 calc R
C37 C 0.5317(6) 0.7812(4) 0.4540(6) 0.032(2) Uani 1 1 d .
C38 C 0.7799(7) 0.7070(4) 0.4627(7) 0.042(2) Uani 1 1 d .
C39 C 0.6826(7) 0.9099(4) 0.4063(7) 0.044(3) Uani 1 1 d .
N1 N 0.0694(5) 0.6027(3) 0.3838(5) 0.0367(19) Uani 1 1 d .
N2 N 0.0322(5) 0.6683(3) 0.2760(5) 0.0337(18) Uani 1 1 d .
N3 N 0.1035(5) 0.5139(3) 0.7445(5) 0.0382(19) Uani 1 1 d .
N4 N 0.0727(5) 0.5021(3) 0.8878(5) 0.0384(19) Uani 1 1 d .
N5 N 0.1264(5) 0.7753(3) 0.2263(5) 0.0365(19) Uani 1 1 d .
N6 N 0.2862(5) 0.7808(3) 0.2237(5) 0.0374(19) Uani 1 1 d .
N7 N 0.8374(5) 0.7194(3) 0.2070(5) 0.0346(18) Uani 1 1 d .
N8 N 0.6753(5) 0.7152(3) 0.1999(5) 0.0379(19) Uani 1 1 d .
O1 O -0.0221(4) 0.7117(3) 0.0855(4) 0.0446(17) Uani 1 1 d .
H1A H 0.0346 0.7072 0.0756 0.067 Uiso 1 1 calc R
O2 O -0.0671(5) 0.8218(2) 0.1553(4) 0.0416(16) Uani 1 1 d .
H2A H -0.0861 0.8422 0.1940 0.062 Uiso 1 1 calc R
O3 O -0.0315(4) 0.7828(3) 0.3452(4) 0.0374(15) Uani 1 1 d .
H3A H 0.0202 0.7991 0.3663 0.056 Uiso 1 1 calc R
O4 O 0.1309(4) 0.5204(2) 1.0887(4) 0.0366(15) Uani 1 1 d .
H4A H 0.1676 0.4930 1.0956 0.055 Uiso 1 1 calc R
H4B H 0.1408 0.5369 1.0381 0.055 Uiso 1 1 d R
O5 O 0.0348(4) 0.4158(2) 1.0185(5) 0.0479(18) Uani 1 1 d .
H5A H 0.0117 0.4037 1.0630 0.072 Uiso 1 1 calc R
H5B H 0.0954 0.4170 1.0441 0.072 Uiso 1 1 d R
O6 O 0.1033(4) 0.8342(2) 0.4827(4) 0.0411(17) Uani 1 1 d .
O7 O 0.2300(5) 0.8853(3) 0.5440(6) 0.067(2) Uani 1 1 d .
O8 O 0.7566(5) 0.6577(3) 0.4746(7) 0.095(3) Uani 1 1 d .
O9 O 0.8702(4) 0.7219(3) 0.4618(4) 0.0403(16) Uani 1 1 d .
O10 O 0.7704(4) 0.9196(3) 0.3967(5) 0.0495(19) Uani 1 1 d .
O11 O 0.6178(5) 0.9454(3) 0.4031(7) 0.088(3) Uani 1 1 d .
O1W O 0.6156(6) 0.0564(3) 0.3542(8) 0.112(4) Uani 1 1 d .
O2W O 0.3972(16) 0.5668(8) 0.3483(19) 0.340(13) Uani 1 1 d .
O3W O 0.6115(12) 0.5802(6) 0.4274(16) 0.288(11) Uani 1 1 d .
O4W O 0.8092(6) 0.8993(4) 0.2228(7) 0.103(3) Uani 1 1 d .
O5W O 0.4289(10) 0.9464(5) 0.2786(18) 0.324(14) Uani 1 1 d .
O6W O 0.5776(6) 0.9525(4) 0.6012(9) 0.133(4) Uani 1 1 d .
H1B H -0.0540 0.7249 0.0377 0.199 Uiso 1 1 d R
H2B H -0.0718 0.8437 0.1041 0.199 Uiso 1 1 d R
H3B H -0.0559 0.8205 0.3086 0.199 Uiso 1 1 d R
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
N4 Ni1 N4 179.997(2) . 3_567
N4 Ni1 O5 89.8(3) . .
N4 Ni1 O5 90.2(3) 3_567 .
N4 Ni1 O5 90.2(3) . 3_567
N4 Ni1 O5 89.8(3) 3_567 3_567
O5 Ni1 O5 179.999(2) . 3_567
N4 Ni1 O4 90.4(3) . .
N4 Ni1 O4 89.6(3) 3_567 .
O5 Ni1 O4 89.5(2) . .
O5 Ni1 O4 90.5(2) 3_567 .
N4 Ni1 O4 89.6(3) . 3_567
N4 Ni1 O4 90.4(3) 3_567 3_567
O5 Ni1 O4 90.5(2) . 3_567
O5 Ni1 O4 89.5(2) 3_567 3_567
O4 Ni1 O4 179.999(1) . 3_567
N7 Ni2 O1 86.5(3) 1_455 .
N7 Ni2 N2 91.0(3) 1_455 .
O1 Ni2 N2 90.0(3) . .
N7 Ni2 N5 176.7(3) 1_455 .
O1 Ni2 N5 93.7(3) . .
N2 Ni2 N5 92.2(3) . .
N7 Ni2 O3 88.1(3) 1_455 .
O1 Ni2 O3 172.5(2) . .
N2 Ni2 O3 95.3(3) . .
N5 Ni2 O3 91.4(3) . .
N7 Ni2 O2 89.4(3) 1_455 .
O1 Ni2 O2 88.3(2) . .
N2 Ni2 O2 178.2(3) . .
N5 Ni2 O2 87.4(3) . .
O3 Ni2 O2 86.5(2) . .
C2 C1 N2 110.4(8) . .
C2 C1 H1 124.8 . .
N2 C1 H1 124.8 . .
C1 C2 N1 106.1(8) . .
C1 C2 H2 127.0 . .
N1 C2 H2 127.0 . .
N2 C3 N1 112.3(8) . .
N2 C3 H3 123.9 . .
N1 C3 H3 123.9 . .
C9 C4 C5 120.9(8) . .
C9 C4 N1 119.4(9) . .
C5 C4 N1 119.7(8) . .
C6 C5 C4 119.0(9) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 121.2(9) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C6 119.6(9) . .
C8 C7 N3 119.9(8) . .
C6 C7 N3 120.5(8) . .
C7 C8 C9 119.7(8) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C9 C8 119.5(9) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N3 C10 C11 107.3(9) . .
N3 C10 H10 126.4 . .
C11 C10 H10 126.4 . .
C10 C11 N4 109.7(9) . .
C10 C11 H11 125.2 . .
N4 C11 H11 125.2 . .
N4 C12 N3 112.4(8) . .
N4 C12 H12 123.8 . .
N3 C12 H12 123.8 . .
C14 C13 N5 111.2(9) . .
C14 C13 H13 124.4 . .
N5 C13 H13 124.4 . .
C13 C14 N6 106.1(9) . .
C13 C14 H14 126.9 . .
N6 C14 H14 126.9 . .
N5 C15 N6 113.0(8) . .
N5 C15 H15 123.5 . .
N6 C15 H15 123.5 . .
C17 C16 C21 119.4(8) . .
C17 C16 N6 119.7(8) . .
C21 C16 N6 120.9(9) . .
C18 C17 C16 120.5(8) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.8(9) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.7(8) . .
C20 C19 N8 121.3(8) . .
C18 C19 N8 119.0(9) . .
C19 C20 C21 121.4(8) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C20 C21 C16 119.2(9) . .
C20 C21 H21 120.4 . .
C16 C21 H21 120.4 . .
C23 C22 N8 105.8(8) . .
C23 C22 H22 127.1 . .
N8 C22 H22 127.1 . .
C22 C23 N7 110.0(8) . .
C22 C23 H23 125.0 . .
N7 C23 H23 125.0 . .
N7 C24 N8 110.0(8) . .
N7 C24 H24 125.0 . .
N8 C24 H24 125.0 . .
C30 C25 C26 121.4(9) . .
C30 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C25 C26 C27 120.4(8) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 116.3(8) . .
C28 C27 C37 122.6(8) . .
C26 C27 C37 121.1(8) . .
C29 C28 C27 124.3(8) . .
C29 C28 H28 117.8 . .
C27 C28 H28 117.8 . .
C28 C29 C30 118.9(8) . .
C28 C29 C31 122.3(8) . .
C30 C29 C31 118.7(7) . .
C25 C30 C29 118.6(8) . .
C25 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
O7 C31 O6 123.0(9) . .
O7 C31 C29 118.0(8) . .
O6 C31 C29 119.0(8) . .
C33 C32 C37 121.6(8) . .
C33 C32 H32 119.2 . .
C37 C32 H32 119.2 . .
C32 C33 C34 119.3(8) . .
C32 C33 C38 119.5(8) . .
C34 C33 C38 121.1(8) . .
C35 C34 C33 120.9(8) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 119.3(8) . .
C34 C35 C39 120.9(8) . .
C36 C35 C39 119.8(8) . .
C37 C36 C35 121.5(8) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C32 117.4(8) . .
C36 C37 C27 120.8(8) . .
C32 C37 C27 121.8(8) . .
O8 C38 O9 122.3(8) . .
O8 C38 C33 120.3(8) . .
O9 C38 C33 117.4(9) . .
O11 C39 O10 124.9(9) . .
O11 C39 C35 117.9(8) . .
O10 C39 C35 117.2(8) . .
C3 N1 C2 106.4(8) . .
C3 N1 C4 124.7(8) . .
C2 N1 C4 128.8(8) . .
C3 N2 C1 104.8(7) . .
C3 N2 Ni2 124.2(6) . .
C1 N2 Ni2 130.9(6) . .
C10 N3 C12 106.0(8) . .
C10 N3 C7 127.4(8) . .
C12 N3 C7 126.6(8) . .
C12 N4 C11 104.6(8) . .
C12 N4 Ni1 127.4(6) . .
C11 N4 Ni1 127.8(6) . .
C15 N5 C13 104.2(8) . .
C15 N5 Ni2 128.7(6) . .
C13 N5 Ni2 127.1(6) . .
C15 N6 C14 105.5(7) . .
C15 N6 C16 127.5(8) . .
C14 N6 C16 127.0(8) . .
C24 N7 C23 106.1(7) . .
C24 N7 Ni2 129.7(6) . 1_655
C23 N7 Ni2 124.1(6) . 1_655
C22 N8 C24 108.1(7) . .
C22 N8 C19 126.8(7) . .
C24 N8 C19 125.2(8) . .
Ni2 O1 H1A 109.5 . .
Ni2 O1 H1B 124.9 . .
H1A O1 H1B 106.5 . .
Ni2 O2 H2A 109.5 . .
Ni2 O2 H2B 146.4 . .
H2A O2 H2B 103.8 . .
Ni2 O3 H3A 109.5 . .
Ni2 O3 H3B 89.3 . .
H3A O3 H3B 88.1 . .
Ni1 O4 H4A 109.5 . .
Ni1 O4 H4B 79.6 . .
H4A O4 H4B 106.6 . .
Ni1 O5 H5A 109.5 . .
Ni1 O5 H5B 102.2 . .
H5A O5 H5B 98.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.053(7) .
Ni1 N4 2.053(7) 3_567
Ni1 O5 2.069(6) .
Ni1 O5 2.069(6) 3_567
Ni1 O4 2.082(5) .
Ni1 O4 2.082(5) 3_567
Ni2 N7 2.054(7) 1_455
Ni2 O1 2.079(6) .
Ni2 N2 2.079(7) .
Ni2 N5 2.084(7) .
Ni2 O3 2.100(6) .
Ni2 O2 2.109(6) .
C1 C2 1.345(12) .
C1 N2 1.387(10) .
C1 H1 0.9300 .
C2 N1 1.385(11) .
C2 H2 0.9300 .
C3 N2 1.315(10) .
C3 N1 1.350(10) .
C3 H3 0.9300 .
C4 C9 1.377(11) .
C4 C5 1.376(12) .
C4 N1 1.436(11) .
C5 C6 1.360(12) .
C5 H5 0.9300 .
C6 C7 1.389(12) .
C6 H6 0.9300 .
C7 C8 1.366(12) .
C7 N3 1.437(11) .
C8 C9 1.390(12) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N3 1.350(11) .
C10 C11 1.355(13) .
C10 H10 0.9300 .
C11 N4 1.368(11) .
C11 H11 0.9300 .
C12 N4 1.317(11) .
C12 N3 1.352(11) .
C12 H12 0.9300 .
C13 C14 1.329(12) .
C13 N5 1.348(12) .
C13 H13 0.9300 .
C14 N6 1.368(12) .
C14 H14 0.9300 .
C15 N5 1.304(10) .
C15 N6 1.331(10) .
C15 H15 0.9300 .
C16 C17 1.382(12) .
C16 C21 1.388(11) .
C16 N6 1.400(10) .
C17 C18 1.377(12) .
C17 H17 0.9300 .
C18 C19 1.378(12) .
C18 H18 0.9300 .
C19 C20 1.365(12) .
C19 N8 1.453(10) .
C20 C21 1.374(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.362(12) .
C22 N8 1.366(11) .
C22 H22 0.9300 .
C23 N7 1.376(11) .
C23 H23 0.9300 .
C24 N7 1.326(11) .
C24 N8 1.366(10) .
C24 H24 0.9300 .
C25 C30 1.366(12) .
C25 C26 1.384(12) .
C25 H25 0.9300 .
C26 C27 1.397(11) .
C26 H26 0.9300 .
C27 C28 1.371(11) .
C27 C37 1.485(11) .
C28 C29 1.355(11) .
C28 H28 0.9300 .
C29 C30 1.398(11) .
C29 C31 1.509(12) .
C30 H30 0.9300 .
C31 O7 1.228(10) .
C31 O6 1.255(9) .
C32 C33 1.383(11) .
C32 C37 1.405(11) .
C32 H32 0.9300 .
C33 C34 1.390(11) .
C33 C38 1.515(12) .
C34 C35 1.369(11) .
C34 H34 0.9300 .
C35 C36 1.403(11) .
C35 C39 1.528(12) .
C36 C37 1.391(11) .
C36 H36 0.9300 .
C38 O8 1.238(11) .
C38 O9 1.287(10) .
C39 O11 1.220(11) .
C39 O10 1.255(10) .
N7 Ni2 2.054(7) 1_655
O1 H1A 0.8200 .
O1 H1B 0.8190 .
O2 H2A 0.8200 .
O2 H2B 0.9039 .
O3 H3A 0.8200 .
O3 H3B 1.0681 .
O4 H4A 0.8200 .
O4 H4B 0.8662 .
O5 H5A 0.8200 .
O5 H5B 0.8501 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 C1 C2 N1 1.0(11) . .
C9 C4 C5 C6 -2.1(15) . .
N1 C4 C5 C6 175.2(8) . .
C4 C5 C6 C7 -0.5(15) . .
C5 C6 C7 C8 2.7(15) . .
C5 C6 C7 N3 -176.3(9) . .
C6 C7 C8 C9 -2.3(14) . .
N3 C7 C8 C9 176.7(8) . .
C5 C4 C9 C8 2.5(14) . .
N1 C4 C9 C8 -174.8(8) . .
C7 C8 C9 C4 -0.3(13) . .
N3 C10 C11 N4 2.6(14) . .
N5 C13 C14 N6 0.4(14) . .
C21 C16 C17 C18 0.1(15) . .
N6 C16 C17 C18 -178.6(9) . .
C16 C17 C18 C19 0.4(16) . .
C17 C18 C19 C20 -0.2(15) . .
C17 C18 C19 N8 -179.8(9) . .
C18 C19 C20 C21 -0.6(15) . .
N8 C19 C20 C21 179.0(9) . .
C19 C20 C21 C16 1.2(15) . .
C17 C16 C21 C20 -0.9(15) . .
N6 C16 C21 C20 177.8(9) . .
N8 C22 C23 N7 1.3(12) . .
C30 C25 C26 C27 -1.0(16) . .
C25 C26 C27 C28 2.1(14) . .
C25 C26 C27 C37 -176.9(9) . .
C26 C27 C28 C29 -1.0(15) . .
C37 C27 C28 C29 178.0(9) . .
C27 C28 C29 C30 -1.1(15) . .
C27 C28 C29 C31 -179.2(9) . .
C26 C25 C30 C29 -1.2(16) . .
C28 C29 C30 C25 2.2(15) . .
C31 C29 C30 C25 -179.6(9) . .
C28 C29 C31 O7 -22.9(14) . .
C30 C29 C31 O7 159.0(9) . .
C28 C29 C31 O6 158.0(9) . .
C30 C29 C31 O6 -20.0(13) . .
C37 C32 C33 C34 0.1(14) . .
C37 C32 C33 C38 177.9(8) . .
C32 C33 C34 C35 0.3(13) . .
C38 C33 C34 C35 -177.4(8) . .
C33 C34 C35 C36 -0.6(13) . .
C33 C34 C35 C39 178.5(8) . .
C34 C35 C36 C37 0.5(14) . .
C39 C35 C36 C37 -178.7(8) . .
C35 C36 C37 C32 -0.1(14) . .
C35 C36 C37 C27 -178.8(9) . .
C33 C32 C37 C36 -0.2(13) . .
C33 C32 C37 C27 178.4(8) . .
C28 C27 C37 C36 -19.3(14) . .
C26 C27 C37 C36 159.7(9) . .
C28 C27 C37 C32 162.1(9) . .
C26 C27 C37 C32 -18.9(14) . .
C32 C33 C38 O8 5.9(15) . .
C34 C33 C38 O8 -176.4(10) . .
C32 C33 C38 O9 -172.7(8) . .
C34 C33 C38 O9 5.1(13) . .
C34 C35 C39 O11 -178.0(10) . .
C36 C35 C39 O11 1.1(15) . .
C34 C35 C39 O10 1.2(14) . .
C36 C35 C39 O10 -179.6(9) . .
N2 C3 N1 C2 -0.1(10) . .
N2 C3 N1 C4 177.2(8) . .
C1 C2 N1 C3 -0.6(10) . .
C1 C2 N1 C4 -177.7(9) . .
C9 C4 N1 C3 43.9(13) . .
C5 C4 N1 C3 -133.4(9) . .
C9 C4 N1 C2 -139.4(9) . .
C5 C4 N1 C2 43.2(13) . .
N1 C3 N2 C1 0.7(10) . .
N1 C3 N2 Ni2 -175.2(5) . .
C2 C1 N2 C3 -1.1(10) . .
C2 C1 N2 Ni2 174.4(6) . .
N7 Ni2 N2 C3 -72.1(7) 1_455 .
O1 Ni2 N2 C3 -158.6(7) . .
N5 Ni2 N2 C3 107.7(7) . .
O3 Ni2 N2 C3 16.1(7) . .
O2 Ni2 N2 C3 -176(100) . .
N7 Ni2 N2 C1 113.1(8) 1_455 .
O1 Ni2 N2 C1 26.7(8) . .
N5 Ni2 N2 C1 -67.0(8) . .
O3 Ni2 N2 C1 -158.7(7) . .
O2 Ni2 N2 C1 9(9) . .
C11 C10 N3 C12 -1.8(13) . .
C11 C10 N3 C7 175.3(9) . .
N4 C12 N3 C10 0.4(11) . .
N4 C12 N3 C7 -176.7(8) . .
C8 C7 N3 C10 168.2(10) . .
C6 C7 N3 C10 -12.8(15) . .
C8 C7 N3 C12 -15.3(13) . .
C6 C7 N3 C12 163.7(9) . .
N3 C12 N4 C11 1.2(11) . .
N3 C12 N4 Ni1 -175.3(6) . .
C10 C11 N4 C12 -2.3(13) . .
C10 C11 N4 Ni1 174.1(8) . .
N4 Ni1 N4 C12 -36(5) 3_567 .
O5 Ni1 N4 C12 131.3(8) . .
O5 Ni1 N4 C12 -48.7(8) 3_567 .
O4 Ni1 N4 C12 -139.2(8) . .
O4 Ni1 N4 C12 40.8(8) 3_567 .
N4 Ni1 N4 C11 149(5) 3_567 .
O5 Ni1 N4 C11 -44.3(9) . .
O5 Ni1 N4 C11 135.7(9) 3_567 .
O4 Ni1 N4 C11 45.2(9) . .
O4 Ni1 N4 C11 -134.8(9) 3_567 .
N6 C15 N5 C13 -1.2(12) . .
N6 C15 N5 Ni2 177.9(6) . .
C14 C13 N5 C15 0.5(13) . .
C14 C13 N5 Ni2 -178.6(8) . .
N7 Ni2 N5 C15 -150(5) 1_455 .
O1 Ni2 N5 C15 -56.3(8) . .
N2 Ni2 N5 C15 33.8(9) . .
O3 Ni2 N5 C15 129.1(8) . .
O2 Ni2 N5 C15 -144.5(8) . .
N7 Ni2 N5 C13 29(6) 1_455 .
O1 Ni2 N5 C13 122.6(9) . .
N2 Ni2 N5 C13 -147.3(9) . .
O3 Ni2 N5 C13 -52.0(9) . .
O2 Ni2 N5 C13 34.4(9) . .
N5 C15 N6 C14 1.4(12) . .
N5 C15 N6 C16 -179.0(9) . .
C13 C14 N6 C15 -1.1(12) . .
C13 C14 N6 C16 179.4(10) . .
C17 C16 N6 C15 -19.9(15) . .
C21 C16 N6 C15 161.4(9) . .
C17 C16 N6 C14 159.5(10) . .
C21 C16 N6 C14 -19.2(16) . .
N8 C24 N7 C23 1.2(11) . .
N8 C24 N7 Ni2 178.0(6) . 1_655
C22 C23 N7 C24 -1.6(11) . .
C22 C23 N7 Ni2 -178.6(7) . 1_655
C23 C22 N8 C24 -0.5(11) . .
C23 C22 N8 C19 -179.6(9) . .
N7 C24 N8 C22 -0.4(11) . .
N7 C24 N8 C19 178.7(8) . .
C20 C19 N8 C22 -156.1(10) . .
C18 C19 N8 C22 23.5(14) . .
C20 C19 N8 C24 25.0(14) . .
C18 C19 N8 C24 -155.4(9) . .
