#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:08:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557914.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_1557914
loop_
_publ_author_name
'Su, Yu-Chia'
'Tsui, Chih-Hsiang'
'Tsai, Chen-Yen'
'Ko, Bao-Tsan'
_publ_section_title
;
 Highly active bimetallic nickel catalysts for alternating
 copolymerization of carbon dioxide with epoxides
;
_journal_issue                   18
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3225
_journal_page_last               3236
_journal_paper_doi               10.1039/D0PY00174K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C52 H76 N8 Ni2 O8'
_chemical_formula_weight         1058.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.553(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.442(3)
_cell_length_b                   28.884(5)
_cell_length_c                   11.4674(18)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.96
_cell_volume                     5163.0(15)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            137484
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.821
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     3036
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0755
_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)+(0.0487P)²+14.7788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6755
_reflns_number_total             9541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00174k2.cif
_cod_data_source_block           su68
_cod_depositor_comments
;Adding full bibliography for 1557911--1557915.cif.

 Adding full bibliography for 1557911--1557915.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557914
_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+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_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 0.73270(4) -0.02932(2) 0.56066(5) 0.00909(15) Uani 1 1 d . . . . .
Ni2 Ni 0.72460(4) 0.02449(2) 0.33333(5) 0.00881(15) Uani 1 1 d . . . . .
N1 N 0.8066(2) 0.07919(12) 0.3287(3) 0.0110(8) Uani 1 1 d . . . . .
N2 N 0.8317(2) 0.11199(11) 0.4164(3) 0.0096(8) Uani 1 1 d . . . . .
N3 N 0.8902(2) 0.14200(12) 0.4021(3) 0.0135(8) Uani 1 1 d . . . . .
N4 N 0.6702(2) 0.00906(11) 0.1513(3) 0.0092(8) Uani 1 1 d . . . . .
N5 N 0.6444(2) -0.03355(11) 0.1087(3) 0.0102(8) Uani 1 1 d . . . . .
N6 N 0.5961(2) -0.03614(12) -0.0098(3) 0.0115(8) Uani 1 1 d . . . . .
N7 N 0.7803(2) -0.00682(12) 0.7467(3) 0.0103(8) Uani 1 1 d . . . . .
N8 N 0.7201(2) -0.10131(12) 0.5907(3) 0.0137(8) Uani 1 1 d . . . . .
O1 O 0.7574(2) 0.03558(9) 0.5134(3) 0.0118(7) Uani 1 1 d . . . . .
O2 O 0.66811(18) -0.03435(9) 0.3710(3) 0.0089(6) Uani 1 1 d . . . . .
O3 O 0.85048(19) -0.04306(10) 0.5406(3) 0.0133(7) Uani 1 1 d . . . . .
O4 O 0.83241(19) -0.01733(10) 0.3486(3) 0.0124(7) Uani 1 1 d . . . . .
O5 O 0.6298(2) 0.07277(10) 0.3087(3) 0.0158(7) Uani 1 1 d . . . . .
O6 O 0.5328(2) 0.05385(11) 0.4005(3) 0.0249(8) Uani 1 1 d . . . . .
O7 O 0.6105(2) -0.01197(12) 0.5667(3) 0.0174(8) Uani 1 1 d . . . . .
H7A H 0.587(3) 0.0059(19) 0.508(5) 0.026 Uiso 1 1 d . U . . .
H7B H 0.574(4) -0.0278(19) 0.569(5) 0.026 Uiso 1 1 d . U . . .
C1 C 0.7770(3) 0.07506(15) 0.5733(4) 0.0124(8) Uani 1 1 d . U . . .
C2 C 0.8067(3) 0.11438(14) 0.5254(4) 0.0118(8) Uani 1 1 d . U . . .
C3 C 0.8185(3) 0.15722(15) 0.5853(4) 0.0129(8) Uani 1 1 d . U . . .
H3A H 0.8354 0.1832 0.5476 0.016 Uiso 1 1 calc R U . . .
C4 C 0.8061(3) 0.16249(15) 0.6980(4) 0.0141(8) Uani 1 1 d . U . . .
C5 C 0.7859(3) 0.12249(15) 0.7522(4) 0.0146(9) Uani 1 1 d . U . . .
H5 H 0.7816 0.1245 0.8327 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7721(3) 0.08020(14) 0.6929(4) 0.0122(8) Uani 1 1 d . U . . .
C7 C 0.7441(3) 0.04047(14) 0.7563(4) 0.0145(8) Uani 1 1 d . U . . .
H7C H 0.7590 0.0483 0.8447 0.017 Uiso 1 1 calc R U . . .
H7D H 0.6808 0.0383 0.7231 0.017 Uiso 1 1 calc R U . . .
C8 C 0.7502(3) -0.03649(15) 0.8308(4) 0.0155(9) Uani 1 1 d . U . . .
H8A H 0.6885 -0.0302 0.8156 0.019 Uiso 1 1 calc R U . . .
H8B H 0.7812 -0.0271 0.9165 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7616(3) -0.08831(15) 0.8203(4) 0.0174(9) Uani 1 1 d . U . . .
H9A H 0.7543 -0.1037 0.8935 0.021 Uiso 1 1 calc R U . . .
H9B H 0.8208 -0.0945 0.8202 0.021 Uiso 1 1 calc R U . . .
C10 C 0.6987(3) -0.10952(15) 0.7050(4) 0.0172(9) Uani 1 1 d . U . . .
H10A H 0.6962 -0.1433 0.7175 0.021 Uiso 1 1 calc R U . . .
H10B H 0.6409 -0.0968 0.6942 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6457(3) -0.11800(15) 0.4862(4) 0.0160(8) Uani 1 1 d . U . . .
H11A H 0.5949 -0.0989 0.4826 0.019 Uiso 1 1 calc R U . . .
H11B H 0.6328 -0.1503 0.5032 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6591(3) -0.11646(15) 0.3621(4) 0.0133(8) Uani 1 1 d . U . . .
C13 C 0.6643(3) -0.07290(15) 0.3074(4) 0.0132(8) Uani 1 1 d . U . . .
C14 C 0.6597(3) -0.07479(15) 0.1829(4) 0.0133(8) Uani 1 1 d . U . . .
C15 C 0.6615(3) -0.11606(15) 0.1217(4) 0.0154(8) Uani 1 1 d . U . . .
H15 H 0.6605 -0.1152 0.0384 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6648(3) -0.15865(15) 0.1798(4) 0.0161(9) Uani 1 1 d . U . . .
C17 C 0.6602(3) -0.15739(15) 0.2994(4) 0.0170(9) Uani 1 1 d . U . . .
H17 H 0.6579 -0.1859 0.3396 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8541(3) 0.08811(14) 0.2532(4) 0.0118(8) Uani 1 1 d . U . . .
C19 C 0.8587(3) 0.06472(16) 0.1474(4) 0.0171(8) Uani 1 1 d . U . . .
H19 H 0.8247 0.0382 0.1156 0.021 Uiso 1 1 calc R U . . .
C20 C 0.9152(3) 0.08265(16) 0.0933(4) 0.0184(9) Uani 1 1 d . U . . .
H20 H 0.9199 0.0680 0.0216 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9667(3) 0.12204(16) 0.1394(4) 0.0180(9) Uani 1 1 d . U . . .
H21 H 1.0051 0.1327 0.0985 0.022 Uiso 1 1 calc R U . . .
C22 C 0.9624(3) 0.14502(15) 0.2412(4) 0.0162(9) Uani 1 1 d . U . . .
H22 H 0.9967 0.1715 0.2720 0.019 Uiso 1 1 calc R U . . .
C23 C 0.9045(3) 0.12743(14) 0.2988(4) 0.0118(8) Uani 1 1 d . U . . .
C24 C 0.8135(3) 0.20967(15) 0.7633(4) 0.0167(9) Uani 1 1 d . U . . .
C25 C 0.8420(3) 0.24804(16) 0.6931(5) 0.0241(11) Uani 1 1 d . U . . .
H25A H 0.8996 0.2411 0.6898 0.036 Uiso 1 1 calc R U . . .
H25B H 0.8430 0.2777 0.7352 0.036 Uiso 1 1 calc R U . . .
H25C H 0.8018 0.2500 0.6093 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8823(3) 0.20596(18) 0.8907(5) 0.0285(12) Uani 1 1 d . U . . .
H26A H 0.8626 0.1846 0.9424 0.043 Uiso 1 1 calc R U . . .
H26B H 0.8922 0.2366 0.9295 0.043 Uiso 1 1 calc R U . . .
H26C H 0.9359 0.1944 0.8812 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7285(3) 0.22232(15) 0.7885(4) 0.0162(9) Uani 1 1 d . U . . .
H27A H 0.7138 0.1955 0.8317 0.019 Uiso 1 1 calc R U . . .
H27B H 0.7421 0.2482 0.8480 0.019 Uiso 1 1 calc R U . . .
C28 C 0.6453(3) 0.23601(16) 0.6854(4) 0.0200(9) Uani 1 1 d . U . . .
C29 C 0.6493(4) 0.28572(18) 0.6375(6) 0.0360(13) Uani 1 1 d . U . . .
H29A H 0.6706 0.3069 0.7074 0.054 Uiso 1 1 calc R U . . .
H29B H 0.5917 0.2954 0.5869 0.054 Uiso 1 1 calc R U . . .
H29C H 0.6880 0.2864 0.5879 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5735(3) 0.23528(19) 0.7436(5) 0.0309(12) Uani 1 1 d . U . . .
H30A H 0.5663 0.2037 0.7701 0.046 Uiso 1 1 calc R U . . .
H30B H 0.5198 0.2456 0.6831 0.046 Uiso 1 1 calc R U . . .
H30C H 0.5883 0.2560 0.8149 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6214(4) 0.20201(19) 0.5771(5) 0.0337(13) Uani 1 1 d . U . . .
H31A H 0.6644 0.2037 0.5345 0.051 Uiso 1 1 calc R U . . .
H31B H 0.5649 0.2102 0.5199 0.051 Uiso 1 1 calc R U . . .
H31C H 0.6196 0.1705 0.6078 0.051 Uiso 1 1 calc R U . . .
C32 C 0.8745(3) -0.00469(16) 0.7897(4) 0.0172(10) Uani 1 1 d . U . . .
H32A H 0.8979 -0.0355 0.7840 0.026 Uiso 1 1 calc R U . . .
H32B H 0.8947 0.0058 0.8755 0.026 Uiso 1 1 calc R U . . .
H32C H 0.8939 0.0171 0.7385 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7965(3) -0.12970(16) 0.5948(4) 0.0187(10) Uani 1 1 d . U . . .
H33A H 0.8073 -0.1275 0.5157 0.028 Uiso 1 1 calc R U . . .
H33B H 0.7859 -0.1621 0.6110 0.028 Uiso 1 1 calc R U . . .
H33C H 0.8466 -0.1183 0.6605 0.028 Uiso 1 1 calc R U . . .
C34 C 0.6716(3) -0.20471(16) 0.1179(5) 0.0208(9) Uani 1 1 d . U . . .
C35 C 0.5954(3) -0.23533(17) 0.1187(5) 0.0271(11) Uani 1 1 d . U . . .
H35A H 0.5996 -0.2428 0.2038 0.041 Uiso 1 1 calc R U . . .
H35B H 0.5963 -0.2640 0.0734 0.041 Uiso 1 1 calc R U . . .
H35C H 0.5417 -0.2187 0.0793 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6662(4) -0.19846(18) -0.0164(5) 0.0377(13) Uani 1 1 d . U . . .
H36A H 0.6107 -0.1847 -0.0622 0.057 Uiso 1 1 calc R U . . .
H36B H 0.6719 -0.2287 -0.0521 0.057 Uiso 1 1 calc R U . . .
H36C H 0.7125 -0.1780 -0.0214 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7527(3) -0.23228(17) 0.1912(5) 0.0264(10) Uani 1 1 d . U . . .
H37A H 0.7451 -0.2402 0.2711 0.032 Uiso 1 1 calc R U . . .
H37B H 0.7505 -0.2619 0.1468 0.032 Uiso 1 1 calc R U . . .
C38 C 0.8449(4) -0.21403(18) 0.2207(5) 0.0374(11) Uani 1 1 d D U . . .
C42 C 0.6353(3) 0.03715(15) 0.0526(4) 0.0124(8) Uani 1 1 d . U . . .
C43 C 0.6386(3) 0.08562(15) 0.0411(4) 0.0164(8) Uani 1 1 d . U . . .
H43 H 0.6685 0.1048 0.1085 0.020 Uiso 1 1 calc R U . . .
C44 C 0.5962(3) 0.10351(16) -0.0724(4) 0.0193(9) Uani 1 1 d . U . . .
H44 H 0.5971 0.1360 -0.0840 0.023 Uiso 1 1 calc R U . . .
C45 C 0.5510(3) 0.07521(16) -0.1738(4) 0.0188(9) Uani 1 1 d . U . . .
H45 H 0.5234 0.0894 -0.2510 0.023 Uiso 1 1 calc R U . . .
C46 C 0.5461(3) 0.02825(16) -0.1636(4) 0.0157(9) Uani 1 1 d . U . . .
H46 H 0.5148 0.0096 -0.2312 0.019 Uiso 1 1 calc R U . . .
C47 C 0.5900(3) 0.00890(15) -0.0473(4) 0.0116(8) Uani 1 1 d . U . . .
C48 C 0.8750(3) -0.03704(14) 0.4485(4) 0.0132(8) Uani 1 1 d . U . . .
C49 C 0.9625(3) -0.05586(16) 0.4576(4) 0.0191(10) Uani 1 1 d . U . . .
H49A H 1.0013 -0.0520 0.5418 0.029 Uiso 1 1 calc R U . . .
H49B H 0.9854 -0.0390 0.4007 0.029 Uiso 1 1 calc R U . . .
H49C H 0.9577 -0.0888 0.4361 0.029 Uiso 1 1 calc R U . . .
C50 C 0.5640(3) 0.08025(15) 0.3383(4) 0.0155(8) Uani 1 1 d . U . . .
C51 C 0.5180(4) 0.12489(18) 0.2897(6) 0.0345(12) Uani 1 1 d . U . . .
H51A H 0.5584 0.1469 0.2735 0.052 Uiso 1 1 calc R U . . .
H51B H 0.4942 0.1380 0.3508 0.052 Uiso 1 1 calc R U . . .
H51C H 0.4713 0.1188 0.2133 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8708(9) -0.1693(3) 0.2719(12) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H39A H 0.8407 -0.1455 0.2132 0.057 Uiso 0.453(6) 1 calc R U P A 1
H39B H 0.9329 -0.1658 0.2895 0.057 Uiso 0.453(6) 1 calc R U P A 1
H39C H 0.8567 -0.1659 0.3483 0.057 Uiso 0.453(6) 1 calc R U P A 1
C40 C 0.8978(8) -0.2525(4) 0.3249(11) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H40A H 0.8814 -0.2491 0.3994 0.057 Uiso 0.453(6) 1 calc R U P A 1
H40B H 0.9597 -0.2473 0.3449 0.057 Uiso 0.453(6) 1 calc R U P A 1
H40C H 0.8837 -0.2838 0.2917 0.057 Uiso 0.453(6) 1 calc R U P A 1
C41 C 0.8779(8) -0.2288(4) 0.1149(10) 0.0379(10) Uani 0.453(6) 1 d D U P A 1
H41A H 0.8537 -0.2591 0.0835 0.057 Uiso 0.453(6) 1 calc R U P A 1
H41B H 0.9407 -0.2310 0.1452 0.057 Uiso 0.453(6) 1 calc R U P A 1
H41C H 0.8605 -0.2059 0.0486 0.057 Uiso 0.453(6) 1 calc R U P A 1
C39A C 0.8620(8) -0.1769(3) 0.3269(10) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H39D H 0.8266 -0.1494 0.2963 0.057 Uiso 0.547(6) 1 calc R U P A 2
H39E H 0.9228 -0.1681 0.3539 0.057 Uiso 0.547(6) 1 calc R U P A 2
H39F H 0.8473 -0.1900 0.3964 0.057 Uiso 0.547(6) 1 calc R U P A 2
C40A C 0.9091(6) -0.2499(3) 0.2516(10) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H40D H 0.8995 -0.2701 0.3145 0.057 Uiso 0.547(6) 1 calc R U P A 2
H40E H 0.9662 -0.2358 0.2833 0.057 Uiso 0.547(6) 1 calc R U P A 2
H40F H 0.9053 -0.2681 0.1780 0.057 Uiso 0.547(6) 1 calc R U P A 2
C41A C 0.8597(7) -0.1834(3) 0.1116(8) 0.0379(10) Uani 0.547(6) 1 d D U P A 2
H41D H 0.8403 -0.2008 0.0343 0.057 Uiso 0.547(6) 1 calc R U P A 2
H41E H 0.9209 -0.1762 0.1314 0.057 Uiso 0.547(6) 1 calc R U P A 2
H41F H 0.8269 -0.1545 0.1027 0.057 Uiso 0.547(6) 1 calc R U P A 2
O8 O 0.1575(2) 0.44153(13) 0.3702(3) 0.0322(9) Uiso 1 1 d . . . . .
H8 H 0.1599 0.4580 0.3109 0.048 Uiso 1 1 calc R U . . .
C52 C 0.0723(4) 0.4401(2) 0.3723(5) 0.0356(14) Uiso 1 1 d . . . . .
H52A H 0.0391 0.4181 0.3104 0.053 Uiso 1 1 calc R U . . .
H52B H 0.0466 0.4710 0.3542 0.053 Uiso 1 1 calc R U . . .
H52C H 0.0719 0.4303 0.4540 0.053 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O1 Ni1 O3 82.70(12) . . ?
O1 Ni1 O7 93.63(13) . . ?
O3 Ni1 O7 174.95(13) . . ?
O1 Ni1 O2 82.26(11) . . ?
O3 Ni1 O2 93.12(11) . . ?
O7 Ni1 O2 82.91(12) . . ?
O1 Ni1 N8 169.82(13) . . ?
O3 Ni1 N8 88.45(13) . . ?
O7 Ni1 N8 94.87(14) . . ?
O2 Ni1 N8 93.26(12) . . ?
O1 Ni1 N7 86.81(12) . . ?
O3 Ni1 N7 96.42(13) . . ?
O7 Ni1 N7 86.82(13) . . ?
O2 Ni1 N7 164.46(12) . . ?
N8 Ni1 N7 99.22(13) . . ?
O1 Ni2 N4 169.57(13) . . ?
O1 Ni2 O5 88.64(12) . . ?
N4 Ni2 O5 86.62(13) . . ?
O1 Ni2 O2 84.61(11) . . ?
N4 Ni2 O2 87.36(12) . . ?
O5 Ni2 O2 102.61(12) . . ?
O1 Ni2 N1 86.59(13) . . ?
N4 Ni2 N1 102.44(14) . . ?
O5 Ni2 N1 87.17(13) . . ?
O2 Ni2 N1 166.66(13) . . ?
O1 Ni2 O4 93.63(12) . . ?
N4 Ni2 O4 92.46(13) . . ?
O5 Ni2 O4 171.14(12) . . ?
O2 Ni2 O4 86.15(11) . . ?
N1 Ni2 O4 84.42(13) . . ?
N2 N1 C18 103.9(3) . . ?
N2 N1 Ni2 124.1(3) . . ?
C18 N1 Ni2 131.6(3) . . ?
N3 N2 N1 115.1(3) . . ?
N3 N2 C2 119.3(3) . . ?
N1 N2 C2 125.4(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 104.0(3) . . ?
N5 N4 Ni2 123.9(3) . . ?
C42 N4 Ni2 130.7(3) . . ?
N6 N5 N4 115.9(3) . . ?
N6 N5 C14 119.3(3) . . ?
N4 N5 C14 124.6(3) . . ?
N5 N6 C47 103.1(3) . . ?
C32 N7 C8 109.8(3) . . ?
C32 N7 C7 109.6(3) . . ?
C8 N7 C7 104.7(3) . . ?
C32 N7 Ni1 111.2(3) . . ?
C8 N7 Ni1 112.5(3) . . ?
C7 N7 Ni1 108.8(3) . . ?
C10 N8 C33 108.6(3) . . ?
C10 N8 C11 107.1(3) . . ?
C33 N8 C11 108.4(3) . . ?
C10 N8 Ni1 111.2(3) . . ?
C33 N8 Ni1 114.8(3) . . ?
C11 N8 Ni1 106.4(3) . . ?
C1 O1 Ni2 128.5(3) . . ?
C1 O1 Ni1 134.2(3) . . ?
Ni2 O1 Ni1 96.75(12) . . ?
C13 O2 Ni2 121.9(3) . . ?
C13 O2 Ni1 123.3(3) . . ?
Ni2 O2 Ni1 92.70(11) . . ?
C48 O3 Ni1 129.1(3) . . ?
C48 O4 Ni2 122.6(3) . . ?
C50 O5 Ni2 140.2(3) . . ?
Ni1 O7 H7A 109(4) . . ?
Ni1 O7 H7B 129(4) . . ?
H7A O7 H7B 103(5) . . ?
O1 C1 C6 121.3(4) . . ?
O1 C1 C2 123.4(4) . . ?
C6 C1 C2 115.3(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 N2 115.9(4) . . ?
C1 C2 N2 122.0(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C24 122.7(4) . . ?
C5 C4 C24 120.4(4) . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 C7 117.6(4) . . ?
C1 C6 C7 120.8(4) . . ?
N7 C7 C6 117.7(4) . . ?
N7 C7 H7C 107.9 . . ?
C6 C7 H7C 107.9 . . ?
N7 C7 H7D 107.9 . . ?
C6 C7 H7D 107.9 . . ?
H7C C7 H7D 107.2 . . ?
N7 C8 C9 116.2(4) . . ?
N7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
N7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 113.5(4) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N8 C10 C9 114.6(4) . . ?
N8 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N8 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N8 C11 C12 114.8(4) . . ?
N8 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N8 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 120.9(4) . . ?
C17 C12 C11 119.6(4) . . ?
C13 C12 C11 119.3(4) . . ?
O2 C13 C14 124.8(4) . . ?
O2 C13 C12 120.1(4) . . ?
C14 C13 C12 115.0(4) . . ?
C15 C14 C13 122.9(4) . . ?
C15 C14 N5 116.1(4) . . ?
C13 C14 N5 120.8(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 116.1(4) . . ?
C15 C16 C34 123.0(4) . . ?
C17 C16 C34 120.9(4) . . ?
C12 C17 C16 123.0(4) . . ?
C12 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N1 C18 C23 107.8(4) . . ?
N1 C18 C19 130.8(4) . . ?
C23 C18 C19 121.4(4) . . ?
C20 C19 C18 115.9(4) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 121.5(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 116.8(4) . . ?
C21 C22 H22 121.6 . . ?
C23 C22 H22 121.6 . . ?
N3 C23 C18 109.4(4) . . ?
N3 C23 C22 129.1(4) . . ?
C18 C23 C22 121.4(4) . . ?
C25 C24 C26 107.1(4) . . ?
C25 C24 C4 112.0(4) . . ?
C26 C24 C4 108.7(4) . . ?
C25 C24 C27 111.8(4) . . ?
C26 C24 C27 105.8(4) . . ?
C4 C24 C27 111.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.1(4) . . ?
C28 C27 H27A 106.6 . . ?
C24 C27 H27A 106.6 . . ?
C28 C27 H27B 106.6 . . ?
C24 C27 H27B 106.6 . . ?
H27A C27 H27B 106.5 . . ?
C30 C28 C31 108.0(4) . . ?
C30 C28 C29 107.1(4) . . ?
C31 C28 C29 109.6(4) . . ?
C30 C28 C27 106.3(4) . . ?
C31 C28 C27 113.0(4) . . ?
C29 C28 C27 112.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 H33A 109.5 . . ?
N8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C16 112.1(4) . . ?
C36 C34 C35 106.8(4) . . ?
C16 C34 C35 108.5(4) . . ?
C36 C34 C37 111.8(4) . . ?
C16 C34 C37 111.9(4) . . ?
C35 C34 C37 105.3(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C34 124.1(4) . . ?
C38 C37 H37A 106.3 . . ?
C34 C37 H37A 106.3 . . ?
C38 C37 H37B 106.3 . . ?
C34 C37 H37B 106.3 . . ?
H37A C37 H37B 106.4 . . ?
C39 C38 C37 123.0(7) . . ?
C40A C38 C37 113.7(6) . . ?
C39 C38 C41 116.2(7) . . ?
C37 C38 C41 107.6(6) . . ?
C40A C38 C39A 111.2(6) . . ?
C37 C38 C39A 108.9(6) . . ?
C40A C38 C41A 107.8(6) . . ?
C37 C38 C41A 113.5(5) . . ?
C39A C38 C41A 101.0(6) . . ?
C39 C38 C40 106.9(7) . . ?
C37 C38 C40 100.5(6) . . ?
C41 C38 C40 98.4(6) . . ?
N4 C42 C43 130.6(4) . . ?
N4 C42 C47 107.7(4) . . ?
C43 C42 C47 121.7(4) . . ?
C44 C43 C42 116.2(4) . . ?
C44 C43 H43 121.9 . . ?
C42 C43 H43 121.9 . . ?
C43 C44 C45 122.4(4) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 122.1(4) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C45 C46 C47 116.5(4) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
N6 C47 C42 109.2(4) . . ?
N6 C47 C46 129.7(4) . . ?
C42 C47 C46 121.1(4) . . ?
O3 C48 O4 126.0(4) . . ?
O3 C48 C49 116.4(4) . . ?
O4 C48 C49 117.5(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O5 C50 O6 126.3(4) . . ?
O5 C50 C51 115.0(4) . . ?
O6 C50 C51 118.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39A H39D 109.5 . . ?
C38 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38 C40A H40D 109.5 . . ?
C38 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38 C41A H41D 109.5 . . ?
C38 C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38 C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C52 O8 H8 109.5 . . ?
O8 C52 H52A 109.5 . . ?
O8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 O1 2.028(3) . ?
Ni1 O3 2.060(3) . ?
Ni1 O7 2.094(3) . ?
Ni1 O2 2.100(3) . ?
Ni1 N8 2.128(4) . ?
Ni1 N7 2.126(4) . ?
Ni2 O1 1.987(3) . ?
Ni2 N4 2.041(3) . ?
Ni2 O5 2.044(3) . ?
Ni2 O2 2.047(3) . ?
Ni2 N1 2.089(4) . ?
Ni2 O4 2.106(3) . ?
N1 N2 1.347(5) . ?
N1 C18 1.363(5) . ?
N2 N3 1.343(5) . ?
N2 C2 1.436(5) . ?
N3 C23 1.347(5) . ?
N4 N5 1.342(5) . ?
N4 C42 1.363(5) . ?
N5 N6 1.340(5) . ?
N5 C14 1.439(5) . ?
N6 C47 1.364(5) . ?
N7 C32 1.470(6) . ?
N7 C8 1.488(5) . ?
N7 C7 1.508(5) . ?
N8 C10 1.481(6) . ?
N8 C33 1.488(6) . ?
N8 C11 1.494(6) . ?
O1 C1 1.317(5) . ?
O2 C13 1.321(5) . ?
O3 C48 1.256(5) . ?
O4 C48 1.271(5) . ?
O5 C50 1.251(5) . ?
O6 C50 1.259(5) . ?
O7 H7A 0.84(6) . ?
O7 H7B 0.76(6) . ?
C1 C6 1.407(6) . ?
C1 C2 1.415(6) . ?
C2 C3 1.399(6) . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C24 1.542(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(6) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 C9 1.518(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.387(6) . ?
C12 C13 1.421(6) . ?
C13 C14 1.407(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.392(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(6) . ?
C16 C34 1.529(6) . ?
C17 H17 0.9500 . ?
C18 C23 1.405(6) . ?
C18 C19 1.411(6) . ?
C19 C20 1.372(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.417(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.529(6) . ?
C24 C26 1.540(7) . ?
C24 C27 1.558(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.547(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.530(7) . ?
C28 C31 1.533(7) . ?
C28 C29 1.546(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(7) . ?
C34 C35 1.536(7) . ?
C34 C37 1.551(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.538(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.427(10) . ?
C38 C40A 1.440(9) . ?
C38 C41 1.539(10) . ?
C38 C39A 1.580(9) . ?
C38 C41A 1.614(9) . ?
C38 C40 1.661(10) . ?
C42 C43 1.409(6) . ?
C42 C47 1.411(6) . ?
C43 C44 1.368(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.422(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.414(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.512(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.509(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
O8 C52 1.410(7) . ?
O8 H8 0.8400 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
