#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:50:48 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063512.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_7063512
loop_
_publ_author_name
'López-Robledo, Luis E.'
'Ortiz-Fuentes, Evelin E.'
'Rufino-Felipe, Ernesto'
'Serrano-García, Juan S.'
'Arenaza-Corona, Antonino'
'Hernandez-Ortega, Simón'
'Valdés, Hugo'
'Gonzalez-Sebastian, Lucero'
'Reyes-Márquez, Viviana'
'Morales-Morales, David'
_publ_section_title
;
 Naphthyl and biphenyl para-substituted POCOP-Ni(ii) pincer complexes as
 efficient catalysts in C--S cross-coupling reactions
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3426
_journal_page_last               3435
_journal_paper_doi               10.1039/D4NJ03776F
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C73 H98 Cl2 Ni2 O8 P4'
_chemical_formula_weight         1415.71
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-14 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0438(2)
_cell_length_b                   28.5592(10)
_cell_length_c                   16.4261(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.49
_cell_volume                     3680.20(19)
_computing_cell_refinement       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2018)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2018 (Bruker, 2015)'
_diffrn_ambient_temperature      199(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture κ-geometry diffractometer 208039-01'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         2.489
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6862
_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            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0502
_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)+(0.0322P)²+4.9014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4955
_reflns_number_total             6769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03776f2.cif
_cod_data_source_block           compound2b
_cod_depositor_comments
'Adding full bibliography for 7063510--7063512.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063512
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.929
_exptl_absorpt_special_details
; 
 The following wavelength and cell were deduced by SADABS from the 
 direction cosines etc. They are given here for emergency use only: 
 CELL 0.71104    8.051   28.568   16.440   90.029  102.748   89.983 
;
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
Ni1 Ni 0.14811(5) 0.64281(2) 0.61640(2) 0.03060(12) Uani 1 1 d . . . . .
Cl1 Cl -0.01299(12) 0.70288(3) 0.56447(6) 0.0507(2) Uani 1 1 d . . . . .
P1 P 0.13826(11) 0.65111(3) 0.74800(5) 0.0393(2) Uani 1 1 d . . . . .
P2 P 0.19481(10) 0.61567(3) 0.49897(5) 0.02879(19) Uani 1 1 d . . . . .
O1 O 0.2734(3) 0.61209(8) 0.79877(14) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.3106(3) 0.56776(7) 0.52428(12) 0.0346(5) Uani 1 1 d . . . . .
O3 O 0.6010(3) 0.47796(8) 0.75799(14) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.3698(3) 0.43853(9) 0.77489(18) 0.0627(8) Uani 1 1 d . . . . .
C1 C 0.3348(4) 0.58244(12) 0.7450(2) 0.0383(8) Uani 1 1 d . . . . .
C2 C 0.2884(4) 0.59189(11) 0.65979(19) 0.0318(7) Uani 1 1 d . . . . .
C3 C 0.3529(4) 0.56051(11) 0.60975(19) 0.0314(7) Uani 1 1 d . . . . .
C4 C 0.4554(4) 0.52247(11) 0.6399(2) 0.0348(7) Uani 1 1 d . . . . .
H4 H 0.497230 0.501918 0.603603 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4934(4) 0.51599(11) 0.7246(2) 0.0368(8) Uani 1 1 d . . . . .
C6 C 0.4364(4) 0.54507(12) 0.7791(2) 0.0429(8) Uani 1 1 d . . . . .
H6 H 0.465258 0.539803 0.837652 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2287(5) 0.70481(14) 0.8040(2) 0.0550(9) Uani 1 1 d D U . . .
C8 C 0.304(2) 0.6963(8) 0.8970(6) 0.070(4) Uani 0.52(2) 1 d D U P A 1
H8A H 0.399732 0.674408 0.903189 0.105 Uiso 0.52(2) 1 calc R U P A 1
H8B H 0.216012 0.682900 0.922995 0.105 Uiso 0.52(2) 1 calc R U P A 1
H8C H 0.343689 0.725994 0.924163 0.105 Uiso 0.52(2) 1 calc R U P A 1
C9 C 0.0775(18) 0.7393(5) 0.7940(10) 0.079(4) Uani 0.52(2) 1 d D U P A 1
H9A H 0.118804 0.769780 0.817598 0.118 Uiso 0.52(2) 1 calc R U P A 1
H9B H -0.006890 0.727066 0.823313 0.118 Uiso 0.52(2) 1 calc R U P A 1
H9C H 0.024615 0.743039 0.734558 0.118 Uiso 0.52(2) 1 calc R U P A 1
C10 C 0.360(2) 0.7219(5) 0.7595(9) 0.070(3) Uani 0.52(2) 1 d D U P A 1
H10A H 0.411421 0.750828 0.785795 0.105 Uiso 0.52(2) 1 calc R U P A 1
H10B H 0.306614 0.728014 0.700881 0.105 Uiso 0.52(2) 1 calc R U P A 1
H10C H 0.448994 0.698022 0.762645 0.105 Uiso 0.52(2) 1 calc R U P A 1
C8A C 0.247(3) 0.7037(9) 0.8981(7) 0.071(4) Uani 0.48(2) 1 d D U P A 2
H8D H 0.296974 0.673645 0.919986 0.106 Uiso 0.48(2) 1 calc R U P A 2
H8E H 0.134935 0.707313 0.911189 0.106 Uiso 0.48(2) 1 calc R U P A 2
H8F H 0.321930 0.729257 0.923648 0.106 Uiso 0.48(2) 1 calc R U P A 2
C9A C 0.144(3) 0.7518(4) 0.7681(11) 0.082(4) Uani 0.48(2) 1 d D U P A 2
H9D H 0.027720 0.753429 0.777562 0.123 Uiso 0.48(2) 1 calc R U P A 2
H9E H 0.139313 0.753332 0.708081 0.123 Uiso 0.48(2) 1 calc R U P A 2
H9F H 0.210717 0.778182 0.796196 0.123 Uiso 0.48(2) 1 calc R U P A 2
C10A C 0.4108(16) 0.7070(6) 0.7864(11) 0.065(3) Uani 0.48(2) 1 d D U P A 2
H10D H 0.470868 0.734487 0.814068 0.098 Uiso 0.48(2) 1 calc R U P A 2
H10E H 0.402396 0.709228 0.726074 0.098 Uiso 0.48(2) 1 calc R U P A 2
H10F H 0.473845 0.678582 0.807888 0.098 Uiso 0.48(2) 1 calc R U P A 2
C11 C -0.0635(5) 0.6312(2) 0.7732(3) 0.0773(13) Uani 1 1 d D U . . .
C12 C -0.060(3) 0.6334(6) 0.8670(4) 0.077(3) Uani 0.53(2) 1 d D U P B 1
H12A H -0.068484 0.666102 0.883774 0.116 Uiso 0.53(2) 1 calc R U P B 1
H12B H 0.047078 0.619944 0.898574 0.116 Uiso 0.53(2) 1 calc R U P B 1
H12C H -0.156252 0.615580 0.878625 0.116 Uiso 0.53(2) 1 calc R U P B 1
C13 C -0.2233(14) 0.6531(7) 0.7205(9) 0.109(4) Uani 0.53(2) 1 d D U P B 1
H13A H -0.324047 0.638391 0.733887 0.164 Uiso 0.53(2) 1 calc R U P B 1
H13B H -0.224911 0.648352 0.661246 0.164 Uiso 0.53(2) 1 calc R U P B 1
H13C H -0.224208 0.686735 0.732302 0.164 Uiso 0.53(2) 1 calc R U P B 1
C14 C -0.0650(18) 0.5775(3) 0.7493(10) 0.089(3) Uani 0.53(2) 1 d D U P B 1
H14A H 0.032438 0.561727 0.785247 0.133 Uiso 0.53(2) 1 calc R U P B 1
H14B H -0.057317 0.574316 0.690828 0.133 Uiso 0.53(2) 1 calc R U P B 1
H14C H -0.171080 0.563076 0.756991 0.133 Uiso 0.53(2) 1 calc R U P B 1
C12A C -0.059(3) 0.6173(6) 0.8631(5) 0.075(4) Uani 0.47(2) 1 d D U P B 2
H12D H -0.166921 0.602012 0.866000 0.113 Uiso 0.47(2) 1 calc R U P B 2
H12E H -0.043731 0.645310 0.898396 0.113 Uiso 0.47(2) 1 calc R U P B 2
H12F H 0.035437 0.595584 0.882716 0.113 Uiso 0.47(2) 1 calc R U P B 2
C13A C -0.1925(16) 0.6726(5) 0.7460(11) 0.097(4) Uani 0.47(2) 1 d D U P B 2
H13D H -0.308429 0.661731 0.745195 0.145 Uiso 0.47(2) 1 calc R U P B 2
H13E H -0.186008 0.683289 0.690114 0.145 Uiso 0.47(2) 1 calc R U P B 2
H13F H -0.163477 0.698483 0.785709 0.145 Uiso 0.47(2) 1 calc R U P B 2
C14A C -0.133(2) 0.5902(6) 0.7133(11) 0.109(4) Uani 0.47(2) 1 d D U P B 2
H14D H -0.049936 0.564511 0.722285 0.164 Uiso 0.47(2) 1 calc R U P B 2
H14E H -0.150674 0.601068 0.655374 0.164 Uiso 0.47(2) 1 calc R U P B 2
H14F H -0.240957 0.579230 0.724287 0.164 Uiso 0.47(2) 1 calc R U P B 2
C15 C 0.3425(4) 0.65057(11) 0.4512(2) 0.0366(8) Uani 1 1 d . . . . .
C16 C 0.4917(4) 0.66229(13) 0.5236(2) 0.0513(10) Uani 1 1 d . . . . .
H16A H 0.544485 0.633225 0.548577 0.077 Uiso 1 1 calc R U . . .
H16B H 0.450011 0.680312 0.565807 0.077 Uiso 1 1 calc R U . . .
H16C H 0.576179 0.680835 0.502907 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4103(5) 0.62366(15) 0.3851(2) 0.0618(11) Uani 1 1 d . . . . .
H17A H 0.500917 0.641844 0.368699 0.093 Uiso 1 1 calc R U . . .
H17B H 0.317535 0.618402 0.336200 0.093 Uiso 1 1 calc R U . . .
H17C H 0.456069 0.593449 0.408042 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2590(5) 0.69656(14) 0.4138(3) 0.0645(12) Uani 1 1 d . . . . .
H18A H 0.195356 0.710481 0.452174 0.097 Uiso 1 1 calc R U . . .
H18B H 0.180901 0.690056 0.360149 0.097 Uiso 1 1 calc R U . . .
H18C H 0.347499 0.718408 0.405217 0.097 Uiso 1 1 calc R U . . .
C19 C 0.0085(4) 0.59121(11) 0.4233(2) 0.0377(8) Uani 1 1 d . . . . .
C20 C 0.0579(5) 0.55291(13) 0.3675(2) 0.0517(10) Uani 1 1 d . . . . .
H20A H 0.123847 0.528558 0.402461 0.078 Uiso 1 1 calc R U . . .
H20B H 0.126977 0.566621 0.331315 0.078 Uiso 1 1 calc R U . . .
H20C H -0.045504 0.539083 0.332995 0.078 Uiso 1 1 calc R U . . .
C21 C -0.0907(5) 0.63022(14) 0.3695(3) 0.0641(12) Uani 1 1 d . . . . .
H21A H -0.025718 0.641187 0.329290 0.096 Uiso 1 1 calc R U . . .
H21B H -0.108635 0.656311 0.405360 0.096 Uiso 1 1 calc R U . . .
H21C H -0.201325 0.618122 0.339440 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1025(5) 0.56958(14) 0.4775(3) 0.0588(11) Uani 1 1 d . . . . .
H22A H -0.199671 0.553566 0.441824 0.088 Uiso 1 1 calc R U . . .
H22B H -0.144102 0.594274 0.509305 0.088 Uiso 1 1 calc R U . . .
H22C H -0.035137 0.546990 0.516075 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5215(5) 0.44084(12) 0.7828(2) 0.0415(8) Uani 1 1 d . . . . .
C24 C 0.8136(5) 0.40876(12) 0.8361(2) 0.0437(9) Uani 1 1 d . . . . .
H24 H 0.860599 0.438059 0.825485 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6417(5) 0.40307(11) 0.8197(2) 0.0403(8) Uani 1 1 d . . . . .
C26 C 0.5700(6) 0.36009(13) 0.8354(2) 0.0569(11) Uani 1 1 d . . . . .
H26 H 0.449621 0.356399 0.822612 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6703(7) 0.32414(14) 0.8684(3) 0.0701(13) Uani 1 1 d . . . . .
H27 H 0.619803 0.295607 0.880326 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9550(9) 0.29052(18) 0.9187(3) 0.100(2) Uani 1 1 d . . . . .
H28 H 0.906315 0.261704 0.930603 0.120 Uiso 1 1 calc R U . . .
C29 C 1.1238(10) 0.2949(2) 0.9335(4) 0.128(3) Uani 1 1 d . . . . .
H29 H 1.194121 0.269046 0.954888 0.153 Uiso 1 1 calc R U . . .
C30 C 1.1990(8) 0.3371(3) 0.9179(4) 0.121(3) Uani 1 1 d . . . . .
H30 H 1.319700 0.339750 0.930027 0.146 Uiso 1 1 calc R U . . .
C31 C 1.1006(6) 0.37488(19) 0.8852(3) 0.0853(16) Uani 1 1 d . . . . .
H31 H 1.152512 0.403271 0.873654 0.102 Uiso 1 1 calc R U . . .
C32 C 0.9236(5) 0.37098(13) 0.8691(2) 0.0533(10) Uani 1 1 d . . . . .
C33 C 0.8478(7) 0.32807(13) 0.8856(2) 0.0623(12) Uani 1 1 d . . . . .
C34 C 0.817(2) 0.4949(7) 1.0090(10) 0.181(6) Uani 0.5 1 d D U P C -1
H34A H 0.832577 0.506425 0.955015 0.271 Uiso 0.5 1 calc R U P C -1
H34B H 0.874802 0.464698 1.021406 0.271 Uiso 0.5 1 calc R U P C -1
H34C H 0.864614 0.517457 1.052768 0.271 Uiso 0.5 1 calc R U P C -1
C35 C 0.646(3) 0.4893(6) 1.006(2) 0.160(6) Uani 0.5 1 d D U P C -1
C36 C 0.599(3) 0.4419(6) 1.0037(12) 0.158(6) Uani 0.5 1 d D U P C -1
H36 H 0.668438 0.414966 1.004914 0.190 Uiso 0.5 1 calc R U P C -1
C37 C 0.426(3) 0.4442(8) 0.9995(17) 0.165(6) Uani 0.5 1 d D U P C -1
H37 H 0.375804 0.413950 0.996288 0.198 Uiso 0.5 1 calc R U P C -1
C38 C 0.309(3) 0.4789(8) 0.9987(14) 0.172(6) Uani 0.5 1 d D U P C -1
H38 H 0.192403 0.472318 0.997241 0.206 Uiso 0.5 1 calc R U P C -1
C39 C 0.371(3) 0.5243(8) 1.000(2) 0.171(6) Uani 0.5 1 d D U P C -1
H39 H 0.299830 0.550831 1.000238 0.205 Uiso 0.5 1 calc R U P C -1
C40 C 0.545(3) 0.5285(7) 1.0020(15) 0.161(6) Uani 0.5 1 d D U P C -1
H40 H 0.593887 0.558697 1.000521 0.193 Uiso 0.5 1 calc R U P C -1
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'
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
_geom_angle_publ_flag
C2 Ni1 P2 81.64(10) . . ?
C2 Ni1 P1 81.92(10) . . ?
P2 Ni1 P1 163.37(4) . . ?
C2 Ni1 Cl1 179.03(10) . . ?
P2 Ni1 Cl1 97.78(4) . . ?
P1 Ni1 Cl1 98.69(4) . . ?
O1 P1 C11 101.1(2) . . ?
O1 P1 C7 99.53(15) . . ?
C11 P1 C7 114.2(2) . . ?
O1 P1 Ni1 105.20(9) . . ?
C11 P1 Ni1 114.33(14) . . ?
C7 P1 Ni1 118.89(14) . . ?
O2 P2 C15 99.96(13) . . ?
O2 P2 C19 100.54(13) . . ?
C15 P2 C19 114.60(15) . . ?
O2 P2 Ni1 105.55(8) . . ?
C15 P2 Ni1 115.74(11) . . ?
C19 P2 Ni1 116.93(11) . . ?
C1 O1 P1 112.2(2) . . ?
C3 O2 P2 112.13(18) . . ?
C23 O3 C5 115.4(3) . . ?
C6 C1 O1 118.2(3) . . ?
C6 C1 C2 124.0(3) . . ?
O1 C1 C2 117.8(3) . . ?
C3 C2 C1 114.6(3) . . ?
C3 C2 Ni1 123.0(2) . . ?
C1 C2 Ni1 122.4(2) . . ?
O2 C3 C4 118.2(3) . . ?
O2 C3 C2 117.5(3) . . ?
C4 C3 C2 124.2(3) . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 O3 118.4(3) . . ?
C6 C5 O3 118.3(3) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 H6 121.5 . . ?
C1 C6 H6 121.5 . . ?
C10 C7 C8 111.9(9) . . ?
C10 C7 C9 111.4(7) . . ?
C8 C7 C9 109.6(7) . . ?
C8A C7 C10A 107.8(8) . . ?
C8A C7 C9A 109.8(9) . . ?
C10A C7 C9A 104.3(7) . . ?
C10 C7 P1 105.7(6) . . ?
C8A C7 P1 115.3(10) . . ?
C8 C7 P1 112.8(10) . . ?
C9 C7 P1 105.2(6) . . ?
C10A C7 P1 102.9(6) . . ?
C9A C7 P1 115.6(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8D 109.5 . . ?
C7 C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7 C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
C7 C9A H9D 109.5 . . ?
C7 C9A H9E 109.5 . . ?
H9D C9A H9E 109.5 . . ?
C7 C9A H9F 109.5 . . ?
H9D C9A H9F 109.5 . . ?
H9E C9A H9F 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13 C11 C12 112.4(7) . . ?
C12A C11 C14A 110.3(7) . . ?
C12A C11 C13A 110.1(6) . . ?
C14A C11 C13A 105.4(6) . . ?
C13 C11 C14 107.4(6) . . ?
C12 C11 C14 106.6(6) . . ?
C13 C11 P1 114.8(7) . . ?
C12A C11 P1 117.7(10) . . ?
C12 C11 P1 112.9(8) . . ?
C14A C11 P1 107.4(6) . . ?
C13A C11 P1 105.2(7) . . ?
C14 C11 P1 101.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C17 C15 C16 108.8(3) . . ?
C17 C15 C18 109.8(3) . . ?
C16 C15 C18 108.8(3) . . ?
C17 C15 P2 113.2(2) . . ?
C16 C15 P2 104.7(2) . . ?
C18 C15 P2 111.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C21 109.5(3) . . ?
C22 C19 C20 108.8(3) . . ?
C21 C19 C20 110.2(3) . . ?
C22 C19 P2 104.6(2) . . ?
C21 C19 P2 110.6(2) . . ?
C20 C19 P2 113.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O3 123.4(3) . . ?
O4 C23 C25 123.9(3) . . ?
O3 C23 C25 112.7(3) . . ?
C25 C24 C32 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C32 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 C23 122.4(3) . . ?
C26 C25 C23 117.0(3) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C33 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C33 C27 H27 119.5 . . ?
C29 C28 C33 120.7(6) . . ?
C29 C28 H28 119.6 . . ?
C33 C28 H28 119.6 . . ?
C28 C29 C30 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 C24 122.3(4) . . ?
C33 C32 C24 118.0(4) . . ?
C27 C33 C28 121.9(5) . . ?
C27 C33 C32 119.6(4) . . ?
C28 C33 C32 118.6(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 C35 C40 118.8(15) . . ?
C34 C35 C36 112.1(14) . . ?
C40 C35 C36 129(2) . . ?
C37 C36 C35 103(2) . . ?
C37 C36 H36 128.6 . . ?
C35 C36 H36 128.6 . . ?
C38 C37 C36 136(2) . . ?
C38 C37 H37 111.9 . . ?
C36 C37 H37 111.9 . . ?
C37 C38 C39 116(3) . . ?
C37 C38 H38 122.2 . . ?
C39 C38 H38 122.2 . . ?
C38 C39 C40 116(2) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
C35 C40 C39 120(2) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
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
Ni1 C2 1.882(3) . ?
Ni1 P2 2.1870(9) . ?
Ni1 P1 2.1934(9) . ?
Ni1 Cl1 2.2049(9) . ?
P1 O1 1.649(2) . ?
P1 C11 1.851(4) . ?
P1 C7 1.853(4) . ?
P2 O2 1.656(2) . ?
P2 C15 1.853(3) . ?
P2 C19 1.859(3) . ?
O1 C1 1.390(4) . ?
O2 C3 1.385(4) . ?
O3 C23 1.347(4) . ?
O3 C5 1.421(4) . ?
O4 C23 1.200(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.393(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.495(10) . ?
C7 C8A 1.519(11) . ?
C7 C8 1.532(10) . ?
C7 C9 1.546(9) . ?
C7 C10A 1.556(10) . ?
C7 C9A 1.562(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9A H9D 0.9800 . ?
C9A H9E 0.9800 . ?
C9A H9F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C13 1.517(9) . ?
C11 C12A 1.522(8) . ?
C11 C12 1.536(8) . ?
C11 C14A 1.551(9) . ?
C11 C13A 1.571(9) . ?
C11 C14 1.584(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C17 1.525(5) . ?
C15 C16 1.529(5) . ?
C15 C18 1.540(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.524(5) . ?
C19 C21 1.532(5) . ?
C19 C20 1.535(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.485(5) . ?
C24 C25 1.359(5) . ?
C24 C32 1.425(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(5) . ?
C26 C27 1.344(6) . ?
C26 H26 0.9500 . ?
C27 C33 1.397(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.332(9) . ?
C28 C33 1.408(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.421(6) . ?
C34 C35 1.373(15) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.377(13) . ?
C35 C36 1.404(14) . ?
C36 C37 1.375(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(13) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
