#------------------------------------------------------------------------------
#$Date: 2021-02-23 12:07:36 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560580.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_1560580
loop_
_publ_author_name
'Zhu, Zheng'
'Meng, Xiang-min'
'Zhang, Dong-mei'
'Zhang, Xia'
'Wang, Mei'
'Jin, Fan'
'Fan, Yu-hua'
_publ_section_title
;
 Syntheses, structures and selective dye adsorption of five formic-based
 coordination polymers prepared by in-situ hydrolysis of N,
 N′-dimethylformamide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              109
_journal_page_last               118
_journal_paper_doi               10.1016/j.jssc.2017.01.027
_journal_volume                  248
_journal_year                    2017
_chemical_formula_sum            'C39 H33 N9 Ni2 O10'
_chemical_formula_weight         905.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.972(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7959(18)
_cell_length_b                   11.7270(12)
_cell_length_c                   19.9861(19)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.957
_cell_measurement_theta_min      2.452
_cell_volume                     3894.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1942
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6848
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.8943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            moegi
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.269
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         6848
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.385
_refine_ls_R_factor_all          0.2123
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0968P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3084
_refine_ls_wR_factor_ref         0.3326
_reflns_number_gt                3237
_reflns_number_total             6848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-248-109.cif
_cod_data_source_block           151210a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560580
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49543(6) 0.39238(9) 0.44768(5) 0.0272(3) Uani 1 1 d . . .
Ni2 Ni 0.48931(6) 0.32458(8) 0.74920(5) 0.0240(3) Uani 1 1 d U . .
N1 N 0.7408(4) 0.3576(6) 0.4841(4) 0.038(2) Uani 1 1 d . . .
N2 N 0.6169(4) 0.3732(6) 0.4773(4) 0.035(2) Uani 1 1 d . . .
N3 N 0.2452(4) 0.4181(6) 0.3781(4) 0.031(2) Uani 1 1 d . . .
N4 N 0.3757(4) 0.4118(6) 0.3966(4) 0.037(2) Uani 1 1 d . . .
N5 N 0.7418(4) 0.3336(6) 0.8129(4) 0.034(2) Uani 1 1 d . . .
N6 N 0.6131(4) 0.3428(5) 0.7948(4) 0.030(2) Uani 1 1 d . . .
N7 N 0.2385(4) 0.2742(6) 0.6918(4) 0.037(2) Uani 1 1 d . . .
N8 N 0.3664(4) 0.2956(6) 0.7025(4) 0.033(2) Uani 1 1 d . . .
N9 N 0.8731(12) 0.9738(15) 0.5183(10) 0.098(9) Uani 0.585(6) 1 d P A 1
N9' N 0.7933(16) 1.004(2) 0.5622(13) 0.086(10) Uani 0.415(6) 1 d P A 2
O1 O 0.4915(3) 0.4297(4) 0.5466(3) 0.0296(15) Uani 1 1 d . . .
O2 O 0.4897(3) 0.4041(4) 0.6557(3) 0.0295(15) Uani 1 1 d . . .
O3 O 0.4821(3) 0.2214(5) 0.4546(3) 0.0371(18) Uani 1 1 d . . .
O4 O 0.4880(3) 0.2427(5) 0.3484(3) 0.0359(17) Uani 1 1 d . . .
O5 O 0.4683(3) 0.4855(5) 0.7830(3) 0.0386(18) Uani 1 1 d . . .
O6 O 0.5101(3) 0.1716(4) 0.7082(3) 0.0311(12) Uani 1 1 d U . .
O7 O 0.8967(9) 1.0382(11) 0.5704(8) 0.083(6) Uani 0.585(6) 1 d P A 1
O8 O 0.8049(10) 0.9337(13) 0.5040(9) 0.091(6) Uani 0.585(6) 1 d P A 1
O9 O 0.9144(9) 0.9505(12) 0.4820(7) 0.079(5) Uani 0.585(6) 1 d P A 1
O7' O 0.8613(15) 1.0428(18) 0.5810(12) 0.083(9) Uani 0.415(6) 1 d P A 2
O8' O 0.7668(14) 0.946(2) 0.5084(13) 0.091(9) Uani 0.415(6) 1 d P A 2
O9' O 0.7529(13) 1.0192(16) 0.5999(10) 0.079(8) Uani 0.415(6) 1 d P A 2
O10 O 0.3525(5) 0.5892(8) 0.8458(5) 0.108(3) Uani 1 1 d . . .
H10C H 0.3800 0.5434 0.8309 0.129 Uiso 1 1 d R . .
H10D H 0.3213 0.5510 0.8610 0.129 Uiso 1 1 d R . .
C1 C 0.6672(5) 0.3973(8) 0.4453(5) 0.035(3) Uani 1 1 d . . .
H1 H 0.6541 0.4363 0.4021 0.043 Uiso 1 1 calc R . .
C2 C 0.6613(5) 0.3100(8) 0.5380(5) 0.042(3) Uani 1 1 d . . .
H2 H 0.6411 0.2778 0.5706 0.051 Uiso 1 1 calc R . .
C3 C 0.7375(5) 0.3036(8) 0.5413(5) 0.047(3) Uani 1 1 d . . .
H3 H 0.7800 0.2682 0.5768 0.056 Uiso 1 1 calc R . .
C4 C 0.8117(5) 0.3658(8) 0.4657(5) 0.040(3) Uani 1 1 d . . .
C5 C 0.8720(5) 0.2905(8) 0.4940(5) 0.047(3) Uani 1 1 d . . .
H5 H 0.8667 0.2331 0.5241 0.056 Uiso 1 1 calc R . .
C6 C 0.9448(5) 0.2986(8) 0.4779(5) 0.047(3) Uani 1 1 d . . .
H6 H 0.9850 0.2443 0.4964 0.057 Uiso 1 1 calc R . .
C7 C 0.9557(5) 0.3844(8) 0.4360(5) 0.039(3) Uani 1 1 d . . .
C8 C 0.8917(5) 0.4622(8) 0.4060(5) 0.050(3) Uani 1 1 d . . .
H8 H 0.8968 0.5202 0.3761 0.060 Uiso 1 1 calc R . .
C9 C 0.8197(6) 0.4527(9) 0.4210(5) 0.052(3) Uani 1 1 d . . .
H9 H 0.7780 0.5043 0.4010 0.062 Uiso 1 1 calc R . .
C10 C 0.3197(5) 0.3925(8) 0.4246(5) 0.036(3) Uani 1 1 d . . .
H10 H 0.3303 0.3646 0.4707 0.043 Uiso 1 1 calc R . .
C11 C 0.3323(5) 0.4490(8) 0.3265(5) 0.039(3) Uani 1 1 d . . .
H11 H 0.3543 0.4682 0.2923 0.046 Uiso 1 1 calc R . .
C12 C 0.2533(5) 0.4523(8) 0.3172(5) 0.040(3) Uani 1 1 d . . .
H12 H 0.2117 0.4745 0.2757 0.048 Uiso 1 1 calc R . .
C13 C 0.1734(5) 0.4076(8) 0.3915(5) 0.035(3) Uani 1 1 d . . .
C14 C 0.1647(5) 0.3249(8) 0.4375(5) 0.043(3) Uani 1 1 d . . .
H14 H 0.2065 0.2745 0.4600 0.051 Uiso 1 1 calc R . .
C15 C 0.0912(5) 0.3178(8) 0.4499(5) 0.040(3) Uani 1 1 d . . .
H15 H 0.0839 0.2588 0.4781 0.048 Uiso 1 1 calc R . .
C16 C 0.0302(5) 0.3964(7) 0.4213(5) 0.036(3) Uani 1 1 d . . .
C17 C 0.0409(5) 0.4765(8) 0.3775(5) 0.039(3) Uani 1 1 d . . .
H17 H 0.0001 0.5289 0.3562 0.046 Uiso 1 1 calc R . .
C18 C 0.1138(5) 0.4829(8) 0.3628(5) 0.043(3) Uani 1 1 d . . .
H18 H 0.1200 0.5400 0.3329 0.051 Uiso 1 1 calc R . .
C19 C 0.6673(5) 0.3025(7) 0.7710(5) 0.033(3) Uani 1 1 d . . .
H19 H 0.6557 0.2579 0.7300 0.039 Uiso 1 1 calc R . .
C20 C 0.6548(5) 0.4012(8) 0.8568(5) 0.041(3) Uani 1 1 d . . .
H20 H 0.6321 0.4380 0.8862 0.049 Uiso 1 1 calc R . .
C21 C 0.7358(5) 0.3961(8) 0.8680(5) 0.043(3) Uani 1 1 d . . .
H21 H 0.7777 0.4288 0.9055 0.052 Uiso 1 1 calc R . .
C22 C 0.8151(5) 0.3116(7) 0.7982(5) 0.035(3) Uani 1 1 d . . .
C23 C 0.8809(5) 0.3829(8) 0.8330(5) 0.034(2) Uani 1 1 d . . .
H23 H 0.8783 0.4384 0.8654 0.040 Uiso 1 1 calc R . .
C24 C 0.9515(5) 0.3669(8) 0.8169(5) 0.037(3) Uani 1 1 d . . .
H24 H 0.9967 0.4106 0.8409 0.045 Uiso 1 1 calc R . .
C25 C 0.9551(5) 0.2897(7) 0.7677(4) 0.031(2) Uani 1 1 d . . .
C26 C 0.8892(5) 0.2190(8) 0.7361(5) 0.040(3) Uani 1 1 d . . .
H26 H 0.8919 0.1619 0.7047 0.048 Uiso 1 1 calc R . .
C27 C 0.8196(5) 0.2331(8) 0.7509(5) 0.037(3) Uani 1 1 d . . .
H27 H 0.7752 0.1874 0.7276 0.044 Uiso 1 1 calc R . .
C28 C 0.3102(5) 0.3189(8) 0.7306(5) 0.037(3) Uani 1 1 d . . .
H28 H 0.3198 0.3611 0.7723 0.045 Uiso 1 1 calc R . .
C29 C 0.3256(5) 0.2347(8) 0.6421(5) 0.038(3) Uani 1 1 d . . .
H29 H 0.3479 0.2080 0.6095 0.045 Uiso 1 1 calc R . .
C30 C 0.2480(5) 0.2189(8) 0.6364(5) 0.041(3) Uani 1 1 d . . .
H30 H 0.2090 0.1778 0.6010 0.049 Uiso 1 1 calc R . .
C31 C 0.1673(5) 0.2800(8) 0.7114(4) 0.035(3) Uani 1 1 d . . .
C32 C 0.1648(5) 0.3482(8) 0.7664(5) 0.045(3) Uani 1 1 d . . .
H32 H 0.2090 0.3924 0.7924 0.054 Uiso 1 1 calc R . .
C33 C 0.0955(5) 0.3500(8) 0.7824(5) 0.045(3) Uani 1 1 d . . .
H33 H 0.0931 0.3998 0.8178 0.054 Uiso 1 1 calc R . .
C34 C 0.0294(5) 0.2815(8) 0.7485(4) 0.036(3) Uani 1 1 d . . .
C35 C 0.0349(5) 0.2156(8) 0.6951(5) 0.045(3) Uani 1 1 d . . .
H35 H -0.0089 0.1696 0.6706 0.054 Uiso 1 1 calc R . .
C36 C 0.1015(5) 0.2116(8) 0.6740(5) 0.043(3) Uani 1 1 d . . .
H36 H 0.1021 0.1652 0.6365 0.051 Uiso 1 1 calc R . .
C37 C 0.4895(5) 0.3707(7) 0.5989(4) 0.033(2) Uani 1 1 d . . .
H37 H 0.4876 0.2920 0.5926 0.039 Uiso 1 1 calc R . .
C38 C 0.4837(5) 0.1825(8) 0.3980(4) 0.031(2) Uani 1 1 d . . .
H38 H 0.4815 0.1038 0.3920 0.037 Uiso 1 1 calc R . .
C39 C 0.5043(5) 0.0771(6) 0.7329(4) 0.034(2) Uani 1 1 d U . .
H39 H 0.4779 0.0727 0.7655 0.041 Uiso 1 1 calc 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 O3 91.0(3) . .
N4 Ni1 N2 167.5(3) . .
O3 Ni1 N2 90.5(3) . .
N4 Ni1 O1 94.0(3) . .
O3 Ni1 O1 95.7(2) . .
N2 Ni1 O1 98.2(3) . .
N4 Ni1 O1 89.5(2) . 3_666
O3 Ni1 O1 172.8(2) . 3_666
N2 Ni1 O1 90.5(2) . 3_666
O1 Ni1 O1 77.1(2) . 3_666
O6 Ni2 N6 87.2(2) . .
O6 Ni2 N8 89.4(2) . .
N6 Ni2 N8 176.4(3) . .
O6 Ni2 O5 175.3(2) . .
N6 Ni2 O5 92.9(2) . .
N8 Ni2 O5 90.7(2) . .
O6 Ni2 O2 88.5(2) . .
N6 Ni2 O2 90.2(2) . .
N8 Ni2 O2 90.7(2) . .
O5 Ni2 O2 86.8(2) . .
O6 Ni2 O4 96.4(2) . 4_566
N6 Ni2 O4 89.6(2) . 4_566
N8 Ni2 O4 89.8(2) . 4_566
O5 Ni2 O4 88.3(2) . 4_566
O2 Ni2 O4 175.1(2) . 4_566
C3 N1 C1 109.2(8) . .
C3 N1 C4 124.5(7) . .
C1 N1 C4 126.3(8) . .
C1 N2 C2 105.4(7) . .
C1 N2 Ni1 132.6(6) . .
C2 N2 Ni1 121.4(6) . .
C12 N3 C10 107.1(7) . .
C12 N3 C13 127.1(7) . .
C10 N3 C13 125.8(7) . .
C10 N4 C11 104.3(7) . .
C10 N4 Ni1 125.7(6) . .
C11 N4 Ni1 130.0(7) . .
C19 N5 C21 107.8(8) . .
C19 N5 C22 125.6(7) . .
C21 N5 C22 126.5(7) . .
C19 N6 C20 106.1(7) . .
C19 N6 Ni2 127.6(5) . .
C20 N6 Ni2 126.4(6) . .
C28 N7 C30 106.9(8) . .
C28 N7 C31 124.5(8) . .
C30 N7 C31 128.5(7) . .
C28 N8 C29 103.7(7) . .
C28 N8 Ni2 127.1(5) . .
C29 N8 Ni2 128.6(6) . .
O7 N9 O9 123(2) . .
O7 N9 O8 116(2) . .
O9 N9 O8 121.4(18) . .
O8' N9' O7' 121(3) . .
O8' N9' O9' 120(3) . .
O7' N9' O9' 120(3) . .
C37 O1 Ni1 134.5(5) . .
C37 O1 Ni1 122.3(5) . 3_666
Ni1 O1 Ni1 102.9(2) . 3_666
C37 O2 Ni2 134.4(6) . .
C38 O3 Ni1 105.2(5) . .
C38 O4 Ni2 123.6(5) . 4_565
C39 O5 Ni2 123.8(6) 2_656 .
C39 O6 Ni2 124.7(6) . .
H10C O10 H10D 108.9 . .
N2 C1 N1 109.9(8) . .
N2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C3 C2 N2 108.7(9) . .
C3 C2 H2 125.6 . .
N2 C2 H2 125.6 . .
N1 C3 C2 106.7(8) . .
N1 C3 H3 126.6 . .
C2 C3 H3 126.6 . .
C5 C4 C9 119.9(9) . .
C5 C4 N1 119.2(9) . .
C9 C4 N1 120.9(8) . .
C4 C5 C6 120.4(9) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 121.3(8) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 117.8(9) . .
C6 C7 C16 122.1(8) . 1_655
C8 C7 C16 120.1(9) . 1_655
C7 C8 C9 120.6(9) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C4 C9 C8 120.0(9) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N4 C10 N3 111.8(8) . .
N4 C10 H10 124.1 . .
N3 C10 H10 124.1 . .
C12 C11 N4 108.6(9) . .
C12 C11 H11 125.7 . .
N4 C11 H11 125.7 . .
N3 C12 C11 108.2(7) . .
N3 C12 H12 125.9 . .
C11 C12 H12 125.9 . .
C18 C13 C14 119.1(9) . .
C18 C13 N3 119.7(9) . .
C14 C13 N3 121.1(8) . .
C13 C14 C15 119.2(8) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 121.7(9) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C17 C16 C15 117.5(9) . .
C17 C16 C7 123.3(8) . 1_455
C15 C16 C7 119.2(8) . 1_455
C16 C17 C18 121.4(8) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C13 C18 C17 120.9(9) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
N6 C19 N5 111.6(8) . .
N6 C19 H19 124.2 . .
N5 C19 H19 124.2 . .
N6 C20 C21 108.7(9) . .
N6 C20 H20 125.6 . .
C21 C20 H20 125.6 . .
N5 C21 C20 105.8(7) . .
N5 C21 H21 127.1 . .
C20 C21 H21 127.1 . .
C27 C22 C23 120.5(9) . .
C27 C22 N5 123.1(7) . .
C23 C22 N5 116.2(8) . .
C22 C23 C24 117.3(8) . .
C22 C23 H23 121.4 . .
C24 C23 H23 121.4 . .
C25 C24 C23 122.1(8) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 118.4(9) . .
C24 C25 C34 120.2(7) . 1_655
C26 C25 C34 121.4(8) . 1_655
C27 C26 C25 120.4(9) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C22 C27 C26 121.1(8) . .
C22 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
N8 C28 N7 112.1(8) . .
N8 C28 H28 123.9 . .
N7 C28 H28 123.9 . .
C30 C29 N8 110.3(9) . .
C30 C29 H29 124.8 . .
N8 C29 H29 124.8 . .
N7 C30 C29 106.8(8) . .
N7 C30 H30 126.6 . .
C29 C30 H30 126.6 . .
C32 C31 C36 120.2(9) . .
C32 C31 N7 121.5(7) . .
C36 C31 N7 118.3(8) . .
C31 C32 C33 118.8(8) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C32 C33 C34 123.5(9) . .
C32 C33 H33 118.3 . .
C34 C33 H33 118.3 . .
C35 C34 C33 115.4(9) . .
C35 C34 C25 123.9(8) . 1_455
C33 C34 C25 120.6(8) . 1_455
C34 C35 C36 124.7(9) . .
C34 C35 H35 117.7 . .
C36 C35 H35 117.7 . .
C35 C36 C31 117.4(9) . .
C35 C36 H36 121.3 . .
C31 C36 H36 121.3 . .
O2 C37 O1 127.7(8) . .
O2 C37 H37 116.1 . .
O1 C37 H37 116.1 . .
O3 C38 O4 123.5(8) . .
O3 C38 H38 118.2 . .
O4 C38 H38 118.2 . .
O6 C39 O5 124.4(9) . 2_646
O6 C39 H39 117.8 . .
O5 C39 H39 117.8 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N4 2.020(7) .
Ni1 O3 2.030(6) .
Ni1 N2 2.039(7) .
Ni1 O1 2.050(5) .
Ni1 O1 2.098(5) 3_666
Ni2 O6 2.060(5) .
Ni2 N6 2.072(6) .
Ni2 N8 2.076(6) .
Ni2 O5 2.083(6) .
Ni2 O2 2.092(5) .
Ni2 O4 2.141(6) 4_566
N1 C3 1.325(12) .
N1 C1 1.344(10) .
N1 C4 1.439(12) .
N2 C1 1.303(12) .
N2 C2 1.400(11) .
N3 C12 1.337(12) .
N3 C10 1.353(10) .
N3 C13 1.401(12) .
N4 C10 1.325(12) .
N4 C11 1.405(11) .
N5 C19 1.341(10) .
N5 C21 1.359(12) .
N5 C22 1.459(12) .
N6 C19 1.307(12) .
N6 C20 1.377(10) .
N7 C28 1.340(10) .
N7 C30 1.346(12) .
N7 C31 1.456(12) .
N8 C28 1.340(12) .
N8 C29 1.367(10) .
N9 O7 1.23(2) .
N9 O9 1.23(3) .
N9 O8 1.24(3) .
N9' O8' 1.22(3) .
N9' O7' 1.22(3) .
N9' O9' 1.23(4) .
O1 C37 1.264(10) .
O1 Ni1 2.098(5) 3_666
O2 C37 1.199(10) .
O3 C38 1.229(10) .
O4 C38 1.242(10) .
O4 Ni2 2.141(6) 4_565
O5 C39 1.266(10) 2_656
O6 C39 1.234(9) .
O10 H10C 0.8500 .
O10 H10D 0.8500 .
C1 H1 0.9300 .
C2 C3 1.335(13) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.347(12) .
C4 C9 1.396(14) .
C5 C6 1.446(14) .
C5 H5 0.9300 .
C6 C7 1.366(13) .
C6 H6 0.9300 .
C7 C8 1.415(12) .
C7 C16 1.464(13) 1_655
C8 C9 1.421(15) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.351(13) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.341(12) .
C13 C14 1.383(13) .
C14 C15 1.418(13) .
C14 H14 0.9300 .
C15 C16 1.383(11) .
C15 H15 0.9300 .
C16 C17 1.344(13) .
C16 C7 1.464(13) 1_455
C17 C18 1.432(13) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.378(13) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.343(13) .
C22 C23 1.404(11) .
C23 C24 1.415(13) .
C23 H23 0.9300 .
C24 C25 1.355(12) .
C24 H24 0.9300 .
C25 C26 1.390(11) .
C25 C34 1.505(13) 1_655
C26 C27 1.382(13) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.357(13) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.373(13) .
C31 C36 1.394(12) .
C32 C33 1.381(14) .
C32 H32 0.9300 .
C33 C34 1.385(12) .
C33 H33 0.9300 .
C34 C35 1.350(13) .
C34 C25 1.505(13) 1_455
C35 C36 1.394(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O5 1.266(10) 2_646
C39 H39 0.9300 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N4 Ni1 N2 C1 22.0(19) . . . .
O3 Ni1 N2 C1 119.2(8) . . . .
O1 Ni1 N2 C1 -144.9(8) . . . .
O1 Ni1 N2 C1 -67.9(8) 3_666 . . .
N4 Ni1 N2 C2 -147.7(12) . . . .
O3 Ni1 N2 C2 -50.5(7) . . . .
O1 Ni1 N2 C2 45.4(7) . . . .
O1 Ni1 N2 C2 122.4(7) 3_666 . . .
O3 Ni1 N4 C10 65.8(7) . . . .
N2 Ni1 N4 C10 162.9(12) . . . .
O1 Ni1 N4 C10 -30.0(7) . . . .
O1 Ni1 N4 C10 -107.0(7) 3_666 . . .
O3 Ni1 N4 C11 -115.3(7) . . . .
N2 Ni1 N4 C11 -18.2(18) . . . .
O1 Ni1 N4 C11 148.9(7) . . . .
O1 Ni1 N4 C11 71.9(7) 3_666 . . .
O6 Ni2 N6 C19 29.3(7) . . . .
N8 Ni2 N6 C19 45(5) . . . .
O5 Ni2 N6 C19 -146.0(7) . . . .
O2 Ni2 N6 C19 -59.2(7) . . . .
O4 Ni2 N6 C19 125.6(7) 4_566 . . .
O6 Ni2 N6 C20 -151.2(7) . . . .
N8 Ni2 N6 C20 -136(4) . . . .
O5 Ni2 N6 C20 33.5(7) . . . .
O2 Ni2 N6 C20 120.3(7) . . . .
O4 Ni2 N6 C20 -54.8(7) 4_566 . . .
O6 Ni2 N8 C28 140.9(7) . . . .
N6 Ni2 N8 C28 125(4) . . . .
O5 Ni2 N8 C28 -43.8(7) . . . .
O2 Ni2 N8 C28 -130.6(7) . . . .
O4 Ni2 N8 C28 44.5(7) 4_566 . . .
O6 Ni2 N8 C29 -28.8(7) . . . .
N6 Ni2 N8 C29 -44(5) . . . .
O5 Ni2 N8 C29 146.5(7) . . . .
O2 Ni2 N8 C29 59.7(7) . . . .
O4 Ni2 N8 C29 -125.1(7) 4_566 . . .
N4 Ni1 O1 C37 97.6(7) . . . .
O3 Ni1 O1 C37 6.1(7) . . . .
N2 Ni1 O1 C37 -85.2(7) . . . .
O1 Ni1 O1 C37 -173.8(8) 3_666 . . .
N4 Ni1 O1 Ni1 -88.6(3) . . . 3_666
O3 Ni1 O1 Ni1 180.0(2) . . . 3_666
N2 Ni1 O1 Ni1 88.6(3) . . . 3_666
O1 Ni1 O1 Ni1 0.0 3_666 . . 3_666
O6 Ni2 O2 C37 10.0(7) . . . .
N6 Ni2 O2 C37 97.2(8) . . . .
N8 Ni2 O2 C37 -79.3(8) . . . .
O5 Ni2 O2 C37 -169.9(8) . . . .
O4 Ni2 O2 C37 -175(2) 4_566 . . .
N4 Ni1 O3 C38 86.4(5) . . . .
N2 Ni1 O3 C38 -81.2(5) . . . .
O1 Ni1 O3 C38 -179.5(5) . . . .
O1 Ni1 O3 C38 -179(88) 3_666 . . .
O6 Ni2 O5 C39 -33(3) . . . 2_656
N6 Ni2 O5 C39 57.2(6) . . . 2_656
N8 Ni2 O5 C39 -123.5(6) . . . 2_656
O2 Ni2 O5 C39 -32.9(6) . . . 2_656
O4 Ni2 O5 C39 146.7(6) 4_566 . . 2_656
N6 Ni2 O6 C39 102.2(6) . . . .
N8 Ni2 O6 C39 -76.8(6) . . . .
O5 Ni2 O6 C39 -167(2) . . . .
O2 Ni2 O6 C39 -167.5(6) . . . .
O4 Ni2 O6 C39 12.9(6) 4_566 . . .
C2 N2 C1 N1 -2.8(10) . . . .
Ni1 N2 C1 N1 -173.7(6) . . . .
C3 N1 C1 N2 1.9(10) . . . .
C4 N1 C1 N2 178.8(8) . . . .
C1 N2 C2 C3 2.8(10) . . . .
Ni1 N2 C2 C3 174.9(6) . . . .
C1 N1 C3 C2 0.0(11) . . . .
C4 N1 C3 C2 -177.1(8) . . . .
N2 C2 C3 N1 -1.7(11) . . . .
C3 N1 C4 C5 20.0(13) . . . .
C1 N1 C4 C5 -156.6(9) . . . .
C3 N1 C4 C9 -158.0(9) . . . .
C1 N1 C4 C9 25.5(13) . . . .
C9 C4 C5 C6 -0.5(14) . . . .
N1 C4 C5 C6 -178.5(8) . . . .
C4 C5 C6 C7 2.4(14) . . . .
C5 C6 C7 C8 -3.0(14) . . . .
C5 C6 C7 C16 177.6(8) . . . 1_655
C6 C7 C8 C9 1.8(14) . . . .
C16 C7 C8 C9 -178.8(9) 1_655 . . .
C5 C4 C9 C8 -0.6(14) . . . .
N1 C4 C9 C8 177.3(8) . . . .
C7 C8 C9 C4 0.0(15) . . . .
C11 N4 C10 N3 -1.9(10) . . . .
Ni1 N4 C10 N3 177.2(5) . . . .
C12 N3 C10 N4 1.7(10) . . . .
C13 N3 C10 N4 -179.8(8) . . . .
C10 N4 C11 C12 1.4(10) . . . .
Ni1 N4 C11 C12 -177.7(6) . . . .
C10 N3 C12 C11 -0.8(10) . . . .
C13 N3 C12 C11 -179.2(8) . . . .
N4 C11 C12 N3 -0.4(10) . . . .
C12 N3 C13 C18 -36.2(13) . . . .
C10 N3 C13 C18 145.6(9) . . . .
C12 N3 C13 C14 147.8(9) . . . .
C10 N3 C13 C14 -30.4(13) . . . .
C18 C13 C14 C15 3.5(13) . . . .
N3 C13 C14 C15 179.5(8) . . . .
C13 C14 C15 C16 -4.6(14) . . . .
C14 C15 C16 C17 3.8(13) . . . .
C14 C15 C16 C7 179.9(8) . . . 1_455
C15 C16 C17 C18 -2.0(13) . . . .
C7 C16 C17 C18 -177.9(8) 1_455 . . .
C14 C13 C18 C17 -1.8(14) . . . .
N3 C13 C18 C17 -177.9(8) . . . .
C16 C17 C18 C13 1.1(14) . . . .
C20 N6 C19 N5 -1.5(10) . . . .
Ni2 N6 C19 N5 178.2(5) . . . .
C21 N5 C19 N6 1.1(10) . . . .
C22 N5 C19 N6 -174.3(7) . . . .
C19 N6 C20 C21 1.3(10) . . . .
Ni2 N6 C20 C21 -178.4(6) . . . .
C19 N5 C21 C20 -0.2(10) . . . .
C22 N5 C21 C20 175.1(8) . . . .
N6 C20 C21 N5 -0.6(10) . . . .
C19 N5 C22 C27 -17.7(13) . . . .
C21 N5 C22 C27 167.8(9) . . . .
C19 N5 C22 C23 158.1(8) . . . .
C21 N5 C22 C23 -16.4(12) . . . .
C27 C22 C23 C24 -1.0(13) . . . .
N5 C22 C23 C24 -177.0(7) . . . .
C22 C23 C24 C25 2.9(13) . . . .
C23 C24 C25 C26 -4.6(13) . . . .
C23 C24 C25 C34 175.6(8) . . . 1_655
C24 C25 C26 C27 4.6(13) . . . .
C34 C25 C26 C27 -175.6(8) 1_655 . . .
C23 C22 C27 C26 1.1(14) . . . .
N5 C22 C27 C26 176.8(8) . . . .
C25 C26 C27 C22 -2.9(14) . . . .
C29 N8 C28 N7 1.2(10) . . . .
Ni2 N8 C28 N7 -170.5(6) . . . .
C30 N7 C28 N8 0.4(10) . . . .
C31 N7 C28 N8 176.4(7) . . . .
C28 N8 C29 C30 -2.3(10) . . . .
Ni2 N8 C29 C30 169.2(6) . . . .
C28 N7 C30 C29 -1.8(10) . . . .
C31 N7 C30 C29 -177.6(8) . . . .
N8 C29 C30 N7 2.6(10) . . . .
C28 N7 C31 C32 10.6(13) . . . .
C30 N7 C31 C32 -174.4(9) . . . .
C28 N7 C31 C36 -167.7(8) . . . .
C30 N7 C31 C36 7.3(13) . . . .
C36 C31 C32 C33 -1.8(14) . . . .
N7 C31 C32 C33 180.0(8) . . . .
C31 C32 C33 C34 3.8(14) . . . .
C32 C33 C34 C35 -3.4(14) . . . .
C32 C33 C34 C25 -178.8(9) . . . 1_455
C33 C34 C35 C36 1.2(14) . . . .
C25 C34 C35 C36 176.3(9) 1_455 . . .
C34 C35 C36 C31 0.6(14) . . . .
C32 C31 C36 C35 -0.3(13) . . . .
N7 C31 C36 C35 178.0(8) . . . .
Ni2 O2 C37 O1 -178.4(5) . . . .
Ni1 O1 C37 O2 177.6(6) . . . .
Ni1 O1 C37 O2 4.7(12) 3_666 . . .
Ni1 O3 C38 O4 -3.6(9) . . . .
Ni2 O4 C38 O3 -179.2(5) 4_565 . . .
Ni2 O6 C39 O5 -165.6(5) . . . 2_646
