#------------------------------------------------------------------------------
#$Date: 2023-11-17 02:05:26 +0200 (Fri, 17 Nov 2023) $
#$Revision: 287663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714490.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_7714490
loop_
_publ_author_name
'Mani, Ganesan'
'Gupta, Rohit'
'Kumar, Ashok'
_publ_section_title
;
 Dipyrromethane-Diphosphine: The effect of meso substituents on the
 formation of nickel complexes and on their performance in the transfer
 hydrogenation of ketones
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03163B
_journal_year                    2023
_chemical_formula_sum            'C47 H40 Cl2 N2 Ni P2'
_chemical_formula_weight         824.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4431(7)
_cell_length_b                   15.2942(6)
_cell_length_c                   17.7753(7)
_cell_measurement_reflns_used    83247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.087
_cell_measurement_theta_min      1.904
_cell_volume                     4068.9(3)
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            83247
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.087
_diffrn_reflns_theta_min         1.904
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6896
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+1.8519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6557
_reflns_number_total             8944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03163b2.cif
_cod_data_source_block           L1NiCl2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714490
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
C1 C -0.96474(16) 0.14434(16) 1.05498(15) 0.0470(6) Uani 1 1 d . . . . .
H01C H -0.938652 0.108078 1.099576 0.056 Uiso 1 1 calc R U . . .
H01D H -1.029042 0.143591 1.048036 0.056 Uiso 1 1 calc R U . . .
C2 C -0.94311(15) 0.10549(15) 0.98482(15) 0.0428(5) Uani 1 1 d . . . . .
C3 C -0.99567(16) 0.08658(18) 0.91335(16) 0.0520(6) Uani 1 1 d . . . . .
H018 H -1.057299 0.093815 0.897733 0.062 Uiso 1 1 calc R U . . .
C4 C -0.94077(16) 0.05409(17) 0.86687(15) 0.0465(6) Uani 1 1 d . . . . .
H00U H -0.959778 0.036525 0.815335 0.056 Uiso 1 1 calc R U . . .
C5 C -0.85457(15) 0.05303(15) 0.91113(13) 0.0382(5) Uani 1 1 d . . . . .
C6 C -0.76928(14) 0.01668(15) 0.89433(13) 0.0374(5) Uani 1 1 d . . . . .
C7 C -0.75221(15) -0.07830(15) 0.92535(14) 0.0404(5) Uani 1 1 d . . . . .
C8 C -0.78528(18) -0.10892(17) 0.98612(16) 0.0520(6) Uani 1 1 d . . . . .
H01G H -0.818554 -0.071620 1.009367 0.062 Uiso 1 1 calc R U . . .
C9 C -0.7698(2) -0.1942(2) 1.01307(19) 0.0680(8) Uani 1 1 d . . . . .
H01W H -0.792735 -0.213397 1.053870 0.082 Uiso 1 1 calc R U . . .
C10 C -0.7206(2) -0.25000(19) 0.9795(2) 0.0706(9) Uani 1 1 d . . . . .
H027 H -0.710657 -0.307308 0.997014 0.085 Uiso 1 1 calc R U . . .
C11 C -0.6865(2) -0.22046(19) 0.9201(2) 0.0687(9) Uani 1 1 d . . . . .
H029 H -0.652715 -0.257850 0.897454 0.082 Uiso 1 1 calc R U . . .
C12 C -0.70174(18) -0.13571(17) 0.89342(18) 0.0554(7) Uani 1 1 d . . . . .
H01F H -0.677627 -0.116778 0.853194 0.067 Uiso 1 1 calc R U . . .
C13 C -0.78014(16) 0.01789(16) 0.80529(14) 0.0428(6) Uani 1 1 d . . . . .
C14 C -0.83712(19) -0.0409(2) 0.75760(16) 0.0619(8) Uani 1 1 d . . . . .
H01Y H -0.869733 -0.080504 0.779300 0.074 Uiso 1 1 calc R U . . .
C15 C -0.8459(2) -0.0412(3) 0.67794(18) 0.0766(10) Uani 1 1 d . . . . .
H02D H -0.885281 -0.080132 0.646867 0.092 Uiso 1 1 calc R U . . .
C16 C -0.7977(2) 0.0148(2) 0.64464(17) 0.0749(9) Uani 1 1 d . . . . .
H02C H -0.802649 0.013015 0.591446 0.090 Uiso 1 1 calc R U . . .
C17 C -0.7418(2) 0.0736(2) 0.69043(16) 0.0676(8) Uani 1 1 d . . . . .
H01S H -0.709460 0.112798 0.668101 0.081 Uiso 1 1 calc R U . . .
C18 C -0.73300(18) 0.07506(18) 0.77031(14) 0.0506(6) Uani 1 1 d . . . . .
H017 H -0.694619 0.115366 0.800660 0.061 Uiso 1 1 calc R U . . .
C19 C -0.68881(15) 0.07139(15) 0.93378(13) 0.0369(5) Uani 1 1 d . . . . .
C20 C -0.60015(16) 0.05047(16) 0.95349(14) 0.0456(6) Uani 1 1 d . . . . .
H00X H -0.576209 -0.004841 0.950503 0.055 Uiso 1 1 calc R U . . .
C21 C -0.55103(15) 0.12738(16) 0.97921(14) 0.0431(6) Uani 1 1 d . . . . .
H00K H -0.489195 0.131464 0.996171 0.052 Uiso 1 1 calc R U . . .
C22 C -0.60970(14) 0.19406(15) 0.97486(12) 0.0355(5) Uani 1 1 d . . . . .
C23 C -0.59520(16) 0.28541(15) 1.00503(13) 0.0388(5) Uani 1 1 d . . . . .
H01A H -0.629093 0.326000 0.967053 0.047 Uiso 1 1 calc R U . . .
H01B H -0.532426 0.300531 1.014668 0.047 Uiso 1 1 calc R U . . .
C24 C -0.54566(16) 0.23193(16) 1.16448(13) 0.0403(5) Uani 1 1 d . . . . .
C25 C -0.54814(17) 0.14096(17) 1.16437(15) 0.0487(6) Uani 1 1 d . . . . .
H01E H -0.594616 0.111470 1.130714 0.058 Uiso 1 1 calc R U . . .
C26 C -0.4807(2) 0.0943(2) 1.21484(17) 0.0604(7) Uani 1 1 d . . . . .
H01M H -0.482078 0.033525 1.214399 0.073 Uiso 1 1 calc R U . . .
C27 C -0.4122(2) 0.1373(2) 1.26531(17) 0.0687(9) Uani 1 1 d . . . . .
H01V H -0.367879 0.105688 1.299369 0.082 Uiso 1 1 calc R U . . .
C28 C -0.4095(2) 0.2272(2) 1.26528(17) 0.0684(9) Uani 1 1 d . . . . .
H023 H -0.363151 0.256250 1.299398 0.082 Uiso 1 1 calc R U . . .
C29 C -0.47506(18) 0.27441(19) 1.21510(15) 0.0548(7) Uani 1 1 d . . . . .
H01L H -0.472109 0.335144 1.215037 0.066 Uiso 1 1 calc R U . . .
C30 C -0.61840(16) 0.40592(16) 1.12840(14) 0.0457(6) Uani 1 1 d . . . . .
C31 C -0.5910(2) 0.47218(18) 1.0875(2) 0.0652(8) Uani 1 1 d . . . . .
H01R H -0.572919 0.459902 1.042428 0.078 Uiso 1 1 calc R U . . .
C32 C -0.5906(2) 0.5585(2) 1.1142(3) 0.0899(12) Uani 1 1 d . . . . .
H02A H -0.572413 0.603662 1.086542 0.108 Uiso 1 1 calc R U . . .
C33 C -0.6170(3) 0.5768(3) 1.1812(3) 0.0986(15) Uani 1 1 d . . . . .
H02E H -0.616922 0.634130 1.198543 0.118 Uiso 1 1 calc R U . . .
C34 C -0.6429(2) 0.5109(3) 1.2215(2) 0.0878(12) Uani 1 1 d . . . . .
H02M H -0.660124 0.523442 1.266944 0.105 Uiso 1 1 calc R U . . .
C35 C -0.6441(2) 0.4258(2) 1.19653(17) 0.0644(8) Uani 1 1 d . . . . .
H01U H -0.662129 0.381317 1.224980 0.077 Uiso 1 1 calc R U . . .
C36 C -0.9471(2) 0.2812(2) 1.16886(16) 0.0626(8) Uani 1 1 d . . . . .
C37 C -0.8901(3) 0.3340(3) 1.2193(2) 0.1050(15) Uani 1 1 d . . . . .
H02R H -0.839574 0.355981 1.206330 0.126 Uiso 1 1 calc R U . . .
C38 C -0.9072(4) 0.3556(4) 1.2911(3) 0.160(3) Uani 1 1 d . . . . .
H02Y H -0.868162 0.391437 1.325992 0.191 Uiso 1 1 calc R U . . .
C39 C -0.9818(6) 0.3233(5) 1.3086(3) 0.155(3) Uani 1 1 d . . . . .
H02W H -0.993124 0.336830 1.356284 0.186 Uiso 1 1 calc R U . . .
C40 C -1.0402(4) 0.2716(3) 1.2581(3) 0.133(2) Uani 1 1 d . . . . .
H030 H -1.091331 0.251034 1.270982 0.160 Uiso 1 1 calc R U . . .
C41 C -1.0236(3) 0.2496(2) 1.1880(2) 0.0871(12) Uani 1 1 d . . . . .
H02J H -1.063257 0.213866 1.153461 0.104 Uiso 1 1 calc R U . . .
C42 C -1.00570(16) 0.32416(17) 1.00806(15) 0.0472(6) Uani 1 1 d . . . . .
C43 C -1.0518(2) 0.3904(2) 1.0348(2) 0.0715(9) Uani 1 1 d . . . . .
H02H H -1.039917 0.403111 1.087536 0.086 Uiso 1 1 calc R U . . .
C44 C -1.1159(3) 0.4376(3) 0.9816(3) 0.1044(15) Uani 1 1 d . . . . .
H02U H -1.147724 0.481537 0.999150 0.125 Uiso 1 1 calc R U . . .
C45 C -1.1328(2) 0.4204(3) 0.9044(3) 0.1065(16) Uani 1 1 d . . . . .
H02P H -1.175989 0.452626 0.869761 0.128 Uiso 1 1 calc R U . . .
C46 C -1.0870(2) 0.3561(3) 0.8771(2) 0.0881(12) Uani 1 1 d . . . . .
H02K H -1.099080 0.344187 0.824253 0.106 Uiso 1 1 calc R U . . .
C47 C -1.02256(19) 0.3091(2) 0.92910(17) 0.0629(8) Uani 1 1 d . . . . .
H01X H -0.989927 0.266660 0.910656 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl -0.75674(5) 0.16963(5) 1.17199(4) 0.0646(2) Uani 1 1 d . . . . .
Cl2 Cl -0.80162(4) 0.34489(4) 0.97697(4) 0.05063(16) Uani 1 1 d . . . . .
N1 N -0.85696(13) 0.08472(13) 0.98283(12) 0.0391(4) Uani 1 1 d . . . . .
N2 N -0.69373(13) 0.16000(13) 0.94631(11) 0.0361(4) Uani 1 1 d . . . . .
Ni1 Ni -0.77831(2) 0.26554(2) 1.08034(2) 0.03575(9) Uani 1 1 d . . . . .
P1 P -0.92446(4) 0.25714(4) 1.07553(4) 0.04011(15) Uani 1 1 d . . . . .
P2 P -0.63203(4) 0.29265(4) 1.09596(3) 0.03543(14) Uani 1 1 d . . . . .
H1 H -0.8165(16) 0.0912(15) 1.0187(14) 0.034(7) Uiso 1 1 d . . . . .
H2 H -0.7386(15) 0.1862(15) 0.9393(13) 0.029(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 P1 113.89(17) . . ?
C2 C1 H01C 108.8 . . ?
P1 C1 H01C 108.8 . . ?
C2 C1 H01D 108.8 . . ?
P1 C1 H01D 108.8 . . ?
H01C C1 H01D 107.7 . . ?
C3 C2 N1 106.6(2) . . ?
C3 C2 C1 131.4(2) . . ?
N1 C2 C1 122.0(2) . . ?
C2 C3 C4 108.4(2) . . ?
C2 C3 H018 125.8 . . ?
C4 C3 H018 125.8 . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 H00U 126.1 . . ?
C3 C4 H00U 126.1 . . ?
C4 C5 N1 106.5(2) . . ?
C4 C5 C6 131.0(2) . . ?
N1 C5 C6 122.18(19) . . ?
C19 C6 C5 110.89(18) . . ?
C19 C6 C13 109.58(18) . . ?
C5 C6 C13 108.30(18) . . ?
C19 C6 C7 107.66(18) . . ?
C5 C6 C7 110.53(18) . . ?
C13 C6 C7 109.87(19) . . ?
C12 C7 C8 117.3(2) . . ?
C12 C7 C6 120.7(2) . . ?
C8 C7 C6 122.0(2) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H01G 119.3 . . ?
C9 C8 H01G 119.3 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H01W 120.0 . . ?
C8 C9 H01W 120.0 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H027 120.4 . . ?
C9 C10 H027 120.4 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H029 119.7 . . ?
C12 C11 H029 119.7 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H01F 119.3 . . ?
C7 C12 H01F 119.3 . . ?
C18 C13 C14 117.4(2) . . ?
C18 C13 C6 122.1(2) . . ?
C14 C13 C6 120.5(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H01Y 119.6 . . ?
C13 C14 H01Y 119.6 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H02D 119.5 . . ?
C14 C15 H02D 119.5 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H02C 120.4 . . ?
C17 C16 H02C 120.4 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H01S 119.8 . . ?
C18 C17 H01S 119.8 . . ?
C13 C18 C17 121.3(3) . . ?
C13 C18 H017 119.4 . . ?
C17 C18 H017 119.4 . . ?
C20 C19 N2 106.3(2) . . ?
C20 C19 C6 130.1(2) . . ?
N2 C19 C6 123.0(2) . . ?
C19 C20 C21 108.2(2) . . ?
C19 C20 H00X 125.9 . . ?
C21 C20 H00X 125.9 . . ?
C22 C21 C20 108.1(2) . . ?
C22 C21 H00K 126.0 . . ?
C20 C21 H00K 126.0 . . ?
C21 C22 N2 107.1(2) . . ?
C21 C22 C23 130.2(2) . . ?
N2 C22 C23 122.1(2) . . ?
C22 C23 P2 108.64(15) . . ?
C22 C23 H01A 110.0 . . ?
P2 C23 H01A 110.0 . . ?
C22 C23 H01B 110.0 . . ?
P2 C23 H01B 110.0 . . ?
H01A C23 H01B 108.3 . . ?
C29 C24 C25 119.0(2) . . ?
C29 C24 P2 121.44(19) . . ?
C25 C24 P2 119.53(19) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H01E 120.1 . . ?
C24 C25 H01E 120.1 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H01M 119.7 . . ?
C25 C26 H01M 119.7 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H01V 120.1 . . ?
C28 C27 H01V 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H023 119.8 . . ?
C29 C28 H023 119.8 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H01L 119.8 . . ?
C24 C29 H01L 119.8 . . ?
C31 C30 C35 119.3(3) . . ?
C31 C30 P2 124.1(2) . . ?
C35 C30 P2 116.5(2) . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H01R 120.3 . . ?
C32 C31 H01R 120.3 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H02A 119.8 . . ?
C31 C32 H02A 119.8 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H02E 120.1 . . ?
C32 C33 H02E 120.1 . . ?
C33 C34 C35 121.1(4) . . ?
C33 C34 H02M 119.5 . . ?
C35 C34 H02M 119.5 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 H01U 119.9 . . ?
C30 C35 H01U 119.9 . . ?
C37 C36 C41 119.7(3) . . ?
C37 C36 P1 119.1(3) . . ?
C41 C36 P1 121.2(3) . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H02R 119.9 . . ?
C38 C37 H02R 119.9 . . ?
C39 C38 C37 118.9(6) . . ?
C39 C38 H02Y 120.6 . . ?
C37 C38 H02Y 120.6 . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 H02W 119.3 . . ?
C40 C39 H02W 119.3 . . ?
C39 C40 C41 120.0(5) . . ?
C39 C40 H030 120.0 . . ?
C41 C40 H030 120.0 . . ?
C40 C41 C36 119.6(5) . . ?
C40 C41 H02J 120.2 . . ?
C36 C41 H02J 120.2 . . ?
C47 C42 C43 119.0(3) . . ?
C47 C42 P1 120.1(2) . . ?
C43 C42 P1 120.9(2) . . ?
C42 C43 C44 119.0(4) . . ?
C42 C43 H02H 120.5 . . ?
C44 C43 H02H 120.5 . . ?
C45 C44 C43 120.9(4) . . ?
C45 C44 H02U 119.5 . . ?
C43 C44 H02U 119.5 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H02P 119.7 . . ?
C46 C45 H02P 119.7 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H02K 120.4 . . ?
C47 C46 H02K 120.4 . . ?
C46 C47 C42 121.2(3) . . ?
C46 C47 H01X 119.4 . . ?
C42 C47 H01X 119.4 . . ?
C5 N1 C2 110.6(2) . . ?
C5 N1 H1 127.1(17) . . ?
C2 N1 H1 122.3(17) . . ?
C22 N2 C19 110.35(19) . . ?
C22 N2 H2 125.6(17) . . ?
C19 N2 H2 124.0(17) . . ?
Cl1 Ni1 Cl2 171.36(3) . . ?
Cl1 Ni1 P1 87.51(3) . . ?
Cl2 Ni1 P1 92.56(3) . . ?
Cl1 Ni1 P2 93.94(3) . . ?
Cl2 Ni1 P2 87.32(3) . . ?
P1 Ni1 P2 171.19(3) . . ?
C36 P1 C42 103.35(12) . . ?
C36 P1 C1 103.89(14) . . ?
C42 P1 C1 104.62(12) . . ?
C36 P1 Ni1 111.85(11) . . ?
C42 P1 Ni1 121.09(8) . . ?
C1 P1 Ni1 110.46(8) . . ?
C30 P2 C24 105.34(11) . . ?
C30 P2 C23 107.34(12) . . ?
C24 P2 C23 102.83(11) . . ?
C30 P2 Ni1 104.42(8) . . ?
C24 P2 Ni1 122.45(8) . . ?
C23 P2 Ni1 113.48(8) . . ?
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
C1 C2 1.492(3) . ?
C1 P1 1.840(3) . ?
C1 H01C 0.9700 . ?
C1 H01D 0.9700 . ?
C2 C3 1.360(4) . ?
C2 N1 1.377(3) . ?
C3 C4 1.412(4) . ?
C3 H018 0.9300 . ?
C4 C5 1.369(3) . ?
C4 H00U 0.9300 . ?
C5 N1 1.373(3) . ?
C5 C6 1.525(3) . ?
C6 C19 1.519(3) . ?
C6 C13 1.550(3) . ?
C6 C7 1.553(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.389(4) . ?
C8 H01G 0.9300 . ?
C9 C10 1.372(4) . ?
C9 H01W 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H027 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H029 0.9300 . ?
C12 H01F 0.9300 . ?
C13 C18 1.380(4) . ?
C13 C14 1.391(3) . ?
C14 C15 1.389(4) . ?
C14 H01Y 0.9300 . ?
C15 C16 1.362(5) . ?
C15 H02D 0.9300 . ?
C16 C17 1.367(4) . ?
C16 H02C 0.9300 . ?
C17 C18 1.393(4) . ?
C17 H01S 0.9300 . ?
C18 H017 0.9300 . ?
C19 C20 1.365(3) . ?
C19 N2 1.379(3) . ?
C20 C21 1.413(3) . ?
C20 H00X 0.9300 . ?
C21 C22 1.354(3) . ?
C21 H00K 0.9300 . ?
C22 N2 1.374(3) . ?
C22 C23 1.493(3) . ?
C23 P2 1.844(2) . ?
C23 H01A 0.9700 . ?
C23 H01B 0.9700 . ?
C24 C29 1.392(3) . ?
C24 C25 1.392(3) . ?
C24 P2 1.823(2) . ?
C25 C26 1.392(4) . ?
C25 H01E 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H01M 0.9300 . ?
C27 C28 1.375(4) . ?
C27 H01V 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H023 0.9300 . ?
C29 H01L 0.9300 . ?
C30 C31 1.374(4) . ?
C30 C35 1.398(4) . ?
C30 P2 1.822(2) . ?
C31 C32 1.402(4) . ?
C31 H01R 0.9300 . ?
C32 C33 1.379(6) . ?
C32 H02A 0.9300 . ?
C33 C34 1.354(6) . ?
C33 H02E 0.9300 . ?
C34 C35 1.374(4) . ?
C34 H02M 0.9300 . ?
C35 H01U 0.9300 . ?
C36 C37 1.357(5) . ?
C36 C41 1.395(5) . ?
C36 P1 1.816(3) . ?
C37 C38 1.404(6) . ?
C37 H02R 0.9300 . ?
C38 C39 1.358(9) . ?
C38 H02Y 0.9300 . ?
C39 C40 1.358(9) . ?
C39 H02W 0.9300 . ?
C40 C41 1.374(5) . ?
C40 H030 0.9300 . ?
C41 H02J 0.9300 . ?
C42 C47 1.382(4) . ?
C42 C43 1.388(4) . ?
C42 P1 1.823(2) . ?
C43 C44 1.391(5) . ?
C43 H02H 0.9300 . ?
C44 C45 1.357(6) . ?
C44 H02U 0.9300 . ?
C45 C46 1.369(6) . ?
C45 H02P 0.9300 . ?
C46 C47 1.381(4) . ?
C46 H02K 0.9300 . ?
C47 H01X 0.9300 . ?
Cl1 Ni1 2.1563(7) . ?
Cl2 Ni1 2.1569(6) . ?
N1 H1 0.78(2) . ?
N2 H2 0.78(2) . ?
Ni1 P1 2.2411(7) . ?
Ni1 P2 2.2457(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.78(2) 2.91(2) 3.581(2) 145(2) . yes
N2 H2 Cl2 0.78(2) 2.76(2) 3.394(2) 140(2) . yes
C23 H01A Cl2 0.97 2.73 3.233(2) 113.0 . yes
N1 H1 Cl1 0.78(2) 2.91(2) 3.581(2) 145(2) . yes
N2 H2 Cl2 0.78(2) 2.76(2) 3.394(2) 140(2) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -108.0(3) . . . . ?
P1 C1 C2 N1 69.2(3) . . . . ?
N1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 177.3(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C3 C4 C5 C6 173.3(2) . . . . ?
C4 C5 C6 C19 147.4(3) . . . . ?
N1 C5 C6 C19 -39.9(3) . . . . ?
C4 C5 C6 C13 27.1(3) . . . . ?
N1 C5 C6 C13 -160.1(2) . . . . ?
C4 C5 C6 C7 -93.3(3) . . . . ?
N1 C5 C6 C7 79.5(3) . . . . ?
C19 C6 C7 C12 -83.3(3) . . . . ?
C5 C6 C7 C12 155.4(2) . . . . ?
C13 C6 C7 C12 36.0(3) . . . . ?
C19 C6 C7 C8 95.9(3) . . . . ?
C5 C6 C7 C8 -25.4(3) . . . . ?
C13 C6 C7 C8 -144.9(2) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C6 C7 C8 C9 179.7(2) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C8 C7 C12 C11 1.2(4) . . . . ?
C6 C7 C12 C11 -179.6(2) . . . . ?
C19 C6 C13 C18 -11.7(3) . . . . ?
C5 C6 C13 C18 109.4(3) . . . . ?
C7 C6 C13 C18 -129.8(2) . . . . ?
C19 C6 C13 C14 166.8(2) . . . . ?
C5 C6 C13 C14 -72.1(3) . . . . ?
C7 C6 C13 C14 48.7(3) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C6 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C6 C13 C18 C17 178.2(2) . . . . ?
C16 C17 C18 C13 -0.1(5) . . . . ?
C5 C6 C19 C20 158.6(2) . . . . ?
C13 C6 C19 C20 -81.9(3) . . . . ?
C7 C6 C19 C20 37.6(3) . . . . ?
C5 C6 C19 N2 -31.4(3) . . . . ?
C13 C6 C19 N2 88.1(2) . . . . ?
C7 C6 C19 N2 -152.4(2) . . . . ?
N2 C19 C20 C21 0.8(3) . . . . ?
C6 C19 C20 C21 172.1(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 N2 -0.6(3) . . . . ?
C20 C21 C22 C23 170.2(2) . . . . ?
C21 C22 C23 P2 -100.8(3) . . . . ?
N2 C22 C23 P2 68.8(2) . . . . ?
C29 C24 C25 C26 0.4(4) . . . . ?
P2 C24 C25 C26 177.92(19) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C25 C24 C29 C28 -1.2(4) . . . . ?
P2 C24 C29 C28 -178.7(2) . . . . ?
C35 C30 C31 C32 -0.9(4) . . . . ?
P2 C30 C31 C32 174.2(2) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
P2 C30 C35 C34 -174.7(2) . . . . ?
C41 C36 C37 C38 1.1(6) . . . . ?
P1 C36 C37 C38 178.3(4) . . . . ?
C36 C37 C38 C39 -0.4(8) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C36 -0.5(6) . . . . ?
C37 C36 C41 C40 -0.6(5) . . . . ?
P1 C36 C41 C40 -177.8(3) . . . . ?
C47 C42 C43 C44 2.4(5) . . . . ?
P1 C42 C43 C44 -177.3(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C46 0.0(7) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C46 C47 C42 2.0(5) . . . . ?
C43 C42 C47 C46 -3.0(5) . . . . ?
P1 C42 C47 C46 176.7(3) . . . . ?
C4 C5 N1 C2 0.2(3) . . . . ?
C6 C5 N1 C2 -174.1(2) . . . . ?
C3 C2 N1 C5 0.0(3) . . . . ?
C1 C2 N1 C5 -177.8(2) . . . . ?
C21 C22 N2 C19 1.1(3) . . . . ?
C23 C22 N2 C19 -170.61(19) . . . . ?
C20 C19 N2 C22 -1.1(3) . . . . ?
C6 C19 N2 C22 -173.2(2) . . . . ?
C37 C36 P1 C42 -104.8(3) . . . . ?
C41 C36 P1 C42 72.4(3) . . . . ?
C37 C36 P1 C1 146.2(3) . . . . ?
C41 C36 P1 C1 -36.6(3) . . . . ?
C37 C36 P1 Ni1 27.0(3) . . . . ?
C41 C36 P1 Ni1 -155.8(2) . . . . ?
C47 C42 P1 C36 -165.6(2) . . . . ?
C43 C42 P1 C36 14.0(3) . . . . ?
C47 C42 P1 C1 -57.2(2) . . . . ?
C43 C42 P1 C1 122.5(2) . . . . ?
C47 C42 P1 Ni1 68.2(2) . . . . ?
C43 C42 P1 Ni1 -112.1(2) . . . . ?
C2 C1 P1 C36 -172.92(19) . . . . ?
C2 C1 P1 C42 79.0(2) . . . . ?
C2 C1 P1 Ni1 -52.8(2) . . . . ?
C31 C30 P2 C24 112.9(2) . . . . ?
C35 C30 P2 C24 -71.9(2) . . . . ?
C31 C30 P2 C23 3.9(3) . . . . ?
C35 C30 P2 C23 179.04(19) . . . . ?
C31 C30 P2 Ni1 -116.9(2) . . . . ?
C35 C30 P2 Ni1 58.3(2) . . . . ?
C29 C24 P2 C30 -14.2(2) . . . . ?
C25 C24 P2 C30 168.3(2) . . . . ?
C29 C24 P2 C23 98.1(2) . . . . ?
C25 C24 P2 C23 -79.4(2) . . . . ?
C29 C24 P2 Ni1 -132.91(19) . . . . ?
C25 C24 P2 Ni1 49.6(2) . . . . ?
C22 C23 P2 C30 -177.31(15) . . . . ?
C22 C23 P2 C24 71.88(18) . . . . ?
C22 C23 P2 Ni1 -62.46(17) . . . . ?
