#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:06:31 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572144.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_1572144
loop_
_publ_author_name
'Kreimer, Lisa N.'
'Hadlington, Terrance J.'
_publ_section_title
;
 Macrocyclic bis-diphosphenes demonstrating bimetallic exo- and
 endo-cyclic binding modes.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14154
_journal_page_last               14160
_journal_paper_doi               10.1039/d4sc03516j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C82 H120 N8 Ni2 O2 P4'
_chemical_formula_sum            'C82 H120 N8 Ni2 O2 P4'
_chemical_formula_weight         1491.15
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.50(3)
_cell_angle_beta                 99.40(3)
_cell_angle_gamma                96.00(3)
_cell_formula_units_Z            1
_cell_length_a                   10.760(2)
_cell_length_b                   12.310(3)
_cell_length_c                   15.630(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     2008.2(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20319
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5047
_reflns_number_total             7853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03516j2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 1572143--1572150.cif.'
_cod_original_cell_volume        2008.2(7)
_cod_database_code               1572144
_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, -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 0.34950(3) 0.68023(2) 0.66942(2) 0.02122(9) Uani 1 1 d . . . . .
P2 P 0.59022(6) 0.40783(5) 0.45060(4) 0.02129(15) Uani 1 1 d . . . . .
P1 P 0.53420(6) 0.73106(5) 0.62565(4) 0.02193(15) Uani 1 1 d . . . . .
O1 O 0.63230(15) 0.49698(12) 0.63815(9) 0.0264(4) Uani 1 1 d . . . . .
N1 N 0.35177(19) 0.74502(15) 0.85838(11) 0.0277(5) Uani 1 1 d . . . . .
N3 N 0.18614(19) 0.46672(15) 0.66278(12) 0.0271(5) Uani 1 1 d . . . . .
N4 N 0.0764(2) 0.60034(16) 0.64208(12) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.3749(2) 0.89009(15) 0.79787(12) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.6766(2) 0.39508(17) 0.62958(14) 0.0197(5) Uani 1 1 d . . . . .
C13 C 0.6698(2) 0.56961(17) 0.71597(13) 0.0219(5) Uani 1 1 d . . . . .
C12 C 0.6330(2) 0.67578(18) 0.71459(13) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.6579(2) 0.33815(17) 0.54293(13) 0.0206(5) Uani 1 1 d . . . . .
C11 C 0.6798(2) 0.75295(18) 0.79090(14) 0.0241(5) Uani 1 1 d . . . . .
H11 H 0.658663 0.826057 0.791597 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7351(2) 0.35260(18) 0.70158(13) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.7555(2) 0.41714(18) 0.79459(13) 0.0246(6) Uani 1 1 d . . . . .
C8 C 0.7378(2) 0.53828(18) 0.79034(14) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.7698(2) 0.24714(18) 0.68717(14) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.807623 0.216198 0.736092 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6985(2) 0.23369(18) 0.53350(14) 0.0253(6) Uani 1 1 d . . . . .
H3 H 0.689604 0.193907 0.476056 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7546(2) 0.72836(19) 0.86485(14) 0.0265(6) Uani 1 1 d . . . . .
C33 C 0.1995(2) 0.57876(18) 0.65848(13) 0.0252(6) Uani 1 1 d . . . . .
C9 C 0.7802(2) 0.61923(19) 0.86377(14) 0.0267(6) Uani 1 1 d . . . . .
H9 H 0.828069 0.599392 0.914731 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3589(2) 0.77661(18) 0.77815(14) 0.0238(5) Uani 1 1 d . . . . .
C39 C 0.0418(3) 0.7136(2) 0.64109(15) 0.0333(6) Uani 1 1 d . . . . .
H39 H 0.115403 0.761398 0.628174 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3793(3) 0.96653(19) 0.73284(16) 0.0365(7) Uani 1 1 d . . . . .
H30 H 0.390275 0.923395 0.676354 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3114(3) 0.32183(19) 0.60729(16) 0.0379(7) Uani 1 1 d . . . . .
H38A H 0.236802 0.265624 0.590088 0.057 Uiso 1 1 calc R U . . .
H38B H 0.387164 0.286133 0.623898 0.057 Uiso 1 1 calc R U . . .
H38C H 0.322009 0.361315 0.557891 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7515(2) 0.18497(18) 0.60436(15) 0.0276(6) Uani 1 1 d . . . . .
C40 C 0.0164(3) 0.7602(2) 0.73097(15) 0.0386(7) Uani 1 1 d . . . . .
H40A H -0.051385 0.711398 0.746784 0.058 Uiso 1 1 calc R U . . .
H40B H -0.009694 0.833948 0.729116 0.058 Uiso 1 1 calc R U . . .
H40C H 0.093944 0.765323 0.774785 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2932(2) 0.40342(19) 0.68507(15) 0.0317(6) Uani 1 1 d . . . . .
H36 H 0.372446 0.457126 0.703578 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8083(2) 0.8144(2) 0.94687(15) 0.0318(6) Uani 1 1 d . . . . .
C27 C 0.3311(2) 0.62919(19) 0.87197(15) 0.0294(6) Uani 1 1 d . . . . .
H27 H 0.318372 0.582572 0.813067 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8882(3) 0.4066(2) 0.84506(15) 0.0401(7) Uani 1 1 d . . . . .
H19A H 0.953398 0.438246 0.815120 0.060 Uiso 1 1 calc R U . . .
H19B H 0.896445 0.328380 0.847236 0.060 Uiso 1 1 calc R U . . .
H19C H 0.899242 0.446312 0.904893 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3626(3) 0.8348(2) 0.92391(15) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.360108 0.832496 0.984131 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3771(3) 0.9255(2) 0.88578(15) 0.0383(7) Uani 1 1 d . . . . .
H26 H 0.387095 0.999964 0.913804 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0589(3) 0.4238(2) 0.64892(16) 0.0369(7) Uani 1 1 d . . . . .
H35 H 0.026197 0.349057 0.648681 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4473(3) 0.5974(2) 0.92736(16) 0.0402(7) Uani 1 1 d . . . . .
H29A H 0.520885 0.609540 0.898612 0.060 Uiso 1 1 calc R U . . .
H29B H 0.432088 0.519329 0.933921 0.060 Uiso 1 1 calc R U . . .
H29C H 0.463876 0.642968 0.985321 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6526(3) 0.3686(2) 0.84210(15) 0.0389(7) Uani 1 1 d . . . . .
H18A H 0.662739 0.410124 0.901270 0.058 Uiso 1 1 calc R U . . .
H18B H 0.661484 0.290908 0.846009 0.058 Uiso 1 1 calc R U . . .
H18C H 0.568354 0.374004 0.809202 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2737(3) 0.3436(2) 0.76266(16) 0.0461(8) Uani 1 1 d . . . . .
H37A H 0.260546 0.396992 0.811585 0.069 Uiso 1 1 calc R U . . .
H37B H 0.348940 0.308047 0.781034 0.069 Uiso 1 1 calc R U . . .
H37C H 0.199099 0.287394 0.745067 0.069 Uiso 1 1 calc R U . . .
C41 C -0.0711(3) 0.7144(2) 0.57032(17) 0.0534(9) Uani 1 1 d . . . . .
H41A H -0.055978 0.676289 0.514611 0.080 Uiso 1 1 calc R U . . .
H41B H -0.083688 0.790955 0.564255 0.080 Uiso 1 1 calc R U . . .
H41C H -0.147011 0.676609 0.585997 0.080 Uiso 1 1 calc R U . . .
C34 C -0.0093(3) 0.5069(2) 0.63593(17) 0.0404(7) Uani 1 1 d . . . . .
H34 H -0.099335 0.502445 0.624667 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2551(3) 1.0157(2) 0.71668(18) 0.0523(8) Uani 1 1 d . . . . .
H32A H 0.184321 0.955999 0.697587 0.079 Uiso 1 1 calc R U . . .
H32B H 0.257602 1.062982 0.671024 0.079 Uiso 1 1 calc R U . . .
H32C H 0.243363 1.059729 0.771019 0.079 Uiso 1 1 calc R U . . .
C14 C 0.7933(3) 0.0688(2) 0.59075(17) 0.0446(8) Uani 1 1 d . . . . .
C28 C 0.2101(3) 0.6074(2) 0.90879(17) 0.0430(7) Uani 1 1 d . . . . .
H28A H 0.216677 0.656241 0.964570 0.064 Uiso 1 1 calc R U . . .
H28B H 0.198168 0.530255 0.918461 0.064 Uiso 1 1 calc R U . . .
H28C H 0.137429 0.621790 0.867057 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7553(3) 0.7813(2) 1.02625(16) 0.0522(9) Uani 1 1 d . . . . .
H21A H 0.790161 0.836499 1.077951 0.078 Uiso 1 1 calc R U . . .
H21B H 0.779385 0.708985 1.037110 0.078 Uiso 1 1 calc R U . . .
H21C H 0.662529 0.777070 1.014469 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7719(3) 0.9295(2) 0.93475(16) 0.0471(8) Uani 1 1 d . . . . .
H22A H 0.806045 0.953992 0.885050 0.071 Uiso 1 1 calc R U . . .
H22B H 0.807329 0.981779 0.988135 0.071 Uiso 1 1 calc R U . . .
H22C H 0.679205 0.926115 0.923338 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4922(3) 1.0562(2) 0.7624(2) 0.0599(9) Uani 1 1 d . . . . .
H31A H 0.478054 1.105472 0.813519 0.090 Uiso 1 1 calc R U . . .
H31B H 0.501741 1.098830 0.714622 0.090 Uiso 1 1 calc R U . . .
H31C H 0.569433 1.022218 0.778259 0.090 Uiso 1 1 calc R U . . .
C23 C 0.9535(3) 0.8217(2) 0.96595(18) 0.0548(9) Uani 1 1 d . . . . .
H23A H 0.988165 0.847820 0.916976 0.082 Uiso 1 1 calc R U . . .
H23B H 0.978019 0.748525 0.973170 0.082 Uiso 1 1 calc R U . . .
H23C H 0.987244 0.873497 1.019901 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8185(7) 0.0182(4) 0.6730(3) 0.0585(19) Uani 0.620(4) 1 d . . P A 1
H15A H 0.832770 -0.058832 0.658133 0.088 Uiso 0.620(4) 1 calc R U P A 1
H15B H 0.745143 0.020665 0.702685 0.088 Uiso 0.620(4) 1 calc R U P A 1
H15C H 0.893989 0.059507 0.711891 0.088 Uiso 0.620(4) 1 calc R U P A 1
C17 C 0.6668(5) -0.0125(3) 0.5314(3) 0.0579(18) Uani 0.620(4) 1 d . . P A 1
H17A H 0.642363 0.014781 0.475637 0.087 Uiso 0.620(4) 1 calc R U P A 1
H17B H 0.596161 -0.011975 0.563770 0.087 Uiso 0.620(4) 1 calc R U P A 1
H17C H 0.687497 -0.088054 0.519765 0.087 Uiso 0.620(4) 1 calc R U P A 1
C16 C 0.8921(6) 0.0668(4) 0.5385(3) 0.063(2) Uani 0.620(4) 1 d . . P A 1
H16A H 0.967816 0.115905 0.570054 0.094 Uiso 0.620(4) 1 calc R U P A 1
H16B H 0.862445 0.091882 0.482556 0.094 Uiso 0.620(4) 1 calc R U P A 1
H16C H 0.913144 -0.008693 0.527255 0.094 Uiso 0.620(4) 1 calc R U P A 1
C18A C 0.9559(6) 0.0900(5) 0.6277(4) 0.0289(19) Uiso 0.380(4) 1 d . . P A 2
H18D H 0.990049 0.019299 0.620356 0.043 Uiso 0.380(4) 1 calc R U P A 2
H18E H 0.973909 0.122160 0.689825 0.043 Uiso 0.380(4) 1 calc R U P A 2
H18F H 0.995917 0.140649 0.593666 0.043 Uiso 0.380(4) 1 calc R U P A 2
C17A C 0.7797(8) 0.0170(6) 0.5003(4) 0.039(2) Uiso 0.380(4) 1 d . . P A 2
H17D H 0.689320 0.000398 0.474250 0.058 Uiso 0.380(4) 1 calc R U P A 2
H17E H 0.818412 -0.051725 0.498292 0.058 Uiso 0.380(4) 1 calc R U P A 2
H17F H 0.822160 0.067189 0.467167 0.058 Uiso 0.380(4) 1 calc R U P A 2
C15A C 0.7479(9) 0.0005(7) 0.6500(6) 0.041(3) Uiso 0.380(4) 1 d . . P A 2
H15D H 0.654841 -0.012307 0.636957 0.062 Uiso 0.380(4) 1 calc R U P A 2
H15E H 0.776138 0.037755 0.710488 0.062 Uiso 0.380(4) 1 calc R U P A 2
H15F H 0.781657 -0.070359 0.642889 0.062 Uiso 0.380(4) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
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
C33 Ni1 C24 105.31(10) . . ?
C33 Ni1 P1 150.09(7) . . ?
C24 Ni1 P1 103.93(8) . . ?
C33 Ni1 P2 93.68(7) . 2_666 ?
C24 Ni1 P2 160.13(7) . 2_666 ?
P1 Ni1 P2 56.63(3) . 2_666 ?
C2 P2 P1 98.25(7) . 2_666 ?
C2 P2 Ni1 105.13(7) . 2_666 ?
P1 P2 Ni1 61.56(3) 2_666 2_666 ?
C12 P1 P2 106.14(8) . 2_666 ?
C12 P1 Ni1 94.13(8) . . ?
P2 P1 Ni1 61.81(3) 2_666 . ?
C1 O1 C13 119.82(17) . . ?
C24 N1 C25 112.2(2) . . ?
C24 N1 C27 123.43(18) . . ?
C25 N1 C27 124.3(2) . . ?
C33 N3 C35 110.8(2) . . ?
C33 N3 C36 124.3(2) . . ?
C35 N3 C36 124.8(2) . . ?
C33 N4 C34 112.2(2) . . ?
C33 N4 C39 122.8(2) . . ?
C34 N4 C39 124.7(2) . . ?
C24 N2 C26 112.2(2) . . ?
C24 N2 C30 124.79(18) . . ?
C26 N2 C30 122.9(2) . . ?
O1 C1 C6 121.85(18) . . ?
O1 C1 C2 115.40(19) . . ?
C6 C1 C2 122.8(2) . . ?
O1 C13 C8 121.78(19) . . ?
O1 C13 C12 115.52(19) . . ?
C8 C13 C12 122.69(19) . . ?
C13 C12 C11 115.9(2) . . ?
C13 C12 P1 129.48(16) . . ?
C11 C12 P1 114.60(17) . . ?
C3 C2 C1 116.1(2) . . ?
C3 C2 P2 124.84(16) . . ?
C1 C2 P2 119.01(16) . . ?
C10 C11 C12 123.8(2) . . ?
C1 C6 C5 117.70(19) . . ?
C1 C6 C7 121.5(2) . . ?
C5 C6 C7 120.8(2) . . ?
C8 C7 C6 109.91(18) . . ?
C8 C7 C19 111.30(19) . . ?
C6 C7 C19 110.20(19) . . ?
C8 C7 C18 107.4(2) . . ?
C6 C7 C18 108.25(19) . . ?
C19 C7 C18 109.6(2) . . ?
C13 C8 C9 117.9(2) . . ?
C13 C8 C7 121.05(19) . . ?
C9 C8 C7 120.9(2) . . ?
C4 C5 C6 122.8(2) . . ?
C4 C3 C2 123.2(2) . . ?
C11 C10 C9 117.2(2) . . ?
C11 C10 C20 123.3(2) . . ?
C9 C10 C20 119.6(2) . . ?
N4 C33 N3 102.8(2) . . ?
N4 C33 Ni1 127.38(17) . . ?
N3 C33 Ni1 129.76(19) . . ?
C10 C9 C8 122.3(2) . . ?
N1 C24 N2 102.11(18) . . ?
N1 C24 Ni1 126.47(16) . . ?
N2 C24 Ni1 131.42(17) . . ?
N4 C39 C41 110.8(2) . . ?
N4 C39 C40 109.98(19) . . ?
C41 C39 C40 111.3(2) . . ?
N2 C30 C31 110.6(2) . . ?
N2 C30 C32 110.4(2) . . ?
C31 C30 C32 111.4(2) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 C14 121.3(2) . . ?
C3 C4 C14 121.3(2) . . ?
N3 C36 C38 112.48(19) . . ?
N3 C36 C37 109.8(2) . . ?
C38 C36 C37 110.6(2) . . ?
C21 C20 C23 109.2(2) . . ?
C21 C20 C22 107.3(2) . . ?
C23 C20 C22 108.7(2) . . ?
C21 C20 C10 110.2(2) . . ?
C23 C20 C10 109.6(2) . . ?
C22 C20 C10 111.8(2) . . ?
N1 C27 C29 111.1(2) . . ?
N1 C27 C28 110.3(2) . . ?
C29 C27 C28 113.4(2) . . ?
C26 C25 N1 106.7(2) . . ?
C25 C26 N2 106.9(2) . . ?
C34 C35 N3 107.5(2) . . ?
C35 C34 N4 106.7(2) . . ?
C15A C14 C17A 116.0(5) . . ?
C16 C14 C15 115.4(4) . . ?
C15A C14 C4 111.6(4) . . ?
C16 C14 C4 110.8(3) . . ?
C17A C14 C4 115.8(4) . . ?
C15 C14 C4 114.2(3) . . ?
C16 C14 C17 106.6(3) . . ?
C15 C14 C17 103.4(4) . . ?
C4 C14 C17 105.3(3) . . ?
C15A C14 C18A 103.0(4) . . ?
C17A C14 C18A 103.9(4) . . ?
C4 C14 C18A 104.6(3) . . ?
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 C33 1.905(3) . ?
Ni1 C24 1.923(2) . ?
Ni1 P1 2.2594(9) . ?
Ni1 P2 2.2646(9) 2_666 ?
P2 C2 1.860(2) . ?
P2 P1 2.1458(12) 2_666 ?
P1 C12 1.855(2) . ?
O1 C1 1.386(2) . ?
O1 C13 1.386(2) . ?
N1 C24 1.372(3) . ?
N1 C25 1.387(3) . ?
N1 C27 1.468(3) . ?
N3 C33 1.383(3) . ?
N3 C35 1.386(3) . ?
N3 C36 1.477(3) . ?
N4 C33 1.368(3) . ?
N4 C34 1.379(3) . ?
N4 C39 1.482(3) . ?
N2 C24 1.377(3) . ?
N2 C26 1.382(3) . ?
N2 C30 1.475(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.414(3) . ?
C13 C8 1.391(3) . ?
C13 C12 1.406(3) . ?
C12 C11 1.409(3) . ?
C2 C3 1.398(3) . ?
C11 C10 1.383(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.533(3) . ?
C7 C8 1.531(3) . ?
C7 C19 1.542(3) . ?
C7 C18 1.542(3) . ?
C8 C9 1.398(3) . ?
C5 C4 1.388(3) . ?
C3 C4 1.396(3) . ?
C10 C9 1.398(3) . ?
C10 C20 1.541(3) . ?
C39 C41 1.505(3) . ?
C39 C40 1.525(3) . ?
C30 C31 1.520(4) . ?
C30 C32 1.522(4) . ?
C38 C36 1.525(3) . ?
C4 C14 1.542(3) . ?
C36 C37 1.530(3) . ?
C20 C21 1.531(3) . ?
C20 C23 1.533(4) . ?
C20 C22 1.536(3) . ?
C27 C29 1.517(3) . ?
C27 C28 1.520(3) . ?
C25 C26 1.339(3) . ?
C35 C34 1.338(4) . ?
C14 C15A 1.438(9) . ?
C14 C16 1.443(5) . ?
C14 C17A 1.451(7) . ?
C14 C15 1.498(5) . ?
C14 C17 1.666(5) . ?
C14 C18A 1.731(7) . ?
