#------------------------------------------------------------------------------
#$Date: 2020-07-07 04:22:46 +0300 (Tue, 07 Jul 2020) $
#$Revision: 254044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240830.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_7240830
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Liping'
'Zhu, Miaoli'
_publ_section_title
;
 Structural Diversity, Magnetic Properties, or Luminescent Sensing Based
 Ni(II)/Zn(II) Coordination Polymers of the semirigid ligand of
 3,3'-((5-car-boxy-1,3-phe-nylene)bis(oxy))diben¬zate
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01998G
_journal_year                    2020
_chemical_formula_moiety
'C54 H58 N4 Co3 O24 [+ solvent = (C3 H7 N O),2( HCOOH),2(H2 O)]'
_chemical_formula_sum            'C59 H73 N5 Ni3 O31'
_chemical_formula_weight         1524.35
_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-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.163(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.836(8)
_cell_length_b                   16.005(4)
_cell_length_c                   19.919(10)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.86
_cell_volume                     6727(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17223
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         2.858
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7474
_exptl_transmission_factor_min   0.6768
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0569
_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)+(0.0671P)²+10.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3703
_reflns_number_total             5854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01998g2.cif
_cod_data_source_block           i_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240830
_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.
;
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_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2500 0.2500 0.5000 0.0468(3) Uani 1 2 d S . P . .
Ni2 Ni 0.15430(3) 0.13447(3) 0.31269(4) 0.0443(2) Uani 1 1 d . . . . .
C1 C 0.3423(2) 0.1786(3) 0.3909(3) 0.0412(11) Uani 1 1 d . . . . .
C2 C 0.3309(2) 0.1372(3) 0.3219(3) 0.0425(11) Uani 1 1 d . . . . .
H2 H 0.2915 0.1130 0.2814 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3777(2) 0.1317(3) 0.3131(3) 0.0473(12) Uani 1 1 d . . . . .
C4 C 0.4371(3) 0.1649(3) 0.3741(4) 0.0614(14) Uani 1 1 d . . . . .
H4 H 0.4690 0.1591 0.3687 0.074 Uiso 1 1 calc R U . . .
C5 C 0.4486(3) 0.2067(4) 0.4428(4) 0.0735(17) Uani 1 1 d . . . . .
H5 H 0.4885 0.2293 0.4841 0.088 Uiso 1 1 calc R U . . .
C6 C 0.4012(3) 0.2151(3) 0.4508(3) 0.0576(14) Uani 1 1 d . . . . .
H6 H 0.4087 0.2452 0.4962 0.069 Uiso 1 1 calc R U . . .
C7 C 0.2918(2) 0.1842(3) 0.4015(3) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.3132(2) 0.0907(3) 0.1661(3) 0.0460(12) Uani 1 1 d . . . . .
C9 C 0.2776(2) 0.1620(3) 0.1296(3) 0.0488(12) Uani 1 1 d . . . . .
H9 H 0.2903 0.2115 0.1604 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2226(2) 0.1589(3) 0.0462(3) 0.0442(12) Uani 1 1 d . . . . .
C11 C 0.2043(2) 0.0868(3) -0.0013(3) 0.0437(11) Uani 1 1 d . . . . .
H11 H 0.1676 0.0860 -0.0577 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2410(2) 0.0155(3) 0.0355(3) 0.0429(12) Uani 1 1 d . . . . .
C13 C 0.2947(2) 0.0162(3) 0.1199(3) 0.0466(12) Uani 1 1 d . . . . .
H13 H 0.3182 -0.0323 0.1457 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2215(3) 0.0644(3) 0.4853(3) 0.0468(12) Uani 1 1 d . . . . .
C15 C 0.1774(2) 0.2843(3) 0.0525(3) 0.0440(11) Uani 1 1 d . . . . .
C16 C 0.1643(2) 0.2557(3) 0.1049(3) 0.0442(11) Uani 1 1 d . . . . .
H16 H 0.1607 0.1986 0.1096 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1564(2) 0.3109(3) 0.1506(3) 0.0404(11) Uani 1 1 d . . . . .
C18 C 0.1608(3) 0.3963(3) 0.1412(3) 0.0570(14) Uani 1 1 d . . . . .
H18 H 0.1563 0.4347 0.1722 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1719(3) 0.4237(3) 0.0856(4) 0.0665(16) Uani 1 1 d . . . . .
H19 H 0.1732 0.4807 0.0779 0.080 Uiso 1 1 calc R U . . .
C20 C 0.1810(3) 0.3686(3) 0.0419(3) 0.0584(14) Uani 1 1 d . . . . .
H20 H 0.1895 0.3875 0.0057 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1471(2) 0.2797(3) 0.2129(3) 0.0416(11) Uani 1 1 d . . . . .
C22 C 0.1597(2) 0.0113(3) 0.2104(3) 0.0501(12) Uani 1 1 d . . . . .
H22 H 0.1690 0.0575 0.1914 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1867(4) -0.0751(4) 0.1371(4) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.1915 -0.0218 0.1196 0.138 Uiso 1 1 calc R U . . .
H23B H 0.1551 -0.1071 0.0875 0.138 Uiso 1 1 calc R U . . .
H23C H 0.2263 -0.1045 0.1691 0.138 Uiso 1 1 calc R U . . .
C24 C 0.1594(4) -0.1356(3) 0.2246(5) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.1151 -0.1486 0.1916 0.140 Uiso 1 1 calc R U . . .
H24B H 0.1766 -0.1251 0.2827 0.140 Uiso 1 1 calc R U . . .
H24C H 0.1812 -0.1819 0.2226 0.140 Uiso 1 1 calc R U . . .
C25 C 0.0170(3) 0.3136(5) 0.3460(4) 0.0814(19) Uani 1 1 d . . . . .
H25 H -0.0211 0.2940 0.3316 0.098 Uiso 1 1 calc R U . . .
C26 C 0.0869(3) 0.4284(4) 0.3832(5) 0.102(2) Uani 1 1 d . . . . .
H26A H 0.1195 0.4287 0.4440 0.153 Uiso 1 1 calc R U . . .
H26B H 0.0796 0.4845 0.3618 0.153 Uiso 1 1 calc R U . . .
H26C H 0.0999 0.3942 0.3570 0.153 Uiso 1 1 calc R U . . .
C27 C -0.0119(4) 0.4499(6) 0.3649(7) 0.152(4) Uani 1 1 d . . . . .
H27A H -0.0505 0.4208 0.3433 0.228 Uiso 1 1 calc R U . . .
H27B H -0.0214 0.4978 0.3298 0.228 Uiso 1 1 calc R U . . .
H27C H 0.0082 0.4676 0.4225 0.228 Uiso 1 1 calc R U . . .
N1 N 0.1672(2) -0.0629(3) 0.1900(3) 0.0535(11) Uani 1 1 d . . . . .
N2 N 0.0295(2) 0.3956(4) 0.3637(3) 0.0793(15) Uani 1 1 d . . . . .
O1 O 0.24549(17) 0.1352(2) 0.3563(2) 0.0540(9) Uani 1 1 d . . . . .
O2 O 0.29914(17) 0.23627(18) 0.4538(2) 0.0530(9) Uani 1 1 d . . . . .
O3 O 0.37058(17) 0.0887(2) 0.2474(2) 0.0618(10) Uani 1 1 d . . . . .
O4 O 0.18611(18) 0.22983(19) 0.0054(2) 0.0595(10) Uani 1 1 d . . . . .
O5 O 0.17233(19) 0.06194(19) 0.4088(2) 0.0599(10) Uani 1 1 d . . . . .
O6 O 0.25631(18) 0.12602(19) 0.5239(2) 0.0565(9) Uani 1 1 d . . . . .
O7 O 0.13545(17) 0.20338(19) 0.2108(2) 0.0545(9) Uani 1 1 d . . . . .
O8 O 0.15276(18) 0.3314(2) 0.2641(2) 0.0594(10) Uani 1 1 d . . . . .
O9 O 0.16331(16) 0.24229(17) 0.37698(19) 0.0516(9) Uani 1 1 d . . . . .
H9A H 0.1641 0.2844 0.3543 0.077 Uiso 1 1 d R U . . .
H9B H 0.1443 0.2538 0.3959 0.077 Uiso 1 1 d R U . . .
O10 O 0.0593(2) 0.1285(2) 0.2553(3) 0.0895(14) Uani 1 1 d . . . . .
H10A H 0.0244 0.1063 0.2230 0.134 Uiso 1 1 d R U . . .
H10B H 0.0540 0.1752 0.2670 0.134 Uiso 1 1 d R U . . .
O11 O 0.14180(16) 0.02418(19) 0.2521(2) 0.0535(9) Uani 1 1 d . . . . .
O12 O 0.0510(2) 0.2631(3) 0.3471(3) 0.0834(13) 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'
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
_geom_angle_publ_flag
O6 Ni1 O6 180.0 7_556 . ?
O6 Ni1 O2 89.02(13) 7_556 . ?
O6 Ni1 O2 90.98(13) . . ?
O6 Ni1 O2 90.98(13) 7_556 7_556 ?
O6 Ni1 O2 89.02(13) . 7_556 ?
O2 Ni1 O2 180.0 . 7_556 ?
O6 Ni1 O9 84.92(13) 7_556 . ?
O6 Ni1 O9 95.07(13) . . ?
O2 Ni1 O9 91.50(13) . . ?
O2 Ni1 O9 88.50(13) 7_556 . ?
O6 Ni1 O9 95.08(13) 7_556 7_556 ?
O6 Ni1 O9 84.93(13) . 7_556 ?
O2 Ni1 O9 88.50(13) . 7_556 ?
O2 Ni1 O9 91.50(13) 7_556 7_556 ?
O9 Ni1 O9 180.0 . 7_556 ?
O5 Ni2 O1 94.47(15) . . ?
O5 Ni2 O11 85.39(13) . . ?
O1 Ni2 O11 88.40(13) . . ?
O5 Ni2 O10 89.37(17) . . ?
O1 Ni2 O10 173.26(16) . . ?
O11 Ni2 O10 86.39(15) . . ?
O5 Ni2 O9 91.41(13) . . ?
O1 Ni2 O9 94.67(13) . . ?
O11 Ni2 O9 175.73(12) . . ?
O10 Ni2 O9 90.76(15) . . ?
O5 Ni2 O7 177.06(13) . . ?
O1 Ni2 O7 85.22(14) . . ?
O11 Ni2 O7 91.67(13) . . ?
O10 Ni2 O7 90.66(17) . . ?
O9 Ni2 O7 91.53(12) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 120.4(4) . . ?
C6 C1 C7 120.1(4) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 O3 115.6(4) . . ?
C2 C3 O3 123.4(4) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 126.0(4) . . ?
O2 C7 C1 117.8(4) . . ?
O1 C7 C1 116.2(4) . . ?
C9 C8 O3 123.1(4) . . ?
C9 C8 C13 120.8(5) . . ?
O3 C8 C13 115.9(4) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 O4 117.5(4) . . ?
C9 C10 O4 121.1(4) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 C14 119.2(4) . 6 ?
C11 C12 C14 120.5(4) . 6 ?
C12 C13 C8 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
O6 C14 O5 126.8(4) . . ?
O6 C14 C12 116.3(5) . 6_556 ?
O5 C14 C12 116.9(4) . 6_556 ?
C16 C15 C20 121.3(4) . . ?
C16 C15 O4 121.9(4) . . ?
C20 C15 O4 116.8(4) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 C21 120.5(4) . . ?
C18 C17 C21 120.7(4) . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
C15 C20 H20 120.7 . . ?
O8 C21 O7 125.1(4) . . ?
O8 C21 C17 117.3(4) . . ?
O7 C21 C17 117.6(4) . . ?
O11 C22 N1 124.8(5) . . ?
O11 C22 H22 117.6 . . ?
N1 C22 H22 117.6 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 N2 125.8(7) . . ?
O12 C25 H25 117.1 . . ?
N2 C25 H25 117.1 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 N1 C24 119.5(4) . . ?
C22 N1 C23 122.7(5) . . ?
C24 N1 C23 117.7(5) . . ?
C25 N2 C27 122.0(7) . . ?
C25 N2 C26 118.6(6) . . ?
C27 N2 C26 119.4(7) . . ?
C7 O1 Ni2 134.9(3) . . ?
C7 O2 Ni1 129.5(3) . . ?
C8 O3 C3 120.0(4) . . ?
C10 O4 C15 117.9(3) . . ?
C14 O5 Ni2 125.9(3) . . ?
C14 O6 Ni1 135.2(3) . . ?
C21 O7 Ni2 125.3(3) . . ?
Ni2 O9 Ni1 113.16(14) . . ?
Ni2 O9 H9A 112.2 . . ?
Ni1 O9 H9A 102.0 . . ?
Ni2 O9 H9B 127.1 . . ?
Ni1 O9 H9B 90.3 . . ?
H9A O9 H9B 107.7 . . ?
Ni2 O10 H10A 151.7 . . ?
Ni2 O10 H10B 99.9 . . ?
H10A O10 H10B 107.7 . . ?
C22 O11 Ni2 124.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O6 2.023(3) 7_556 ?
Ni1 O6 2.023(3) . ?
Ni1 O2 2.033(3) . ?
Ni1 O2 2.034(3) 7_556 ?
Ni1 O9 2.095(3) . ?
Ni1 O9 2.095(3) 7_556 ?
Ni2 O5 2.026(3) . ?
Ni2 O1 2.029(4) . ?
Ni2 O11 2.046(3) . ?
Ni2 O10 2.054(4) . ?
Ni2 O9 2.072(3) . ?
Ni2 O7 2.080(3) . ?
C1 C2 1.378(6) . ?
C1 C6 1.390(7) . ?
C1 C7 1.498(6) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 O3 1.383(5) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.251(5) . ?
C7 O1 1.260(5) . ?
C8 C9 1.373(6) . ?
C8 O3 1.383(6) . ?
C8 C13 1.396(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 O4 1.387(5) . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(7) . ?
C12 C14 1.505(6) 6 ?
C13 H13 0.9300 . ?
C14 O6 1.244(5) . ?
C14 O5 1.257(6) . ?
C14 C12 1.505(6) 6_556 ?
C15 C16 1.369(6) . ?
C15 C20 1.378(6) . ?
C15 O4 1.401(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(6) . ?
C17 C21 1.496(6) . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O8 1.248(5) . ?
C21 O7 1.255(5) . ?
C22 O11 1.207(5) . ?
C22 N1 1.310(6) . ?
C22 H22 0.9300 . ?
C23 N1 1.451(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.432(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.209(8) . ?
C25 N2 1.347(8) . ?
C25 H25 0.9300 . ?
C26 N2 1.436(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N2 1.422(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O9 H9A 0.8200 . ?
O9 H9B 0.8199 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8200 . ?
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
_geom_torsion_publ_flag
C6 C1 C2 C3 0.5(7) . . . . ?
C7 C1 C2 C3 -179.4(4) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
C1 C2 C3 O3 177.6(4) . . . . ?
C2 C3 C4 C5 -2.4(8) . . . . ?
O3 C3 C4 C5 -178.3(5) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C2 C1 C6 C5 -2.7(8) . . . . ?
C7 C1 C6 C5 177.1(5) . . . . ?
C2 C1 C7 O2 -165.2(4) . . . . ?
C6 C1 C7 O2 14.9(6) . . . . ?
C2 C1 C7 O1 14.8(6) . . . . ?
C6 C1 C7 O1 -165.0(4) . . . . ?
O3 C8 C9 C10 176.4(4) . . . . ?
C13 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 -2.3(7) . . . . ?
C8 C9 C10 O4 -177.8(4) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
O4 C10 C11 C12 177.0(4) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 C14 179.2(4) . . . 6 ?
C11 C12 C13 C8 -3.2(7) . . . . ?
C14 C12 C13 C8 179.0(4) 6 . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
O3 C8 C13 C12 -173.9(4) . . . . ?
C20 C15 C16 C17 -2.1(8) . . . . ?
O4 C15 C16 C17 179.6(4) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C15 C16 C17 C21 -175.3(4) . . . . ?
C16 C17 C18 C19 1.0(8) . . . . ?
C21 C17 C18 C19 177.5(5) . . . . ?
C17 C18 C19 C20 -2.5(9) . . . . ?
C18 C19 C20 C15 1.6(9) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
O4 C15 C20 C19 179.1(5) . . . . ?
C16 C17 C21 O8 166.2(4) . . . . ?
C18 C17 C21 O8 -10.3(7) . . . . ?
C16 C17 C21 O7 -12.4(7) . . . . ?
C18 C17 C21 O7 171.1(5) . . . . ?
O11 C22 N1 C24 -6.0(8) . . . . ?
O11 C22 N1 C23 177.7(6) . . . . ?
O12 C25 N2 C27 -176.8(7) . . . . ?
O12 C25 N2 C26 2.1(10) . . . . ?
O2 C7 O1 Ni2 23.1(7) . . . . ?
C1 C7 O1 Ni2 -156.9(3) . . . . ?
O1 C7 O2 Ni1 10.8(7) . . . . ?
C1 C7 O2 Ni1 -169.1(3) . . . . ?
C9 C8 O3 C3 41.9(7) . . . . ?
C13 C8 O3 C3 -142.0(4) . . . . ?
C4 C3 O3 C8 -146.3(4) . . . . ?
C2 C3 O3 C8 37.9(7) . . . . ?
C11 C10 O4 C15 143.5(4) . . . . ?
C9 C10 O4 C15 -40.9(6) . . . . ?
C16 C15 O4 C10 -43.3(7) . . . . ?
C20 C15 O4 C10 138.3(5) . . . . ?
O6 C14 O5 Ni2 28.3(7) . . . . ?
C12 C14 O5 Ni2 -151.1(3) 6_556 . . . ?
O5 C14 O6 Ni1 11.6(8) . . . . ?
C12 C14 O6 Ni1 -169.0(3) 6_556 . . . ?
O8 C21 O7 Ni2 -23.5(7) . . . . ?
C17 C21 O7 Ni2 154.9(3) . . . . ?
N1 C22 O11 Ni2 161.4(4) . . . . ?
