#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:16:08 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044895.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_7044895
loop_
_publ_author_name
'Zhang, Xiu-Tang'
'Chen, Hong-Tai'
'Li, Bin'
'Liu, Guang-Zeng'
'Liu, Xin-Zheng'
_publ_section_title
;
 Assembly of a series of coordination polymers built from rigid a
 tetracarboxylate ligand and flexible bis(imidazole) linker: syntheses,
 structural diversities, luminescence sensing, and photocatalytic
 properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1202
_journal_page_last               1213
_journal_paper_doi               10.1039/c7dt03761a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C36 H28 N4 Ni O9'
_chemical_formula_sum            'C36 H28 N4 Ni O9'
_chemical_formula_weight         719.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-27 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7075(5)
_cell_length_b                   12.7585(5)
_cell_length_c                   13.0320(5)
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.14
_cell_volume                     1640.20(12)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21406
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.141
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6974.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5599
_reflns_number_total             5739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03761a2.cif
_cod_data_source_block           1558571
_cod_depositor_comments
'Adding full bibliography for 7044892--7044895.cif.'
_cod_database_code               7044895
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H9B-H9A
 1.38 with sigma of 0.001
 H9B-O9 = H9A-O9 = H5A-O5 = H7-O7
 0.82 with sigma of 0.001
 O2A-C1 \\sim C1-O2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) = Uanis(O2B)
4. Others
 Sof(O2B)=1-FVAR(1)
 Sof(O2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C33(H33A,H33B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
  C31(H31), C35(H35), C36(H36), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.8185(4) 0.9415(3) -0.2513(3) 0.0327(8) Uani 1 1 d D . . .
C2 C -0.6721(4) 0.9240(3) -0.1741(3) 0.0312(8) Uani 1 1 d . . . .
C3 C -0.6290(4) 0.8268(3) -0.1264(3) 0.0350(9) Uani 1 1 d . . . .
H3 H -0.6923 0.7741 -0.1348 0.042 Uiso 1 1 calc R . . .
C4 C -0.5779(4) 1.0037(3) -0.1539(3) 0.0349(9) Uani 1 1 d . . . .
H4 H -0.6065 1.0704 -0.1821 0.042 Uiso 1 1 calc R . . .
C5 C -0.4421(4) 0.9855(3) -0.0926(3) 0.0356(9) Uani 1 1 d . . . .
H5 H -0.3803 1.0401 -0.0795 0.043 Uiso 1 1 calc R . . .
C6 C -0.4927(4) 0.8069(3) -0.0662(3) 0.0336(9) Uani 1 1 d . . . .
H6 H -0.4650 0.7406 -0.0365 0.040 Uiso 1 1 calc R . . .
C7 C -0.3965(4) 0.8862(3) -0.0499(3) 0.0293(8) Uani 1 1 d . . . .
C8 C -0.2495(4) 0.8633(3) 0.0085(3) 0.0291(8) Uani 1 1 d . . . .
C9 C -0.2026(3) 0.8067(3) 0.1081(3) 0.0295(8) Uani 1 1 d . . . .
H9 H -0.2652 0.7833 0.1363 0.035 Uiso 1 1 calc R . . .
C10 C -0.0667(3) 0.7838(3) 0.1667(3) 0.0260(7) Uani 1 1 d . . . .
C11 C 0.0302(3) 0.8192(3) 0.1262(3) 0.0273(8) Uani 1 1 d . . . .
C12 C -0.0163(4) 0.8762(3) 0.0273(3) 0.0300(8) Uani 1 1 d . . . .
H12 H 0.0465 0.9006 -0.0002 0.036 Uiso 1 1 calc R . . .
C13 C -0.1523(4) 0.8982(3) -0.0318(3) 0.0296(8) Uani 1 1 d . . . .
C14 C -0.1869(4) 0.9569(4) -0.1389(3) 0.0365(9) Uani 1 1 d . . . .
C15 C 0.1780(3) 0.8067(3) 0.1870(3) 0.0290(8) Uani 1 1 d . . . .
C16 C 0.2576(4) 0.7735(4) 0.1307(3) 0.0353(9) Uani 1 1 d . . . .
H16 H 0.2165 0.7556 0.0558 0.042 Uiso 1 1 calc R . . .
C17 C 0.3957(4) 0.7669(4) 0.1841(3) 0.0362(9) Uani 1 1 d . . . .
H17 H 0.4472 0.7426 0.1456 0.043 Uiso 1 1 calc R . . .
C18 C 0.4594(4) 0.7960(3) 0.2948(3) 0.0326(8) Uani 1 1 d . . . .
C19 C 0.3814(4) 0.8303(4) 0.3522(3) 0.0355(9) Uani 1 1 d . . . .
H19 H 0.4231 0.8506 0.4264 0.043 Uiso 1 1 calc R . . .
C20 C 0.2421(4) 0.8341(3) 0.2991(3) 0.0346(9) Uani 1 1 d . . . .
H20 H 0.1902 0.8552 0.3385 0.042 Uiso 1 1 calc R . . .
C21 C 0.6094(4) 0.7952(3) 0.3533(3) 0.0353(9) Uani 1 1 d . . . .
C22 C -0.0269(3) 0.7142(3) 0.2671(3) 0.0251(7) Uani 1 1 d . . . .
C23 C 0.3276(4) 0.6127(4) 0.5148(3) 0.0381(10) Uani 1 1 d . . . .
H23 H 0.3404 0.5531 0.4790 0.046 Uiso 1 1 calc R . . .
C24 C 0.2348(5) 0.7355(4) 0.5708(4) 0.0482(11) Uani 1 1 d . . . .
H24 H 0.1695 0.7773 0.5811 0.058 Uiso 1 1 calc R . . .
C25 C 0.3695(5) 0.7533(4) 0.6161(4) 0.0534(13) Uani 1 1 d . . . .
H25 H 0.4134 0.8086 0.6627 0.064 Uiso 1 1 calc R . . .
C26 C 0.5739(4) 0.6579(5) 0.6142(4) 0.0532(13) Uani 1 1 d . . . .
H26A H 0.6157 0.7221 0.6031 0.064 Uiso 1 1 calc R . . .
H26B H 0.5889 0.6040 0.5677 0.064 Uiso 1 1 calc R . . .
C27 C 0.6405(4) 0.6251(4) 0.7356(3) 0.0361(9) Uani 1 1 d . . . .
C28 C 0.5668(4) 0.5688(4) 0.7845(4) 0.0443(10) Uani 1 1 d . . . .
H28 H 0.4766 0.5522 0.7427 0.053 Uiso 1 1 calc R . . .
C29 C 0.6261(5) 0.5372(4) 0.8947(4) 0.0483(11) Uani 1 1 d . . . .
H29 H 0.5764 0.4982 0.9259 0.058 Uiso 1 1 calc R . . .
C30 C 0.7578(4) 0.5633(4) 0.9576(4) 0.0454(11) Uani 1 1 d . . . .
H30 H 0.7970 0.5440 1.0322 0.054 Uiso 1 1 calc R . . .
C31 C 0.8314(4) 0.6181(4) 0.9100(3) 0.0410(10) Uani 1 1 d . . . .
H31 H 0.9209 0.6355 0.9530 0.049 Uiso 1 1 calc R . . .
C32 C 0.7754(4) 0.6483(3) 0.7992(3) 0.0312(8) Uani 1 1 d . . . .
C33 C 0.8649(4) 0.7061(3) 0.7517(3) 0.0347(9) Uani 1 1 d . . . .
H33A H 0.8124 0.7612 0.7024 0.042 Uiso 1 1 calc R . . .
H33B H 0.9391 0.7389 0.8121 0.042 Uiso 1 1 calc R . . .
C35 C 0.9102(4) 0.6498(3) 0.5858(3) 0.0351(9) Uani 1 1 d . . . .
H35 H 0.8608 0.7033 0.5390 0.042 Uiso 1 1 calc R . . .
C36 C 1.0354(6) 0.5158(4) 0.6481(4) 0.0546(13) Uani 1 1 d . . . .
H36 H 1.0894 0.4575 0.6523 0.065 Uiso 1 1 calc R . . .
C37 C 1.0018(6) 0.5520(4) 0.7316(4) 0.0559(14) Uani 1 1 d . . . .
H37 H 1.0287 0.5242 0.8030 0.067 Uiso 1 1 calc R . . .
N1 N 0.2090(3) 0.6465(3) 0.5075(3) 0.0342(7) Uani 1 1 d . . . .
N2 N 0.4287(4) 0.6746(3) 0.5803(3) 0.0420(9) Uani 1 1 d . . . .
N3 N 0.9202(3) 0.6377(3) 0.6902(3) 0.0329(7) Uani 1 1 d . . . .
Ni1 Ni 0.02257(4) 0.58113(4) 0.41851(3) 0.02660(14) Uani 1 1 d . . . .
O1 O -0.8393(3) 1.0201(2) -0.3153(2) 0.0371(6) Uani 1 1 d . . . .
O2B O -0.911(3) 0.887(2) -0.242(4) 0.045(4) Uani 0.56(6) 1 d D P A 2
O3 O -0.0696(2) 0.7320(2) 0.3432(2) 0.0266(5) Uani 1 1 d . . . .
O4 O 0.0456(2) 0.6356(2) 0.2721(2) 0.0311(6) Uani 1 1 d . . . .
O5 O -0.1075(3) 1.0400(3) -0.1221(3) 0.0518(8) Uani 1 1 d D . . .
H5A H -0.106(5) 1.064(4) -0.180(2) 0.078 Uiso 1 1 d DR . . .
O6 O -0.2698(3) 0.9312(3) -0.2274(3) 0.0564(9) Uani 1 1 d . . . .
O7 O 0.6693(3) 0.7553(4) 0.2907(3) 0.0627(11) Uani 1 1 d D . . .
H7 H 0.7519(9) 0.755(6) 0.324(5) 0.094 Uiso 1 1 d DR . . .
O8 O 0.6685(3) 0.8254(3) 0.4467(3) 0.0504(8) Uani 1 1 d . . . .
O9 O 0.0997(4) 0.4344(3) 0.4285(3) 0.0661(12) Uani 1 1 d D . . .
H9A H 0.163(4) 0.402(3) 0.474(3) 0.099 Uiso 1 1 d DR . . .
H9B H 0.057(5) 0.402(3) 0.371(2) 0.099 Uiso 1 1 d DR . . .
O2A O -0.896(4) 0.867(2) -0.256(4) 0.045(4) Uani 0.44(6) 1 d D P A 1
N4 N 0.9772(3) 0.5787(4) 0.5562(2) 0.0349(7) 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'
Ni Ni 0.3393 1.1124 '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'
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
O1 C1 C2 115.2(3) . .
O2B C1 C2 120.4(18) . .
O2B C1 O1 124.0(18) . .
O2A C1 C2 115(2) . .
O2A C1 O1 129(2) . .
C3 C2 C1 120.6(4) . .
C4 C2 C1 120.5(4) . .
C4 C2 C3 118.8(3) . .
C2 C3 H3 119.6 . .
C2 C3 C6 120.8(4) . .
C6 C3 H3 119.6 . .
C2 C4 H4 119.6 . .
C5 C4 C2 120.9(4) . .
C5 C4 H4 119.6 . .
C4 C5 H5 119.7 . .
C4 C5 C7 120.7(4) . .
C7 C5 H5 119.7 . .
C3 C6 H6 119.9 . .
C3 C6 C7 120.3(4) . .
C7 C6 H6 119.9 . .
C5 C7 C6 118.3(3) . .
C5 C7 C8 121.3(3) . .
C6 C7 C8 120.4(4) . .
C9 C8 C7 120.3(3) . .
C9 C8 C13 117.3(3) . .
C13 C8 C7 122.4(3) . .
C8 C9 H9 118.6 . .
C10 C9 C8 122.8(3) . .
C10 C9 H9 118.6 . .
C9 C10 C11 119.6(3) . .
C9 C10 C22 119.1(3) . .
C11 C10 C22 121.1(3) . .
C10 C11 C15 123.8(3) . .
C12 C11 C10 117.6(3) . .
C12 C11 C15 118.4(3) . .
C11 C12 H12 118.6 . .
C13 C12 C11 122.7(3) . .
C13 C12 H12 118.6 . .
C8 C13 C14 123.7(3) . .
C12 C13 C8 119.9(3) . .
C12 C13 C14 116.4(3) . .
O5 C14 C13 109.7(3) . .
O6 C14 C13 125.7(4) . .
O6 C14 O5 124.6(4) . .
C16 C15 C11 119.9(3) . .
C16 C15 C20 118.5(3) . .
C20 C15 C11 121.5(3) . .
C15 C16 H16 119.6 . .
C17 C16 C15 120.9(4) . .
C17 C16 H16 119.6 . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.6(4) . .
C18 C17 H17 119.7 . .
C17 C18 C19 119.3(3) . .
C17 C18 C21 121.9(3) . .
C19 C18 C21 118.8(4) . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.0(4) . .
C20 C19 H19 120.0 . .
C15 C20 H20 119.6 . .
C19 C20 C15 120.7(4) . .
C19 C20 H20 119.6 . .
O7 C21 C18 112.0(4) . .
O8 C21 C18 123.9(4) . .
O8 C21 O7 124.1(4) . .
C10 C22 Ni1 173.0(3) . .
O3 C22 C10 120.8(3) . .
O3 C22 Ni1 62.14(19) . .
O4 C22 C10 118.6(3) . .
O4 C22 Ni1 58.59(18) . .
O4 C22 O3 120.6(3) . .
N1 C23 H23 124.1 . .
N1 C23 N2 111.8(4) . .
N2 C23 H23 124.1 . .
C25 C24 H24 125.2 . .
C25 C24 N1 109.6(4) . .
N1 C24 H24 125.2 . .
C24 C25 H25 126.7 . .
C24 C25 N2 106.6(4) . .
N2 C25 H25 126.7 . .
H26A C26 H26B 107.9 . .
C27 C26 H26A 109.3 . .
C27 C26 H26B 109.3 . .
N2 C26 H26A 109.3 . .
N2 C26 H26B 109.3 . .
N2 C26 C27 111.7(3) . .
C28 C27 C26 119.9(3) . .
C32 C27 C26 121.3(3) . .
C32 C27 C28 118.7(4) . .
C27 C28 H28 119.6 . .
C29 C28 C27 120.8(4) . .
C29 C28 H28 119.6 . .
C28 C29 H29 120.0 . .
C30 C29 C28 120.1(4) . .
C30 C29 H29 120.0 . .
C29 C30 H30 120.2 . .
C29 C30 C31 119.5(4) . .
C31 C30 H30 120.2 . .
C30 C31 H31 119.2 . .
C30 C31 C32 121.5(4) . .
C32 C31 H31 119.2 . .
C27 C32 C33 122.3(4) . .
C31 C32 C27 119.4(4) . .
C31 C32 C33 118.3(4) . .
C32 C33 H33A 109.0 . .
C32 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
N3 C33 C32 112.9(3) . .
N3 C33 H33A 109.0 . .
N3 C33 H33B 109.0 . .
N3 C35 H35 123.7 . .
N4 C35 H35 123.7 . .
N4 C35 N3 112.7(4) . .
C37 C36 H36 125.4 . .
C37 C36 N4 109.3(4) . .
N4 C36 H36 125.4 . .
C36 C37 H37 126.8 . .
C36 C37 N3 106.4(4) . .
N3 C37 H37 126.8 . .
C23 N1 C24 105.5(4) . .
C23 N1 Ni1 127.5(3) . .
C24 N1 Ni1 127.0(3) . .
C23 N2 C25 106.5(4) . .
C23 N2 C26 127.4(4) . .
C25 N2 C26 126.0(4) . .
C35 N3 C33 127.1(4) . .
C35 N3 C37 106.3(4) . .
C37 N3 C33 126.4(4) . .
N1 Ni1 C22 91.78(12) . .
N1 Ni1 O3 93.71(12) . .
N1 Ni1 O4 87.01(12) . .
O1 Ni1 C22 83.40(11) 2_445 .
O1 Ni1 N1 174.18(13) 2_445 .
O1 Ni1 O3 83.78(11) 2_445 .
O1 Ni1 O4 87.18(11) 2_445 .
O3 Ni1 C22 30.33(10) . .
O4 Ni1 C22 30.14(11) . .
O4 Ni1 O3 60.42(9) . .
O9 Ni1 C22 129.28(16) . .
O9 Ni1 N1 93.24(14) . .
O9 Ni1 O1 87.34(13) . 2_445
O9 Ni1 O3 158.67(14) . .
O9 Ni1 O4 99.88(16) . .
O9 Ni1 N4 99.24(19) . 1_455
N4 Ni1 C22 131.08(15) 1_455 .
N4 Ni1 N1 91.20(13) 1_455 .
N4 Ni1 O1 94.42(12) 1_455 2_445
N4 Ni1 O3 100.75(14) 1_455 .
N4 Ni1 O4 160.87(14) 1_455 .
C1 O1 Ni1 127.6(2) . 2_455
C22 O3 Ni1 87.5(2) . .
C22 O4 Ni1 91.3(2) . .
C14 O5 H5A 113(4) . .
C21 O7 H7 111(5) . .
Ni1 O9 H9A 136(3) . .
Ni1 O9 H9B 110(3) . .
H9A O9 H9B 114.6(3) . .
C35 N4 C36 105.3(3) . .
C35 N4 Ni1 126.7(3) . 1_655
C36 N4 Ni1 126.5(3) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.514(5) .
C1 O1 1.267(5) .
C1 O2B 1.254(14) .
C1 O2A 1.250(18) .
C2 C3 1.383(6) .
C2 C4 1.384(6) .
C3 H3 0.9300 .
C3 C6 1.385(5) .
C4 H4 0.9300 .
C4 C5 1.380(5) .
C5 H5 0.9300 .
C5 C7 1.394(6) .
C6 H6 0.9300 .
C6 C7 1.399(6) .
C7 C8 1.487(5) .
C8 C9 1.397(5) .
C8 C13 1.409(5) .
C9 H9 0.9300 .
C9 C10 1.386(5) .
C10 C11 1.409(5) .
C10 C22 1.499(5) .
C11 C12 1.393(5) .
C11 C15 1.477(5) .
C12 H12 0.9300 .
C12 C13 1.385(5) .
C13 C14 1.498(5) .
C14 O5 1.324(6) .
C14 O6 1.195(5) .
C15 C16 1.389(5) .
C15 C20 1.396(6) .
C16 H16 0.9300 .
C16 C17 1.371(5) .
C17 H17 0.9300 .
C17 C18 1.386(6) .
C18 C19 1.391(5) .
C18 C21 1.486(5) .
C19 H19 0.9300 .
C19 C20 1.380(5) .
C20 H20 0.9300 .
C21 O7 1.320(5) .
C21 O8 1.197(5) .
C22 Ni1 2.499(4) .
C22 O3 1.263(4) .
C22 O4 1.255(4) .
C23 H23 0.9300 .
C23 N1 1.310(5) .
C23 N2 1.343(6) .
C24 H24 0.9300 .
C24 C25 1.348(7) .
C24 N1 1.366(6) .
C25 H25 0.9300 .
C25 N2 1.363(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.520(6) .
C26 N2 1.458(5) .
C27 C28 1.391(6) .
C27 C32 1.389(5) .
C28 H28 0.9300 .
C28 C29 1.385(6) .
C29 H29 0.9300 .
C29 C30 1.368(7) .
C30 H30 0.9300 .
C30 C31 1.369(6) .
C31 H31 0.9300 .
C31 C32 1.385(6) .
C32 C33 1.519(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 N3 1.456(5) .
C35 H35 0.9300 .
C35 N3 1.332(5) .
C35 N4 1.305(6) .
C36 H36 0.9300 .
C36 C37 1.354(7) .
C36 N4 1.374(6) .
C37 H37 0.9300 .
C37 N3 1.373(6) .
N1 Ni1 2.055(3) .
Ni1 O1 2.053(3) 2_445
Ni1 O3 2.212(3) .
Ni1 O4 2.134(3) .
Ni1 O9 2.030(3) .
Ni1 N4 2.033(3) 1_455
O1 Ni1 2.053(3) 2_455
O5 H5A 0.8200(15) .
O7 H7 0.8200(16) .
O9 H9A 0.8200(15) .
O9 H9B 0.8200(15) .
N4 Ni1 2.033(3) 1_655
