#------------------------------------------------------------------------------
#$Date: 2021-11-30 12:44:41 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565463.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_1565463
loop_
_publ_author_name
'Valderrama-García, Bianca X.'
'Rufino-Felipe, Ernesto'
'Valdés, Hugo'
'Hernandez-Ortega, Simón'
'Aguilar-Castillo, Bethsy Adriana'
'Morales-Morales, David'
_publ_section_title
;
 Novel and facile procedure for the synthesis of Ni(II) and Pd(II) PSCOP
 pincer complexes. Evaluation of their catalytic activity on C-S, C-Se and
 C-C cross coupling reactions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119283
_journal_paper_doi               10.1016/j.ica.2019.119283
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C22 H39 Cl Ni O P2 S'
_chemical_formula_sum            'C22 H39 Cl Ni O P2 S'
_chemical_formula_weight         507.69
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   73.218(6)
_cell_length_b                   7.9782(6)
_cell_length_c                   21.9591(17)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.31
_cell_volume                     12639.1(17)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 7.34A (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL V 6.12 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL V 6.12 (Sheldrick, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer 01-670'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       88
_diffrn_reflns_limit_h_min       -87
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36327
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.162
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.539(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1419
_refine_ls_number_reflns         20770
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+6.5714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                17642
_reflns_number_total             20770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119283.cif
_cod_data_source_block           123MMD10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     'c -2yc'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1565463
loop_
_symmetry_equiv_pos_as_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'
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 0.356455(12) 0.37852(11) 0.27738(4) 0.01871(19) Uani 1 1 d . . .
Cl1 Cl 0.37943(3) 0.2422(3) 0.33443(8) 0.0361(5) Uani 1 1 d . . .
S1 S 0.34629(3) 0.4329(3) 0.11938(8) 0.0397(5) Uani 1 1 d . . .
P1 P 0.34572(3) 0.4699(2) 0.35733(8) 0.0198(4) Uani 1 1 d . . .
P2 P 0.36335(3) 0.2949(2) 0.18816(7) 0.0191(4) Uani 1 1 d . . .
O1 O 0.32582(7) 0.5720(6) 0.3289(2) 0.0313(12) Uani 1 1 d . . .
C1 C 0.33615(9) 0.4995(8) 0.2326(3) 0.0204(15) Uani 1 1 d . . .
C2 C 0.32313(11) 0.5781(9) 0.2629(3) 0.0272(17) Uani 1 1 d . . .
C3 C 0.30774(11) 0.6661(10) 0.2363(4) 0.0334(19) Uani 1 1 d . . .
H3 H 0.2996 0.7162 0.2605 0.040 Uiso 1 1 calc R . .
C4 C 0.30458(11) 0.6784(10) 0.1728(4) 0.0346(19) Uani 1 1 d . . .
H4 H 0.2940 0.7376 0.1527 0.042 Uiso 1 1 calc R . .
C5 C 0.31613(10) 0.6087(9) 0.1388(3) 0.0288(17) Uani 1 1 d . . .
H5 H 0.3138 0.6204 0.0951 0.035 Uiso 1 1 calc R . .
C6 C 0.33194(10) 0.5167(8) 0.1683(3) 0.0218(15) Uani 1 1 d . . .
C7 C 0.35932(11) 0.6392(8) 0.4014(3) 0.0263(17) Uani 1 1 d . . .
C8 C 0.37797(11) 0.5785(11) 0.4346(4) 0.039(2) Uani 1 1 d . . .
H6 H 0.3840 0.5125 0.4060 0.058 Uiso 1 1 calc R . .
H7 H 0.3762 0.5085 0.4698 0.058 Uiso 1 1 calc R . .
H8 H 0.3858 0.6750 0.4493 0.058 Uiso 1 1 calc R . .
C9 C 0.36226(16) 0.7686(10) 0.3516(4) 0.055(3) Uani 1 1 d . . .
H9 H 0.3687 0.8670 0.3715 0.083 Uiso 1 1 calc R . .
H10 H 0.3502 0.8026 0.3282 0.083 Uiso 1 1 calc R . .
H11 H 0.3697 0.7181 0.3234 0.083 Uiso 1 1 calc R . .
C10 C 0.34849(13) 0.7266(11) 0.4478(4) 0.042(2) Uani 1 1 d . . .
H12 H 0.3549 0.8300 0.4631 0.063 Uiso 1 1 calc R . .
H13 H 0.3478 0.6512 0.4826 0.063 Uiso 1 1 calc R . .
H14 H 0.3359 0.7536 0.4268 0.063 Uiso 1 1 calc R . .
C11 C 0.33644(10) 0.3098(9) 0.4074(3) 0.0252(16) Uani 1 1 d . . .
C12 C 0.32875(12) 0.1700(10) 0.3621(4) 0.040(2) Uani 1 1 d . . .
H15 H 0.3389 0.1186 0.3449 0.060 Uiso 1 1 calc R . .
H16 H 0.3197 0.2174 0.3284 0.060 Uiso 1 1 calc R . .
H17 H 0.3227 0.0847 0.3839 0.060 Uiso 1 1 calc R . .
C13 C 0.32066(11) 0.3820(11) 0.4373(4) 0.043(2) Uani 1 1 d . . .
H18 H 0.3133 0.2900 0.4502 0.065 Uiso 1 1 calc R . .
H19 H 0.3127 0.4529 0.4074 0.065 Uiso 1 1 calc R . .
H20 H 0.3259 0.4492 0.4735 0.065 Uiso 1 1 calc R . .
C14 C 0.35141(12) 0.2361(10) 0.4569(3) 0.0338(18) Uani 1 1 d . . .
H21 H 0.3565 0.3246 0.4858 0.051 Uiso 1 1 calc R . .
H22 H 0.3613 0.1883 0.4374 0.051 Uiso 1 1 calc R . .
H23 H 0.3460 0.1480 0.4794 0.051 Uiso 1 1 calc R . .
C15 C 0.38654(9) 0.3497(9) 0.1695(3) 0.0230(16) Uani 1 1 d . . .
C16 C 0.39055(16) 0.5298(12) 0.1924(4) 0.063(3) Uani 1 1 d . . .
H24 H 0.3933 0.5306 0.2377 0.094 Uiso 1 1 calc R . .
H25 H 0.3797 0.6002 0.1783 0.094 Uiso 1 1 calc R . .
H26 H 0.4012 0.5736 0.1760 0.094 Uiso 1 1 calc R . .
C17 C 0.40163(12) 0.2363(15) 0.2030(4) 0.062(3) Uani 1 1 d . . .
H27 H 0.4137 0.2726 0.1942 0.093 Uiso 1 1 calc R . .
H28 H 0.3993 0.1206 0.1890 0.093 Uiso 1 1 calc R . .
H29 H 0.4017 0.2426 0.2477 0.093 Uiso 1 1 calc R . .
C18 C 0.38746(11) 0.3417(12) 0.1007(3) 0.039(2) Uani 1 1 d . . .
H30 H 0.3992 0.3903 0.0934 0.058 Uiso 1 1 calc R . .
H31 H 0.3771 0.4051 0.0774 0.058 Uiso 1 1 calc R . .
H32 H 0.3867 0.2246 0.0870 0.058 Uiso 1 1 calc R . .
C19 C 0.35635(10) 0.0704(9) 0.1703(3) 0.0277(17) Uani 1 1 d . . .
C20 C 0.33727(14) 0.0552(13) 0.1871(5) 0.068(3) Uani 1 1 d . . .
H33 H 0.3284 0.1198 0.1578 0.101 Uiso 1 1 calc R . .
H34 H 0.3375 0.0988 0.2290 0.101 Uiso 1 1 calc R . .
H35 H 0.3335 -0.0629 0.1856 0.101 Uiso 1 1 calc R . .
C21 C 0.35558(13) 0.0201(10) 0.1029(3) 0.038(2) Uani 1 1 d . . .
H36 H 0.3682 0.0163 0.0934 0.057 Uiso 1 1 calc R . .
H37 H 0.3482 0.1024 0.0760 0.057 Uiso 1 1 calc R . .
H38 H 0.3498 -0.0907 0.0958 0.057 Uiso 1 1 calc R . .
C22 C 0.36955(16) -0.0483(11) 0.2101(4) 0.058(3) Uani 1 1 d . . .
H39 H 0.3636 -0.1577 0.2118 0.087 Uiso 1 1 calc R . .
H40 H 0.3728 -0.0024 0.2519 0.087 Uiso 1 1 calc R . .
H41 H 0.3808 -0.0615 0.1921 0.087 Uiso 1 1 calc R . .
Ni2 Ni 0.455703(12) 0.86743(11) 0.50348(4) 0.0193(2) Uani 1 1 d . . .
Cl2 Cl 0.47653(2) 0.7220(2) 0.46397(8) 0.0278(4) Uani 1 1 d . . .
S2 S 0.45082(3) 0.9409(3) 0.65453(8) 0.0351(5) Uani 1 1 d . . .
P3 P 0.44244(3) 0.9551(2) 0.41318(8) 0.0226(4) Uani 1 1 d . . .
P4 P 0.46574(3) 0.7911(2) 0.60044(8) 0.0206(4) Uani 1 1 d . . .
O2 O 0.42285(7) 1.0517(6) 0.4247(2) 0.0265(11) Uani 1 1 d . . .
C101 C 0.43662(10) 0.9911(8) 0.5321(3) 0.0231(16) Uani 1 1 d . . .
C102 C 0.42260(10) 1.0666(9) 0.4877(4) 0.0283(17) Uani 1 1 d . . .
C103 C 0.40748(11) 1.1583(10) 0.5029(4) 0.038(2) Uani 1 1 d . . .
H103 H 0.3984 1.2053 0.4714 0.046 Uiso 1 1 calc R . .
C104 C 0.40625(11) 1.1773(10) 0.5629(4) 0.040(2) Uani 1 1 d . . .
H104 H 0.3961 1.2372 0.5740 0.048 Uiso 1 1 calc R . .
C105 C 0.41958(11) 1.1109(9) 0.6084(4) 0.0324(19) Uani 1 1 d . . .
H105 H 0.4186 1.1268 0.6507 0.039 Uiso 1 1 calc R . .
C106 C 0.43449(11) 1.0201(9) 0.5929(4) 0.0312(18) Uani 1 1 d . . .
C107 C 0.43199(11) 0.7969(9) 0.3547(3) 0.0284(17) Uani 1 1 d . . .
C108 C 0.44590(12) 0.7286(11) 0.3164(4) 0.039(2) Uani 1 1 d . . .
H106 H 0.4402 0.6365 0.2903 0.059 Uiso 1 1 calc R . .
H107 H 0.4569 0.6873 0.3441 0.059 Uiso 1 1 calc R . .
H108 H 0.4495 0.8181 0.2903 0.059 Uiso 1 1 calc R . .
C109 C 0.42563(12) 0.6531(10) 0.3939(4) 0.039(2) Uani 1 1 d . . .
H109 H 0.4180 0.6994 0.4224 0.058 Uiso 1 1 calc R . .
H110 H 0.4365 0.5976 0.4175 0.058 Uiso 1 1 calc R . .
H111 H 0.4184 0.5715 0.3664 0.058 Uiso 1 1 calc R . .
C110 C 0.41518(14) 0.8674(11) 0.3108(4) 0.054(3) Uani 1 1 d . . .
H112 H 0.4193 0.9568 0.2856 0.081 Uiso 1 1 calc R . .
H113 H 0.4062 0.9128 0.3350 0.081 Uiso 1 1 calc R . .
H114 H 0.4093 0.7777 0.2838 0.081 Uiso 1 1 calc R . .
C111 C 0.45454(12) 1.1299(9) 0.3799(3) 0.0326(19) Uani 1 1 d . . .
C112 C 0.44228(15) 1.2187(11) 0.3270(4) 0.051(3) Uani 1 1 d . . .
H115 H 0.4476 1.3282 0.3202 0.077 Uiso 1 1 calc R . .
H116 H 0.4299 1.2341 0.3373 0.077 Uiso 1 1 calc R . .
H117 H 0.4414 1.1510 0.2894 0.077 Uiso 1 1 calc R . .
C113 C 0.47291(12) 1.0688(11) 0.3612(4) 0.045(2) Uani 1 1 d . . .
H118 H 0.4701 0.9959 0.3249 0.068 Uiso 1 1 calc R . .
H119 H 0.4801 1.0062 0.3955 0.068 Uiso 1 1 calc R . .
H120 H 0.4801 1.1657 0.3513 0.068 Uiso 1 1 calc R . .
C114 C 0.45965(13) 1.2519(10) 0.4346(4) 0.043(2) Uani 1 1 d . . .
H121 H 0.4663 1.3483 0.4215 0.064 Uiso 1 1 calc R . .
H122 H 0.4676 1.1944 0.4688 0.064 Uiso 1 1 calc R . .
H123 H 0.4483 1.2906 0.4484 0.064 Uiso 1 1 calc R . .
C115 C 0.45846(11) 0.5704(9) 0.6157(3) 0.0283(17) Uani 1 1 d . . .
C116 C 0.43829(13) 0.5601(12) 0.5823(5) 0.061(3) Uani 1 1 d . . .
H124 H 0.4320 0.4666 0.5992 0.092 Uiso 1 1 calc R . .
H125 H 0.4381 0.5419 0.5380 0.092 Uiso 1 1 calc R . .
H126 H 0.4319 0.6650 0.5884 0.092 Uiso 1 1 calc R . .
C117 C 0.45946(14) 0.5287(11) 0.6839(4) 0.049(2) Uani 1 1 d . . .
H127 H 0.4527 0.6136 0.7033 0.074 Uiso 1 1 calc R . .
H128 H 0.4724 0.5273 0.7044 0.074 Uiso 1 1 calc R . .
H129 H 0.4539 0.4183 0.6879 0.074 Uiso 1 1 calc R . .
C118 C 0.46987(15) 0.4443(9) 0.5870(4) 0.050(3) Uani 1 1 d . . .
H130 H 0.4824 0.4398 0.6111 0.076 Uiso 1 1 calc R . .
H131 H 0.4705 0.4779 0.5445 0.076 Uiso 1 1 calc R . .
H132 H 0.4641 0.3335 0.5868 0.076 Uiso 1 1 calc R . .
C119 C 0.49009(10) 0.8423(9) 0.6365(3) 0.0288(17) Uani 1 1 d . . .
C120 C 0.49389(13) 1.0180(12) 0.6141(4) 0.049(2) Uani 1 1 d . . .
H133 H 0.5063 1.0540 0.6337 0.074 Uiso 1 1 calc R . .
H134 H 0.4846 1.0961 0.6250 0.074 Uiso 1 1 calc R . .
H135 H 0.4932 1.0166 0.5691 0.074 Uiso 1 1 calc R . .
C121 C 0.49347(11) 0.8413(12) 0.7076(4) 0.042(2) Uani 1 1 d . . .
H136 H 0.4941 0.7253 0.7225 0.063 Uiso 1 1 calc R . .
H137 H 0.4833 0.8996 0.7223 0.063 Uiso 1 1 calc R . .
H138 H 0.5052 0.8985 0.7233 0.063 Uiso 1 1 calc R . .
C122 C 0.50401(11) 0.7222(12) 0.6140(4) 0.046(2) Uani 1 1 d . . .
H139 H 0.5166 0.7648 0.6269 0.068 Uiso 1 1 calc R . .
H140 H 0.5013 0.7145 0.5688 0.068 Uiso 1 1 calc R . .
H141 H 0.5030 0.6108 0.6319 0.068 Uiso 1 1 calc R . .
Ni3 Ni 0.652306(12) 0.15091(10) 0.15657(4) 0.01877(19) Uani 1 1 d . A .
Cl3 Cl 0.62993(3) 0.3004(2) 0.18553(8) 0.0317(4) Uani 1 1 d . . .
P5 P 0.66221(2) 0.0559(2) 0.24908(7) 0.0172(4) Uani 1 1 d D . .
P6 P 0.64577(3) 0.2325(2) 0.05961(8) 0.0237(4) Uani 1 1 d D . .
O3 O 0.68171(9) -0.0485(8) 0.2408(3) 0.0410(7) Uani 0.839(6) 1 d PD A 1
S3 S 0.66276(4) 0.0877(4) 0.01183(10) 0.0410(7) Uani 0.839(6) 1 d PD A 1
O3B O 0.66133(13) 0.0970(11) 0.0425(9) 0.0410(7) Uani 0.161(6) 1 d PD A 2
S3B S 0.68628(12) -0.0790(11) 0.2518(4) 0.0410(7) Uani 0.161(6) 1 d PD A 2
C201 C 0.67226(8) 0.0199(6) 0.1343(3) 0.0204(15) Uani 1 1 d D . .
C202 C 0.68457(10) -0.0570(8) 0.1776(3) 0.038(2) Uani 1 1 d D A .
C203 C 0.70005(12) -0.1527(11) 0.1740(4) 0.043(2) Uani 1 1 d . . .
H203 H 0.7073 -0.2048 0.2088 0.051 Uiso 1 1 calc R A 2
C204 C 0.70368(13) -0.1643(11) 0.1172(4) 0.041(2) Uani 1 1 d . A .
H204 H 0.7143 -0.2258 0.1111 0.050 Uiso 1 1 calc R . .
C205 C 0.69272(13) -0.0910(12) 0.0657(4) 0.048(3) Uani 1 1 d . . .
H205 H 0.6958 -0.1032 0.0256 0.058 Uiso 1 1 calc R A .
C206 C 0.67651(9) 0.0046(8) 0.0753(3) 0.0313(18) Uani 1 1 d D A .
C207 C 0.64788(10) -0.1097(9) 0.2769(3) 0.0272(17) Uani 1 1 d . A .
C208 C 0.65757(11) -0.1954(10) 0.3353(3) 0.0332(19) Uani 1 1 d . . .
H206 H 0.6505 -0.2952 0.3433 0.050 Uiso 1 1 calc R A .
H207 H 0.6583 -0.1179 0.3703 0.050 Uiso 1 1 calc R . .
H208 H 0.6701 -0.2283 0.3301 0.050 Uiso 1 1 calc R . .
C209 C 0.64448(12) -0.2396(9) 0.2236(4) 0.0349(19) Uani 1 1 d . . .
H209 H 0.6564 -0.2811 0.2153 0.052 Uiso 1 1 calc R A .
H210 H 0.6377 -0.1863 0.1863 0.052 Uiso 1 1 calc R . .
H211 H 0.6372 -0.3335 0.2356 0.052 Uiso 1 1 calc R . .
C210 C 0.62889(11) -0.0402(10) 0.2863(4) 0.035(2) Uani 1 1 d . . .
H212 H 0.6204 -0.1335 0.2898 0.053 Uiso 1 1 calc R A .
H213 H 0.6237 0.0299 0.2508 0.053 Uiso 1 1 calc R . .
H214 H 0.6304 0.0273 0.3241 0.053 Uiso 1 1 calc R . .
C211 C 0.67134(10) 0.2156(9) 0.3087(3) 0.0251(16) Uani 1 1 d . A .
C212 C 0.68662(12) 0.1468(10) 0.3585(3) 0.0368(19) Uani 1 1 d . . .
H215 H 0.6910 0.2359 0.3881 0.055 Uiso 1 1 calc R A .
H216 H 0.6969 0.1064 0.3393 0.055 Uiso 1 1 calc R . .
H217 H 0.6817 0.0541 0.3801 0.055 Uiso 1 1 calc R . .
C213 C 0.65599(12) 0.2909(10) 0.3395(4) 0.039(2) Uani 1 1 d . . .
H218 H 0.6603 0.3963 0.3599 0.058 Uiso 1 1 calc R A .
H219 H 0.6528 0.2121 0.3702 0.058 Uiso 1 1 calc R . .
H220 H 0.6450 0.3128 0.3081 0.058 Uiso 1 1 calc R . .
C214 C 0.67977(11) 0.3523(9) 0.2742(4) 0.0330(18) Uani 1 1 d . . .
H221 H 0.6699 0.4101 0.2461 0.049 Uiso 1 1 calc R A .
H222 H 0.6885 0.3023 0.2503 0.049 Uiso 1 1 calc R . .
H223 H 0.6863 0.4329 0.3039 0.049 Uiso 1 1 calc R . .
C215 C 0.62269(12) 0.1790(11) 0.0151(4) 0.044(2) Uani 1 1 d D A .
C216 C 0.62163(14) 0.1710(15) -0.0548(4) 0.063(2) Uani 1 1 d . . .
H224 H 0.6298 0.0817 -0.0650 0.094 Uiso 1 1 calc R A .
H225 H 0.6256 0.2786 -0.0697 0.094 Uiso 1 1 calc R . .
H226 H 0.6088 0.1477 -0.0745 0.094 Uiso 1 1 calc R . .
C217 C 0.6095(2) 0.327(2) 0.0231(7) 0.063(2) Uani 0.623(17) 1 d PD A 1
H227 H 0.6148 0.4317 0.0109 0.094 Uiso 0.623(17) 1 calc PR A 1
H228 H 0.6079 0.3339 0.0664 0.094 Uiso 0.623(17) 1 calc PR A 1
H229 H 0.5974 0.3079 -0.0031 0.094 Uiso 0.623(17) 1 calc PR A 1
C218 C 0.6164(3) 0.017(2) 0.0424(8) 0.063(2) Uani 0.623(17) 1 d PD A 1
H230 H 0.6042 -0.0160 0.0197 0.094 Uiso 0.623(17) 1 calc PR A 1
H231 H 0.6156 0.0342 0.0860 0.094 Uiso 0.623(17) 1 calc PR A 1
H232 H 0.6254 -0.0726 0.0390 0.094 Uiso 0.623(17) 1 calc PR A 1
C227 C 0.6054(2) 0.231(4) 0.0419(11) 0.063(2) Uani 0.377(17) 1 d PD A 2
H233 H 0.6053 0.3525 0.0474 0.094 Uiso 0.377(17) 1 calc PR A 2
H234 H 0.6056 0.1757 0.0819 0.094 Uiso 0.377(17) 1 calc PR A 2
H235 H 0.5942 0.1965 0.0134 0.094 Uiso 0.377(17) 1 calc PR A 2
C228 C 0.6226(4) -0.0114(19) 0.0289(14) 0.063(2) Uani 0.377(17) 1 d PD A 2
H236 H 0.6104 -0.0582 0.0117 0.094 Uiso 0.377(17) 1 calc PR A 2
H237 H 0.6251 -0.0295 0.0737 0.094 Uiso 0.377(17) 1 calc PR A 2
H238 H 0.6321 -0.0671 0.0100 0.094 Uiso 0.377(17) 1 calc PR A 2
C219 C 0.6559(2) 0.4456(15) 0.0458(6) 0.040(3) Uani 0.593(17) 1 d PDU A 1
C220 C 0.6551(3) 0.500(4) -0.0202(6) 0.044(4) Uani 0.593(17) 1 d PDU A 1
H239 H 0.6608 0.6107 -0.0211 0.066 Uiso 0.593(17) 1 calc PR A 1
H240 H 0.6422 0.5046 -0.0409 0.066 Uiso 0.593(17) 1 calc PR A 1
H241 H 0.6619 0.4189 -0.0415 0.066 Uiso 0.593(17) 1 calc PR A 1
C221 C 0.6765(2) 0.438(2) 0.0777(7) 0.050(4) Uani 0.593(17) 1 d PDU A 1
H242 H 0.6833 0.3600 0.0552 0.075 Uiso 0.593(17) 1 calc PR A 1
H243 H 0.6772 0.3992 0.1204 0.075 Uiso 0.593(17) 1 calc PR A 1
H244 H 0.6820 0.5498 0.0777 0.075 Uiso 0.593(17) 1 calc PR A 1
C222 C 0.6460(3) 0.5752(19) 0.0812(8) 0.053(4) Uani 0.593(17) 1 d PDU A 1
H22A H 0.6506 0.6878 0.0745 0.080 Uiso 0.593(17) 1 calc PR A 1
H22B H 0.6485 0.5491 0.1254 0.080 Uiso 0.593(17) 1 calc PR A 1
H22C H 0.6326 0.5708 0.0660 0.080 Uiso 0.593(17) 1 calc PR A 1
C229 C 0.6489(3) 0.4656(14) 0.0479(8) 0.040(4) Uani 0.407(17) 1 d PDU A 2
C230 C 0.6522(5) 0.495(6) -0.0167(8) 0.046(5) Uani 0.407(17) 1 d PDU A 2
H245 H 0.6616 0.5822 -0.0165 0.069 Uiso 0.407(17) 1 calc PR A 2
H246 H 0.6406 0.5303 -0.0427 0.069 Uiso 0.407(17) 1 calc PR A 2
H247 H 0.6566 0.3906 -0.0332 0.069 Uiso 0.407(17) 1 calc PR A 2
C231 C 0.6667(3) 0.504(3) 0.0944(10) 0.051(4) Uani 0.407(17) 1 d PDU A 2
H248 H 0.6724 0.6070 0.0818 0.077 Uiso 0.407(17) 1 calc PR A 2
H249 H 0.6755 0.4109 0.0951 0.077 Uiso 0.407(17) 1 calc PR A 2
H250 H 0.6636 0.5197 0.1357 0.077 Uiso 0.407(17) 1 calc PR A 2
C232 C 0.6330(4) 0.578(3) 0.0630(11) 0.046(5) Uani 0.407(17) 1 d PDU A 2
H251 H 0.6383 0.6715 0.0892 0.069 Uiso 0.407(17) 1 calc PR A 2
H252 H 0.6249 0.5119 0.0847 0.069 Uiso 0.407(17) 1 calc PR A 2
H253 H 0.6259 0.6220 0.0245 0.069 Uiso 0.407(17) 1 calc PR A 2
Ni4 Ni 0.757174(13) 0.39071(11) 0.38710(4) 0.0226(2) Uani 1 1 d . B .
Cl4 Cl 0.77993(3) 0.2467(2) 0.35845(8) 0.0348(5) Uani 1 1 d . . .
P7 P 0.74820(3) 0.4894(2) 0.29480(8) 0.0225(4) Uani 1 1 d D . .
P8 P 0.76276(3) 0.3024(2) 0.48375(8) 0.0234(4) Uani 1 1 d D . .
O4 O 0.72902(8) 0.5973(8) 0.3011(3) 0.0439(7) Uani 0.891(5) 1 d PD B 1
S4 S 0.74528(3) 0.4405(4) 0.53117(10) 0.0439(7) Uani 0.891(5) 1 d PD B 1
O4B O 0.74712(13) 0.4377(12) 0.4970(11) 0.0439(7) Uani 0.109(5) 1 d PD B 2
S4B S 0.72394(14) 0.6306(13) 0.2862(5) 0.0439(7) Uani 0.109(5) 1 d PD B 2
C301 C 0.73711(9) 0.5204(7) 0.4081(3) 0.0264(16) Uani 1 1 d D . .
C302 C 0.72507(9) 0.6004(8) 0.3618(3) 0.0288(17) Uani 1 1 d D B .
C303 C 0.70950(12) 0.6947(11) 0.3680(4) 0.043(2) Uani 1 1 d . . .
H303 H 0.7023 0.7510 0.3341 0.052 Uiso 1 1 calc R B 2
C304 C 0.70528(11) 0.7009(10) 0.4272(4) 0.041(2) Uani 1 1 d . B .
H304 H 0.6947 0.7623 0.4343 0.049 Uiso 1 1 calc R . .
C305 C 0.71603(13) 0.6201(11) 0.4756(4) 0.042(2) Uani 1 1 d . . .
H305 H 0.7128 0.6247 0.5156 0.051 Uiso 1 1 calc R B .
C306 C 0.73190(9) 0.5300(8) 0.4661(3) 0.0309(18) Uani 1 1 d D B .
C307 C 0.73875(10) 0.3346(9) 0.2339(3) 0.0254(16) Uani 1 1 d . B .
C308 C 0.75403(11) 0.2559(9) 0.2022(3) 0.0310(18) Uani 1 1 d . . .
H306 H 0.7492 0.1550 0.1796 0.047 Uiso 1 1 calc R B .
H307 H 0.7647 0.2260 0.2336 0.047 Uiso 1 1 calc R . .
H308 H 0.7579 0.3369 0.1733 0.047 Uiso 1 1 calc R . .
C309 C 0.72330(11) 0.4045(10) 0.1857(4) 0.0351(19) Uani 1 1 d . . .
H309 H 0.7184 0.3155 0.1567 0.053 Uiso 1 1 calc R B .
H310 H 0.7281 0.4958 0.1632 0.053 Uiso 1 1 calc R . .
H311 H 0.7133 0.4473 0.2061 0.053 Uiso 1 1 calc R . .
C310 C 0.73086(11) 0.1924(10) 0.2696(4) 0.0350(19) Uani 1 1 d . . .
H312 H 0.7232 0.2408 0.2978 0.053 Uiso 1 1 calc R B .
H313 H 0.7411 0.1287 0.2935 0.053 Uiso 1 1 calc R . .
H314 H 0.7232 0.1176 0.2403 0.053 Uiso 1 1 calc R . .
C311 C 0.76353(11) 0.6548(9) 0.2689(3) 0.0273(17) Uani 1 1 d . B .
C312 C 0.75363(11) 0.7432(9) 0.2094(3) 0.0313(18) Uani 1 1 d . . .
H315 H 0.7407 0.7656 0.2130 0.047 Uiso 1 1 calc R B .
H316 H 0.7540 0.6707 0.1736 0.047 Uiso 1 1 calc R . .
H317 H 0.7599 0.8492 0.2039 0.047 Uiso 1 1 calc R . .
C313 C 0.78207(10) 0.5847(10) 0.2583(4) 0.0344(19) Uani 1 1 d . . .
H318 H 0.7891 0.6727 0.2413 0.052 Uiso 1 1 calc R B .
H319 H 0.7799 0.4910 0.2291 0.052 Uiso 1 1 calc R . .
H320 H 0.7891 0.5453 0.2976 0.052 Uiso 1 1 calc R . .
C314 C 0.76667(14) 0.7785(10) 0.3220(4) 0.043(2) Uani 1 1 d . . .
H321 H 0.7708 0.7183 0.3608 0.065 Uiso 1 1 calc R B .
H322 H 0.7551 0.8373 0.3243 0.065 Uiso 1 1 calc R . .
H323 H 0.7761 0.8599 0.3152 0.065 Uiso 1 1 calc R . .
C315 C 0.75513(11) 0.0820(11) 0.4939(3) 0.046(2) Uani 1 1 d D B .
C316 C 0.75447(14) 0.0299(11) 0.5596(3) 0.0426(16) Uani 1 1 d . . .
H324 H 0.7491 -0.0827 0.5598 0.064 Uiso 1 1 calc R B .
H325 H 0.7468 0.1093 0.5782 0.064 Uiso 1 1 calc R . .
H326 H 0.7671 0.0292 0.5836 0.064 Uiso 1 1 calc R . .
C317 C 0.7632(3) -0.0475(19) 0.4541(8) 0.0426(16) Uani 0.496(14) 1 d PD B 1
H327 H 0.7764 -0.0625 0.4698 0.064 Uiso 0.496(14) 1 calc PR B 1
H328 H 0.7615 -0.0080 0.4112 0.064 Uiso 0.496(14) 1 calc PR B 1
H329 H 0.7567 -0.1546 0.4557 0.064 Uiso 0.496(14) 1 calc PR B 1
C318 C 0.73425(17) 0.092(2) 0.4634(8) 0.0426(16) Uani 0.496(14) 1 d PD B 1
H330 H 0.7279 -0.0110 0.4721 0.064 Uiso 0.496(14) 1 calc PR B 1
H331 H 0.7333 0.1057 0.4186 0.064 Uiso 0.496(14) 1 calc PR B 1
H332 H 0.7284 0.1884 0.4803 0.064 Uiso 0.496(14) 1 calc PR B 1
C327 C 0.7713(2) -0.031(2) 0.4782(8) 0.0426(16) Uani 0.504(14) 1 d PD B 2
H333 H 0.7830 0.0031 0.5039 0.064 Uiso 0.504(14) 1 calc PR B 2
H334 H 0.7722 -0.0170 0.4345 0.064 Uiso 0.504(14) 1 calc PR B 2
H335 H 0.7687 -0.1483 0.4864 0.064 Uiso 0.504(14) 1 calc PR B 2
C328 C 0.7384(2) 0.035(2) 0.4442(7) 0.0426(16) Uani 0.504(14) 1 d PD B 2
H336 H 0.7353 -0.0836 0.4489 0.064 Uiso 0.504(14) 1 calc PR B 2
H337 H 0.7416 0.0527 0.4031 0.064 Uiso 0.504(14) 1 calc PR B 2
H338 H 0.7278 0.1046 0.4491 0.064 Uiso 0.504(14) 1 calc PR B 2
C319 C 0.78616(11) 0.3550(9) 0.5292(3) 0.0341(19) Uani 1 1 d D B .
C320 C 0.78618(12) 0.3454(13) 0.5985(4) 0.0470(17) Uani 1 1 d . . .
H339 H 0.7970 0.4047 0.6206 0.071 Uiso 1 1 calc R B .
H340 H 0.7866 0.2277 0.6115 0.071 Uiso 1 1 calc R . .
H341 H 0.7749 0.3975 0.6080 0.071 Uiso 1 1 calc R . .
C321 C 0.7926(3) 0.5210(18) 0.5068(8) 0.0470(17) Uani 0.556(18) 1 d PD B 1
H342 H 0.7823 0.6009 0.5012 0.071 Uiso 0.556(18) 1 calc PR B 1
H343 H 0.7969 0.5045 0.4673 0.071 Uiso 0.556(18) 1 calc PR B 1
H344 H 0.8028 0.5651 0.5374 0.071 Uiso 0.556(18) 1 calc PR B 1
C322 C 0.7992(2) 0.213(2) 0.5176(8) 0.0470(17) Uani 0.556(18) 1 d PD B 1
H345 H 0.8112 0.2279 0.5442 0.071 Uiso 0.556(18) 1 calc PR B 1
H346 H 0.8007 0.2141 0.4742 0.071 Uiso 0.556(18) 1 calc PR B 1
H347 H 0.7938 0.1051 0.5271 0.071 Uiso 0.556(18) 1 calc PR B 1
C331 C 0.7862(3) 0.5454(15) 0.5195(10) 0.0470(17) Uani 0.444(18) 1 d PD B 2
H348 H 0.7753 0.5948 0.5330 0.071 Uiso 0.444(18) 1 calc PR B 2
H349 H 0.7859 0.5697 0.4756 0.071 Uiso 0.444(18) 1 calc PR B 2
H350 H 0.7975 0.5933 0.5437 0.071 Uiso 0.444(18) 1 calc PR B 2
C332 C 0.8030(2) 0.292(3) 0.5038(9) 0.0470(17) Uani 0.444(18) 1 d PD B 2
H351 H 0.8142 0.3141 0.5340 0.071 Uiso 0.444(18) 1 calc PR B 2
H352 H 0.8038 0.3508 0.4651 0.071 Uiso 0.444(18) 1 calc PR B 2
H353 H 0.8018 0.1715 0.4960 0.071 Uiso 0.444(18) 1 calc PR B 2
Ni5 Ni 0.556288(13) 0.30513(11) 0.35948(4) 0.0222(2) Uani 1 1 d . C .
Cl5 Cl 0.58192(3) 0.1631(3) 0.39302(9) 0.0399(5) Uani 1 1 d . . .
P9 P 0.56540(2) 0.3821(2) 0.27426(8) 0.0206(4) Uani 1 1 d . . .
P10 P 0.54282(3) 0.2324(2) 0.43735(8) 0.0251(4) Uani 1 1 d . . .
C401 C 0.53452(10) 0.4335(9) 0.3299(3) 0.0297(17) Uani 1 1 d D . .
S5 S 0.51874(5) 0.3893(5) 0.43167(16) 0.0323(10) Uani 0.642(7) 1 d PDU C 1
O5 O 0.54886(18) 0.4895(18) 0.2369(6) 0.025(2) Uani 0.642(7) 1 d PDU C 1
C402 C 0.53405(17) 0.5117(18) 0.2713(5) 0.024(2) Uani 0.642(7) 1 d PDU C 1
C403 C 0.51929(15) 0.6143(13) 0.2422(5) 0.0260(19) Uani 0.642(7) 1 d PDU C 1
H403 H 0.5195 0.6643 0.2030 0.031 Uiso 0.642(7) 1 calc PR C 1
C404 C 0.50452(17) 0.6387(15) 0.2733(6) 0.032(2) Uani 0.642(7) 1 d PDU C 1
H404 H 0.4944 0.7077 0.2555 0.039 Uiso 0.642(7) 1 calc PR C 1
C405 C 0.50435(18) 0.5643(17) 0.3295(6) 0.030(2) Uani 0.642(7) 1 d PDU C 1
H405 H 0.4939 0.5793 0.3492 0.036 Uiso 0.642(7) 1 calc PR C 1
C406 C 0.51881(15) 0.4691(17) 0.3577(6) 0.025(2) Uani 0.642(7) 1 d PDU C 1
S5B S 0.54359(12) 0.5227(13) 0.2253(4) 0.0262(18) Uani 0.358(7) 1 d PDU C 2
O5B O 0.5240(3) 0.327(2) 0.4291(7) 0.035(3) Uani 0.358(7) 1 d PDU C 2
C432 C 0.5217(3) 0.424(3) 0.3725(9) 0.030(3) Uani 0.358(7) 1 d PDU C 2
C433 C 0.5041(2) 0.508(2) 0.3627(9) 0.030(3) Uani 0.358(7) 1 d PDU C 2
H442 H 0.4954 0.4948 0.3900 0.036 Uiso 0.358(7) 1 calc PR C 2
C434 C 0.5006(3) 0.610(3) 0.3108(9) 0.031(3) Uani 0.358(7) 1 d PDU C 2
H443 H 0.4900 0.6798 0.3051 0.037 Uiso 0.358(7) 1 calc PR C 2
C435 C 0.5121(3) 0.612(3) 0.2675(10) 0.030(2) Uani 0.358(7) 1 d PDU C 2
H444 H 0.5086 0.6750 0.2307 0.036 Uiso 0.358(7) 1 calc PR C 2
C436 C 0.5281(3) 0.526(3) 0.2758(8) 0.028(3) Uani 0.358(7) 1 d PDU C 2
C407 C 0.56710(11) 0.2078(9) 0.2176(3) 0.0281(17) Uani 1 1 d . C .
C408 C 0.56332(13) 0.2679(10) 0.1501(4) 0.041(2) Uani 1 1 d . . .
H406 H 0.5729 0.3479 0.1434 0.061 Uiso 1 1 calc R C .
H407 H 0.5512 0.3226 0.1415 0.061 Uiso 1 1 calc R . .
H408 H 0.5635 0.1717 0.1225 0.061 Uiso 1 1 calc R . .
C409 C 0.55176(11) 0.0840(9) 0.2273(4) 0.0351(19) Uani 1 1 d . . .
H409 H 0.5509 -0.0051 0.1963 0.053 Uiso 1 1 calc R C .
H410 H 0.5399 0.1435 0.2232 0.053 Uiso 1 1 calc R . .
H411 H 0.5547 0.0349 0.2688 0.053 Uiso 1 1 calc R . .
C410 C 0.58567(11) 0.1185(9) 0.2311(4) 0.0338(18) Uani 1 1 d . . .
H412 H 0.5880 0.0806 0.2742 0.051 Uiso 1 1 calc R C .
H413 H 0.5955 0.1957 0.2243 0.051 Uiso 1 1 calc R . .
H414 H 0.5855 0.0215 0.2037 0.051 Uiso 1 1 calc R . .
C411 C 0.58477(10) 0.5378(9) 0.2803(3) 0.0260(16) Uani 1 1 d . C .
C412 C 0.58762(11) 0.6052(9) 0.2181(4) 0.0349(19) Uani 1 1 d . . .
H415 H 0.5967 0.6968 0.2243 0.052 Uiso 1 1 calc R C .
H416 H 0.5758 0.6471 0.1954 0.052 Uiso 1 1 calc R . .
H417 H 0.5922 0.5153 0.1943 0.052 Uiso 1 1 calc R . .
C413 C 0.60292(11) 0.4652(10) 0.3153(3) 0.0329(18) Uani 1 1 d . . .
H418 H 0.6076 0.3799 0.2898 0.049 Uiso 1 1 calc R C .
H419 H 0.6007 0.4143 0.3540 0.049 Uiso 1 1 calc R . .
H420 H 0.6121 0.5551 0.3246 0.049 Uiso 1 1 calc R . .
C414 C 0.57863(11) 0.6807(9) 0.3206(4) 0.0339(18) Uani 1 1 d . . .
H421 H 0.5889 0.7599 0.3320 0.051 Uiso 1 1 calc R C .
H422 H 0.5752 0.6327 0.3582 0.051 Uiso 1 1 calc R . .
H423 H 0.5679 0.7395 0.2972 0.051 Uiso 1 1 calc R . .
C415 C 0.53353(13) 0.0105(11) 0.4293(4) 0.047(2) Uani 1 1 d . C .
C416 C 0.54874(17) -0.1138(13) 0.4319(6) 0.081(4) Uani 1 1 d . . .
H424 H 0.5565 -0.1105 0.4728 0.121 Uiso 1 1 calc R C .
H425 H 0.5563 -0.0866 0.4003 0.121 Uiso 1 1 calc R . .
H426 H 0.5435 -0.2262 0.4242 0.121 Uiso 1 1 calc R . .
C417 C 0.52136(15) 0.0132(14) 0.3631(4) 0.068(3) Uani 1 1 d . . .
H427 H 0.5288 0.0560 0.3332 0.103 Uiso 1 1 calc R C .
H428 H 0.5106 0.0861 0.3633 0.103 Uiso 1 1 calc R . .
H429 H 0.5171 -0.1007 0.3514 0.103 Uiso 1 1 calc R . .
C418 C 0.52130(14) -0.0292(11) 0.4770(4) 0.053(2) Uani 1 1 d . . .
H430 H 0.5156 -0.1396 0.4683 0.079 Uiso 1 1 calc R C .
H431 H 0.5116 0.0561 0.4751 0.079 Uiso 1 1 calc R . .
H432 H 0.5289 -0.0297 0.5184 0.079 Uiso 1 1 calc R . .
C419 C 0.55446(12) 0.2848(11) 0.5172(3) 0.039(2) Uani 1 1 d . C .
C420 C 0.56354(16) 0.4526(15) 0.5103(5) 0.077(4) Uani 1 1 d . . .
H433 H 0.5694 0.4933 0.5511 0.116 Uiso 1 1 calc R C .
H434 H 0.5541 0.5332 0.4916 0.116 Uiso 1 1 calc R . .
H435 H 0.5730 0.4399 0.4838 0.116 Uiso 1 1 calc R . .
C421 C 0.54087(14) 0.3060(12) 0.5628(4) 0.051(2) Uani 1 1 d . . .
H436 H 0.5478 0.3315 0.6040 0.077 Uiso 1 1 calc R C .
H437 H 0.5339 0.2020 0.5645 0.077 Uiso 1 1 calc R . .
H438 H 0.5323 0.3980 0.5490 0.077 Uiso 1 1 calc R . .
C422 C 0.56846(16) 0.1494(15) 0.5423(4) 0.073(4) Uani 1 1 d . . .
H439 H 0.5786 0.1485 0.5182 0.110 Uiso 1 1 calc R C .
H440 H 0.5623 0.0399 0.5391 0.110 Uiso 1 1 calc R . .
H441 H 0.5735 0.1730 0.5857 0.110 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C1 Ni1 P1 83.6(2) . .
C1 Ni1 Cl1 176.6(2) . .
P1 Ni1 Cl1 93.02(7) . .
C1 Ni1 P2 88.4(2) . .
P1 Ni1 P2 171.58(8) . .
Cl1 Ni1 P2 95.00(7) . .
C6 S1 P2 96.0(2) . .
O1 P1 C7 101.2(3) . .
O1 P1 C11 99.7(3) . .
C7 P1 C11 113.9(3) . .
O1 P1 Ni1 105.75(17) . .
C7 P1 Ni1 115.6(2) . .
C11 P1 Ni1 117.4(2) . .
C15 P2 C19 113.8(3) . .
C15 P2 S1 99.9(2) . .
C19 P2 S1 104.0(3) . .
C15 P2 Ni1 118.6(2) . .
C19 P2 Ni1 112.1(2) . .
S1 P2 Ni1 106.35(9) . .
C2 O1 P1 110.6(4) . .
C2 C1 C6 112.6(6) . .
C2 C1 Ni1 121.3(5) . .
C6 C1 Ni1 126.1(5) . .
C3 C2 C1 127.2(7) . .
C3 C2 O1 114.2(6) . .
C1 C2 O1 118.6(6) . .
C2 C3 C4 116.9(7) . .
C5 C4 C3 121.5(8) . .
C4 C5 C6 119.9(7) . .
C1 C6 C5 122.0(6) . .
C1 C6 S1 121.8(5) . .
C5 C6 S1 116.2(5) . .
C8 C7 C9 109.3(7) . .
C8 C7 C10 110.3(6) . .
C9 C7 C10 108.2(6) . .
C8 C7 P1 112.2(5) . .
C9 C7 P1 104.1(5) . .
C10 C7 P1 112.3(5) . .
C14 C11 C12 108.8(6) . .
C14 C11 C13 109.9(6) . .
C12 C11 C13 109.3(7) . .
C14 C11 P1 113.0(5) . .
C12 C11 P1 104.1(5) . .
C13 C11 P1 111.6(5) . .
C17 C15 C18 107.7(6) . .
C17 C15 C16 108.5(8) . .
C18 C15 C16 109.0(7) . .
C17 C15 P2 111.6(5) . .
C18 C15 P2 113.8(5) . .
C16 C15 P2 106.1(5) . .
C20 C19 C22 109.5(8) . .
C20 C19 C21 109.5(7) . .
C22 C19 C21 108.0(7) . .
C20 C19 P2 104.8(5) . .
C22 C19 P2 110.4(5) . .
C21 C19 P2 114.5(5) . .
C101 Ni2 P3 84.0(2) . .
C101 Ni2 Cl2 176.0(2) . .
P3 Ni2 Cl2 92.39(7) . .
C101 Ni2 P4 88.1(2) . .
P3 Ni2 P4 171.93(8) . .
Cl2 Ni2 P4 95.46(7) . .
C106 S2 P4 96.8(3) . .
O2 P3 C111 101.0(3) . .
O2 P3 C107 98.8(3) . .
C111 P3 C107 113.7(3) . .
O2 P3 Ni2 105.69(17) . .
C111 P3 Ni2 115.5(3) . .
C107 P3 Ni2 118.5(2) . .
C119 P4 C115 114.0(3) . .
C119 P4 S2 100.7(2) . .
C115 P4 S2 103.9(2) . .
C119 P4 Ni2 118.9(2) . .
C115 P4 Ni2 111.7(2) . .
S2 P4 Ni2 105.42(10) . .
C102 O2 P3 110.1(4) . .
C106 C101 C102 113.7(6) . .
C106 C101 Ni2 127.8(6) . .
C102 C101 Ni2 118.5(5) . .
O2 C102 C103 115.0(7) . .
O2 C102 C101 121.0(6) . .
C103 C102 C101 124.0(7) . .
C104 C103 C102 118.4(8) . .
C103 C104 C105 120.7(7) . .
C104 C105 C106 120.5(7) . .
C101 C106 C105 122.7(7) . .
C101 C106 S2 120.3(6) . .
C105 C106 S2 117.0(6) . .
C108 C107 C110 108.8(7) . .
C108 C107 C109 109.4(6) . .
C110 C107 C109 109.6(7) . .
C108 C107 P3 112.7(5) . .
C110 C107 P3 112.0(5) . .
C109 C107 P3 104.2(5) . .
C112 C111 C114 109.6(6) . .
C112 C111 C113 111.7(7) . .
C114 C111 C113 107.4(7) . .
C112 C111 P3 112.9(6) . .
C114 C111 P3 103.6(5) . .
C113 C111 P3 111.1(5) . .
C118 C115 C117 109.1(7) . .
C118 C115 C116 108.7(8) . .
C117 C115 C116 109.8(7) . .
C118 C115 P4 110.8(5) . .
C117 C115 P4 114.2(5) . .
C116 C115 P4 104.1(5) . .
C120 C119 C121 109.0(7) . .
C120 C119 C122 107.5(7) . .
C121 C119 C122 108.8(7) . .
C120 C119 P4 106.1(5) . .
C121 C119 P4 113.9(5) . .
C122 C119 P4 111.3(5) . .
C201 Ni3 P5 84.4(2) . .
C201 Ni3 P6 87.9(2) . .
P5 Ni3 P6 172.16(8) . .
C201 Ni3 Cl3 178.0(2) . .
P5 Ni3 Cl3 93.72(7) . .
P6 Ni3 Cl3 93.99(7) . .
O3 P5 C207 102.7(3) . .
O3 P5 C211 101.7(3) . .
C207 P5 C211 114.2(3) . .
C207 P5 S3B 98.5(3) . .
C211 P5 S3B 97.7(3) . .
O3 P5 Ni3 103.0(2) . .
C207 P5 Ni3 116.1(3) . .
C211 P5 Ni3 116.1(2) . .
S3B P5 Ni3 110.9(3) . .
O3B P6 C215 109.3(5) . .
O3B P6 C229 120.3(9) . .
C215 P6 C229 106.0(7) . .
O3B P6 C219 104.1(7) . .
C215 P6 C219 117.9(6) . .
C215 P6 S3 100.0(3) . .
C229 P6 S3 112.1(7) . .
C219 P6 S3 97.5(5) . .
O3B P6 Ni3 89.0(7) . .
C215 P6 Ni3 118.1(3) . .
C229 P6 Ni3 114.2(6) . .
C219 P6 Ni3 113.2(4) . .
S3 P6 Ni3 105.71(10) . .
C202 O3 P5 113.0(5) . .
C206 S3 P6 97.0(3) . .
C206 O3B P6 136.9(14) . .
C202 S3B P5 89.8(5) . .
P5 S3B C203 128.3(5) . .
C202 C201 C206 113.0(6) . .
C202 C201 Ni3 121.0(5) . .
C206 C201 Ni3 125.8(5) . .
C201 C202 C203 132.2(7) . .
C201 C202 O3 118.1(7) . .
C203 C202 O3 109.7(7) . .
C201 C202 S3B 133.5(7) . .
C203 C202 S3B 94.2(7) . .
C204 C203 C202 113.1(8) . .
C204 C203 S3B 160.2(8) . .
C202 C203 S3B 47.2(4) . .
C203 C204 C205 123.6(8) . .
C204 C205 C206 118.2(7) . .
C201 C206 O3B 98.4(10) . .
C201 C206 C205 119.9(6) . .
O3B C206 C205 141.6(9) . .
C201 C206 S3 122.2(6) . .
C205 C206 S3 117.9(6) . .
C208 C207 C210 110.5(6) . .
C208 C207 C209 109.2(6) . .
C210 C207 C209 108.0(7) . .
C208 C207 P5 113.0(5) . .
C210 C207 P5 111.2(5) . .
C209 C207 P5 104.8(5) . .
C214 C211 C212 107.8(6) . .
C214 C211 C213 109.3(6) . .
C212 C211 C213 109.1(6) . .
C214 C211 P5 105.6(5) . .
C212 C211 P5 112.9(5) . .
C213 C211 P5 112.1(5) . .
C216 C215 C218 113.0(10) . .
C216 C215 C227 119.4(12) . .
C216 C215 C228 98.9(13) . .
C227 C215 C228 98.9(17) . .
C216 C215 C217 102.6(9) . .
C218 C215 C217 111.3(11) . .
C228 C215 C217 134.3(14) . .
C216 C215 P6 115.2(6) . .
C218 C215 P6 107.3(8) . .
C227 C215 P6 118.3(11) . .
C228 C215 P6 99.1(12) . .
C217 C215 P6 107.2(7) . .
C220 C219 C222 110.4(11) . .
C220 C219 C221 108.7(12) . .
C222 C219 C221 107.6(12) . .
C220 C219 P6 117.3(14) . .
C222 C219 P6 106.7(10) . .
C221 C219 P6 105.6(9) . .
C230 C229 C231 109.8(15) . .
C230 C229 C232 111.1(13) . .
C231 C229 C232 108.9(14) . .
C230 C229 P6 109(2) . .
C231 C229 P6 102.4(12) . .
C232 C229 P6 115.3(14) . .
C301 Ni4 P7 84.6(2) . .
C301 Ni4 Cl4 177.3(2) . .
P7 Ni4 Cl4 92.63(7) . .
C301 Ni4 P8 88.0(2) . .
P7 Ni4 P8 172.40(8) . .
Cl4 Ni4 P8 94.76(7) . .
O4 P7 C307 100.7(3) . .
O4 P7 C311 102.5(3) . .
C307 P7 C311 114.5(3) . .
C307 P7 S4B 95.0(4) . .
C311 P7 S4B 97.9(4) . .
O4 P7 Ni4 103.6(2) . .
C307 P7 Ni4 116.5(2) . .
C311 P7 Ni4 115.8(2) . .
S4B P7 Ni4 113.5(3) . .
O4B P8 C315 111.5(6) . .
O4B P8 C319 111.2(5) . .
C315 P8 C319 114.2(3) . .
C315 P8 S4 102.4(3) . .
C319 P8 S4 101.4(2) . .
O4B P8 Ni4 86.5(8) . .
C315 P8 Ni4 113.9(2) . .
C319 P8 Ni4 116.3(2) . .
S4 P8 Ni4 106.34(10) . .
C302 O4 P7 113.4(5) . .
C306 S4 P8 96.5(3) . .
C306 O4B P8 141.2(16) . .
C302 S4B P7 86.3(5) . .
P7 S4B C303 123.4(5) . .
C302 C301 C306 114.0(6) . .
C302 C301 Ni4 119.4(5) . .
C306 C301 Ni4 126.2(5) . .
C301 C302 C303 127.4(6) . .
C301 C302 O4 118.6(6) . .
C303 C302 O4 113.9(6) . .
C301 C302 S4B 135.8(7) . .
C303 C302 S4B 96.7(6) . .
C304 C303 C302 115.4(8) . .
C304 C303 S4B 161.5(7) . .
C302 C303 S4B 46.2(4) . .
C305 C304 C303 121.3(8) . .
C304 C305 C306 120.3(7) . .
C301 C306 O4B 95.4(11) . .
C301 C306 C305 121.6(6) . .
O4B C306 C305 143.0(11) . .
C301 C306 S4 121.6(6) . .
C305 C306 S4 116.7(6) . .
C309 C307 C310 108.9(6) . .
C309 C307 C308 110.2(6) . .
C310 C307 C308 107.0(6) . .
C309 C307 P7 113.5(5) . .
C310 C307 P7 104.3(5) . .
C308 C307 P7 112.5(5) . .
C314 C311 C313 109.6(7) . .
C314 C311 C312 109.8(6) . .
C313 C311 C312 109.8(6) . .
C314 C311 P7 104.2(5) . .
C313 C311 P7 112.5(5) . .
C312 C311 P7 110.9(5) . .
C316 C315 C317 115.9(9) . .
C316 C315 C328 117.3(9) . .
C316 C315 C318 103.6(9) . .
C317 C315 C318 103.4(11) . .
C316 C315 C327 101.6(9) . .
C328 C315 C327 103.9(10) . .
C318 C315 C327 130.8(10) . .
C316 C315 P8 115.6(6) . .
C317 C315 P8 114.4(8) . .
C328 C315 P8 111.3(8) . .
C318 C315 P8 100.9(8) . .
C327 C315 P8 105.1(8) . .
C321 C319 C332 81.5(12) . .
C321 C319 C320 114.9(9) . .
C332 C319 C320 119.1(11) . .
C321 C319 C322 110.9(10) . .
C320 C319 C322 103.5(9) . .
C332 C319 C331 104.6(13) . .
C320 C319 C331 101.0(10) . .
C322 C319 C331 133.9(12) . .
C321 C319 P8 109.2(8) . .
C332 C319 P8 117.0(9) . .
C320 C319 P8 111.4(6) . .
C322 C319 P8 106.4(8) . .
C331 C319 P8 99.9(10) . .
C401 Ni5 P9 85.25(17) . .
C401 Ni5 P10 86.93(18) . .
P9 Ni5 P10 171.24(8) . .
C401 Ni5 Cl5 178.3(2) . .
P9 Ni5 Cl5 93.65(7) . .
P10 Ni5 Cl5 94.25(8) . .
O5 P9 C411 100.3(6) . .
O5 P9 C407 100.8(6) . .
C411 P9 C407 113.7(3) . .
C411 P9 S5B 100.5(4) . .
C407 P9 S5B 100.8(4) . .
O5 P9 Ni5 106.1(4) . .
C411 P9 Ni5 117.7(2) . .
C407 P9 Ni5 115.0(2) . .
S5B P9 Ni5 105.9(2) . .
O5B P10 C419 104.8(7) . .
O5B P10 C415 98.4(8) . .
C419 P10 C415 113.4(4) . .
C419 P10 S5 99.4(3) . .
C415 P10 S5 105.2(3) . .
O5B P10 Ni5 106.8(6) . .
C419 P10 Ni5 118.7(3) . .
C415 P10 Ni5 112.1(3) . .
S5 P10 Ni5 105.94(12) . .
C436 C401 C406 94.6(11) . .
C406 C401 C402 113.9(9) . .
C436 C401 C432 114.6(11) . .
C402 C401 C432 133.9(11) . .
C436 C401 Ni5 134.8(7) . .
C406 C401 Ni5 130.6(6) . .
C402 C401 Ni5 115.5(6) . .
C432 C401 Ni5 110.5(8) . .
C406 S5 P10 97.7(3) . .
C402 O5 P9 111.8(8) . .
C403 C402 C401 123.9(9) . .
C403 C402 O5 114.9(8) . .
C401 C402 O5 121.2(9) . .
C404 C403 C402 117.2(11) . .
C405 C404 C403 120.6(11) . .
C406 C405 C404 121.7(12) . .
C405 C406 C401 122.6(10) . .
C405 C406 S5 120.1(8) . .
C401 C406 S5 117.3(8) . .
C436 S5B P9 101.9(6) . .
C432 O5B P10 109.4(12) . .
C401 C432 C433 123.3(12) . .
C401 C432 O5B 126.3(13) . .
C433 C432 O5B 110.4(10) . .
C434 C433 C432 115.5(14) . .
C435 C434 C433 121.9(15) . .
C436 C435 C434 121.6(16) . .
C435 C436 C401 122.5(13) . .
C435 C436 S5B 125.3(11) . .
C401 C436 S5B 112.1(9) . .
C410 C407 C409 108.8(6) . .
C410 C407 C408 110.0(6) . .
C409 C407 C408 108.6(6) . .
C410 C407 P9 112.0(5) . .
C409 C407 P9 104.5(5) . .
C408 C407 P9 112.6(5) . .
C412 C411 C413 110.2(6) . .
C412 C411 C414 110.6(6) . .
C413 C411 C414 107.5(6) . .
C412 C411 P9 113.0(5) . .
C413 C411 P9 111.5(5) . .
C414 C411 P9 103.7(5) . .
C416 C415 C418 111.1(8) . .
C416 C415 C417 110.4(8) . .
C418 C415 C417 109.4(8) . .
C416 C415 P10 111.4(7) . .
C418 C415 P10 111.9(6) . .
C417 C415 P10 102.2(6) . .
C420 C419 C422 112.5(9) . .
C420 C419 C421 108.2(8) . .
C422 C419 C421 108.2(8) . .
C420 C419 P10 104.0(6) . .
C422 C419 P10 110.6(6) . .
C421 C419 P10 113.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.899(7) .
Ni1 P1 2.1686(18) .
Ni1 Cl1 2.205(2) .
Ni1 P2 2.2082(18) .
S1 C6 1.757(7) .
S1 P2 2.100(3) .
P1 O1 1.692(5) .
P1 C7 1.851(7) .
P1 C11 1.885(7) .
P2 C15 1.865(7) .
P2 C19 1.886(7) .
O1 C2 1.431(8) .
C1 C2 1.400(10) .
C1 C6 1.402(9) .
C2 C3 1.371(10) .
C3 C4 1.376(11) .
C4 C5 1.342(11) .
C5 C6 1.429(10) .
C7 C8 1.513(11) .
C7 C9 1.546(10) .
C7 C10 1.558(10) .
C11 C14 1.525(11) .
C11 C12 1.536(11) .
C11 C13 1.536(10) .
C15 C17 1.518(12) .
C15 C18 1.526(9) .
C15 C16 1.534(11) .
C19 C20 1.509(11) .
C19 C22 1.518(12) .
C19 C21 1.527(10) .
Ni2 C101 1.903(7) .
Ni2 P3 2.1695(19) .
Ni2 Cl2 2.2083(18) .
Ni2 P4 2.2159(19) .
S2 C106 1.763(8) .
S2 P4 2.116(3) .
P3 O2 1.685(5) .
P3 C111 1.867(8) .
P3 C107 1.868(7) .
P4 C119 1.869(8) .
P4 C115 1.886(7) .
O2 C102 1.392(9) .
C101 C106 1.390(10) .
C101 C102 1.424(10) .
C102 C103 1.413(11) .
C103 C104 1.346(12) .
C104 C105 1.378(12) .
C105 C106 1.400(10) .
C107 C108 1.528(10) .
C107 C110 1.535(11) .
C107 C109 1.552(11) .
C111 C112 1.517(11) .
C111 C114 1.542(10) .
C111 C113 1.550(12) .
C115 C118 1.512(11) .
C115 C117 1.524(11) .
C115 C116 1.535(12) .
C119 C120 1.527(11) .
C119 C121 1.538(10) .
C119 C122 1.541(11) .
Ni3 C201 1.926(7) .
Ni3 P5 2.1736(19) .
Ni3 P6 2.1996(19) .
Ni3 Cl3 2.2062(19) .
P5 O3 1.690(6) .
P5 C207 1.853(7) .
P5 C211 1.867(7) .
P5 S3B 2.057(9) .
P6 O3B 1.660(10) .
P6 C215 1.852(9) .
P6 C229 1.896(11) .
P6 C219 1.900(10) .
P6 S3 2.104(3) .
O3 C202 1.441(7) .
S3 C206 1.707(6) .
O3B C206 1.422(10) .
S3B C202 1.622(9) .
S3B C203 2.206(12) .
C201 C202 1.342(10) .
C201 C206 1.389(9) .
C202 C203 1.380(11) .
C203 C204 1.322(12) .
C204 C205 1.398(13) .
C205 C206 1.456(12) .
C207 C208 1.519(10) .
C207 C210 1.543(10) .
C207 C209 1.551(10) .
C211 C214 1.518(10) .
C211 C212 1.527(11) .
C211 C213 1.530(10) .
C215 C216 1.525(12) .
C215 C218 1.532(11) .
C215 C227 1.543(12) .
C215 C228 1.550(12) .
C215 C217 1.552(12) .
C219 C220 1.502(12) .
C219 C222 1.548(18) .
C219 C221 1.551(18) .
C229 C230 1.499(13) .
C229 C231 1.545(19) .
C229 C232 1.548(19) .
Ni4 C301 1.916(7) .
Ni4 P7 2.1690(19) .
Ni4 Cl4 2.2027(19) .
Ni4 P8 2.207(2) .
P7 O4 1.673(6) .
P7 C307 1.864(7) .
P7 C311 1.882(8) .
P7 S4B 2.085(9) .
P8 O4B 1.636(10) .
P8 C315 1.870(9) .
P8 C319 1.877(9) .
P8 S4 2.095(3) .
O4 C302 1.412(7) .
S4 C306 1.742(6) .
O4B C306 1.409(10) .
S4B C302 1.664(9) .
S4B C303 2.292(13) .
C301 C302 1.383(10) .
C301 C306 1.393(10) .
C302 C303 1.392(11) .
C303 C304 1.388(12) .
C304 C305 1.370(12) .
C305 C306 1.412(11) .
C307 C309 1.518(10) .
C307 C310 1.546(10) .
C307 C308 1.549(10) .
C311 C314 1.514(10) .
C311 C313 1.522(10) .
C311 C312 1.552(10) .
C315 C316 1.511(10) .
C315 C317 1.534(11) .
C315 C328 1.541(11) .
C315 C318 1.564(11) .
C315 C327 1.570(11) .
C319 C321 1.516(11) .
C319 C332 1.522(11) .
C319 C320 1.522(10) .
C319 C322 1.531(11) .
C319 C331 1.534(11) .
Ni5 C401 1.913(8) .
Ni5 P9 2.1795(19) .
Ni5 P10 2.1929(19) .
Ni5 Cl5 2.208(2) .
P9 O5 1.593(11) .
P9 C411 1.873(7) .
P9 C407 1.884(7) .
P9 S5B 2.093(8) .
P10 O5B 1.550(17) .
P10 C419 1.862(8) .
P10 C415 1.895(8) .
P10 S5 2.148(4) .
C401 C436 1.409(10) .
C401 C406 1.420(9) .
C401 C402 1.426(9) .
C401 C432 1.434(9) .
S5 C406 1.745(11) .
O5 C402 1.434(14) .
C402 C403 1.418(13) .
C403 C404 1.389(14) .
C404 C405 1.370(15) .
C405 C406 1.363(16) .
S5B C436 1.716(13) .
O5B C432 1.451(15) .
C432 C433 1.436(15) .
C433 C434 1.386(16) .
C434 C435 1.372(16) .
C435 C436 1.344(17) .
C407 C410 1.519(11) .
C407 C409 1.537(11) .
C407 C408 1.538(10) .
C411 C412 1.515(10) .
C411 C413 1.530(11) .
C411 C414 1.557(10) .
C415 C416 1.485(14) .
C415 C418 1.524(11) .
C415 C417 1.570(14) .
C419 C420 1.513(13) .
C419 C422 1.526(13) .
C419 C421 1.536(11) .
