#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:37:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/12/7231268.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_7231268
loop_
_publ_author_name
'Lu, Sheng-Quan'
'Fang, Kang'
'Liu, Yong-Yao'
'Li, Ming-Xing'
'Liu, Sui-Jun'
'He, Xiang'
_publ_section_title
;
 Multivariant synthesis, crystal structures and properties of four nickel
 coordination polymers based on flexible ligands
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5045
_journal_paper_doi               10.1039/C8CE00837J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C28 H28 N2 Ni2 O11'
_chemical_formula_weight         685.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-21 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.501(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.224(6)
_cell_length_b                   11.113(4)
_cell_length_c                   19.333(7)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.665
_cell_measurement_theta_min      2.313
_cell_volume                     3102(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18062
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.665
_diffrn_reflns_theta_min         2.054
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'hydrothermal synthesis'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0660
_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)+(0.1213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3919
_reflns_number_total             7066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00837j2.cif
_cod_data_source_block           11_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231265--7231268.cif.
;
_cod_database_code               7231268
_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C1 C 0.5546(3) 0.6940(4) 0.2899(3) 0.0250(11) Uani 1 1 d . . .
C2 C 0.4795(4) 0.6959(4) 0.3174(3) 0.0285(11) Uani 1 1 d . . .
H2 H 0.4542 0.6242 0.3271 0.034 Uiso 1 1 calc R U .
C3 C 0.4435(4) 0.8045(4) 0.3299(3) 0.0283(11) Uani 1 1 d . . .
C4 C 0.4803(3) 0.9115(5) 0.3150(3) 0.0287(11) Uani 1 1 d . . .
H4 H 0.4554 0.9844 0.3233 0.034 Uiso 1 1 calc R U .
C5 C 0.5541(3) 0.9106(4) 0.2877(3) 0.0244(11) Uani 1 1 d . . .
C6 C 0.5916(3) 0.8020(4) 0.2749(3) 0.0242(10) Uani 1 1 d . . .
H6 H 0.6410 0.8013 0.2563 0.029 Uiso 1 1 calc R U .
C7 C 0.5967(4) 0.5759(4) 0.2793(3) 0.0292(12) Uani 1 1 d . . .
C8 C 0.5893(4) 1.0312(4) 0.2728(3) 0.0280(12) Uani 1 1 d . . .
C9 C 0.3303(5) 0.9044(6) 0.3689(4) 0.061(2) Uani 1 1 d . . .
H9A H 0.3013 0.9438 0.3225 0.073 Uiso 1 1 calc R U .
H9B H 0.3781 0.9574 0.3985 0.073 Uiso 1 1 calc R U .
C10 C 0.2583(5) 0.8834(6) 0.4068(4) 0.0534(18) Uani 1 1 d . . .
C11 C 0.1663(5) 0.9048(9) 0.3716(4) 0.077(3) Uani 1 1 d . . .
H11 H 0.1464 0.9269 0.3227 0.092 Uiso 1 1 calc R U .
C12 C 0.1035(5) 0.8935(9) 0.4091(4) 0.075(3) Uani 1 1 d . . .
H12 H 0.0411 0.9095 0.3857 0.091 Uiso 1 1 calc R U .
C13 C 0.1324(4) 0.8590(7) 0.4802(3) 0.0527(17) Uani 1 1 d . . .
H13 H 0.0897 0.8540 0.5055 0.063 Uiso 1 1 calc R U .
C14 C 0.2244(4) 0.8311(5) 0.5157(3) 0.0350(13) Uani 1 1 d . . .
C15 C 0.2868(4) 0.8436(6) 0.4782(3) 0.0447(15) Uani 1 1 d . . .
H15 H 0.3489 0.8250 0.5011 0.054 Uiso 1 1 calc R U .
C16 C 0.2588(4) 0.7956(5) 0.5949(3) 0.0341(13) Uani 1 1 d . . .
C17 C 0.3968(4) 0.4096(6) 0.1772(4) 0.0535(17) Uani 1 1 d . . .
H17 H 0.4021 0.4690 0.2122 0.064 Uiso 1 1 calc R U .
C18 C 0.3258(5) 0.4185(7) 0.1115(4) 0.062(2) Uani 1 1 d . . .
H18 H 0.2846 0.4827 0.1038 0.074 Uiso 1 1 calc R U .
C19 C 0.3156(4) 0.3340(7) 0.0577(4) 0.0514(18) Uani 1 1 d . . .
C20 C 0.3821(5) 0.2412(7) 0.0731(4) 0.0569(18) Uani 1 1 d . . .
H20 H 0.3798 0.1821 0.0385 0.068 Uiso 1 1 calc R U .
C21 C 0.4501(4) 0.2388(6) 0.1393(4) 0.0491(16) Uani 1 1 d . . .
H21 H 0.4936 0.1772 0.1478 0.059 Uiso 1 1 calc R U .
C22 C 0.2349(5) 0.3309(7) -0.0124(4) 0.063(2) Uani 1 1 d . . .
H22A H 0.2041 0.4085 -0.0199 0.076 Uiso 1 1 calc R U .
H22B H 0.2579 0.3164 -0.0530 0.076 Uiso 1 1 calc R U .
C23 C 0.1665(5) 0.2349(8) -0.0108(4) 0.063(2) Uani 1 1 d . . .
H23A H 0.1210 0.2279 -0.0588 0.075 Uiso 1 1 calc R U .
H23B H 0.1985 0.1584 0.0009 0.075 Uiso 1 1 calc R U .
C24 C 0.1181(4) 0.2607(6) 0.0437(3) 0.0434(15) Uani 1 1 d . . .
C25 C 0.1484(4) 0.2137(6) 0.1140(4) 0.0457(16) Uani 1 1 d . . .
H25 H 0.2019 0.1672 0.1291 0.055 Uiso 1 1 calc R U .
C26 C 0.0984(4) 0.2363(6) 0.1613(4) 0.0431(15) Uani 1 1 d . . .
H26 H 0.1201 0.2035 0.2079 0.052 Uiso 1 1 calc R U .
C27 C -0.0059(5) 0.3492(6) 0.0785(4) 0.0496(16) Uani 1 1 d . . .
H27 H -0.0583 0.3978 0.0659 0.060 Uiso 1 1 calc R U .
C28 C 0.0394(4) 0.3297(6) 0.0274(4) 0.0521(18) Uani 1 1 d . . .
H28 H 0.0160 0.3641 -0.0187 0.062 Uiso 1 1 calc R U .
N1 N 0.4583(3) 0.3185(4) 0.1925(3) 0.0381(12) Uani 1 1 d . . .
N2 N 0.0229(3) 0.3009(4) 0.1446(3) 0.0323(10) Uani 1 1 d . . .
Ni1 Ni 0.56799(5) 0.30345(6) 0.29095(4) 0.0268(2) Uani 1 1 d . . .
Ni2 Ni 0.7500 0.44713(8) 0.2500 0.0290(3) Uani 1 2 d S T P
Ni3 Ni 0.7500 1.16797(8) 0.2500 0.0231(2) Uani 1 2 d S T P
O1 O 0.5732(3) 0.4860(3) 0.3094(2) 0.0384(10) Uani 1 1 d . . .
O2 O 0.6518(3) 0.5765(3) 0.2430(2) 0.0434(10) Uani 1 1 d . . .
O3 O 0.6551(2) 1.0300(3) 0.2438(2) 0.0320(9) Uani 1 1 d . . .
O4 O 0.5524(3) 1.1184(3) 0.2872(2) 0.0401(10) Uani 1 1 d . . .
O5 O 0.3702(3) 0.7973(4) 0.3572(2) 0.0468(11) Uani 1 1 d . . .
O6 O 0.3250(3) 0.7206(4) 0.6128(2) 0.0397(10) Uani 1 1 d . . .
O7 O 0.2190(3) 0.8404(3) 0.63673(19) 0.0336(9) Uani 1 1 d . . .
O8 O 0.7117(3) 0.4580(4) 0.1357(2) 0.0476(11) Uani 1 1 d . . .
O9 O 0.6581(2) 1.3069(3) 0.23534(19) 0.0251(7) Uani 1 1 d . . .
O10 O 0.5910(5) 0.6693(6) 0.0984(4) 0.105(2) Uani 1 1 d . . .
O11 O 0.6540(5) 0.9081(6) 0.1114(3) 0.118(3) 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
C6 C1 C2 119.8(4) . .
C6 C1 C7 120.3(4) . .
C2 C1 C7 119.9(4) . .
C3 C2 C1 119.7(5) . .
C2 C3 O5 115.5(4) . .
C2 C3 C4 120.4(5) . .
O5 C3 C4 124.1(4) . .
C3 C4 C5 120.3(5) . .
C4 C5 C6 120.2(5) . .
C4 C5 C8 116.6(5) . .
C6 C5 C8 123.2(4) . .
C5 C6 C1 119.6(4) . .
O2 C7 O1 126.8(5) . .
O2 C7 C1 117.6(4) . .
O1 C7 C1 115.6(4) . .
O4 C8 O3 126.5(5) . .
O4 C8 C5 117.1(5) . .
O3 C8 C5 116.4(4) . .
O5 C9 C10 111.6(5) . .
C11 C10 C15 120.0(6) . .
C11 C10 C9 120.9(6) . .
C15 C10 C9 119.1(6) . .
C10 C11 C12 119.6(6) . .
C13 C12 C11 120.1(6) . .
C12 C13 C14 121.1(6) . .
C15 C14 C13 118.5(5) . .
C15 C14 C16 119.2(5) . .
C13 C14 C16 122.2(5) . .
C14 C15 C10 120.6(6) . .
O7 C16 O6 126.0(5) . .
O7 C16 C14 117.9(5) . .
O6 C16 C14 116.1(5) . .
N1 C17 C18 122.7(7) . .
C19 C18 C17 120.9(7) . .
C18 C19 C20 116.0(6) . .
C18 C19 C22 124.0(7) . .
C20 C19 C22 119.8(7) . .
C21 C20 C19 119.4(7) . .
N1 C21 C20 124.6(6) . .
C23 C22 C19 111.7(6) . .
C24 C23 C22 112.3(6) . .
C28 C24 C25 115.4(6) . .
C28 C24 C23 122.4(6) . .
C25 C24 C23 122.2(6) . .
C26 C25 C24 119.7(6) . .
N2 C26 C25 124.2(6) . .
N2 C27 C28 122.4(6) . .
C24 C28 C27 121.1(6) . .
C21 N1 C17 116.2(6) . .
C21 N1 Ni1 119.9(4) . .
C17 N1 Ni1 123.8(4) . .
C26 N2 C27 117.1(5) . .
C26 N2 Ni1 123.1(4) . 2
C27 N2 Ni1 118.7(4) . 2
O9 Ni1 O1 94.53(14) 1_545 .
O9 Ni1 O6 90.43(15) 1_545 3_666
O1 Ni1 O6 89.74(16) . 3_666
O9 Ni1 O4 95.23(13) 1_545 1_545
O1 Ni1 O4 169.81(15) . 1_545
O6 Ni1 O4 87.23(16) 3_666 1_545
O9 Ni1 N1 89.74(17) 1_545 .
O1 Ni1 N1 93.11(17) . .
O6 Ni1 N1 177.11(17) 3_666 .
O4 Ni1 N1 89.89(17) 1_545 .
O9 Ni1 N2 177.15(17) 1_545 2
O1 Ni1 N2 84.75(15) . 2
O6 Ni1 N2 86.81(17) 3_666 2
O4 Ni1 N2 85.37(15) 1_545 2
N1 Ni1 N2 93.05(19) . 2
O2 Ni2 O2 90.8(2) 2_655 .
O2 Ni2 O9 173.46(14) 2_655 1_545
O2 Ni2 O9 94.15(15) . 1_545
O2 Ni2 O9 94.15(15) 2_655 2_645
O2 Ni2 O9 173.46(14) . 2_645
O9 Ni2 O9 81.23(19) 1_545 2_645
O2 Ni2 O8 88.99(17) 2_655 .
O2 Ni2 O8 86.39(16) . .
O9 Ni2 O8 87.08(15) 1_545 .
O9 Ni2 O8 97.94(15) 2_645 .
O2 Ni2 O8 86.39(16) 2_655 2_655
O2 Ni2 O8 88.99(17) . 2_655
O9 Ni2 O8 97.94(15) 1_545 2_655
O9 Ni2 O8 87.08(15) 2_645 2_655
O8 Ni2 O8 173.4(2) . 2_655
O9 Ni3 O9 81.72(18) . 2_655
O9 Ni3 O3 96.71(14) . .
O9 Ni3 O3 175.06(13) 2_655 .
O9 Ni3 O3 175.05(13) . 2_655
O9 Ni3 O3 96.71(14) 2_655 2_655
O3 Ni3 O3 85.2(2) . 2_655
O9 Ni3 O7 88.35(14) . 4_675
O9 Ni3 O7 95.52(14) 2_655 4_675
O3 Ni3 O7 89.10(14) . 4_675
O3 Ni3 O7 87.13(14) 2_655 4_675
O9 Ni3 O7 95.53(14) . 3_676
O9 Ni3 O7 88.35(14) 2_655 3_676
O3 Ni3 O7 87.13(14) . 3_676
O3 Ni3 O7 89.10(14) 2_655 3_676
O7 Ni3 O7 174.9(2) 4_675 3_676
C7 O1 Ni1 134.5(4) . .
C7 O2 Ni2 124.3(3) . .
C8 O3 Ni3 125.8(3) . .
C8 O4 Ni1 139.1(4) . 1_565
C3 O5 C9 117.5(4) . .
C16 O6 Ni1 131.5(4) . 3_666
C16 O7 Ni3 131.4(4) . 3_676
Ni1 O9 Ni3 117.94(16) 1_565 .
Ni1 O9 Ni2 119.72(16) 1_565 1_565
Ni3 O9 Ni2 98.53(15) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.395(6) .
C1 C2 1.405(7) .
C1 C7 1.503(7) .
C2 C3 1.379(7) .
C3 O5 1.379(6) .
C3 C4 1.383(7) .
C4 C5 1.385(6) .
C5 C6 1.390(6) .
C5 C8 1.505(6) .
C7 O2 1.253(6) .
C7 O1 1.264(6) .
C8 O4 1.196(6) .
C8 O3 1.294(6) .
C9 O5 1.388(7) .
C9 C10 1.517(8) .
C10 C11 1.370(9) .
C10 C15 1.381(8) .
C11 C12 1.377(9) .
C12 C13 1.360(9) .
C13 C14 1.384(8) .
C14 C15 1.374(8) .
C14 C16 1.505(8) .
C16 O7 1.258(6) .
C16 O6 1.269(6) .
C17 N1 1.347(7) .
C17 C18 1.385(9) .
C18 C19 1.374(10) .
C19 C20 1.410(9) .
C19 C22 1.513(9) .
C20 C21 1.367(9) .
C21 N1 1.333(7) .
C22 C23 1.498(10) .
C23 C24 1.492(8) .
C24 C28 1.372(9) .
C24 C25 1.391(9) .
C25 C26 1.386(8) .
C26 N2 1.306(7) .
C27 N2 1.325(8) .
C27 C28 1.391(9) .
N1 Ni1 2.103(5) .
N2 Ni1 2.136(4) 2
Ni1 O9 1.994(3) 1_545
Ni1 O1 2.057(4) .
Ni1 O6 2.065(4) 3_666
Ni1 O4 2.069(4) 1_545
Ni1 N2 2.136(4) 2
Ni2 O2 2.048(4) 2_655
Ni2 O2 2.048(4) .
Ni2 O9 2.052(3) 1_545
Ni2 O9 2.052(3) 2_645
Ni2 O8 2.103(4) .
Ni2 O8 2.103(4) 2_655
Ni3 O9 2.042(3) .
Ni3 O9 2.042(3) 2_655
Ni3 O3 2.084(3) .
Ni3 O3 2.084(3) 2_655
Ni3 O7 2.091(4) 4_675
Ni3 O7 2.091(4) 3_676
O4 Ni1 2.069(4) 1_565
O6 Ni1 2.065(4) 3_666
O7 Ni3 2.091(4) 3_676
O9 Ni1 1.994(3) 1_565
O9 Ni2 2.052(3) 1_565
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_4
C6 C1 C2 C3 -0.6(8) .
C7 C1 C2 C3 177.4(5) .
C1 C2 C3 O5 -179.7(5) .
C1 C2 C3 C4 0.5(8) .
C2 C3 C4 C5 -0.3(8) .
O5 C3 C4 C5 179.9(5) .
C3 C4 C5 C6 0.2(8) .
C3 C4 C5 C8 179.7(5) .
C4 C5 C6 C1 -0.3(8) .
C8 C5 C6 C1 -179.8(4) .
C2 C1 C6 C5 0.5(8) .
C7 C1 C6 C5 -177.5(5) .
C6 C1 C7 O2 -14.5(8) .
C2 C1 C7 O2 167.5(5) .
C6 C1 C7 O1 164.5(5) .
C2 C1 C7 O1 -13.5(7) .
C4 C5 C8 O4 1.6(7) .
C6 C5 C8 O4 -178.9(5) .
C4 C5 C8 O3 -176.5(5) .
C6 C5 C8 O3 3.0(7) .
O5 C9 C10 C11 -112.9(8) .
O5 C9 C10 C15 67.9(9) .
C15 C10 C11 C12 4.0(13) .
C9 C10 C11 C12 -175.3(8) .
C10 C11 C12 C13 -1.3(14) .
C11 C12 C13 C14 -2.0(13) .
C12 C13 C14 C15 2.5(11) .
C12 C13 C14 C16 178.5(7) .
C13 C14 C15 C10 0.2(10) .
C16 C14 C15 C10 -175.9(6) .
C11 C10 C15 C14 -3.4(11) .
C9 C10 C15 C14 175.8(6) .
C15 C14 C16 O7 144.4(6) .
C13 C14 C16 O7 -31.6(9) .
C15 C14 C16 O6 -36.8(8) .
C13 C14 C16 O6 147.3(6) .
N1 C17 C18 C19 -0.8(11) .
C17 C18 C19 C20 -1.3(10) .
C17 C18 C19 C22 173.9(6) .
C18 C19 C20 C21 1.3(10) .
C22 C19 C20 C21 -174.1(6) .
C19 C20 C21 N1 0.9(11) .
C18 C19 C22 C23 -103.3(8) .
C20 C19 C22 C23 71.8(8) .
C19 C22 C23 C24 67.1(8) .
C22 C23 C24 C28 86.7(8) .
C22 C23 C24 C25 -95.0(8) .
C28 C24 C25 C26 1.2(9) .
C23 C24 C25 C26 -177.2(6) .
C24 C25 C26 N2 -0.3(10) .
C25 C24 C28 C27 -0.4(10) .
C23 C24 C28 C27 178.0(7) .
N2 C27 C28 C24 -1.3(11) .
C20 C21 N1 C17 -3.0(10) .
C20 C21 N1 Ni1 -179.2(5) .
C18 C17 N1 C21 2.9(9) .
C18 C17 N1 Ni1 179.0(5) .
C25 C26 N2 C27 -1.4(9) .
C25 C26 N2 Ni1 166.4(5) 2
C28 C27 N2 C26 2.2(9) .
C28 C27 N2 Ni1 -166.1(5) 2
O2 C7 O1 Ni1 -25.2(9) .
C1 C7 O1 Ni1 156.0(4) .
O1 C7 O2 Ni2 -21.2(8) .
C1 C7 O2 Ni2 157.7(4) .
O4 C8 O3 Ni3 25.5(8) .
C5 C8 O3 Ni3 -156.6(3) .
O3 C8 O4 Ni1 -9.0(10) 1_565
C5 C8 O4 Ni1 173.1(4) 1_565
C2 C3 O5 C9 -178.5(5) .
C4 C3 O5 C9 1.3(9) .
C10 C9 O5 C3 -173.5(6) .
O7 C16 O6 Ni1 -31.7(8) 3_666
C14 C16 O6 Ni1 149.5(4) 3_666
O6 C16 O7 Ni3 8.3(9) 3_676
C14 C16 O7 Ni3 -173.0(4) 3_676
