#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:32:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348727.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_4348727
loop_
_publ_author_name
'Wu, Bing'
'Wilding, Matthew J. T.'
'Kuppuswamy, Subramaniam'
'Bezpalko, Mark W.'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Exploring Trends in Metal-Metal Bonding, Spectroscopic Properties, and
 Conformational Flexibility in a Series of Heterobimetallic Ti/M and V/M
 Complexes (M = Fe, Co, Ni, and Cu).
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12137
_journal_page_last               12148
_journal_paper_doi               10.1021/acs.inorgchem.6b01543
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C43 H71.50 Cl1 N3 Ni1 O0.25 P3 Ti1'
_chemical_formula_sum            'C43 H71.5 Cl N3 Ni O0.25 P3 Ti'
_chemical_formula_weight         869.54
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-09-11
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_cell_angle_alpha                91.954(3)
_cell_angle_beta                 101.682(3)
_cell_angle_gamma                119.250(3)
_cell_formula_units_Z            4
_cell_length_a                   16.8903(11)
_cell_length_b                   16.9247(10)
_cell_length_c                   19.5421(12)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4714.9(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27445
_diffrn_reflns_theta_full        26.775
_diffrn_reflns_theta_max         30.085
_diffrn_reflns_theta_min         1.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         27445
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0069446
_refine_ls_shift/su_mean         0.0001711
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +25.69P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1769
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1769
_reflns_limit_h_max              23
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                20930
_reflns_number_total             27445
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.21
_oxford_diffrn_Wilson_scale      157.96
_oxford_refine_ls_r_factor_ref   0.0730
_oxford_refine_ls_scale          0.09276(2)
_oxford_reflns_number_all        27445
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'bw_261_0m in P-1'
_cod_data_source_file            ic6b01543_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C43 H71.50 Cl1 N3 Ni1 O0.25 P3 Ti1'
_cod_database_code               4348727
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84283(3) 0.69424(3) 0.35845(2) 0.0141 1.0000 Uani . . . .
Ni101 Ni 0.82365(3) 0.13231(3) 0.07658(2) 0.0143 1.0000 Uani . . . .
Ti1 Ti 0.81588(4) 0.67182(4) 0.46642(3) 0.0111 1.0000 Uani . . . .
Ti101 Ti 0.79270(4) 0.12383(4) -0.04198(3) 0.0129 1.0000 Uani . . . .
Cl1 Cl 0.94014(8) 0.76461(7) 0.29102(6) 0.0294 1.0000 Uani . . . .
Cl101 Cl 0.92152(8) 0.16659(7) 0.18204(5) 0.0309 1.0000 Uani . . . .
P1 P 0.81836(6) 0.55601(6) 0.37288(5) 0.0142 1.0000 Uani . . . .
P2 P 0.75394(6) 0.75205(6) 0.37215(4) 0.0137 1.0000 Uani . . . .
P3 P 0.86611(6) 0.70267(6) 0.60339(4) 0.0136 1.0000 Uani . . . .
P101 P 0.78571(6) 0.23697(6) 0.05106(5) 0.0161 1.0000 Uani . . . .
P102 P 0.74438(6) -0.01458(6) 0.03158(4) 0.0141 1.0000 Uani . . . .
P103 P 0.84041(6) 0.14381(6) -0.15999(5) 0.0160 1.0000 Uani . . . .
O1 O 0.5000 0.5000 0.0000 0.157(5) 1.0000 Uiso DS . . .
N1 N 0.7813(2) 0.54086(19) 0.44740(15) 0.0138 1.0000 Uani . . . .
N2 N 0.7286(2) 0.72015(19) 0.44891(14) 0.0131 1.0000 Uani . . . .
N3 N 0.9288(2) 0.74640(19) 0.54342(14) 0.0138 1.0000 Uani . . . .
N101 N 0.7507(2) 0.2144(2) -0.03740(15) 0.0175 1.0000 Uani . . . .
N102 N 0.7127(2) -0.0122(2) -0.05505(15) 0.0155 1.0000 Uani . . . .
N103 N 0.9067(2) 0.1697(2) -0.07645(15) 0.0163 1.0000 Uani . . . .
C1 C 0.7487(2) 0.4641(2) 0.48313(18) 0.0148 1.0000 Uani . . . .
C2 C 0.7672(3) 0.3932(2) 0.4738(2) 0.0198 1.0000 Uani . . . .
C3 C 0.7353(3) 0.3202(3) 0.5115(2) 0.0257 1.0000 Uani . . . .
C4 C 0.7548(4) 0.2437(3) 0.4994(3) 0.0429 1.0000 Uani . . . .
C5 C 0.6854(3) 0.3188(3) 0.5603(2) 0.0257 1.0000 Uani . . . .
C6 C 0.6647(3) 0.3878(3) 0.5701(2) 0.0221 1.0000 Uani . . . .
C7 C 0.6072(3) 0.3844(3) 0.6208(2) 0.0306 1.0000 Uani . . . .
C8 C 0.6960(2) 0.4594(2) 0.53099(18) 0.0166 1.0000 Uani . . . .
C9 C 0.9183(3) 0.5365(2) 0.3786(2) 0.0189 1.0000 Uani . . . .
C10 C 0.9916(3) 0.5888(3) 0.4476(2) 0.0320 1.0000 Uani . . . .
C11 C 0.9608(3) 0.5672(3) 0.3154(3) 0.0325 1.0000 Uani . . . .
C12 C 0.7216(3) 0.4706(2) 0.29861(19) 0.0206 1.0000 Uani . . . .
C13 C 0.7168(3) 0.3782(3) 0.2871(2) 0.0305 1.0000 Uani . . . .
C14 C 0.7232(3) 0.5110(3) 0.2295(2) 0.0300 1.0000 Uani . . . .
C15 C 0.6644(2) 0.7268(2) 0.48170(17) 0.0152 1.0000 Uani . . . .
C16 C 0.6176(2) 0.6577(2) 0.51994(18) 0.0167 1.0000 Uani . . . .
C17 C 0.5559(3) 0.6611(3) 0.55616(19) 0.0216 1.0000 Uani . . . .
C18 C 0.5099(3) 0.5872(3) 0.5994(2) 0.0321 1.0000 Uani . . . .
C19 C 0.5388(3) 0.7331(3) 0.5520(2) 0.0243 1.0000 Uani . . . .
C20 C 0.5822(3) 0.8017(3) 0.5129(2) 0.0250 1.0000 Uani . . . .
C21 C 0.5607(4) 0.8779(3) 0.5078(3) 0.0447 1.0000 Uani . . . .
C22 C 0.6458(3) 0.7985(3) 0.4784(2) 0.0210 1.0000 Uani . . . .
C23 C 0.6386(3) 0.7034(3) 0.3067(2) 0.0265 1.0000 Uani . . . .
C24 C 0.5798(3) 0.6005(3) 0.3077(2) 0.0327 1.0000 Uani . . . .
C25 C 0.6433(4) 0.7240(5) 0.2333(3) 0.0541 1.0000 Uani . . . .
C26 C 0.8081(3) 0.8774(2) 0.37587(18) 0.0164 1.0000 Uani . . . .
C27 C 0.8820(3) 0.9258(3) 0.4450(2) 0.0342 1.0000 Uani . . . .
C28 C 0.8532(4) 0.9095(3) 0.3145(3) 0.0382 1.0000 Uani . . . .
C29 C 1.0253(2) 0.8092(2) 0.55272(18) 0.0154 1.0000 Uani . . . .
C30 C 1.0579(3) 0.8371(2) 0.49261(19) 0.0182 1.0000 Uani . . . .
C31 C 1.1521(3) 0.8981(2) 0.4982(2) 0.0208 1.0000 Uani . . . .
C32 C 1.1837(3) 0.9291(3) 0.4325(2) 0.0299 1.0000 Uani . . . .
C33 C 1.2148(3) 0.9306(3) 0.5647(2) 0.0228 1.0000 Uani . . . .
C34 C 1.1840(2) 0.9038(2) 0.6250(2) 0.0195 1.0000 Uani . . . .
C35 C 1.2522(3) 0.9392(3) 0.6971(2) 0.0319 1.0000 Uani . . . .
C36 C 1.0890(2) 0.8440(2) 0.61913(19) 0.0179 1.0000 Uani . . . .
C37 C 0.8741(3) 0.7954(2) 0.66353(18) 0.0183 1.0000 Uani . . . .
C38 C 0.8923(3) 0.8797(3) 0.6280(2) 0.0249 1.0000 Uani . . . .
C39 C 0.7841(3) 0.7604(3) 0.6883(2) 0.0255 1.0000 Uani . . . .
C40 C 0.9226(3) 0.6535(2) 0.66581(19) 0.0190 1.0000 Uani . . . .
C41 C 0.9600(3) 0.6037(3) 0.6285(2) 0.0261 1.0000 Uani . . . .
C42 C 0.8550(3) 0.5905(3) 0.7073(2) 0.0285 1.0000 Uani . . . .
C43 C 0.5237(15) 0.4332(12) 0.0137(9) 0.112(7) 0.5000 Uiso D . 1 3
C44 C 0.5729(11) 0.4250(11) -0.0415(8) 0.193(7) 1.0000 Uiso D . . .
C45 C 0.5147(17) 0.4709(18) -0.0613(4) 0.136(9) 0.5000 Uiso D . 1 4
C101 C 0.7077(3) 0.2507(2) -0.08606(18) 0.0173 1.0000 Uani . . . .
C102 C 0.7427(3) 0.3445(3) -0.0848(2) 0.0251 1.0000 Uani . . . .
C103 C 0.7014(3) 0.3772(3) -0.1361(2) 0.0302 1.0000 Uani . . . .
C104 C 0.7425(4) 0.4782(4) -0.1364(4) 0.0542 1.0000 Uani . . . .
C105 C 0.6225(4) 0.3148(4) -0.1882(2) 0.0377 1.0000 Uani . . . .
C106 C 0.5853(4) 0.2217(4) -0.1898(3) 0.0409 1.0000 Uani . . . .
C107 C 0.4996(6) 0.1543(5) -0.2463(4) 0.0886 1.0000 Uani . . . .
C108 C 0.6286(3) 0.1901(3) -0.1386(2) 0.0275 1.0000 Uani . . . .
C109 C 0.8756(3) 0.3586(3) 0.0818(2) 0.0224 1.0000 Uani . . . .
C110 C 0.9593(3) 0.3839(3) 0.0510(2) 0.0307 1.0000 Uani . . . .
C111 C 0.9070(3) 0.3768(3) 0.1631(2) 0.0326 1.0000 Uani . . . .
C112 C 0.6817(3) 0.2161(3) 0.0829(2) 0.0227 1.0000 Uani . . . .
C113 C 0.6621(4) 0.2953(3) 0.0815(2) 0.0338 1.0000 Uani . . . .
C114 C 0.6829(3) 0.1826(3) 0.1548(2) 0.0289 1.0000 Uani . . . .
C115 C 0.6510(2) -0.0845(2) -0.11159(18) 0.0164 1.0000 Uani . . . .
C116 C 0.5987(3) -0.0672(3) -0.16775(19) 0.0216 1.0000 Uani . . . .
C117 C 0.5405(3) -0.1337(3) -0.2273(2) 0.0265 1.0000 Uani . . . .
C118 C 0.4871(4) -0.1119(4) -0.2882(2) 0.0416 1.0000 Uani . . . .
C119 C 0.5342(3) -0.2181(3) -0.2296(2) 0.0285 1.0000 Uani . . . .
C120 C 0.5830(3) -0.2386(3) -0.1740(2) 0.0316 1.0000 Uani . . . .
C121 C 0.5741(4) -0.3317(4) -0.1776(4) 0.0622 1.0000 Uani . . . .
C122 C 0.6424(3) -0.1708(3) -0.1156(2) 0.0261 1.0000 Uani . . . .
C123 C 0.6369(3) -0.0776(3) 0.0632(2) 0.0254 1.0000 Uani . . . .
C124 C 0.5681(3) -0.0459(3) 0.0340(2) 0.0286 1.0000 Uani . . . .
C125 C 0.5893(4) -0.1799(4) 0.0530(3) 0.0305(14) 0.785(11) Uiso . P 1 2
C126 C 0.8064(3) -0.0790(2) 0.05021(19) 0.0181 1.0000 Uani . . . .
C127 C 0.8881(3) -0.0438(3) 0.0168(3) 0.0345 1.0000 Uani . . . .
C128 C 0.8384(4) -0.0725(4) 0.1300(2) 0.0397 1.0000 Uani . . . .
C129 C 1.0040(2) 0.2096(2) -0.04927(18) 0.0165 1.0000 Uani . . . .
C130 C 1.0379(3) 0.2172(2) 0.02359(18) 0.0183 1.0000 Uani . . . .
C131 C 1.1329(3) 0.2563(3) 0.0540(2) 0.0222 1.0000 Uani . . . .
C132 C 1.1672(3) 0.2603(3) 0.1323(2) 0.0296 1.0000 Uani . . . .
C133 C 1.1954(3) 0.2897(3) 0.0120(2) 0.0246 1.0000 Uani . . . .
C134 C 1.1632(3) 0.2825(3) -0.0610(2) 0.0220 1.0000 Uani . . . .
C135 C 1.2322(3) 0.3181(4) -0.1065(3) 0.0385 1.0000 Uani . . . .
C136 C 1.0677(3) 0.2413(3) -0.0917(2) 0.0199 1.0000 Uani . . . .
C137 C 0.8573(3) 0.0638(3) -0.21481(19) 0.0203 1.0000 Uani . . . .
C138 C 0.8832(3) 0.0037(3) -0.1704(2) 0.0286 1.0000 Uani . . . .
C139 C 0.7687(3) 0.0035(3) -0.2734(2) 0.0289 1.0000 Uani . . . .
C140 C 0.8807(3) 0.2459(3) -0.2063(2) 0.0237 1.0000 Uani . . . .
C141 C 0.9241(3) 0.3350(3) -0.1552(2) 0.0305 1.0000 Uani . . . .
C142 C 0.7987(4) 0.2356(4) -0.2639(2) 0.0384 1.0000 Uani . . . .
C225 C 0.6453(15) -0.0981(15) 0.1332(11) 0.032(5) 0.215(11) Uiso . P 1 1
H21 H 0.8020 0.3953 0.4422 0.0241 1.0000 Uiso R . . .
H41 H 0.7925 0.2551 0.4659 0.0644 1.0000 Uiso R . . .
H42 H 0.6971 0.1875 0.4819 0.0644 1.0000 Uiso R . . .
H43 H 0.7882 0.2374 0.5428 0.0642 1.0000 Uiso R . . .
H51 H 0.6645 0.2705 0.5865 0.0311 1.0000 Uiso R . . .
H71 H 0.5414 0.3486 0.5979 0.0465 1.0000 Uiso R . . .
H72 H 0.6204 0.3578 0.6603 0.0465 1.0000 Uiso R . . .
H73 H 0.6213 0.4441 0.6378 0.0461 1.0000 Uiso R . . .
H81 H 0.6820 0.5055 0.5375 0.0196 1.0000 Uiso R . . .
H91 H 0.8952 0.4710 0.3777 0.0228 1.0000 Uiso R . . .
H101 H 0.9650 0.5666 0.4869 0.0478 1.0000 Uiso R . . .
H102 H 1.0452 0.5813 0.4502 0.0481 1.0000 Uiso R . . .
H103 H 1.0120 0.6529 0.4503 0.0477 1.0000 Uiso R . . .
H111 H 1.0161 0.5625 0.3215 0.0488 1.0000 Uiso R . . .
H112 H 0.9773 0.6300 0.3128 0.0489 1.0000 Uiso R . . .
H113 H 0.9169 0.5291 0.2719 0.0493 1.0000 Uiso R . . .
H121 H 0.6636 0.4589 0.3104 0.0248 1.0000 Uiso R . . .
H131 H 0.6661 0.3393 0.2476 0.0459 1.0000 Uiso R . . .
H132 H 0.7738 0.3878 0.2776 0.0458 1.0000 Uiso R . . .
H133 H 0.7086 0.3498 0.3288 0.0460 1.0000 Uiso R . . .
H141 H 0.6664 0.4719 0.1940 0.0448 1.0000 Uiso R . . .
H142 H 0.7753 0.5175 0.2124 0.0449 1.0000 Uiso R . . .
H143 H 0.7292 0.5699 0.2368 0.0448 1.0000 Uiso R . . .
H161 H 0.6277 0.6083 0.5209 0.0198 1.0000 Uiso R . . .
H181 H 0.5442 0.6082 0.6480 0.0482 1.0000 Uiso R . . .
H182 H 0.4468 0.5745 0.5958 0.0485 1.0000 Uiso R . . .
H183 H 0.5086 0.5322 0.5831 0.0484 1.0000 Uiso R . . .
H191 H 0.4964 0.7359 0.5750 0.0289 1.0000 Uiso R . . .
H211 H 0.4958 0.8538 0.5049 0.0671 1.0000 Uiso R . . .
H212 H 0.5753 0.9059 0.4668 0.0675 1.0000 Uiso R . . .
H213 H 0.5967 0.9241 0.5488 0.0673 1.0000 Uiso R . . .
H221 H 0.6759 0.8449 0.4526 0.0251 1.0000 Uiso R . . .
H231 H 0.6055 0.7347 0.3201 0.0320 1.0000 Uiso R . . .
H241 H 0.5185 0.5768 0.2771 0.0491 1.0000 Uiso R . . .
H242 H 0.6094 0.5701 0.2921 0.0488 1.0000 Uiso R . . .
H243 H 0.5750 0.5905 0.3553 0.0492 1.0000 Uiso R . . .
H251 H 0.6814 0.7029 0.2165 0.0810 1.0000 Uiso R . . .
H252 H 0.5801 0.6926 0.2018 0.0809 1.0000 Uiso R . . .
H253 H 0.6712 0.7903 0.2334 0.0815 1.0000 Uiso R . . .
H261 H 0.7594 0.8931 0.3737 0.0206 1.0000 Uiso R . . .
H271 H 0.9102 0.9909 0.4464 0.0506 1.0000 Uiso R . . .
H272 H 0.9293 0.9096 0.4485 0.0510 1.0000 Uiso R . . .
H273 H 0.8536 0.9087 0.4843 0.0510 1.0000 Uiso R . . .
H281 H 0.8681 0.9718 0.3118 0.0578 1.0000 Uiso R . . .
H282 H 0.8110 0.8709 0.2709 0.0580 1.0000 Uiso R . . .
H283 H 0.9098 0.9065 0.3228 0.0586 1.0000 Uiso R . . .
H301 H 1.0152 0.8144 0.4480 0.0224 1.0000 Uiso R . . .
H321 H 1.2355 0.9214 0.4304 0.0452 1.0000 Uiso R . . .
H322 H 1.1331 0.8948 0.3911 0.0450 1.0000 Uiso R . . .
H323 H 1.2024 0.9928 0.4331 0.0449 1.0000 Uiso R . . .
H331 H 1.2791 0.9711 0.5690 0.0272 1.0000 Uiso R . . .
H351 H 1.2944 0.9165 0.7004 0.0485 1.0000 Uiso R . . .
H352 H 1.2214 0.9202 0.7339 0.0479 1.0000 Uiso R . . .
H353 H 1.2876 1.0045 0.7041 0.0487 1.0000 Uiso R . . .
H361 H 1.0673 0.8270 0.6595 0.0219 1.0000 Uiso R . . .
H371 H 0.9268 0.8131 0.7053 0.0220 1.0000 Uiso R . . .
H381 H 0.9046 0.9291 0.6623 0.0371 1.0000 Uiso R . . .
H382 H 0.8379 0.8653 0.5897 0.0370 1.0000 Uiso R . . .
H383 H 0.9466 0.8999 0.6093 0.0373 1.0000 Uiso R . . .
H391 H 0.7701 0.7059 0.7087 0.0377 1.0000 Uiso R . . .
H392 H 0.7909 0.8061 0.7232 0.0382 1.0000 Uiso R . . .
H393 H 0.7329 0.7478 0.6489 0.0380 1.0000 Uiso R . . .
H401 H 0.9754 0.7039 0.7000 0.0230 1.0000 Uiso R . . .
H411 H 0.9915 0.5826 0.6627 0.0387 1.0000 Uiso R . . .
H412 H 1.0027 0.6441 0.6026 0.0389 1.0000 Uiso R . . .
H413 H 0.9092 0.5519 0.5960 0.0389 1.0000 Uiso R . . .
H421 H 0.8415 0.6261 0.7380 0.0427 1.0000 Uiso R . . .
H422 H 0.8832 0.5609 0.7357 0.0428 1.0000 Uiso R . . .
H423 H 0.7977 0.5445 0.6752 0.0429 1.0000 Uiso R . . .
H431 H 0.5631 0.4488 0.0601 0.1340 0.5000 Uiso R . 1 3
H432 H 0.4683 0.3757 0.0096 0.1340 0.5000 Uiso R . 1 3
H441 H 0.5892 0.3793 -0.0327 0.2132 0.5000 Uiso R . 1 3
H442 H 0.6282 0.4825 -0.0374 0.2132 0.5000 Uiso R . 1 3
H443 H 0.5335 0.4095 -0.0879 0.2132 0.5000 Uiso R . 1 3
H444 H 0.5824 0.4035 -0.0829 0.2132 0.5000 Uiso R . 1 4
H445 H 0.6317 0.4701 -0.0117 0.2132 0.5000 Uiso R . 1 4
H446 H 0.5431 0.3752 -0.0170 0.2132 0.5000 Uiso R . 1 4
H451 H 0.5444 0.5207 -0.0857 0.1574 0.5000 Uiso R . 1 4
H452 H 0.4558 0.4258 -0.0910 0.1574 0.5000 Uiso R . 1 4
H1021 H 0.7949 0.3861 -0.0496 0.0301 1.0000 Uiso R . . .
H1041 H 0.6961 0.4904 -0.1629 0.0822 1.0000 Uiso R . . .
H1042 H 0.7944 0.5005 -0.1576 0.0820 1.0000 Uiso R . . .
H1043 H 0.7637 0.5100 -0.0893 0.0821 1.0000 Uiso R . . .
H1051 H 0.5940 0.3362 -0.2227 0.0452 1.0000 Uiso R . . .
H1071 H 0.4612 0.1004 -0.2278 0.1321 1.0000 Uiso R . . .
H1072 H 0.4643 0.1824 -0.2660 0.1323 1.0000 Uiso R . . .
H1073 H 0.5211 0.1364 -0.2830 0.1319 1.0000 Uiso R . . .
H1081 H 0.6038 0.1267 -0.1399 0.0330 1.0000 Uiso R . . .
H1091 H 0.8479 0.3961 0.0658 0.0271 1.0000 Uiso R . . .
H1101 H 0.9397 0.3733 0.0005 0.0457 1.0000 Uiso R . . .
H1102 H 0.9878 0.3484 0.0658 0.0460 1.0000 Uiso R . . .
H1103 H 1.0053 0.4475 0.0667 0.0458 1.0000 Uiso R . . .
H1111 H 0.9577 0.4391 0.1786 0.0491 1.0000 Uiso R . . .
H1112 H 0.8561 0.3682 0.1832 0.0490 1.0000 Uiso R . . .
H1113 H 0.9287 0.3363 0.1800 0.0488 1.0000 Uiso R . . .
H1121 H 0.6290 0.1649 0.0495 0.0268 1.0000 Uiso R . . .
H1131 H 0.6038 0.2767 0.0939 0.0512 1.0000 Uiso R . . .
H1132 H 0.7119 0.3472 0.1149 0.0507 1.0000 Uiso R . . .
H1133 H 0.6583 0.3121 0.0348 0.0505 1.0000 Uiso R . . .
H1141 H 0.6207 0.1567 0.1623 0.0432 1.0000 Uiso R . . .
H1142 H 0.7261 0.2336 0.1919 0.0430 1.0000 Uiso R . . .
H1143 H 0.7008 0.1361 0.1561 0.0430 1.0000 Uiso R . . .
H1161 H 0.6038 -0.0095 -0.1659 0.0258 1.0000 Uiso R . . .
H1181 H 0.5170 -0.1011 -0.3257 0.0637 1.0000 Uiso R . . .
H1182 H 0.4855 -0.0584 -0.2744 0.0630 1.0000 Uiso R . . .
H1183 H 0.4242 -0.1627 -0.3051 0.0633 1.0000 Uiso R . . .
H1191 H 0.4963 -0.2626 -0.2696 0.0341 1.0000 Uiso R . . .
H1211 H 0.6184 -0.3326 -0.2007 0.0931 1.0000 Uiso R . . .
H1212 H 0.5854 -0.3451 -0.1306 0.0931 1.0000 Uiso R . . .
H1213 H 0.5117 -0.3765 -0.2035 0.0929 1.0000 Uiso R . . .
H1221 H 0.6773 -0.1833 -0.0791 0.0309 1.0000 Uiso R . . .
H1241 H 0.5157 -0.0726 0.0549 0.0431 1.0000 Uiso R . . .
H1242 H 0.5996 0.0195 0.0447 0.0430 1.0000 Uiso R . . .
H1243 H 0.5460 -0.0638 -0.0164 0.0430 1.0000 Uiso R . . .
H1261 H 0.7632 -0.1436 0.0307 0.0221 1.0000 Uiso R . . .
H1271 H 0.9300 0.0205 0.0347 0.0522 1.0000 Uiso R . . .
H1272 H 0.8649 -0.0525 -0.0333 0.0518 1.0000 Uiso R . . .
H1273 H 0.9203 -0.0773 0.0275 0.0516 1.0000 Uiso R . . .
H1281 H 0.7843 -0.0992 0.1496 0.0603 1.0000 Uiso R . . .
H1282 H 0.8712 -0.1051 0.1397 0.0600 1.0000 Uiso R . . .
H1283 H 0.8795 -0.0094 0.1508 0.0600 1.0000 Uiso R . . .
H1301 H 0.9966 0.1955 0.0521 0.0220 1.0000 Uiso R . . .
H1321 H 1.1159 0.2389 0.1544 0.0437 1.0000 Uiso R . . .
H1322 H 1.1950 0.2228 0.1400 0.0442 1.0000 Uiso R . . .
H1323 H 1.2129 0.3231 0.1540 0.0438 1.0000 Uiso R . . .
H1331 H 1.2602 0.3182 0.0325 0.0302 1.0000 Uiso R . . .
H1351 H 1.2006 0.2970 -0.1553 0.0580 1.0000 Uiso R . . .
H1352 H 1.2757 0.2974 -0.0958 0.0584 1.0000 Uiso R . . .
H1353 H 1.2665 0.3835 -0.0995 0.0583 1.0000 Uiso R . . .
H1361 H 1.0461 0.2354 -0.1402 0.0238 1.0000 Uiso R . . .
H1371 H 0.9092 0.0991 -0.2363 0.0241 1.0000 Uiso R . . .
H1381 H 0.9373 0.0421 -0.1321 0.0430 1.0000 Uiso R . . .
H1382 H 0.8312 -0.0366 -0.1515 0.0435 1.0000 Uiso R . . .
H1383 H 0.8976 -0.0325 -0.1992 0.0428 1.0000 Uiso R . . .
H1391 H 0.7791 -0.0322 -0.3060 0.0427 1.0000 Uiso R . . .
H1392 H 0.7185 -0.0381 -0.2536 0.0431 1.0000 Uiso R . . .
H1393 H 0.7488 0.0403 -0.2991 0.0428 1.0000 Uiso R . . .
H1401 H 0.9285 0.2484 -0.2291 0.0280 1.0000 Uiso R . . .
H1411 H 0.8773 0.3354 -0.1348 0.0460 1.0000 Uiso R . . .
H1412 H 0.9742 0.3408 -0.1182 0.0461 1.0000 Uiso R . . .
H1413 H 0.9466 0.3853 -0.1809 0.0460 1.0000 Uiso R . . .
H1421 H 0.7521 0.2355 -0.2425 0.0569 1.0000 Uiso R . . .
H1422 H 0.7710 0.1795 -0.2957 0.0570 1.0000 Uiso R . . .
H1423 H 0.8204 0.2859 -0.2900 0.0569 1.0000 Uiso R . . .
H1251 H 0.6336 -0.1978 0.0715 0.0368 0.785(11) Uiso R P 1 2
H1252 H 0.5634 -0.2034 0.0039 0.0368 0.785(11) Uiso R P 1 2
H1253 H 0.5407 -0.2034 0.0770 0.0368 0.785(11) Uiso R P 1 2
H2251 H 0.6569 -0.1477 0.1351 0.0381 0.215(11) Uiso R P 1 1
H2252 H 0.6957 -0.0459 0.1648 0.0381 0.215(11) Uiso R P 1 1
H2253 H 0.5887 -0.1148 0.1465 0.0381 0.215(11) Uiso R P 1 1
H1231 H 0.6557 -0.0584 0.1129 0.0305 0.785(11) Uiso R P 1 2
H1232 H 0.6078 -0.1366 0.0358 0.0305 0.215(11) Uiso R P 1 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ti1 . Ni1 Cl1 150.12(4) yes
Ti1 . Ni1 P1 73.07(3) yes
Cl1 . Ni1 P1 114.58(4) yes
Ti1 . Ni1 P2 73.46(3) yes
Cl1 . Ni1 P2 114.42(4) yes
P1 . Ni1 P2 127.93(4) yes
Ti101 . Ni101 Cl101 151.93(4) yes
Ti101 . Ni101 P101 73.25(3) yes
Cl101 . Ni101 P101 114.07(4) yes
Ti101 . Ni101 P102 73.11(3) yes
Cl101 . Ni101 P102 114.58(4) yes
P101 . Ni101 P102 127.67(4) yes
Ni1 . Ti1 P1 52.66(2) yes
Ni1 . Ti1 P2 52.44(2) yes
P1 . Ti1 P2 96.30(3) yes
Ni1 . Ti1 P3 153.38(3) yes
P1 . Ti1 P3 131.71(4) yes
P2 . Ti1 P3 131.91(3) yes
Ni1 . Ti1 N1 91.16(8) yes
P1 . Ti1 N1 39.15(8) yes
P2 . Ti1 N1 122.75(9) yes
P3 . Ti1 N1 101.05(8) yes
Ni1 . Ti1 N2 91.05(8) yes
P1 . Ti1 N2 124.40(9) yes
P2 . Ti1 N2 38.93(8) yes
P3 . Ti1 N2 100.21(8) yes
N1 . Ti1 N2 126.42(12) yes
Ni1 . Ti1 N3 112.83(8) yes
P1 . Ti1 N3 118.33(9) yes
P2 . Ti1 N3 120.21(9) yes
P3 . Ti1 N3 40.56(8) yes
N1 . Ti1 N3 114.02(12) yes
N2 . Ti1 N3 114.09(12) yes
Ni101 . Ti101 P101 52.44(3) yes
Ni101 . Ti101 P102 52.64(2) yes
P101 . Ti101 P102 96.19(3) yes
Ni101 . Ti101 P103 153.01(4) yes
P101 . Ti101 P103 132.27(4) yes
P102 . Ti101 P103 131.44(4) yes
Ni101 . Ti101 N101 91.06(9) yes
P101 . Ti101 N101 39.02(9) yes
P102 . Ti101 N101 123.77(9) yes
P103 . Ti101 N101 100.98(9) yes
Ni101 . Ti101 N102 91.30(8) yes
P101 . Ti101 N102 123.62(9) yes
P102 . Ti101 N102 39.11(8) yes
P103 . Ti101 N102 100.29(9) yes
N101 . Ti101 N102 126.84(13) yes
Ni101 . Ti101 N103 112.10(9) yes
P101 . Ti101 N103 117.98(9) yes
P102 . Ti101 N103 119.98(9) yes
P103 . Ti101 N103 40.93(9) yes
N101 . Ti101 N103 112.72(13) yes
N102 . Ti101 N103 115.23(12) yes
Ti1 . P1 Ni1 54.27(2) yes
Ti1 . P1 N1 48.68(10) yes
Ni1 . P1 N1 102.14(10) yes
Ti1 . P1 C9 123.89(12) yes
Ni1 . P1 C9 117.59(12) yes
N1 . P1 C9 111.91(16) yes
Ti1 . P1 C12 128.97(13) yes
Ni1 . P1 C12 109.35(13) yes
N1 . P1 C12 108.92(16) yes
C9 . P1 C12 106.71(17) yes
Ti1 . P2 Ni1 54.10(3) yes
Ti1 . P2 N2 48.13(10) yes
Ni1 . P2 N2 101.84(10) yes
Ti1 . P2 C23 129.54(13) yes
Ni1 . P2 C23 117.11(14) yes
N2 . P2 C23 105.38(17) yes
Ti1 . P2 C26 124.00(12) yes
Ni1 . P2 C26 116.08(12) yes
N2 . P2 C26 111.24(15) yes
C23 . P2 C26 104.77(17) yes
Ti1 . P3 N3 49.24(10) yes
Ti1 . P3 C37 127.82(12) yes
N3 . P3 C37 110.94(15) yes
Ti1 . P3 C40 129.53(12) yes
N3 . P3 C40 109.55(16) yes
C37 . P3 C40 101.86(16) yes
Ti101 . P101 Ni101 54.30(3) yes
Ti101 . P101 N101 48.26(10) yes
Ni101 . P101 N101 102.06(11) yes
Ti101 . P101 C109 125.46(13) yes
Ni101 . P101 C109 118.50(13) yes
N101 . P101 C109 111.11(17) yes
Ti101 . P101 C112 126.41(13) yes
Ni101 . P101 C112 110.94(13) yes
N101 . P101 C112 106.54(16) yes
C109 . P101 C112 107.11(18) yes
Ti101 . P102 Ni101 54.25(3) yes
Ti101 . P102 N102 48.55(10) yes
Ni101 . P102 N102 102.25(11) yes
Ti101 . P102 C123 129.07(13) yes
Ni101 . P102 C123 111.59(14) yes
N102 . P102 C123 108.38(17) yes
Ti101 . P102 C126 125.17(12) yes
Ni101 . P102 C126 116.70(12) yes
N102 . P102 C126 112.63(16) yes
C123 . P102 C126 105.22(17) yes
Ti101 . P103 N103 49.81(10) yes
Ti101 . P103 C137 127.89(12) yes
N103 . P103 C137 110.58(16) yes
Ti101 . P103 C140 129.34(13) yes
N103 . P103 C140 111.50(17) yes
C137 . P103 C140 102.39(17) yes
C43 2_665 O1 C43 179.992 yes
C45 2_665 O1 C45 179.992 yes
P1 . N1 Ti1 92.17(13) yes
P1 . N1 C1 130.8(2) yes
Ti1 . N1 C1 136.7(2) yes
P2 . N2 Ti1 92.94(13) yes
P2 . N2 C15 129.1(2) yes
Ti1 . N2 C15 138.0(2) yes
P3 . N3 Ti1 90.20(13) yes
P3 . N3 C29 130.5(2) yes
Ti1 . N3 C29 139.2(2) yes
P101 . N101 Ti101 92.71(14) yes
P101 . N101 C101 130.3(2) yes
Ti101 . N101 C101 137.0(2) yes
P102 . N102 Ti101 92.34(13) yes
P102 . N102 C115 130.3(2) yes
Ti101 . N102 C115 137.4(2) yes
P103 . N103 Ti101 89.26(14) yes
P103 . N103 C129 131.6(2) yes
Ti101 . N103 C129 139.2(2) yes
N1 . C1 C2 123.5(3) yes
N1 . C1 C8 118.3(3) yes
C2 . C1 C8 118.2(3) yes
C1 . C2 C3 121.3(3) yes
C1 . C2 H21 119.2 no
C3 . C2 H21 119.5 no
C2 . C3 C4 120.2(4) yes
C2 . C3 C5 119.2(4) yes
C4 . C3 C5 120.6(4) yes
C3 . C4 H41 111.6 no
C3 . C4 H42 109.6 no
H41 . C4 H42 108.9 no
C3 . C4 H43 110.4 no
H41 . C4 H43 107.6 no
H42 . C4 H43 108.7 no
C3 . C5 C6 120.7(3) yes
C3 . C5 H51 119.9 no
C6 . C5 H51 119.3 no
C5 . C6 C7 120.9(4) yes
C5 . C6 C8 119.1(4) yes
C7 . C6 C8 120.0(4) yes
C6 . C7 H71 110.4 no
C6 . C7 H72 110.0 no
H71 . C7 H72 108.9 no
C6 . C7 H73 110.9 no
H71 . C7 H73 108.5 no
H72 . C7 H73 108.0 no
C1 . C8 C6 121.4(3) yes
C1 . C8 H81 119.6 no
C6 . C8 H81 119.0 no
P1 . C9 C10 109.5(2) yes
P1 . C9 C11 110.1(3) yes
C10 . C9 C11 110.4(3) yes
P1 . C9 H91 108.6 no
C10 . C9 H91 109.2 no
C11 . C9 H91 109.0 no
C9 . C10 H101 109.7 no
C9 . C10 H102 110.2 no
H101 . C10 H102 109.8 no
C9 . C10 H103 109.9 no
H101 . C10 H103 108.7 no
H102 . C10 H103 108.6 no
C9 . C11 H111 109.1 no
C9 . C11 H112 109.5 no
H111 . C11 H112 109.4 no
C9 . C11 H113 110.7 no
H111 . C11 H113 108.8 no
H112 . C11 H113 109.3 no
P1 . C12 C13 115.5(3) yes
P1 . C12 C14 111.0(3) yes
C13 . C12 C14 110.1(3) yes
P1 . C12 H121 105.7 no
C13 . C12 H121 107.5 no
C14 . C12 H121 106.5 no
C12 . C13 H131 109.8 no
C12 . C13 H132 109.4 no
H131 . C13 H132 108.7 no
C12 . C13 H133 109.9 no
H131 . C13 H133 110.1 no
H132 . C13 H133 108.9 no
C12 . C14 H141 110.6 no
C12 . C14 H142 110.3 no
H141 . C14 H142 108.6 no
C12 . C14 H143 110.6 no
H141 . C14 H143 108.2 no
H142 . C14 H143 108.4 no
N2 . C15 C16 117.8(3) yes
N2 . C15 C22 123.8(3) yes
C16 . C15 C22 118.4(3) yes
C15 . C16 C17 121.3(3) yes
C15 . C16 H161 119.0 no
C17 . C16 H161 119.7 no
C16 . C17 C18 119.6(4) yes
C16 . C17 C19 119.0(3) yes
C18 . C17 C19 121.4(4) yes
C17 . C18 H181 109.4 no
C17 . C18 H182 109.2 no
H181 . C18 H182 108.4 no
C17 . C18 H183 110.8 no
H181 . C18 H183 109.2 no
H182 . C18 H183 109.8 no
C17 . C19 C20 121.2(3) yes
C17 . C19 H191 120.4 no
C20 . C19 H191 118.4 no
C19 . C20 C21 120.2(4) yes
C19 . C20 C22 119.0(4) yes
C21 . C20 C22 120.7(4) yes
C20 . C21 H211 109.2 no
C20 . C21 H212 111.0 no
H211 . C21 H212 109.2 no
C20 . C21 H213 110.4 no
H211 . C21 H213 108.7 no
H212 . C21 H213 108.3 no
C20 . C22 C15 120.9(3) yes
C20 . C22 H221 119.5 no
C15 . C22 H221 119.5 no
P2 . C23 C24 109.8(3) yes
P2 . C23 C25 115.3(3) yes
C24 . C23 C25 111.9(4) yes
P2 . C23 H231 108.3 no
C24 . C23 H231 109.4 no
C25 . C23 H231 101.7 no
C23 . C24 H241 109.5 no
C23 . C24 H242 109.4 no
H241 . C24 H242 109.7 no
C23 . C24 H243 109.3 no
H241 . C24 H243 109.8 no
H242 . C24 H243 109.0 no
C23 . C25 H251 109.2 no
C23 . C25 H252 109.9 no
H251 . C25 H252 109.3 no
C23 . C25 H253 109.7 no
H251 . C25 H253 109.7 no
H252 . C25 H253 108.9 no
P2 . C26 C27 109.9(2) yes
P2 . C26 C28 111.4(3) yes
C27 . C26 C28 109.1(4) yes
P2 . C26 H261 108.3 no
C27 . C26 H261 108.7 no
C28 . C26 H261 109.4 no
C26 . C27 H271 109.5 no
C26 . C27 H272 109.7 no
H271 . C27 H272 109.1 no
C26 . C27 H273 109.9 no
H271 . C27 H273 108.9 no
H272 . C27 H273 109.7 no
C26 . C28 H281 109.2 no
C26 . C28 H282 110.1 no
H281 . C28 H282 109.6 no
C26 . C28 H283 108.7 no
H281 . C28 H283 109.6 no
H282 . C28 H283 109.6 no
N3 . C29 C30 118.2(3) yes
N3 . C29 C36 122.8(3) yes
C30 . C29 C36 119.0(3) yes
C29 . C30 C31 120.9(3) yes
C29 . C30 H301 119.2 no
C31 . C30 H301 119.9 no
C30 . C31 C32 119.3(4) yes
C30 . C31 C33 119.3(3) yes
C32 . C31 C33 121.4(4) yes
C31 . C32 H321 110.0 no
C31 . C32 H322 110.3 no
H321 . C32 H322 109.9 no
C31 . C32 H323 109.6 no
H321 . C32 H323 109.2 no
H322 . C32 H323 107.7 no
C31 . C33 C34 120.7(3) yes
C31 . C33 H331 120.0 no
C34 . C33 H331 119.3 no
C33 . C34 C35 120.6(3) yes
C33 . C34 C36 119.7(3) yes
C35 . C34 C36 119.6(3) yes
C34 . C35 H351 109.8 no
C34 . C35 H352 112.0 no
H351 . C35 H352 107.8 no
C34 . C35 H353 109.7 no
H351 . C35 H353 108.7 no
H352 . C35 H353 108.9 no
C29 . C36 C34 120.3(3) yes
C29 . C36 H361 119.4 no
C34 . C36 H361 120.3 no
P3 . C37 C38 111.9(2) yes
P3 . C37 C39 110.3(3) yes
C38 . C37 C39 109.5(3) yes
P3 . C37 H371 107.7 no
C38 . C37 H371 108.9 no
C39 . C37 H371 108.6 no
C37 . C38 H381 109.7 no
C37 . C38 H382 110.2 no
H381 . C38 H382 109.6 no
C37 . C38 H383 110.2 no
H381 . C38 H383 107.8 no
H382 . C38 H383 109.3 no
C37 . C39 H391 110.6 no
C37 . C39 H392 110.2 no
H391 . C39 H392 108.5 no
C37 . C39 H393 109.7 no
H391 . C39 H393 109.6 no
H392 . C39 H393 108.2 no
P3 . C40 C41 112.1(3) yes
P3 . C40 C42 110.8(3) yes
C41 . C40 C42 110.9(3) yes
P3 . C40 H401 107.9 no
C41 . C40 H401 107.8 no
C42 . C40 H401 107.1 no
C40 . C41 H411 109.3 no
C40 . C41 H412 110.2 no
H411 . C41 H412 110.0 no
C40 . C41 H413 109.8 no
H411 . C41 H413 108.7 no
H412 . C41 H413 108.8 no
C40 . C42 H421 109.8 no
C40 . C42 H422 109.6 no
H421 . C42 H422 109.2 no
C40 . C42 H423 109.9 no
H421 . C42 H423 109.3 no
H422 . C42 H423 109.1 no
O1 . C43 C44 108.9(3) yes
O1 . C43 H431 109.9 no
C44 . C43 H431 110.9 no
O1 . C43 H432 109.5 no
C44 . C43 H432 108.2 no
H431 . C43 H432 109.5 no
C43 . C44 H441 109.6 no
C43 . C44 H442 108.1 no
H441 . C44 H442 109.5 no
C43 . C44 H443 110.8 no
H441 . C44 H443 109.5 no
H442 . C44 H443 109.5 no
C45 . C44 H444 109.9 no
C45 . C44 H445 107.2 no
H444 . C44 H445 109.5 no
C45 . C44 H446 111.3 no
H444 . C44 H446 109.5 no
H445 . C44 H446 109.5 no
C44 . C45 O1 108.9(3) yes
C44 . C45 H451 111.4 no
O1 . C45 H451 110.9 no
C44 . C45 H452 107.4 no
O1 . C45 H452 108.8 no
H451 . C45 H452 109.5 no
N101 . C101 C102 123.1(3) yes
N101 . C101 C108 118.3(3) yes
C102 . C101 C108 118.6(3) yes
C101 . C102 C103 121.0(4) yes
C101 . C102 H1021 119.8 no
C103 . C102 H1021 119.1 no
C102 . C103 C104 120.6(4) yes
C102 . C103 C105 119.0(4) yes
C104 . C103 C105 120.4(4) yes
C103 . C104 H1041 110.2 no
C103 . C104 H1042 109.4 no
H1041 . C104 H1042 109.2 no
C103 . C104 H1043 110.4 no
H1041 . C104 H1043 108.5 no
H1042 . C104 H1043 109.1 no
C103 . C105 C106 121.0(4) yes
C103 . C105 H1051 119.5 no
C106 . C105 H1051 119.4 no
C105 . C106 C107 120.8(5) yes
C105 . C106 C108 119.2(4) yes
C107 . C106 C108 119.9(5) yes
C106 . C107 H1071 110.8 no
C106 . C107 H1072 110.5 no
H1071 . C107 H1072 110.6 no
C106 . C107 H1073 107.2 no
H1071 . C107 H1073 108.3 no
H1072 . C107 H1073 109.3 no
C106 . C108 C101 121.0(4) yes
C106 . C108 H1081 119.3 no
C101 . C108 H1081 119.7 no
P101 . C109 C110 110.3(3) yes
P101 . C109 C111 109.8(3) yes
C110 . C109 C111 110.1(4) yes
P101 . C109 H1091 108.4 no
C110 . C109 H1091 109.3 no
C111 . C109 H1091 108.9 no
C109 . C110 H1101 109.9 no
C109 . C110 H1102 111.0 no
H1101 . C110 H1102 108.9 no
C109 . C110 H1103 109.6 no
H1101 . C110 H1103 109.0 no
H1102 . C110 H1103 108.4 no
C109 . C111 H1111 109.4 no
C109 . C111 H1112 110.9 no
H1111 . C111 H1112 108.5 no
C109 . C111 H1113 110.2 no
H1111 . C111 H1113 108.5 no
H1112 . C111 H1113 109.3 no
P101 . C112 C113 114.7(3) yes
P101 . C112 C114 112.3(3) yes
C113 . C112 C114 112.1(3) yes
P101 . C112 H1121 104.6 no
C113 . C112 H1121 106.7 no
C114 . C112 H1121 105.5 no
C112 . C113 H1131 109.5 no
C112 . C113 H1132 109.6 no
H1131 . C113 H1132 109.3 no
C112 . C113 H1133 109.7 no
H1131 . C113 H1133 109.5 no
H1132 . C113 H1133 109.1 no
C112 . C114 H1141 108.4 no
C112 . C114 H1142 109.8 no
H1141 . C114 H1142 108.7 no
C112 . C114 H1143 111.0 no
H1141 . C114 H1143 109.1 no
H1142 . C114 H1143 109.8 no
N102 . C115 C116 118.2(3) yes
N102 . C115 C122 123.5(3) yes
C116 . C115 C122 118.3(3) yes
C115 . C116 C117 121.3(4) yes
C115 . C116 H1161 119.3 no
C117 . C116 H1161 119.4 no
C116 . C117 C118 120.1(4) yes
C116 . C117 C119 118.8(4) yes
C118 . C117 C119 121.1(4) yes
C117 . C118 H1181 109.6 no
C117 . C118 H1182 111.1 no
H1181 . C118 H1182 107.9 no
C117 . C118 H1183 110.2 no
H1181 . C118 H1183 108.5 no
H1182 . C118 H1183 109.5 no
C117 . C119 C120 121.5(4) yes
C117 . C119 H1191 119.4 no
C120 . C119 H1191 119.1 no
C119 . C120 C121 120.5(4) yes
C119 . C120 C122 119.0(4) yes
C121 . C120 C122 120.6(4) yes
C120 . C121 H1211 110.0 no
C120 . C121 H1212 109.2 no
H1211 . C121 H1212 109.7 no
C120 . C121 H1213 108.6 no
H1211 . C121 H1213 109.9 no
H1212 . C121 H1213 109.4 no
C120 . C122 C115 121.1(4) yes
C120 . C122 H1221 119.3 no
C115 . C122 H1221 119.6 no
P102 . C123 C124 109.9(3) yes
P102 . C123 C225 118.8(9) yes
C124 . C123 C225 119.2(9) yes
P102 . C123 H1232 101.6 no
C124 . C123 H1232 101.6 no
C225 . C123 H1232 101.9 no
P102 . C123 C124 109.9(3) yes
P102 . C123 C125 117.7(3) yes
C124 . C123 C125 111.2(4) yes
P102 . C123 H1231 105.7 no
C124 . C123 H1231 105.7 no
C125 . C123 H1231 105.7 no
C123 . C124 H1241 110.3 no
C123 . C124 H1242 109.0 no
H1241 . C124 H1242 109.7 no
C123 . C124 H1243 109.8 no
H1241 . C124 H1243 109.2 no
H1242 . C124 H1243 108.9 no
C123 . C125 H1251 109.5 no
C123 . C125 H1252 109.5 no
H1251 . C125 H1252 109.5 no
C123 . C125 H1253 109.5 no
H1251 . C125 H1253 109.5 no
H1252 . C125 H1253 109.5 no
P102 . C126 C127 110.9(3) yes
P102 . C126 C128 109.3(3) yes
C127 . C126 C128 111.2(4) yes
P102 . C126 H1261 109.2 no
C127 . C126 H1261 108.5 no
C128 . C126 H1261 107.6 no
C126 . C127 H1271 109.0 no
C126 . C127 H1272 108.7 no
H1271 . C127 H1272 109.9 no
C126 . C127 H1273 110.1 no
H1271 . C127 H1273 110.3 no
H1272 . C127 H1273 108.8 no
C126 . C128 H1281 109.5 no
C126 . C128 H1282 109.3 no
H1281 . C128 H1282 109.4 no
C126 . C128 H1283 109.4 no
H1281 . C128 H1283 110.1 no
H1282 . C128 H1283 109.2 no
N103 . C129 C130 118.0(3) yes
N103 . C129 C136 123.1(3) yes
C130 . C129 C136 119.0(3) yes
C129 . C130 C131 121.1(3) yes
C129 . C130 H1301 119.9 no
C131 . C130 H1301 119.0 no
C130 . C131 C132 119.9(4) yes
C130 . C131 C133 119.5(4) yes
C132 . C131 C133 120.6(4) yes
C131 . C132 H1321 110.2 no
C131 . C132 H1322 109.9 no
H1321 . C132 H1322 109.1 no
C131 . C132 H1323 109.8 no
H1321 . C132 H1323 108.0 no
H1322 . C132 H1323 109.7 no
C131 . C133 C134 120.5(4) yes
C131 . C133 H1331 119.9 no
C134 . C133 H1331 119.6 no
C133 . C134 C135 120.0(4) yes
C133 . C134 C136 119.9(4) yes
C135 . C134 C136 120.2(4) yes
C134 . C135 H1351 110.7 no
C134 . C135 H1352 110.9 no
H1351 . C135 H1352 107.7 no
C134 . C135 H1353 111.1 no
H1351 . C135 H1353 108.0 no
H1352 . C135 H1353 108.3 no
C129 . C136 C134 120.1(3) yes
C129 . C136 H1361 119.9 no
C134 . C136 H1361 120.1 no
P103 . C137 C138 111.8(2) yes
P103 . C137 C139 110.2(3) yes
C138 . C137 C139 109.7(3) yes
P103 . C137 H1371 109.4 no
C138 . C137 H1371 106.8 no
C139 . C137 H1371 108.9 no
C137 . C138 H1381 109.2 no
C137 . C138 H1382 109.6 no
H1381 . C138 H1382 109.5 no
C137 . C138 H1383 109.9 no
H1381 . C138 H1383 109.3 no
H1382 . C138 H1383 109.4 no
C137 . C139 H1391 111.2 no
C137 . C139 H1392 110.4 no
H1391 . C139 H1392 108.1 no
C137 . C139 H1393 110.5 no
H1391 . C139 H1393 108.4 no
H1392 . C139 H1393 108.1 no
P103 . C140 C141 112.0(3) yes
P103 . C140 C142 109.8(3) yes
C141 . C140 C142 110.2(4) yes
P103 . C140 H1401 108.1 no
C141 . C140 H1401 108.5 no
C142 . C140 H1401 108.1 no
C140 . C141 H1411 109.6 no
C140 . C141 H1412 110.5 no
H1411 . C141 H1412 109.1 no
C140 . C141 H1413 108.8 no
H1411 . C141 H1413 108.5 no
H1412 . C141 H1413 110.3 no
C140 . C142 H1421 109.5 no
C140 . C142 H1422 110.5 no
H1421 . C142 H1422 109.0 no
C140 . C142 H1423 109.8 no
H1421 . C142 H1423 108.9 no
H1422 . C142 H1423 109.1 no
C123 . C225 H2251 109.2 no
C123 . C225 H2252 109.7 no
H2251 . C225 H2252 109.5 no
C123 . C225 H2253 109.4 no
H2251 . C225 H2253 109.5 no
H2252 . C225 H2253 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 Ti1 . 2.2533(7) yes
Ni1 Cl1 . 2.2198(10) yes
Ni1 P1 . 2.2071(10) yes
Ni1 P2 . 2.2053(10) yes
Ni101 Ti101 . 2.2530(7) yes
Ni101 Cl101 . 2.2177(10) yes
Ni101 P101 . 2.1992(10) yes
Ni101 P102 . 2.2064(10) yes
Ti1 P1 . 2.6556(10) yes
Ti1 P2 . 2.6666(10) yes
Ti1 P3 . 2.5901(10) yes
Ti1 N1 . 1.996(3) yes
Ti1 N2 . 1.988(3) yes
Ti1 N3 . 1.962(3) yes
Ti101 P101 . 2.6566(10) yes
Ti101 P102 . 2.6564(10) yes
Ti101 P103 . 2.5731(10) yes
Ti101 N101 . 1.985(3) yes
Ti101 N102 . 1.993(3) yes
Ti101 N103 . 1.966(3) yes
P1 N1 . 1.678(3) yes
P1 C9 . 1.855(4) yes
P1 C12 . 1.859(4) yes
P2 N2 . 1.678(3) yes
P2 C23 . 1.860(4) yes
P2 C26 . 1.846(3) yes
P3 N3 . 1.684(3) yes
P3 C37 . 1.861(3) yes
P3 C40 . 1.862(4) yes
P101 N101 . 1.675(3) yes
P101 C109 . 1.843(4) yes
P101 C112 . 1.857(4) yes
P102 N102 . 1.677(3) yes
P102 C123 . 1.850(4) yes
P102 C126 . 1.847(4) yes
P103 N103 . 1.686(3) yes
P103 C137 . 1.862(4) yes
P103 C140 . 1.864(4) yes
O1 C43 2_665 1.390(4) yes
O1 C43 . 1.390(4) yes
O1 C45 2_665 1.393(5) yes
O1 C45 . 1.393(5) yes
N1 C1 . 1.414(4) yes
N2 C15 . 1.413(4) yes
N3 C29 . 1.412(4) yes
N101 C101 . 1.417(4) yes
N102 C115 . 1.414(4) yes
N103 C129 . 1.406(4) yes
C1 C2 . 1.395(5) yes
C1 C8 . 1.396(5) yes
C2 C3 . 1.390(5) yes
C2 H21 . 0.925 no
C3 C4 . 1.506(6) yes
C3 C5 . 1.389(6) yes
C4 H41 . 0.964 no
C4 H42 . 0.953 no
C4 H43 . 0.960 no
C5 C6 . 1.391(6) yes
C5 H51 . 0.934 no
C6 C7 . 1.507(5) yes
C6 C8 . 1.390(5) yes
C7 H71 . 0.961 no
C7 H72 . 0.949 no
C7 H73 . 0.947 no
C8 H81 . 0.931 no
C9 C10 . 1.518(6) yes
C9 C11 . 1.534(5) yes
C9 H91 . 0.977 no
C10 H101 . 0.963 no
C10 H102 . 0.966 no
C10 H103 . 0.960 no
C11 H111 . 0.961 no
C11 H112 . 0.964 no
C11 H113 . 0.963 no
C12 C13 . 1.532(5) yes
C12 C14 . 1.533(5) yes
C12 H121 . 0.979 no
C13 H131 . 0.954 no
C13 H132 . 0.954 no
C13 H133 . 0.960 no
C14 H141 . 0.958 no
C14 H142 . 0.963 no
C14 H143 . 0.955 no
C15 C16 . 1.395(5) yes
C15 C22 . 1.395(5) yes
C16 C17 . 1.395(5) yes
C16 H161 . 0.933 no
C17 C18 . 1.507(5) yes
C17 C19 . 1.383(6) yes
C18 H181 . 0.958 no
C18 H182 . 0.965 no
C18 H183 . 0.961 no
C19 C20 . 1.387(6) yes
C19 H191 . 0.938 no
C20 C21 . 1.502(6) yes
C20 C22 . 1.400(5) yes
C21 H211 . 0.952 no
C21 H212 . 0.958 no
C21 H213 . 0.958 no
C22 H221 . 0.931 no
C23 C24 . 1.529(6) yes
C23 C25 . 1.495(6) yes
C23 H231 . 1.001 no
C24 H241 . 0.957 no
C24 H242 . 0.956 no
C24 H243 . 0.963 no
C25 H251 . 0.977 no
C25 H252 . 0.979 no
C25 H253 . 0.982 no
C26 C27 . 1.515(5) yes
C26 C28 . 1.525(5) yes
C26 H261 . 0.976 no
C27 H271 . 0.960 no
C27 H272 . 0.955 no
C27 H273 . 0.966 no
C28 H281 . 0.963 no
C28 H282 . 0.960 no
C28 H283 . 0.963 no
C29 C30 . 1.397(5) yes
C29 C36 . 1.397(5) yes
C30 C31 . 1.387(5) yes
C30 H301 . 0.938 no
C31 C32 . 1.503(5) yes
C31 C33 . 1.393(6) yes
C32 H321 . 0.952 no
C32 H322 . 0.962 no
C32 H323 . 0.963 no
C33 C34 . 1.386(5) yes
C33 H331 . 0.941 no
C34 C35 . 1.512(5) yes
C34 C36 . 1.394(5) yes
C35 H351 . 0.953 no
C35 H352 . 0.946 no
C35 H353 . 0.954 no
C36 H361 . 0.932 no
C37 C38 . 1.529(5) yes
C37 C39 . 1.527(5) yes
C37 H371 . 0.987 no
C38 H381 . 0.963 no
C38 H382 . 0.976 no
C38 H383 . 0.965 no
C39 H391 . 0.958 no
C39 H392 . 0.961 no
C39 H393 . 0.961 no
C40 C41 . 1.519(5) yes
C40 C42 . 1.531(5) yes
C40 H401 . 0.972 no
C41 H411 . 0.956 no
C41 H412 . 0.966 no
C41 H413 . 0.956 no
C42 H421 . 0.969 no
C42 H422 . 0.964 no
C42 H423 . 0.960 no
C43 C44 . 1.529(4) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C44 H443 . 0.950 no
C44 C45 . 1.527(4) yes
C44 H444 . 0.950 no
C44 H445 . 0.950 no
C44 H446 . 0.950 no
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C101 C102 . 1.395(5) yes
C101 C108 . 1.388(5) yes
C102 C103 . 1.389(6) yes
C102 H1021 . 0.928 no
C103 C104 . 1.500(6) yes
C103 C105 . 1.389(7) yes
C104 H1041 . 0.961 no
C104 H1042 . 0.958 no
C104 H1043 . 0.953 no
C105 C106 . 1.379(7) yes
C105 H1051 . 0.933 no
C106 C107 . 1.507(8) yes
C106 C108 . 1.394(6) yes
C107 H1071 . 0.961 no
C107 H1072 . 0.962 no
C107 H1073 . 0.967 no
C108 H1081 . 0.938 no
C109 C110 . 1.522(6) yes
C109 C111 . 1.538(6) yes
C109 H1091 . 0.982 no
C110 H1101 . 0.954 no
C110 H1102 . 0.956 no
C110 H1103 . 0.959 no
C111 H1111 . 0.963 no
C111 H1112 . 0.967 no
C111 H1113 . 0.962 no
C112 C113 . 1.529(6) yes
C112 C114 . 1.533(6) yes
C112 H1121 . 0.971 no
C113 H1131 . 0.962 no
C113 H1132 . 0.960 no
C113 H1133 . 0.965 no
C114 H1141 . 0.966 no
C114 H1142 . 0.965 no
C114 H1143 . 0.970 no
C115 C116 . 1.397(5) yes
C115 C122 . 1.393(5) yes
C116 C117 . 1.397(5) yes
C116 H1161 . 0.937 no
C117 C118 . 1.512(6) yes
C117 C119 . 1.378(6) yes
C118 H1181 . 0.946 no
C118 H1182 . 0.951 no
C118 H1183 . 0.960 no
C119 C120 . 1.386(6) yes
C119 H1191 . 0.935 no
C120 C121 . 1.506(7) yes
C120 C122 . 1.396(5) yes
C121 H1211 . 0.954 no
C121 H1212 . 0.957 no
C121 H1213 . 0.958 no
C122 H1221 . 0.930 no
C123 C124 . 1.524(6) yes
C123 C225 . 1.42(2) yes
C123 H1232 . 0.950 no
C123 C124 . 1.524(6) yes
C123 C125 . 1.494(7) yes
C123 H1231 . 0.950 no
C124 H1241 . 0.960 no
C124 H1242 . 0.957 no
C124 H1243 . 0.960 no
C125 H1251 . 0.950 no
C125 H1252 . 0.950 no
C125 H1253 . 0.950 no
C126 C127 . 1.507(5) yes
C126 C128 . 1.525(5) yes
C126 H1261 . 0.976 no
C127 H1271 . 0.963 no
C127 H1272 . 0.955 no
C127 H1273 . 0.961 no
C128 H1281 . 0.967 no
C128 H1282 . 0.955 no
C128 H1283 . 0.958 no
C129 C130 . 1.399(5) yes
C129 C136 . 1.400(5) yes
C130 C131 . 1.384(5) yes
C130 H1301 . 0.923 no
C131 C132 . 1.509(5) yes
C131 C133 . 1.382(6) yes
C132 H1321 . 0.962 no
C132 H1322 . 0.956 no
C132 H1323 . 0.969 no
C133 C134 . 1.398(5) yes
C133 H1331 . 0.941 no
C134 C135 . 1.510(6) yes
C134 C136 . 1.388(5) yes
C135 H1351 . 0.951 no
C135 H1352 . 0.948 no
C135 H1353 . 0.955 no
C136 H1361 . 0.928 no
C137 C138 . 1.523(6) yes
C137 C139 . 1.526(6) yes
C137 H1371 . 0.978 no
C138 H1381 . 0.963 no
C138 H1382 . 0.968 no
C138 H1383 . 0.962 no
C139 H1391 . 0.962 no
C139 H1392 . 0.964 no
C139 H1393 . 0.954 no
C140 C141 . 1.527(6) yes
C140 C142 . 1.528(6) yes
C140 H1401 . 0.982 no
C141 H1411 . 0.957 no
C141 H1412 . 0.958 no
C141 H1413 . 0.955 no
C142 H1421 . 0.962 no
C142 H1422 . 0.956 no
C142 H1423 . 0.958 no
C225 H2251 . 0.950 no
C225 H2252 . 0.950 no
C225 H2253 . 0.950 no
loop_
_oxford_twin_element_scale_factors
0.7588(15)
0.2412(15)
