#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:36:28 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021818
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 Structural diversity, magnetic properties and luminescence of NiII,
 CoII and ZnII coordination polymers derived from
 3,3'-[(5-carboxy-1,3-phenylene)bis(oxy)]dibenzoic acid and
 1,10-phenanthroline
;
_journal_coeditor_code           KY3186
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619014451
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Ni3 (C21 H11 O8)2 (C12 H8 N2)2 (H2 O1)2], 1.5C3 H7 N O, 3H2 O'
_chemical_formula_moiety
'C66 H42 N4 Ni3 O18 [+ solvent = 1.5(C3 H7 N O), H2 O]'
_chemical_formula_sum            'C70.5 H58.5 N5.5 Ni3 O22.5'
_chemical_formula_weight         1518.85
_chemical_name_systematic
;Poly[[di-μ-aqua-bis{μ₄-3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ⁵O¹:O²:O³:O⁴:O⁵}bis(1,10-phenanthroline)trinickel(II)] dimethylformamide 1.5-solvate
trihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 132.5245(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.7272(15)
_cell_length_b                   15.8769(9)
_cell_length_c                   19.7083(19)
_cell_measurement_reflns_used    7895
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.25
_cell_volume                     6394.1(8)
_computing_cell_refinement
;
SHELXTL (Sheldrick, 2015a)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24162
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2010)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+14.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3982
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ky3186sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C70.50 H58.50 N5.50 Ni3 O22.50'
_cod_database_code               2021818
_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_min   0.816
_shelx_estimated_absorpt_t_max   0.910
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.750000 0.250000 1.000000 0.0386(2) Uani d 1
Ni Ni2 0.84609(2) 0.37315(3) 0.97995(3) 0.03071(15) Uani d 1
O O1 0.75061(13) 0.36559(19) 0.86191(18) 0.0496(8) Uani d 1
O O2 0.68986(14) 0.27350(18) 0.86185(19) 0.0461(7) Uani d 1
O O3 0.61849(14) 0.4128(2) 0.5211(2) 0.0567(9) Uani d 1
O O4 0.80345(15) 0.26108(16) 0.60563(19) 0.0479(8) Uani d 1
O O5 0.82738(13) 0.44312(16) 1.04660(18) 0.0398(7) Uani d 1
O O6 0.74694(15) 0.37317(16) 1.0229(2) 0.0486(8) Uani d 1
O O7 0.86387(14) 0.30223(16) 0.91063(18) 0.0406(7) Uani d 1
O O8 0.85751(15) 0.17226(17) 0.9461(2) 0.0474(8) Uani d 1
O O9 0.83964(13) 0.26224(15) 1.03127(17) 0.0370(6) Uani d 1
H H9A 0.847371 0.222770 1.012696 0.055 Uiso d 1
H H9B 0.865681 0.259053 1.086742 0.055 Uiso d 1
C C1 0.64487(18) 0.3401(2) 0.7219(3) 0.0333(9) Uani d 1
C C2 0.65954(19) 0.3675(2) 0.6706(3) 0.0364(9) Uani d 1
H H2 0.702869 0.375392 0.698858 0.044 Uiso calc 1
C C3 0.60945(19) 0.3830(3) 0.5775(3) 0.0400(10) Uani d 1
C C4 0.5448(2) 0.3730(3) 0.5351(3) 0.0540(12) Uani d 1
H H4 0.511192 0.383823 0.472533 0.065 Uiso calc 1
C C5 0.5311(2) 0.3468(3) 0.5870(3) 0.0608(14) Uani d 1
H H5 0.487730 0.340632 0.559206 0.073 Uiso calc 1
C C6 0.5803(2) 0.3297(3) 0.6791(3) 0.0475(11) Uani d 1
H H6 0.570035 0.311103 0.712841 0.057 Uiso calc 1
C C7 0.69950(19) 0.3251(2) 0.8236(3) 0.0338(9) Uani d 1
C C8 0.67969(19) 0.4094(3) 0.5482(3) 0.0384(10) Uani d 1
C C9 0.7123(2) 0.3342(3) 0.5693(3) 0.0423(10) Uani d 1
H H9 0.696030 0.284191 0.571797 0.051 Uiso calc 1
C C10 0.7696(2) 0.3351(2) 0.5867(3) 0.0365(10) Uani d 1
C C11 0.7922(2) 0.4077(2) 0.5782(2) 0.0345(9) Uani d 1
H H11 0.829806 0.406631 0.587503 0.041 Uiso calc 1
C C12 0.75817(18) 0.4830(2) 0.5556(2) 0.0286(8) Uani d 1
C C13 0.70260(18) 0.4839(2) 0.5429(2) 0.0346(9) Uani d 1
H H13 0.680896 0.534216 0.530805 0.042 Uiso calc 1
C C14 0.77987(19) 0.4372(2) 1.0409(2) 0.0331(9) Uani d 1
C C15 0.82332(19) 0.2119(2) 0.6783(3) 0.0336(9) Uani d 1
C C16 0.83233(18) 0.2427(2) 0.7515(2) 0.0316(9) Uani d 1
H H16 0.824448 0.299303 0.753021 0.038 Uiso calc 1
C C17 0.85304(17) 0.1900(2) 0.8229(2) 0.0274(8) Uani d 1
C C18 0.8660(2) 0.1058(2) 0.8212(3) 0.0398(10) Uani d 1
H H18 0.879637 0.069777 0.868599 0.048 Uiso calc 1
C C19 0.8586(2) 0.0762(2) 0.7487(3) 0.0464(11) Uani d 1
H H19 0.868189 0.020181 0.748294 0.056 Uiso calc 1
C C20 0.8370(2) 0.1284(2) 0.6770(3) 0.0420(10) Uani d 1
H H20 0.831742 0.107679 0.628148 0.050 Uiso calc 1
C C21 0.85879(17) 0.2246(2) 0.8994(2) 0.0299(9) Uani d 1
N N1 0.85266(15) 0.4851(2) 0.9317(2) 0.0370(8) Uani d 1
N N2 0.94618(15) 0.3990(2) 1.0844(2) 0.0372(8) Uani d 1
C C22 0.8062(2) 0.5255(3) 0.8550(4) 0.0619(14) Uani d 1
H H22 0.764666 0.501708 0.813930 0.074 Uiso calc 1
C C23 0.8164(3) 0.6031(4) 0.8323(4) 0.0818(18) Uani d 1
H H23 0.782301 0.629563 0.777054 0.098 Uiso calc 1
C C24 0.8764(3) 0.6388(3) 0.8916(5) 0.0781(18) Uani d 1
H H24 0.883514 0.690946 0.878150 0.094 Uiso calc 1
C C25 0.9268(3) 0.5979(3) 0.9718(4) 0.0596(13) Uani d 1
C C26 0.9121(2) 0.5208(2) 0.9893(3) 0.0426(10) Uani d 1
C C27 0.9628(2) 0.4747(3) 1.0710(3) 0.0435(11) Uani d 1
C C28 0.9932(3) 0.6276(3) 1.0363(5) 0.0841(19) Uani d 1
H H28 1.003347 0.678610 1.025238 0.101 Uiso calc 1
C C29 1.0406(3) 0.5838(4) 1.1117(5) 0.0872(19) Uani d 1
H H29 1.083211 0.604281 1.151429 0.105 Uiso calc 1
C C30 1.0272(2) 0.5056(3) 1.1328(3) 0.0601(13) Uani d 1
C C31 1.0743(3) 0.4565(4) 1.2095(4) 0.0804(18) Uani d 1
H H31 1.117208 0.475669 1.252468 0.096 Uiso calc 1
C C32 1.0588(3) 0.3810(4) 1.2231(3) 0.0724(16) Uani d 1
H H32 1.090306 0.347492 1.273809 0.087 Uiso calc 1
C C33 0.9926(2) 0.3557(3) 1.1566(3) 0.0542(12) Uani d 1
H H33 0.981592 0.304062 1.165251 0.065 Uiso calc 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O6 Ni1 O6 7_657 . 180.0
O6 Ni1 O2 7_657 . 89.94(12)
O6 Ni1 O2 . . 90.06(12)
O6 Ni1 O2 7_657 7_657 90.06(12)
O6 Ni1 O2 . 7_657 89.94(12)
O2 Ni1 O2 . 7_657 180.0
O6 Ni1 O9 7_657 7_657 93.66(10)
O6 Ni1 O9 . 7_657 86.34(10)
O2 Ni1 O9 . 7_657 83.66(10)
O2 Ni1 O9 7_657 7_657 96.34(10)
O6 Ni1 O9 7_657 . 86.34(10)
O6 Ni1 O9 . . 93.67(10)
O2 Ni1 O9 . . 96.34(10)
O2 Ni1 O9 7_657 . 83.66(10)
O9 Ni1 O9 7_657 . 180.0
O1 Ni2 O5 . . 93.90(12)
O1 Ni2 O7 . . 85.37(12)
O5 Ni2 O7 . . 179.26(12)
O1 Ni2 N1 . . 88.63(12)
O5 Ni2 N1 . . 88.16(12)
O7 Ni2 N1 . . 91.70(11)
O1 Ni2 N2 . . 167.11(12)
O5 Ni2 N2 . . 90.27(11)
O7 Ni2 N2 . . 90.41(12)
N1 Ni2 N2 . . 79.31(13)
O1 Ni2 O9 . . 91.88(11)
O5 Ni2 O9 . . 90.28(10)
O7 Ni2 O9 . . 89.87(10)
N1 Ni2 O9 . . 178.39(11)
N2 Ni2 O9 . . 100.31(12)
C7 O1 Ni2 . . 142.8(3)
C7 O2 Ni1 . . 127.1(3)
C3 O3 C8 . . 121.1(3)
C15 O4 C10 . . 118.7(3)
C14 O5 Ni2 . . 127.9(2)
C14 O6 Ni1 . . 136.0(3)
C21 O7 Ni2 . . 127.4(2)
Ni2 O9 Ni1 . . 113.63(12)
Ni2 O9 H9A . . 107.0
Ni1 O9 H9A . . 113.9
Ni2 O9 H9B . . 114.6
Ni1 O9 H9B . . 100.8
H9A O9 H9B . . 106.9
C6 C1 C2 . . 119.4(4)
C6 C1 C7 . . 121.1(4)
C2 C1 C7 . . 119.5(3)
C3 C2 C1 . . 119.7(4)
C3 C2 H2 . . 120.1
C1 C2 H2 . . 120.1
O3 C3 C4 . . 114.9(4)
O3 C3 C2 . . 124.4(4)
C4 C3 C2 . . 120.7(4)
C5 C4 C3 . . 118.9(4)
C5 C4 H4 . . 120.6
C3 C4 H4 . . 120.6
C6 C5 C4 . . 121.1(4)
C6 C5 H5 . . 119.4
C4 C5 H5 . . 119.4
C5 C6 C1 . . 120.2(4)
C5 C6 H6 . . 119.9
C1 C6 H6 . . 119.9
O1 C7 O2 . . 126.1(4)
O1 C7 C1 . . 115.8(3)
O2 C7 C1 . . 118.1(3)
C13 C8 C9 . . 121.5(4)
C13 C8 O3 . . 116.2(4)
C9 C8 O3 . . 121.8(4)
C10 C9 C8 . . 118.3(4)
C10 C9 H9 . . 120.9
C8 C9 H9 . . 120.9
C11 C10 C9 . . 121.4(4)
C11 C10 O4 . . 117.4(4)
C9 C10 O4 . . 120.9(4)
C10 C11 C12 . . 119.5(4)
C10 C11 H11 . . 120.3
C12 C11 H11 . . 120.3
C13 C12 C11 . . 119.7(4)
C13 C12 C14 . 6_565 119.7(3)
C11 C12 C14 . 6_565 120.6(4)
C8 C13 C12 . . 119.4(4)
C8 C13 H13 . . 120.3
C12 C13 H13 . . 120.3
O6 C14 O5 . . 127.7(4)
O6 C14 C12 . 6_566 115.4(4)
O5 C14 C12 . 6_566 116.9(3)
C16 C15 O4 . . 123.4(3)
C16 C15 C20 . . 120.1(4)
O4 C15 C20 . . 116.4(3)
C15 C16 C17 . . 120.5(3)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C16 C17 C18 . . 119.5(3)
C16 C17 C21 . . 119.1(3)
C18 C17 C21 . . 121.3(3)
C19 C18 C17 . . 119.5(4)
C19 C18 H18 . . 120.3
C17 C18 H18 . . 120.3
C20 C19 C18 . . 121.0(4)
C20 C19 H19 . . 119.5
C18 C19 H19 . . 119.5
C19 C20 C15 . . 119.3(4)
C19 C20 H20 . . 120.3
C15 C20 H20 . . 120.3
O7 C21 O8 . . 125.4(3)
O7 C21 C17 . . 117.5(3)
O8 C21 C17 . . 117.0(3)
C22 N1 C26 . . 117.1(4)
C22 N1 Ni2 . . 128.5(3)
C26 N1 Ni2 . . 114.3(3)
C33 N2 C27 . . 117.5(4)
C33 N2 Ni2 . . 130.4(3)
C27 N2 Ni2 . . 112.1(3)
N1 C22 C23 . . 123.0(5)
N1 C22 H22 . . 118.5
C23 C22 H22 . . 118.5
C24 C23 C22 . . 119.2(5)
C24 C23 H23 . . 120.4
C22 C23 H23 . . 120.4
C23 C24 C25 . . 119.8(5)
C23 C24 H24 . . 120.1
C25 C24 H24 . . 120.1
C24 C25 C26 . . 117.1(5)
C24 C25 C28 . . 124.2(5)
C26 C25 C28 . . 118.7(5)
N1 C26 C25 . . 123.8(4)
N1 C26 C27 . . 116.6(4)
C25 C26 C27 . . 119.6(4)
N2 C27 C30 . . 122.2(4)
N2 C27 C26 . . 117.4(4)
C30 C27 C26 . . 120.3(4)
C29 C28 C25 . . 121.5(5)
C29 C28 H28 . . 119.3
C25 C28 H28 . . 119.3
C28 C29 C30 . . 121.4(5)
C28 C29 H29 . . 119.3
C30 C29 H29 . . 119.3
C31 C30 C27 . . 117.2(5)
C31 C30 C29 . . 124.3(5)
C27 C30 C29 . . 118.5(5)
C32 C31 C30 . . 121.3(5)
C32 C31 H31 . . 119.3
C30 C31 H31 . . 119.3
C31 C32 C33 . . 116.9(5)
C31 C32 H32 . . 121.5
C33 C32 H32 . . 121.5
N2 C33 C32 . . 124.9(5)
N2 C33 H33 . . 117.6
C32 C33 H33 . . 117.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O6 7_657 2.021(3)
Ni1 O6 . 2.022(3)
Ni1 O2 . 2.048(3)
Ni1 O2 7_657 2.048(3)
Ni1 O9 7_657 2.127(2)
Ni1 O9 . 2.127(2)
Ni2 O1 . 2.027(3)
Ni2 O5 . 2.037(3)
Ni2 O7 . 2.071(3)
Ni2 N1 . 2.080(3)
Ni2 N2 . 2.094(3)
Ni2 O9 . 2.098(2)
O1 C7 . 1.243(4)
O2 C7 . 1.258(4)
O3 C3 . 1.377(5)
O3 C8 . 1.394(5)
O4 C15 . 1.378(4)
O4 C10 . 1.389(4)
O5 C14 . 1.248(4)
O6 C14 . 1.247(4)
O7 C21 . 1.243(4)
O8 C21 . 1.259(4)
O9 H9A . 0.8239
O9 H9B . 0.8075
C1 C6 . 1.380(5)
C1 C2 . 1.389(5)
C1 C7 . 1.505(5)
C2 C3 . 1.383(5)
C2 H2 . 0.9300
C3 C4 . 1.382(6)
C4 C5 . 1.375(7)
C4 H4 . 0.9300
C5 C6 . 1.372(6)
C5 H5 . 0.9300
C6 H6 . 0.9300
C8 C13 . 1.379(5)
C8 C9 . 1.381(6)
C9 C10 . 1.380(6)
C9 H9 . 0.9300
C10 C11 . 1.375(5)
C11 C12 . 1.396(5)
C11 H11 . 0.9300
C12 C13 . 1.384(5)
C12 C14 6_565 1.512(5)
C13 H13 . 0.9300
C15 C16 . 1.377(5)
C15 C20 . 1.385(5)
C16 C17 . 1.385(5)
C16 H16 . 0.9300
C17 C18 . 1.391(5)
C17 C21 . 1.507(5)
C18 C19 . 1.381(5)
C18 H18 . 0.9300
C19 C20 . 1.379(5)
C19 H19 . 0.9300
C20 H20 . 0.9300
N1 C22 . 1.313(5)
N1 C26 . 1.340(5)
N2 C33 . 1.296(5)
N2 C27 . 1.376(5)
C22 C23 . 1.403(7)
C22 H22 . 0.9300
C23 C24 . 1.351(7)
C23 H23 . 0.9300
C24 C25 . 1.375(7)
C24 H24 . 0.9300
C25 C26 . 1.405(6)
C25 C28 . 1.436(7)
C26 C27 . 1.430(6)
C27 C30 . 1.404(6)
C28 C29 . 1.334(8)
C28 H28 . 0.9300
C29 C30 . 1.435(7)
C29 H29 . 0.9300
C30 C31 . 1.389(7)
C31 C32 . 1.360(8)
C31 H31 . 0.9300
C32 C33 . 1.411(7)
C32 H32 . 0.9300
C33 H33 . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O9 H9A O8 . 0.82 1.72 2.496(4) 157.2 y
O9 H9B O2 7_657 0.81 2.40 2.785(4) 110.1 y
C20 H20 Cg1 7_656 0.93 2.88 3.736(5) 154.0 y
C24 H24 Cg2 6_656 0.93 2.72 3.630(6) 166.0 y
Cg3 . Cg3 3_767 . . 3.473(4) . y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . -0.8(6)
C7 C1 C2 C3 . . -178.7(4)
C8 O3 C3 C4 . . -166.4(4)
C8 O3 C3 C2 . . 16.8(6)
C1 C2 C3 O3 . . 177.9(4)
C1 C2 C3 C4 . . 1.2(6)
O3 C3 C4 C5 . . -177.4(4)
C2 C3 C4 C5 . . -0.4(7)
C3 C4 C5 C6 . . -0.8(8)
C4 C5 C6 C1 . . 1.2(8)
C2 C1 C6 C5 . . -0.4(7)
C7 C1 C6 C5 . . 177.5(4)
Ni2 O1 C7 O2 . . 12.8(7)
Ni2 O1 C7 C1 . . -166.9(3)
Ni1 O2 C7 O1 . . 7.8(6)
Ni1 O2 C7 C1 . . -172.5(2)
C6 C1 C7 O1 . . -152.5(4)
C2 C1 C7 O1 . . 25.3(5)
C6 C1 C7 O2 . . 27.7(6)
C2 C1 C7 O2 . . -154.5(4)
C3 O3 C8 C13 . . -127.9(4)
C3 O3 C8 C9 . . 59.0(5)
C13 C8 C9 C10 . . 1.0(6)
O3 C8 C9 C10 . . 173.8(3)
C8 C9 C10 C11 . . -3.7(6)
C8 C9 C10 O4 . . -178.0(3)
C15 O4 C10 C11 . . 128.6(4)
C15 O4 C10 C9 . . -56.9(5)
C9 C10 C11 C12 . . 2.9(6)
O4 C10 C11 C12 . . 177.4(3)
C10 C11 C12 C13 . . 0.6(5)
C10 C11 C12 C14 . 6_565 -176.8(3)
C9 C8 C13 C12 . . 2.4(6)
O3 C8 C13 C12 . . -170.7(3)
C11 C12 C13 C8 . . -3.2(5)
C14 C12 C13 C8 6_565 . 174.2(3)
Ni1 O6 C14 O5 . . 3.5(7)
Ni1 O6 C14 C12 . 6_566 -177.8(3)
Ni2 O5 C14 O6 . . 28.5(6)
Ni2 O5 C14 C12 . 6_566 -150.1(2)
C10 O4 C15 C16 . . -23.1(6)
C10 O4 C15 C20 . . 159.6(4)
O4 C15 C16 C17 . . -179.3(3)
C20 C15 C16 C17 . . -2.1(6)
C15 C16 C17 C18 . . 1.3(6)
C15 C16 C17 C21 . . -176.6(3)
C16 C17 C18 C19 . . 0.5(6)
C21 C17 C18 C19 . . 178.3(4)
C17 C18 C19 C20 . . -1.5(6)
C18 C19 C20 C15 . . 0.6(7)
C16 C15 C20 C19 . . 1.2(6)
O4 C15 C20 C19 . . 178.6(4)
Ni2 O7 C21 O8 . . -18.6(6)
Ni2 O7 C21 C17 . . 160.8(2)
C16 C17 C21 O7 . . -21.0(5)
C18 C17 C21 O7 . . 161.1(4)
C16 C17 C21 O8 . . 158.5(3)
C18 C17 C21 O8 . . -19.4(5)
C26 N1 C22 C23 . . -0.3(7)
Ni2 N1 C22 C23 . . 177.0(4)
N1 C22 C23 C24 . . -0.5(9)
C22 C23 C24 C25 . . 1.8(9)
C23 C24 C25 C26 . . -2.2(9)
C23 C24 C25 C28 . . 175.7(6)
C22 N1 C26 C25 . . -0.2(7)
Ni2 N1 C26 C25 . . -177.9(4)
C22 N1 C26 C27 . . -177.8(4)
Ni2 N1 C26 C27 . . 4.5(5)
C24 C25 C26 N1 . . 1.5(7)
C28 C25 C26 N1 . . -176.5(5)
C24 C25 C26 C27 . . 179.0(5)
C28 C25 C26 C27 . . 1.0(7)
C33 N2 C27 C30 . . -0.8(6)
Ni2 N2 C27 C30 . . 179.4(3)
C33 N2 C27 C26 . . 177.4(4)
Ni2 N2 C27 C26 . . -2.4(5)
N1 C26 C27 N2 . . -1.4(6)
C25 C26 C27 N2 . . -179.1(4)
N1 C26 C27 C30 . . 176.9(4)
C25 C26 C27 C30 . . -0.9(7)
C24 C25 C28 C29 . . -177.8(6)
C26 C25 C28 C29 . . 0.0(9)
C25 C28 C29 C30 . . -1.3(10)
N2 C27 C30 C31 . . -0.3(7)
C26 C27 C30 C31 . . -178.4(4)
N2 C27 C30 C29 . . 177.8(5)
C26 C27 C30 C29 . . -0.3(7)
C28 C29 C30 C31 . . 179.4(6)
C28 C29 C30 C27 . . 1.4(9)
C27 C30 C31 C32 . . 1.3(8)
C29 C30 C31 C32 . . -176.7(6)
C30 C31 C32 C33 . . -1.1(9)
C27 N2 C33 C32 . . 1.0(7)
Ni2 N2 C33 C32 . . -179.2(4)
C31 C32 C33 N2 . . -0.1(8)

_cod_database_fobs_code 2021818
