#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:08:46 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557913.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_1557913
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            'C65 H80 Cl2 N10 Ni2 O6'
_chemical_formula_weight         1285.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-07-28 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.3638(19)
_cell_angle_beta                 99.7094(18)
_cell_angle_gamma                99.0951(19)
_cell_formula_units_Z            2
_cell_length_a                   13.8204(7)
_cell_length_b                   14.0460(8)
_cell_length_c                   17.8074(10)
_cell_measurement_reflns_used    4096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      1.0000
_cell_measurement_theta_min      0.9016
_cell_volume                     3311.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0880P)²+5.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                10109
_reflns_number_total             13644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0py00174k2.cif
_cod_data_source_block           t07
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557911--1557915.cif.

 Adding full bibliography for 1557911--1557915.cif.
;
_cod_database_code               1557913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.13114(3) 0.19724(3) 0.18509(2) 0.01421(12) Uani 1 1 d . . .
Ni2 Ni 0.16246(3) 0.39567(3) 0.28323(2) 0.01407(12) Uani 1 1 d . . .
O1 O 0.04175(16) 0.30135(16) 0.21169(13) 0.0153(5) Uani 1 1 d . . .
O2 O 0.24515(16) 0.30663(16) 0.23989(12) 0.0152(5) Uani 1 1 d . . .
O3 O 0.12363(17) 0.16234(17) 0.29331(13) 0.0185(5) Uani 1 1 d . . .
O4 O 0.15158(16) 0.31101(17) 0.36830(13) 0.0172(5) Uani 1 1 d . . .
O5 O 0.13996(17) 0.24736(18) 0.08161(13) 0.0216(5) Uani 1 1 d . . .
O6 O 0.1695(3) 0.1148(2) 0.01107(16) 0.0435(8) Uani 1 1 d . . .
N1 N 0.0542(2) 0.4622(2) 0.32432(16) 0.0174(6) Uani 1 1 d . . .
N2 N -0.02535(19) 0.4081(2) 0.34204(15) 0.0160(6) Uani 1 1 d . . .
N3 N -0.0728(2) 0.4562(2) 0.38932(17) 0.0222(6) Uani 1 1 d . . .
N4 N 0.18872(19) 0.4682(2) 0.18867(16) 0.0156(6) Uani 1 1 d . . .
N5 N 0.26248(19) 0.4610(2) 0.14868(16) 0.0159(6) Uani 1 1 d . . .
N6 N 0.2592(2) 0.5063(2) 0.08790(17) 0.0207(6) Uani 1 1 d . . .
N7 N 0.0149(2) 0.0891(2) 0.12984(16) 0.0180(6) Uani 1 1 d . . .
H7C H 0.0249 0.0718 0.0815 0.022 Uiso 1 1 d R . .
N8 N 0.2318(2) 0.10227(19) 0.17353(16) 0.0162(6) Uani 1 1 d . . .
H8C H 0.2324 0.0866 0.1228 0.019 Uiso 1 1 d R . .
N9 N 0.2792(2) 0.4903(2) 0.36325(16) 0.0183(6) Uani 1 1 d . . .
N10 N 0.5221(2) 0.6503(3) 0.53296(19) 0.0324(8) Uani 1 1 d . . .
C1 C -0.0369(2) 0.2651(2) 0.23911(18) 0.0141(6) Uani 1 1 d . . .
C2 C -0.0667(2) 0.3084(2) 0.30564(19) 0.0159(7) Uani 1 1 d . . .
C3 C -0.1448(2) 0.2610(2) 0.33552(19) 0.0173(7) Uani 1 1 d . . .
H3B H -0.1593 0.2913 0.3826 0.021 Uiso 1 1 calc R . .
C4 C -0.2009(2) 0.1720(2) 0.29840(19) 0.0172(7) Uani 1 1 d . . .
C5 C -0.1777(2) 0.1319(2) 0.22839(19) 0.0178(7) Uani 1 1 d . . .
H5A H -0.2181 0.0724 0.1997 0.021 Uiso 1 1 calc R . .
C6 C -0.0987(2) 0.1750(2) 0.19931(19) 0.0169(7) Uani 1 1 d . . .
C7 C -0.0789(2) 0.1287(3) 0.12270(19) 0.0198(7) Uani 1 1 d . . .
H7A H -0.1356 0.0749 0.0977 0.024 Uiso 1 1 calc R . .
H7B H -0.0756 0.1783 0.0885 0.024 Uiso 1 1 calc R . .
C8 C 0.0101(2) -0.0006(2) 0.1646(2) 0.0200(7) Uani 1 1 d . . .
H8A H -0.0520 -0.0470 0.1384 0.024 Uiso 1 1 calc R . .
H8B H 0.0062 0.0169 0.2197 0.024 Uiso 1 1 calc R . .
C9 C 0.0991(3) -0.0525(3) 0.1596(2) 0.0218(7) Uani 1 1 d . . .
C10 C 0.2012(3) 0.0094(2) 0.20128(19) 0.0195(7) Uani 1 1 d . . .
H10A H 0.2001 0.0253 0.2571 0.023 Uiso 1 1 calc R . .
H10B H 0.2529 -0.0312 0.1960 0.023 Uiso 1 1 calc R . .
C11 C 0.3360(2) 0.1492(2) 0.21337(19) 0.0174(7) Uani 1 1 d . . .
H11A H 0.3816 0.1034 0.2030 0.021 Uiso 1 1 calc R . .
H11B H 0.3390 0.1627 0.2699 0.021 Uiso 1 1 calc R . .
C12 C 0.3706(2) 0.2437(2) 0.18659(18) 0.0162(7) Uani 1 1 d . . .
C13 C 0.3149(2) 0.3182(2) 0.19823(17) 0.0142(6) Uani 1 1 d . . .
C14 C 0.3342(2) 0.3981(2) 0.16032(19) 0.0167(7) Uani 1 1 d . . .
C15 C 0.4162(2) 0.4112(3) 0.12457(19) 0.0190(7) Uani 1 1 d . . .
H15A H 0.4296 0.4677 0.1017 0.023 Uiso 1 1 calc R . .
C16 C 0.4790(2) 0.3431(3) 0.1217(2) 0.0200(7) Uani 1 1 d . . .
C17 C 0.4510(2) 0.2573(3) 0.14966(19) 0.0184(7) Uani 1 1 d . . .
H17A H 0.4883 0.2064 0.1432 0.022 Uiso 1 1 calc R . .
C18 C 0.0573(2) 0.5535(3) 0.3623(2) 0.0197(7) Uani 1 1 d . . .
C19 C 0.1204(3) 0.6427(3) 0.3624(2) 0.0246(8) Uani 1 1 d . . .
H19A H 0.1737 0.6457 0.3349 0.029 Uiso 1 1 calc R . .
C20 C 0.1010(3) 0.7245(3) 0.4041(2) 0.0317(9) Uani 1 1 d . . .
H20A H 0.1412 0.7863 0.4050 0.038 Uiso 1 1 calc R . .
C21 C 0.0220(3) 0.7197(3) 0.4463(3) 0.0390(10) Uani 1 1 d . . .
H21A H 0.0117 0.7786 0.4748 0.047 Uiso 1 1 calc R . .
C22 C -0.0387(3) 0.6346(3) 0.4474(2) 0.0338(9) Uani 1 1 d . . .
H22A H -0.0906 0.6324 0.4763 0.041 Uiso 1 1 calc R . .
C23 C -0.0211(3) 0.5492(3) 0.4033(2) 0.0232(8) Uani 1 1 d . . .
C24 C -0.2901(2) 0.1205(3) 0.3276(2) 0.0214(7) Uani 1 1 d . . .
C25 C -0.2992(3) 0.1740(3) 0.4067(2) 0.0287(8) Uani 1 1 d . . .
H25A H -0.3122 0.2397 0.4020 0.043 Uiso 1 1 calc R . .
H25B H -0.2367 0.1793 0.4438 0.043 Uiso 1 1 calc R . .
H25C H -0.3544 0.1371 0.4248 0.043 Uiso 1 1 calc R . .
C26 C -0.3851(3) 0.1261(3) 0.2702(2) 0.0298(9) Uani 1 1 d . . .
H26A H -0.3895 0.1949 0.2694 0.045 Uiso 1 1 calc R . .
H26B H -0.4440 0.0933 0.2866 0.045 Uiso 1 1 calc R . .
H26C H -0.3820 0.0937 0.2183 0.045 Uiso 1 1 calc R . .
C27 C -0.2925(3) 0.0092(3) 0.3267(2) 0.0264(8) Uani 1 1 d . . .
H27A H -0.3519 -0.0150 0.3475 0.032 Uiso 1 1 calc R . .
H27B H -0.3060 -0.0222 0.2716 0.032 Uiso 1 1 calc R . .
C28 C -0.2054(3) -0.0334(3) 0.3679(2) 0.0297(9) Uani 1 1 d . . .
C29 C -0.1206(4) -0.0354(4) 0.3226(3) 0.0505(13) Uani 1 1 d . . .
H29A H -0.0881 0.0319 0.3226 0.076 Uiso 1 1 calc R . .
H29B H -0.1480 -0.0688 0.2692 0.076 Uiso 1 1 calc R . .
H29C H -0.0716 -0.0704 0.3471 0.076 Uiso 1 1 calc R . .
C30 C -0.2494(4) -0.1405(3) 0.3706(3) 0.0460(11) Uani 1 1 d . . .
H30A H -0.1959 -0.1729 0.3918 0.069 Uiso 1 1 calc R . .
H30B H -0.2809 -0.1749 0.3181 0.069 Uiso 1 1 calc R . .
H30C H -0.2995 -0.1417 0.4035 0.069 Uiso 1 1 calc R . .
C31 C -0.1601(3) 0.0196(3) 0.4502(3) 0.0426(11) Uani 1 1 d . . .
H31A H -0.1296 0.0872 0.4492 0.064 Uiso 1 1 calc R . .
H31B H -0.1089 -0.0141 0.4735 0.064 Uiso 1 1 calc R . .
H31C H -0.2126 0.0199 0.4810 0.064 Uiso 1 1 calc R . .
C32 C 0.0814(3) -0.1390(3) 0.2022(2) 0.0303(9) Uani 1 1 d . . .
H32A H 0.0158 -0.1797 0.1793 0.045 Uiso 1 1 calc R . .
H32B H 0.0837 -0.1143 0.2570 0.045 Uiso 1 1 calc R . .
H32C H 0.1335 -0.1783 0.1976 0.045 Uiso 1 1 calc R . .
C33 C 0.1017(3) -0.0920(3) 0.0756(2) 0.0270(8) Uani 1 1 d . . .
H33A H 0.0377 -0.1346 0.0509 0.041 Uiso 1 1 calc R . .
H33B H 0.1556 -0.1295 0.0741 0.041 Uiso 1 1 calc R . .
H33C H 0.1135 -0.0372 0.0479 0.041 Uiso 1 1 calc R . .
C34 C 0.5699(3) 0.3611(3) 0.0830(2) 0.0253(8) Uani 1 1 d . . .
C35 C 0.6320(3) 0.2798(3) 0.0889(3) 0.0376(10) Uani 1 1 d . . .
H35A H 0.5916 0.2172 0.0605 0.056 Uiso 1 1 calc R . .
H35B H 0.6527 0.2749 0.1434 0.056 Uiso 1 1 calc R . .
H35C H 0.6914 0.2956 0.0664 0.056 Uiso 1 1 calc R . .
C36 C 0.5296(3) 0.3569(3) -0.0038(2) 0.0356(10) Uani 1 1 d . . .
H36A H 0.4893 0.2920 -0.0263 0.053 Uiso 1 1 calc R . .
H36B H 0.5857 0.3694 -0.0304 0.053 Uiso 1 1 calc R . .
H36C H 0.4881 0.4069 -0.0101 0.053 Uiso 1 1 calc R . .
C37 C 0.6334(3) 0.4652(3) 0.1140(2) 0.0270(8) Uani 1 1 d . . .
H37A H 0.6787 0.4774 0.0776 0.032 Uiso 1 1 calc R . .
H37B H 0.5867 0.5116 0.1090 0.032 Uiso 1 1 calc R . .
C38 C 0.6983(3) 0.4961(3) 0.1963(2) 0.0354(10) Uani 1 1 d . . .
C39 C 0.7276(4) 0.6076(4) 0.2101(3) 0.0586(14) Uani 1 1 d . . .
H39A H 0.6675 0.6365 0.2098 0.088 Uiso 1 1 calc R . .
H39B H 0.7612 0.6275 0.1690 0.088 Uiso 1 1 calc R . .
H39C H 0.7729 0.6305 0.2603 0.088 Uiso 1 1 calc R . .
C40 C 0.7961(3) 0.4548(5) 0.2011(3) 0.0590(15) Uani 1 1 d . . .
H40A H 0.8437 0.4889 0.2481 0.088 Uiso 1 1 calc R . .
H40B H 0.8250 0.4646 0.1556 0.088 Uiso 1 1 calc R . .
H40C H 0.7815 0.3846 0.2028 0.088 Uiso 1 1 calc R . .
C41 C 0.6448(4) 0.4656(4) 0.2592(3) 0.0525(14) Uani 1 1 d . . .
H41A H 0.5830 0.4920 0.2565 0.079 Uiso 1 1 calc R . .
H41B H 0.6881 0.4911 0.3100 0.079 Uiso 1 1 calc R . .
H41C H 0.6286 0.3939 0.2517 0.079 Uiso 1 1 calc R . .
C42 C 0.1319(2) 0.5221(2) 0.14912(19) 0.0166(7) Uani 1 1 d . . .
C43 C 0.0416(3) 0.5509(3) 0.1599(2) 0.0215(7) Uani 1 1 d . . .
H43A H 0.0107 0.5350 0.2014 0.026 Uiso 1 1 calc R . .
C44 C 0.0004(3) 0.6027(3) 0.1078(2) 0.0236(8) Uani 1 1 d . . .
H44A H -0.0607 0.6231 0.1136 0.028 Uiso 1 1 calc R . .
C45 C 0.0449(3) 0.6274(3) 0.0453(2) 0.0245(8) Uani 1 1 d . . .
H45A H 0.0131 0.6634 0.0105 0.029 Uiso 1 1 calc R . .
C46 C 0.1330(3) 0.6002(3) 0.0345(2) 0.0236(8) Uani 1 1 d . . .
H46A H 0.1636 0.6171 -0.0069 0.028 Uiso 1 1 calc R . .
C47 C 0.1764(2) 0.5459(2) 0.0875(2) 0.0190(7) Uani 1 1 d . . .
C48 C 0.1370(2) 0.2186(2) 0.35709(18) 0.0157(7) Uani 1 1 d . . .
C49 C 0.1334(3) 0.1694(3) 0.4265(2) 0.0269(8) Uani 1 1 d . . .
H49A H 0.1764 0.1202 0.4258 0.040 Uiso 1 1 calc R . .
H49B H 0.0646 0.1374 0.4250 0.040 Uiso 1 1 calc R . .
H49C H 0.1570 0.2184 0.4739 0.040 Uiso 1 1 calc R . .
C50 C 0.1681(3) 0.2039(3) 0.0249(2) 0.0229(8) Uani 1 1 d . . .
C51 C 0.2043(3) 0.2664(3) -0.0317(2) 0.0315(9) Uani 1 1 d . . .
H51A H 0.1683 0.2376 -0.0844 0.047 Uiso 1 1 calc R . .
H51B H 0.2761 0.2687 -0.0289 0.047 Uiso 1 1 calc R . .
H51C H 0.1919 0.3329 -0.0182 0.047 Uiso 1 1 calc R . .
C52 C 0.3644(3) 0.5340(3) 0.3460(2) 0.0234(8) Uani 1 1 d . . .
H52A H 0.3691 0.5272 0.2929 0.028 Uiso 1 1 calc R . .
C53 C 0.4451(3) 0.5875(3) 0.3992(2) 0.0271(8) Uani 1 1 d . . .
H53A H 0.5029 0.6157 0.3824 0.032 Uiso 1 1 calc R . .
C54 C 0.4427(3) 0.6007(3) 0.4785(2) 0.0229(7) Uani 1 1 d . . .
C55 C 0.3525(3) 0.5583(3) 0.4971(2) 0.0242(8) Uani 1 1 d . . .
H55A H 0.3444 0.5664 0.5494 0.029 Uiso 1 1 calc R . .
C56 C 0.2762(3) 0.5054(3) 0.4394(2) 0.0226(7) Uani 1 1 d . . .
H56A H 0.2167 0.4772 0.4542 0.027 Uiso 1 1 calc R . .
C57 C 0.6116(3) 0.6973(4) 0.5102(3) 0.0472(12) Uani 1 1 d . . .
H57A H 0.6364 0.6487 0.4769 0.071 Uiso 1 1 calc R . .
H57B H 0.6630 0.7255 0.5565 0.071 Uiso 1 1 calc R . .
H57C H 0.5955 0.7494 0.4818 0.071 Uiso 1 1 calc R . .
C58 C 0.5203(3) 0.6644(3) 0.6144(2) 0.0357(10) Uani 1 1 d . . .
H58A H 0.4864 0.6038 0.6271 0.054 Uiso 1 1 calc R . .
H58B H 0.4843 0.7174 0.6273 0.054 Uiso 1 1 calc R . .
H58C H 0.5889 0.6816 0.6442 0.054 Uiso 1 1 calc R . .
C1S C -0.3554(13) -0.0745(9) 0.0318(13) 0.300(14) Uani 1 1 d . . .
H1SA H -0.3823 -0.1375 -0.0040 0.359 Uiso 1 1 calc R . .
H1SB H -0.2828 -0.0713 0.0491 0.359 Uiso 1 1 calc R . .
Cl1S Cl -0.4004(5) -0.0740(5) 0.0961(4) 0.376(6) Uani 1 1 d . . .
Cl2S Cl -0.3737(5) 0.0290(3) -0.0230(6) 0.409(6) Uani 1 1 d . . .
C2S C 0.3989(7) 0.0402(7) 0.4276(5) 0.109(3) Uani 1 1 d . . .
C3S C 0.3535(7) -0.0684(8) 0.3941(5) 0.115(3) Uani 1 1 d . . .
C4S C 0.4021(6) -0.1087(6) 0.3296(5) 0.091(2) Uani 1 1 d . . .
C5S C 0.3570(7) -0.2114(6) 0.2933(8) 0.131(4) Uani 1 1 d . . .
C6S C 0.3811(11) -0.2354(14) 0.1919(15) 0.317(16) Uani 1 1 d . . .
C7S C 0.4671(17) -0.2668(13) 0.2234(9) 0.222(8) 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'
Cl Cl 0.1484 0.1585 '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
O2 Ni1 N7 178.95(10) . . ?
O2 Ni1 O3 86.50(9) . . ?
N7 Ni1 O3 93.73(10) . . ?
O2 Ni1 O5 89.29(9) . . ?
N7 Ni1 O5 90.40(10) . . ?
O3 Ni1 O5 174.07(9) . . ?
O2 Ni1 N8 90.04(10) . . ?
N7 Ni1 N8 90.99(11) . . ?
O3 Ni1 N8 88.65(10) . . ?
O5 Ni1 N8 95.53(10) . . ?
O2 Ni1 O1 83.77(9) . . ?
N7 Ni1 O1 95.23(10) . . ?
O3 Ni1 O1 86.25(9) . . ?
O5 Ni1 O1 89.15(9) . . ?
N8 Ni1 O1 172.20(10) . . ?
O2 Ni1 Ni2 41.16(6) . . ?
N7 Ni1 Ni2 137.91(8) . . ?
O3 Ni1 Ni2 78.19(6) . . ?
O5 Ni1 Ni2 95.90(7) . . ?
N8 Ni1 Ni2 129.43(7) . . ?
O1 Ni1 Ni2 43.55(6) . . ?
O2 Ni2 O1 85.93(9) . . ?
O2 Ni2 N1 168.09(10) . . ?
O1 Ni2 N1 83.82(10) . . ?
O2 Ni2 O4 87.74(9) . . ?
O1 Ni2 O4 89.77(9) . . ?
N1 Ni2 O4 86.18(10) . . ?
O2 Ni2 N9 96.86(10) . . ?
O1 Ni2 N9 175.43(10) . . ?
N1 Ni2 N9 93.00(11) . . ?
O4 Ni2 N9 86.72(10) . . ?
O2 Ni2 N4 83.15(10) . . ?
O1 Ni2 N4 89.97(9) . . ?
N1 Ni2 N4 102.85(11) . . ?
O4 Ni2 N4 170.88(10) . . ?
N9 Ni2 N4 93.96(11) . . ?
O2 Ni2 Ni1 42.06(6) . . ?
O1 Ni2 Ni1 44.84(6) . . ?
N1 Ni2 Ni1 126.62(8) . . ?
O4 Ni2 Ni1 81.05(6) . . ?
N9 Ni2 Ni1 137.12(8) . . ?
N4 Ni2 Ni1 92.37(7) . . ?
C1 O1 Ni2 121.01(19) . . ?
C1 O1 Ni1 113.15(19) . . ?
Ni2 O1 Ni1 91.61(8) . . ?
C13 O2 Ni2 133.1(2) . . ?
C13 O2 Ni1 110.96(19) . . ?
Ni2 O2 Ni1 96.79(9) . . ?
C48 O3 Ni1 128.9(2) . . ?
C48 O4 Ni2 125.1(2) . . ?
C50 O5 Ni1 125.9(2) . . ?
N2 N1 C18 104.1(3) . . ?
N2 N1 Ni2 120.3(2) . . ?
C18 N1 Ni2 131.9(2) . . ?
N3 N2 N1 115.4(3) . . ?
N3 N2 C2 120.2(3) . . ?
N1 N2 C2 124.0(3) . . ?
N2 N3 C23 103.7(3) . . ?
N5 N4 C42 103.1(3) . . ?
N5 N4 Ni2 126.6(2) . . ?
C42 N4 Ni2 129.9(2) . . ?
N6 N5 N4 116.1(3) . . ?
N6 N5 C14 118.5(3) . . ?
N4 N5 C14 124.8(3) . . ?
N5 N6 C47 103.3(3) . . ?
C8 N7 C7 113.8(3) . . ?
C8 N7 Ni1 113.3(2) . . ?
C7 N7 Ni1 109.3(2) . . ?
C10 N8 C11 110.0(2) . . ?
C10 N8 Ni1 112.2(2) . . ?
C11 N8 Ni1 112.2(2) . . ?
C52 N9 C56 114.6(3) . . ?
C52 N9 Ni2 124.7(2) . . ?
C56 N9 Ni2 120.5(2) . . ?
C54 N10 C58 122.5(3) . . ?
C54 N10 C57 120.3(3) . . ?
C58 N10 C57 117.1(3) . . ?
O1 C1 C2 125.6(3) . . ?
O1 C1 C6 119.2(3) . . ?
C2 C1 C6 115.3(3) . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 N2 116.0(3) . . ?
C1 C2 N2 121.4(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C24 122.8(3) . . ?
C5 C4 C24 120.3(3) . . ?
C6 C5 C4 122.8(3) . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 C7 120.1(3) . . ?
C1 C6 C7 119.0(3) . . ?
N7 C7 C6 113.5(3) . . ?
N7 C8 C9 114.5(3) . . ?
C33 C9 C32 108.8(3) . . ?
C33 C9 C8 111.0(3) . . ?
C32 C9 C8 105.5(3) . . ?
C33 C9 C10 110.5(3) . . ?
C32 C9 C10 105.9(3) . . ?
C8 C9 C10 114.7(3) . . ?
N8 C10 C9 115.9(3) . . ?
N8 C11 C12 111.9(3) . . ?
C17 C12 C13 120.3(3) . . ?
C17 C12 C11 122.8(3) . . ?
C13 C12 C11 116.9(3) . . ?
O2 C13 C12 118.7(3) . . ?
O2 C13 C14 124.3(3) . . ?
C12 C13 C14 116.9(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 N5 118.0(3) . . ?
C13 C14 N5 120.5(3) . . ?
C16 C15 C14 121.2(3) . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 C34 119.7(3) . . ?
C17 C16 C34 123.0(3) . . ?
C12 C17 C16 122.2(3) . . ?
N1 C18 C23 107.8(3) . . ?
N1 C18 C19 130.6(3) . . ?
C23 C18 C19 121.6(3) . . ?
C20 C19 C18 116.5(3) . . ?
C19 C20 C21 121.7(4) . . ?
C22 C21 C20 122.6(4) . . ?
C21 C22 C23 116.6(4) . . ?
N3 C23 C18 109.0(3) . . ?
N3 C23 C22 129.9(3) . . ?
C18 C23 C22 121.0(3) . . ?
C25 C24 C4 111.7(3) . . ?
C25 C24 C26 106.5(3) . . ?
C4 C24 C26 106.9(3) . . ?
C25 C24 C27 111.9(3) . . ?
C4 C24 C27 114.0(3) . . ?
C26 C24 C27 105.2(3) . . ?
C28 C27 C24 124.1(3) . . ?
C31 C28 C29 107.9(4) . . ?
C31 C28 C30 108.7(3) . . ?
C29 C28 C30 107.3(4) . . ?
C31 C28 C27 114.3(3) . . ?
C29 C28 C27 112.3(3) . . ?
C30 C28 C27 106.1(3) . . ?
C16 C34 C35 111.7(3) . . ?
C16 C34 C36 107.1(3) . . ?
C35 C34 C36 106.9(3) . . ?
C16 C34 C37 111.6(3) . . ?
C35 C34 C37 112.7(3) . . ?
C36 C34 C37 106.4(3) . . ?
C38 C37 C34 123.3(3) . . ?
C41 C38 C39 109.4(4) . . ?
C41 C38 C37 113.5(3) . . ?
C39 C38 C37 106.4(4) . . ?
C41 C38 C40 109.3(4) . . ?
C39 C38 C40 107.2(4) . . ?
C37 C38 C40 110.8(4) . . ?
N4 C42 C47 108.2(3) . . ?
N4 C42 C43 130.9(3) . . ?
C47 C42 C43 120.9(3) . . ?
C44 C43 C42 116.8(3) . . ?
C43 C44 C45 122.8(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 117.0(3) . . ?
N6 C47 C42 109.3(3) . . ?
N6 C47 C46 129.1(3) . . ?
C42 C47 C46 121.5(3) . . ?
O3 C48 O4 126.6(3) . . ?
O3 C48 C49 115.7(3) . . ?
O4 C48 C49 117.7(3) . . ?
O6 C50 O5 125.8(3) . . ?
O6 C50 C51 117.4(3) . . ?
O5 C50 C51 116.8(3) . . ?
N9 C52 C53 124.9(3) . . ?
C52 C53 C54 120.4(3) . . ?
N10 C54 C53 122.1(3) . . ?
N10 C54 C55 122.7(3) . . ?
C53 C54 C55 115.2(3) . . ?
C56 C55 C54 119.9(3) . . ?
N9 C56 C55 125.0(3) . . ?
Cl1S C1S Cl2S 114.8(9) . . ?
C4S C3S C2S 112.0(7) . . ?
C5S C4S C3S 113.5(7) . . ?
C4S C5S C6S 109.3(8) . . ?
C7S C6S C5S 86.9(18) . . ?
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 O2 2.019(2) . ?
Ni1 N7 2.029(3) . ?
Ni1 O3 2.072(2) . ?
Ni1 O5 2.081(2) . ?
Ni1 N8 2.089(3) . ?
Ni1 O1 2.111(2) . ?
Ni1 Ni2 2.9926(6) . ?
Ni2 O2 1.983(2) . ?
Ni2 O1 2.063(2) . ?
Ni2 N1 2.064(3) . ?
Ni2 O4 2.068(2) . ?
Ni2 N9 2.096(3) . ?
Ni2 N4 2.143(3) . ?
O1 C1 1.325(4) . ?
O2 C13 1.317(4) . ?
O3 C48 1.253(4) . ?
O4 C48 1.262(4) . ?
O5 C50 1.254(4) . ?
O6 C50 1.244(5) . ?
N1 N2 1.345(4) . ?
N1 C18 1.350(4) . ?
N2 N3 1.325(4) . ?
N2 C2 1.437(4) . ?
N3 C23 1.352(5) . ?
N4 N5 1.347(4) . ?
N4 C42 1.356(4) . ?
N5 N6 1.331(4) . ?
N5 C14 1.438(4) . ?
N6 C47 1.348(4) . ?
N7 C8 1.479(4) . ?
N7 C7 1.483(4) . ?
N8 C10 1.486(4) . ?
N8 C11 1.493(4) . ?
N9 C52 1.345(4) . ?
N9 C56 1.351(4) . ?
N10 C54 1.353(5) . ?
N10 C58 1.440(5) . ?
N10 C57 1.456(5) . ?
C1 C2 1.407(4) . ?
C1 C6 1.424(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.372(5) . ?
C4 C5 1.401(5) . ?
C4 C24 1.535(4) . ?
C5 C6 1.379(5) . ?
C6 C7 1.511(5) . ?
C8 C9 1.534(5) . ?
C9 C33 1.526(5) . ?
C9 C32 1.532(5) . ?
C9 C10 1.540(5) . ?
C11 C12 1.509(4) . ?
C12 C17 1.386(4) . ?
C12 C13 1.404(5) . ?
C13 C14 1.405(5) . ?
C14 C15 1.391(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.395(5) . ?
C16 C34 1.536(4) . ?
C18 C23 1.403(5) . ?
C18 C19 1.408(5) . ?
C19 C20 1.364(5) . ?
C20 C21 1.424(6) . ?
C21 C22 1.353(6) . ?
C22 C23 1.414(5) . ?
C24 C25 1.531(5) . ?
C24 C26 1.541(5) . ?
C24 C27 1.556(5) . ?
C27 C28 1.550(5) . ?
C28 C31 1.523(6) . ?
C28 C29 1.531(6) . ?
C28 C30 1.542(6) . ?
C34 C35 1.538(5) . ?
C34 C36 1.542(5) . ?
C34 C37 1.552(5) . ?
C37 C38 1.545(6) . ?
C38 C41 1.519(6) . ?
C38 C39 1.527(7) . ?
C38 C40 1.548(6) . ?
C42 C47 1.401(5) . ?
C42 C43 1.407(5) . ?
C43 C44 1.366(5) . ?
C44 C45 1.418(5) . ?
C45 C46 1.368(5) . ?
C46 C47 1.413(5) . ?
C48 C49 1.506(5) . ?
C50 C51 1.524(5) . ?
C52 C53 1.370(5) . ?
C53 C54 1.404(5) . ?
C54 C55 1.408(5) . ?
C55 C56 1.373(5) . ?
C1S Cl1S 1.392(14) . ?
C1S Cl2S 1.891(19) . ?
C2S C3S 1.544(13) . ?
C3S C4S 1.511(11) . ?
C4S C5S 1.483(12) . ?
C5S C6S 1.88(3) . ?
C6S C7S 1.39(2) . ?
