#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:14:09 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/44/7704491.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_7704491
loop_
_publ_author_name
'Xing, Xiujing'
'Zhang, Shaoguang'
'Thierer, Laura M.'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Tomson, Neil C.'
_publ_section_title
;
 Reversible nickel-metallacycle formation with a phosphinimine-based
 pincer ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7796
_journal_page_last               7806
_journal_paper_doi               10.1039/d0dt01118e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C43.4 H38.5 Cl0.1 N3 Ni O0.9 P2, 2(C4 H8 O)'
_chemical_formula_sum            'C51.4 H54.5 Cl0.1 N3 Ni O2.9 P2'
_chemical_formula_weight         884.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                100.184(2)
_cell_angle_beta                 93.978(2)
_cell_angle_gamma                102.322(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5572(6)
_cell_length_b                   11.7407(6)
_cell_length_c                   16.9501(8)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.562
_cell_measurement_theta_min      3.214
_cell_volume                     2197.81(19)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Mercury 4.2.0 (Macrae et al., 2008)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+2.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                8500
_reflns_number_total             10118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01118e2.cif
_cod_data_source_block           3366
_cod_depositor_comments
'Adding full bibliography for 7704491--7704494.cif.'
_cod_original_formula_sum        'C51.40 H54.50 Cl0.10 N3 Ni O2.90 P2'
_cod_database_code               7704491
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.871
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.26344(2) 0.68902(2) 0.72694(2) 0.00929(6) Uani 1 1 d . . . . .
Cl1 Cl 0.2395(13) 0.4887(8) 0.7110(7) 0.025(3) Uani 0.1 1 d . . P A 2
P1 P 0.33798(4) 0.62415(4) 0.56177(3) 0.00887(10) Uani 1 1 d . . . . .
P2 P 0.34307(4) 0.63084(4) 0.89105(3) 0.00991(10) Uani 1 1 d . . . . .
O1 O 0.2627(3) 0.5267(2) 0.7077(2) 0.0111(6) Uani 0.9 1 d . . P A 1
O2 O 0.72549(15) 0.57822(15) 0.77261(11) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.61091(17) 0.90192(15) 0.68832(10) 0.0363(4) Uani 1 1 d . . . . .
N1 N 0.26328(14) 0.70214(14) 0.61695(9) 0.0111(3) Uani 1 1 d . . . . .
N2 N 0.23303(14) 0.83911(13) 0.74389(9) 0.0108(3) Uani 1 1 d . . . . .
N3 N 0.28198(14) 0.71154(13) 0.84146(9) 0.0109(3) Uani 1 1 d . . . . .
C1 C 0.22801(16) 0.80568(16) 0.60269(11) 0.0108(4) Uani 1 1 d . . . . .
C2 C 0.19836(17) 0.83025(17) 0.52754(11) 0.0132(4) Uani 1 1 d . . . . .
H2 H 0.200209 0.774237 0.480035 0.016 Uiso 1 1 calc R . . . .
C3 C 0.16595(18) 0.93635(18) 0.52134(12) 0.0166(4) Uani 1 1 d . . . . .
H3 H 0.145375 0.952495 0.469870 0.020 Uiso 1 1 calc R . . . .
C4 C 0.16394(18) 1.01813(18) 0.59077(12) 0.0174(4) Uani 1 1 d . . . . .
H4 H 0.145540 1.092086 0.586591 0.021 Uiso 1 1 calc R . . . .
C5 C 0.18861(17) 0.99298(17) 0.66659(12) 0.0149(4) Uani 1 1 d . . . . .
H5 H 0.187179 1.050170 0.713555 0.018 Uiso 1 1 calc R . . . .
C6 C 0.21561(16) 0.88407(16) 0.67452(11) 0.0109(4) Uani 1 1 d . . . . .
C7 C 0.20262(16) 0.87595(16) 0.82018(11) 0.0103(4) Uani 1 1 d . . . . .
C8 C 0.14421(16) 0.96658(16) 0.84750(12) 0.0125(4) Uani 1 1 d . . . . .
H8 H 0.122427 1.013739 0.811396 0.015 Uiso 1 1 calc R . . . .
C9 C 0.11797(17) 0.98784(17) 0.92707(12) 0.0140(4) Uani 1 1 d . . . . .
H9 H 0.078766 1.049690 0.944413 0.017 Uiso 1 1 calc R . . . .
C10 C 0.14780(17) 0.92087(17) 0.98117(12) 0.0140(4) Uani 1 1 d . . . . .
H10 H 0.131300 0.937811 1.035592 0.017 Uiso 1 1 calc R . . . .
C11 C 0.20253(16) 0.82789(16) 0.95497(11) 0.0121(4) Uani 1 1 d . . . . .
H11 H 0.220939 0.779757 0.991403 0.015 Uiso 1 1 calc R . . . .
C12 C 0.23031(16) 0.80513(16) 0.87604(11) 0.0104(4) Uani 1 1 d . . . . .
C13 C 0.39579(16) 0.69320(16) 0.48079(11) 0.0107(4) Uani 1 1 d . . . . .
C14 C 0.47243(17) 0.80636(17) 0.50051(12) 0.0142(4) Uani 1 1 d . . . . .
H14 H 0.488674 0.847620 0.555023 0.017 Uiso 1 1 calc R . . . .
C15 C 0.52450(18) 0.85798(18) 0.44029(13) 0.0178(4) Uani 1 1 d . . . . .
H15 H 0.576285 0.934867 0.453507 0.021 Uiso 1 1 calc R . . . .
C16 C 0.5011(2) 0.79747(19) 0.36063(13) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.537560 0.832747 0.319535 0.028 Uiso 1 1 calc R . . . .
C17 C 0.4249(2) 0.68596(19) 0.34096(12) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.408579 0.645137 0.286350 0.026 Uiso 1 1 calc R . . . .
C18 C 0.37205(17) 0.63357(17) 0.40090(11) 0.0136(4) Uani 1 1 d . . . . .
H18 H 0.319717 0.556993 0.387272 0.016 Uiso 1 1 calc R . . . .
C19 C 0.25175(16) 0.47724(16) 0.51706(11) 0.0111(4) Uani 1 1 d . . . . .
C20 C 0.13830(17) 0.46675(18) 0.47873(12) 0.0160(4) Uani 1 1 d . . . . .
H20 H 0.108775 0.535845 0.476644 0.019 Uiso 1 1 calc R . . . .
C21 C 0.06851(18) 0.35534(19) 0.44363(13) 0.0193(4) Uani 1 1 d . . . . .
H21 H -0.008982 0.348262 0.417731 0.023 Uiso 1 1 calc R . . . .
C22 C 0.11136(18) 0.25436(18) 0.44619(13) 0.0192(4) Uani 1 1 d . . . . .
H22 H 0.063118 0.178189 0.422302 0.023 Uiso 1 1 calc R . . . .
C23 C 0.22454(18) 0.26441(18) 0.48358(12) 0.0175(4) Uani 1 1 d . . . . .
H23 H 0.254302 0.195180 0.484576 0.021 Uiso 1 1 calc R . . . .
C24 C 0.29468(17) 0.37570(17) 0.51966(11) 0.0135(4) Uani 1 1 d . . . . .
H24 H 0.371780 0.382388 0.546038 0.016 Uiso 1 1 calc R . . . .
C25 C 0.47000(16) 0.60984(17) 0.61757(11) 0.0127(4) Uani 1 1 d . . . . .
H25a H 0.518581 0.689051 0.642028 0.019 Uiso 1 1 calc GR . . . .
H25b H 0.515907 0.567415 0.581140 0.019 Uiso 1 1 calc GR . . . .
H25c H 0.447668 0.565242 0.660042 0.019 Uiso 1 1 calc GR . . . .
C26 C 0.42203(16) 0.71558(17) 0.98626(11) 0.0118(4) Uani 1 1 d . . . . .
C27 C 0.41084(18) 0.67570(18) 1.05859(12) 0.0166(4) Uani 1 1 d . . . . .
H27 H 0.354614 0.604470 1.060405 0.020 Uiso 1 1 calc R . . . .
C28 C 0.4823(2) 0.7407(2) 1.12815(12) 0.0226(5) Uani 1 1 d . . . . .
H28 H 0.475378 0.713170 1.177449 0.027 Uiso 1 1 calc R . . . .
C29 C 0.56350(19) 0.8450(2) 1.12605(13) 0.0211(4) Uani 1 1 d . . . . .
H29 H 0.612518 0.888501 1.173741 0.025 Uiso 1 1 calc R . . . .
C30 C 0.57354(18) 0.88620(19) 1.05439(13) 0.0192(4) Uani 1 1 d . . . . .
H30 H 0.628702 0.958354 1.053095 0.023 Uiso 1 1 calc R . . . .
C31 C 0.50293(18) 0.82189(18) 0.98487(12) 0.0167(4) Uani 1 1 d . . . . .
H31 H 0.509555 0.850257 0.935863 0.020 Uiso 1 1 calc R . . . .
C32 C 0.23919(17) 0.50379(16) 0.91007(11) 0.0134(4) Uani 1 1 d . . . . .
C33 C 0.11840(19) 0.50261(18) 0.90220(13) 0.0203(4) Uani 1 1 d . . . . .
H33 H 0.092582 0.569386 0.889338 0.024 Uiso 1 1 calc R . . . .
C34 C 0.0355(2) 0.4036(2) 0.91319(15) 0.0267(5) Uani 1 1 d . . . . .
H34 H -0.047093 0.402723 0.908201 0.032 Uiso 1 1 calc R . . . .
C35 C 0.0734(2) 0.3063(2) 0.93139(15) 0.0286(5) Uani 1 1 d . . . . .
H35 H 0.016642 0.238972 0.939433 0.034 Uiso 1 1 calc R . . . .
C36 C 0.1934(2) 0.30616(19) 0.93798(15) 0.0267(5) Uani 1 1 d . . . . .
H36 H 0.218694 0.238460 0.949635 0.032 Uiso 1 1 calc R . . . .
C37 C 0.27684(19) 0.40495(18) 0.92756(13) 0.0210(4) Uani 1 1 d . . . . .
H37 H 0.359292 0.405246 0.932328 0.025 Uiso 1 1 calc R . . . .
C38 C 0.45761(18) 0.57777(18) 0.83976(12) 0.0166(4) Uani 1 1 d . . . . .
H38a H 0.421416 0.519509 0.790808 0.025 Uiso 1 1 calc GR . . . .
H38b H 0.501317 0.540137 0.875305 0.025 Uiso 1 1 calc GR . . . .
H38c H 0.512681 0.644651 0.825156 0.025 Uiso 1 1 calc GR . . . .
C39 C 0.1547(2) 0.4527(2) 0.70216(12) 0.0110(4) Uani 0.9 1 d . . P A 1
C40 C 0.1464(2) 0.33102(19) 0.69934(14) 0.0166(4) Uani 0.9 1 d . . P A 1
H40 H 0.216751 0.301521 0.700479 0.020 Uiso 0.9 1 calc R . P A 1
C41 C 0.0357(2) 0.2531(2) 0.69487(15) 0.0219(5) Uani 0.9 1 d . . P A 1
H41 H 0.031579 0.171111 0.693682 0.026 Uiso 0.9 1 calc R . P A 1
C42 C -0.0682(2) 0.2935(2) 0.69215(14) 0.0206(5) Uani 0.9 1 d . . P A 1
H42 H -0.143495 0.239825 0.688446 0.025 Uiso 0.9 1 calc R . P A 1
C43 C -0.0608(2) 0.4130(2) 0.69489(14) 0.0206(5) Uani 0.9 1 d . . P A 1
H43 H -0.131557 0.441834 0.693335 0.025 Uiso 0.9 1 calc R . P A 1
C44 C 0.0489(2) 0.4916(2) 0.69989(14) 0.0168(5) Uani 0.9 1 d . . P A 1
H44 H 0.052018 0.573569 0.701806 0.020 Uiso 0.9 1 calc R . P A 1
C45 C 0.8022(3) 0.6003(2) 0.84572(16) 0.0386(6) Uani 1 1 d . . . . .
H45a H 0.856935 0.545712 0.841601 0.046 Uiso 1 1 calc R . . . .
H45b H 0.754864 0.587812 0.891233 0.046 Uiso 1 1 calc R . . . .
C46 C 0.8725(2) 0.7287(2) 0.85929(16) 0.0361(6) Uani 1 1 d . . . . .
H46a H 0.832434 0.782785 0.893107 0.043 Uiso 1 1 calc R . . . .
H46b H 0.954415 0.737786 0.885005 0.043 Uiso 1 1 calc R . . . .
C47 C 0.8735(2) 0.7521(2) 0.77396(15) 0.0319(5) Uani 1 1 d . . . . .
H47a H 0.881563 0.837652 0.773420 0.038 Uiso 1 1 calc R . . . .
H47b H 0.938585 0.724393 0.747067 0.038 Uiso 1 1 calc R . . . .
C48 C 0.7523(2) 0.6792(2) 0.73461(15) 0.0295(5) Uani 1 1 d . . . . .
H48a H 0.691288 0.726611 0.742646 0.035 Uiso 1 1 calc R . . . .
H48b H 0.754235 0.653187 0.675975 0.035 Uiso 1 1 calc R . . . .
C49 C 0.5574(2) 0.9279(2) 0.76048(15) 0.0324(6) Uani 1 1 d . . . . .
H49a H 0.509653 0.854205 0.773302 0.039 Uiso 1 1 calc R . . . .
H49b H 0.504888 0.983154 0.754983 0.039 Uiso 1 1 calc R . . . .
C50 C 0.6596(2) 0.9846(2) 0.82528(14) 0.0296(5) Uani 1 1 d . . . . .
H50a H 0.696155 0.924296 0.844803 0.036 Uiso 1 1 calc R . . . .
H50b H 0.634240 1.034110 0.871445 0.036 Uiso 1 1 calc R . . . .
C51 C 0.7433(3) 1.0596(3) 0.77974(17) 0.0521(8) Uani 1 1 d . . . . .
H51a H 0.827432 1.068011 0.800770 0.063 Uiso 1 1 calc R . . . .
H51b H 0.726923 1.139720 0.783852 0.063 Uiso 1 1 calc R . . . .
C52 C 0.7173(3) 0.9909(2) 0.69277(15) 0.0373(6) Uani 1 1 d . . . . .
H52a H 0.706804 1.044940 0.655528 0.045 Uiso 1 1 calc R . . . .
H52b H 0.784081 0.953895 0.677686 0.045 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 94.94(11) . . ?
O1 Ni1 N3 96.06(11) . . ?
N1 Ni1 Cl1 98.7(3) . . ?
N1 Ni1 N3 167.38(7) . . ?
N2 Ni1 Cl1 162.1(4) . . ?
N2 Ni1 O1 169.10(11) . . ?
N2 Ni1 N1 85.48(7) . . ?
N2 Ni1 N3 84.90(7) . . ?
N3 Ni1 Cl1 92.9(3) . . ?
N1 P1 C13 112.90(8) . . ?
N1 P1 C19 112.75(9) . . ?
N1 P1 C25 111.98(9) . . ?
C19 P1 C13 107.41(8) . . ?
C25 P1 C13 102.99(9) . . ?
C25 P1 C19 108.23(9) . . ?
N3 P2 C26 111.86(8) . . ?
N3 P2 C32 113.41(9) . . ?
N3 P2 C38 111.73(9) . . ?
C32 P2 C26 108.51(9) . . ?
C38 P2 C26 103.14(9) . . ?
C38 P2 C32 107.59(9) . . ?
C39 O1 Ni1 115.3(2) . . ?
C45 O2 C48 109.31(18) . . ?
C52 O3 C49 107.93(18) . . ?
P1 N1 Ni1 117.36(9) . . ?
C1 N1 Ni1 112.02(12) . . ?
C1 N1 P1 127.56(13) . . ?
C6 N2 Ni1 115.20(12) . . ?
C7 N2 Ni1 113.91(12) . . ?
C7 N2 C6 128.78(16) . . ?
P2 N3 Ni1 124.06(9) . . ?
C12 N3 Ni1 110.65(12) . . ?
C12 N3 P2 125.24(13) . . ?
N1 C1 C6 113.65(16) . . ?
C2 C1 N1 125.97(17) . . ?
C2 C1 C6 120.22(17) . . ?
C1 C2 C3 120.57(18) . . ?
C4 C3 C2 119.56(18) . . ?
C3 C4 C5 120.66(18) . . ?
C4 C5 C6 120.86(18) . . ?
N2 C6 C1 113.10(16) . . ?
N2 C6 C5 129.26(17) . . ?
C5 C6 C1 117.64(17) . . ?
N2 C7 C8 129.28(17) . . ?
N2 C7 C12 113.02(16) . . ?
C8 C7 C12 117.60(17) . . ?
C9 C8 C7 120.61(18) . . ?
C10 C9 C8 121.35(17) . . ?
C9 C10 C11 119.22(17) . . ?
C12 C11 C10 120.61(17) . . ?
N3 C12 C7 113.35(16) . . ?
C11 C12 N3 126.05(17) . . ?
C11 C12 C7 120.55(17) . . ?
C14 C13 P1 118.53(14) . . ?
C18 C13 P1 121.55(14) . . ?
C18 C13 C14 119.79(17) . . ?
C15 C14 C13 119.81(18) . . ?
C14 C15 C16 120.09(19) . . ?
C17 C16 C15 120.18(19) . . ?
C16 C17 C18 120.15(19) . . ?
C17 C18 C13 119.97(18) . . ?
C20 C19 P1 117.91(14) . . ?
C24 C19 P1 122.34(15) . . ?
C24 C19 C20 119.75(17) . . ?
C21 C20 C19 119.94(18) . . ?
C22 C21 C20 120.25(19) . . ?
C21 C22 C23 120.03(19) . . ?
C22 C23 C24 120.10(19) . . ?
C23 C24 C19 119.92(18) . . ?
C27 C26 P2 122.93(15) . . ?
C27 C26 C31 119.56(18) . . ?
C31 C26 P2 117.38(14) . . ?
C28 C27 C26 119.66(19) . . ?
C29 C28 C27 120.43(19) . . ?
C28 C29 C30 120.13(19) . . ?
C31 C30 C29 119.77(19) . . ?
C30 C31 C26 120.42(19) . . ?
C33 C32 P2 118.48(15) . . ?
C33 C32 C37 120.02(18) . . ?
C37 C32 P2 121.38(15) . . ?
C34 C33 C32 119.9(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 120.5(2) . . ?
C35 C36 C37 120.0(2) . . ?
C36 C37 C32 119.7(2) . . ?
O1 C39 C40 119.6(2) . . ?
O1 C39 C44 122.8(2) . . ?
C44 C39 C40 117.6(2) . . ?
C41 C40 C39 120.6(2) . . ?
C42 C41 C40 120.9(2) . . ?
C43 C42 C41 118.9(2) . . ?
C42 C43 C44 120.7(2) . . ?
C43 C44 C39 121.3(2) . . ?
O2 C45 C46 107.2(2) . . ?
C47 C46 C45 102.4(2) . . ?
C48 C47 C46 101.8(2) . . ?
O2 C48 C47 106.43(19) . . ?
O3 C49 C50 105.5(2) . . ?
C49 C50 C51 100.9(2) . . ?
C50 C51 C52 104.1(2) . . ?
O3 C52 C51 107.0(2) . . ?
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 Cl1 2.274(9) . ?
Ni1 O1 1.873(3) . ?
Ni1 N1 1.8975(15) . ?
Ni1 N2 1.8467(15) . ?
Ni1 N3 1.9027(15) . ?
P1 N1 1.6140(16) . ?
P1 C13 1.8104(19) . ?
P1 C19 1.8005(19) . ?
P1 C25 1.7934(19) . ?
P2 N3 1.6086(16) . ?
P2 C26 1.8076(19) . ?
P2 C32 1.7972(19) . ?
P2 C38 1.7935(19) . ?
O1 C39 1.347(3) . ?
O2 C45 1.423(3) . ?
O2 C48 1.434(3) . ?
O3 C49 1.423(3) . ?
O3 C52 1.421(3) . ?
N1 C1 1.416(2) . ?
N2 C6 1.391(2) . ?
N2 C7 1.383(2) . ?
N3 C12 1.417(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.426(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.406(3) . ?
C7 C8 1.406(3) . ?
C7 C12 1.428(3) . ?
C8 C9 1.394(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.391(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.389(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.392(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.391(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.396(3) . ?
C27 C28 1.390(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.383(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.394(3) . ?
C33 C34 1.389(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.384(3) . ?
C36 C37 1.387(3) . ?
C39 C40 1.403(3) . ?
C39 C44 1.394(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.383(3) . ?
C42 C43 1.380(3) . ?
C43 C44 1.387(3) . ?
C45 C46 1.522(4) . ?
C46 C47 1.519(4) . ?
C47 C48 1.515(3) . ?
C49 C50 1.506(3) . ?
C50 C51 1.513(4) . ?
C51 C52 1.526(4) . ?
