#------------------------------------------------------------------------------
#$Date: 2022-04-06 01:21:40 +0300 (Wed, 06 Apr 2022) $
#$Revision: 274359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566745.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_1566745
loop_
_publ_author_name
'Kodama, Takuya'
'Saito, Kanako'
'Tobisu, Mamoru'
_publ_section_title
;
 Nickel-Catalyzed Skeletal Transformation of Tropone Derivatives via C--C
 Bond Activation: Catalyst-Controlled Access to Diverse Ring Systems
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01394K
_journal_year                    2022
_chemical_formula_moiety         'C69 H76 Ni O P2, C4 H7 O, C4 H6 O'
_chemical_formula_sum            'C77 H89 Ni O3 P2'
_chemical_formula_weight         1183.13
_chemical_properties_physical    Oxygen-sensitive
_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             2021-10-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.7600(10)
_cell_angle_beta                 97.2130(10)
_cell_angle_gamma                100.5840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9952(2)
_cell_length_b                   14.1370(2)
_cell_length_c                   21.6909(3)
_cell_measurement_reflns_used    19254
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3900
_cell_measurement_theta_min      3.3660
_cell_volume                     3151.76(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.05    --   47.45  77.00 150.00  190
  2  ω    117.00 142.00   0.50    0.11    --   70.50  77.00  90.00   50
  3  ω     90.00 120.00   0.50    0.05    --   47.45 125.00   0.00   60
  4  ω     72.00  97.00   0.50    0.11    --   70.50 155.00 -69.00   50
  5  ω     61.00  86.00   0.50    0.05    --   47.45 155.00 -69.00   50
  6  ω     61.00 112.00   0.50    0.11    --   70.50  77.00  90.00  102
  7  ω     76.00 119.00   0.50    0.05    --   47.45 119.00 133.00   86
  8  ω     25.00  50.00   0.50    0.05    --   47.45-119.00  48.00   50
  9  ω     35.00  60.00   0.50    0.11    --   70.50-119.00  48.00   50
 10  ω     45.00  70.00   0.50    0.05    --   47.45-155.00-108.00   50
 11  ω     49.00 137.00   0.50    0.11    --   70.50-155.00-108.00  176
 12  ω    -62.00 -34.00   0.50    0.11    -- -106.00  37.00  90.00   56
 13  ω    -87.00 -33.00   0.50    0.05    --  -47.45 119.00 133.00  108
 14  ω   -112.00 -63.00   0.50    0.11    -- -106.00 119.00 133.00   98
 15  ω   -117.00 -33.00   0.50    0.11    -- -106.00 125.00 150.00  168
 16  ω   -121.00 -33.00   0.50    0.11    -- -106.00  57.00 150.00  176
 17  ω   -119.00 -72.00   0.50    0.11    -- -106.00  57.00   0.00   94
 18  ω   -117.00 -31.00   0.50    0.11    -- -106.00  19.00 -90.00  172
 19  ω   -113.00 -33.00   0.50    0.11    -- -106.00 125.00 -60.00  160
 20  ω    -77.00 -50.00   0.50    0.11    -- -106.00 155.00 -69.00   54
 21  ω   -105.00 -52.00   0.50    0.05    --  -47.45 155.00 -69.00  106
 22  ω   -109.00 -84.00   0.50    0.05    --  -47.45-155.00-108.00   50
 23  ω   -133.00-108.00   0.50    0.11    -- -106.00-155.00-108.00   50
 24  ω   -108.00 -71.00   0.50    0.11    -- -106.00-125.00 -60.00   74
 25  ω   -127.00-101.00   0.50    0.11    -- -106.00-119.00  48.00   52
 26  ω   -114.00 -74.00   0.50    0.05    --  -47.45-119.00  48.00   80
 27  ω   -119.00 -25.00   0.50    0.05    --  -47.45 -77.00  60.00  188
 28  ω   -120.00 -71.00   0.50    0.05    --  -47.45-125.00 150.00   98
 29  ω   -162.00-117.00   0.50    0.11    -- -106.00 -37.00 120.00   90
 30  ω   -172.00-110.00   0.50    0.11    -- -106.00 -37.00 150.00  124
 31  ω   -129.00 -41.00   0.50    0.11    -- -106.00  77.00 150.00  176
 32  ω   -129.00 -40.00   0.50    0.11    -- -106.00  77.00 -30.00  178
 33  ω   -131.00-102.00   0.50    0.11    -- -106.00 155.00 -69.00   58
 34  ω   -177.00-134.00   0.50    0.11    -- -106.00 -37.00 -60.00   86
 35  ω   -170.00 -92.00   0.50    0.11    -- -106.00 -77.00-120.00  156
 36  ω   -167.00-107.00   0.50    0.11    -- -106.00 -57.00  90.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1368409000
_diffrn_orient_matrix_UB_12      0.0110851000
_diffrn_orient_matrix_UB_13      -0.0002593000
_diffrn_orient_matrix_UB_21      -0.0304252000
_diffrn_orient_matrix_UB_22      -0.0459343000
_diffrn_orient_matrix_UB_23      -0.0741489000
_diffrn_orient_matrix_UB_31      -0.0368298000
_diffrn_orient_matrix_UB_32      -0.1055589000
_diffrn_orient_matrix_UB_33      0.0089273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.531
_diffrn_reflns_theta_min         3.318
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.151
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0728
_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)+(0.1406P)²+0.9919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10291
_reflns_number_total             12709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01394k2.cif
_cod_data_source_block           190519_tk01-120-1_thf
_cod_database_code               1566745
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C69 H76 O1 P2 Ni1'
_chemical_oxdiff_usercomment     '190519_TK01-120-1_THF C69 H76 O1 P2 Ni1'
_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.
;
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C2(H2), C24(H24), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C29(H29A,H29B), C9(H9A,H9B), C10(H10A,H10B), C17(H17A,H17B),
 C15(H15A,H15B), C7(H7A,H7B), C3(H3A,H3B), C14(H14A,H14B), C23(H23A,H23B),
 C6(H6A,H6B), C19(H19A,H19B), C25(H25A,H25B), C16(H16A,H16B), C4(H4A,H4B),
 C21(H21A,H21B), C28(H28A,H28B), C22(H22A,H22B), C5(H5A,H5B), C20(H20A,H20B),
 C27(H27A,H27B), C26(H26A,H26B), C75(H75A,H75B), C76(H76A,H76B), C81(H81A,H81B),
  C82(H82A,H82B), C77(H77A,H77B)
2.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C72(H72), C51(H51), C70(H70), C60(H60), C68(H68), C50(H50),
 C64(H64), C59(H59), C71(H71), C56(H56), C62(H62), C37(H37), C54(H54), C65(H65),
  C38(H38), C52(H52), C63(H63), C69(H69), C53(H53), C58(H58), C46(H46),
 C35(H35), C48(H48), C49(H49), C57(H57), C36(H36), C47(H47), C80(H80), C78(H78),
  C83(H83)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.634
_oxdiff_exptl_absorpt_empirical_full_min 0.355
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 0.56065(4) 0.45029(3) 0.21466(2) 0.02075(15) Uani 1 1 d . . . . .
P8 P 0.53452(6) 0.51984(5) 0.31123(3) 0.02245(18) Uani 1 1 d . . . . .
P11 P 0.58337(6) 0.59299(5) 0.19202(3) 0.02208(18) Uani 1 1 d . . . . .
O73 O 0.57256(18) 0.36648(13) 0.13775(9) 0.0230(4) Uani 1 1 d . . . . .
C44 C 0.4299(2) 0.22914(18) 0.15730(13) 0.0218(5) Uani 1 1 d . . . . .
C43 C 0.5539(3) 0.30556(18) 0.17570(13) 0.0229(5) Uani 1 1 d . . . . .
C67 C 0.3667(2) 0.21158(19) 0.08887(13) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.7427(3) 0.64400(19) 0.17937(13) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.746162 0.712835 0.174450 0.028 Uiso 1 1 calc R U . . .
C31 C 0.4498(3) 0.19405(18) 0.26472(13) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.6297(3) 0.5040(2) 0.38335(14) 0.0251(6) Uani 1 1 d . . . . .
H2 H 0.599994 0.433055 0.384050 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6583(2) 0.25216(18) 0.18701(13) 0.0225(5) Uani 1 1 d . . . . .
C24 C 0.4773(3) 0.5974(2) 0.12040(13) 0.0251(6) Uani 1 1 d . . . . .
H24 H 0.491635 0.545613 0.082669 0.030 Uiso 1 1 calc R U . . .
C61 C 0.7327(3) 0.11655(19) 0.22570(14) 0.0244(6) Uani 1 1 d . . . . .
C40 C 0.5781(3) 0.20553(18) 0.27979(13) 0.0232(5) Uani 1 1 d . . . . .
C30 C 0.3857(2) 0.17427(18) 0.19599(13) 0.0228(5) Uani 1 1 d . . . . .
C66 C 0.6660(3) 0.0209(2) 0.22170(15) 0.0282(6) Uani 1 1 d . . . . .
H66 H 0.578467 0.009824 0.222537 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2782(3) 0.0836(2) 0.16934(14) 0.0261(6) Uani 1 1 d . . . . .
C55 C 0.7465(3) 0.24906(19) 0.14052(14) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.8418(3) 0.6514(2) 0.23843(14) 0.0293(6) Uani 1 1 d . . . . .
H13A H 0.825103 0.697824 0.277442 0.035 Uiso 1 1 calc R U . . .
H13B H 0.834125 0.584483 0.245848 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3388(3) 0.5657(2) 0.12593(15) 0.0292(6) Uani 1 1 d . . . . .
H29A H 0.325148 0.501670 0.137503 0.035 Uiso 1 1 calc R U . . .
H29B H 0.318304 0.617290 0.160919 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3751(3) 0.19364(19) 0.31530(14) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.5829(3) 0.65819(19) 0.32449(14) 0.0268(6) Uani 1 1 d . . . . .
H9A H 0.537338 0.692657 0.356698 0.032 Uiso 1 1 calc R U . . .
H9B H 0.674055 0.681141 0.342445 0.032 Uiso 1 1 calc R U . . .
C72 C 0.3030(3) 0.2809(2) 0.07282(14) 0.0285(6) Uani 1 1 d . . . . .
H72 H 0.301072 0.339561 0.105525 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3700(3) 0.4957(2) 0.32708(14) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.370385 0.460896 0.361857 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5674(3) 0.2135(2) 0.39515(14) 0.0287(6) Uani 1 1 d . . . . .
C51 C 0.2436(3) 0.1867(2) 0.30327(15) 0.0299(6) Uani 1 1 d . . . . .
H51 H 0.204545 0.187644 0.261869 0.036 Uiso 1 1 calc R U . . .
C70 C 0.2479(3) 0.1811(2) -0.03869(14) 0.0333(7) Uani 1 1 d . . . . .
H70 H 0.206496 0.170286 -0.081888 0.040 Uiso 1 1 calc R U . . .
C60 C 0.8538(3) 0.3261(2) 0.15153(15) 0.0292(6) Uani 1 1 d . . . . .
H60 H 0.867232 0.383870 0.187619 0.035 Uiso 1 1 calc R U . . .
C10 C 0.5554(3) 0.6874(2) 0.26150(14) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.610110 0.753568 0.265771 0.033 Uiso 1 1 calc R U . . .
H10B H 0.466794 0.693337 0.253865 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7720(3) 0.5774(2) 0.11749(14) 0.0279(6) Uani 1 1 d . . . . .
H17A H 0.760896 0.507518 0.120095 0.034 Uiso 1 1 calc R U . . .
H17B H 0.712086 0.577489 0.079426 0.034 Uiso 1 1 calc R U . . .
C68 C 0.3720(3) 0.1277(2) 0.04007(14) 0.0288(6) Uani 1 1 d . . . . .
H68 H 0.415620 0.079908 0.050098 0.035 Uiso 1 1 calc R U . . .
C50 C 0.1686(3) 0.0820(2) 0.12782(15) 0.0329(7) Uani 1 1 d . . . . .
H50 H 0.156169 0.142014 0.118561 0.039 Uiso 1 1 calc R U . . .
C15 C 1.0031(3) 0.6220(2) 0.16701(15) 0.0308(6) Uani 1 1 d . . . . .
H15A H 1.088150 0.650305 0.160385 0.037 Uiso 1 1 calc R U . . .
H15B H 1.001953 0.554034 0.171778 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4311(3) 0.1983(2) 0.37913(14) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.7692(3) 0.5177(2) 0.37560(15) 0.0305(6) Uani 1 1 d . . . . .
H7A H 0.776640 0.465529 0.336883 0.037 Uiso 1 1 calc R U . . .
H7B H 0.797903 0.584026 0.368452 0.037 Uiso 1 1 calc R U . . .
C64 C 0.8520(3) -0.0444(2) 0.21517(15) 0.0315(6) Uani 1 1 d . . . . .
H64 H 0.892393 -0.099025 0.211402 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6599(2) 0.19742(18) 0.22992(13) 0.0229(5) Uani 1 1 d . . . . .
C59 C 0.9404(3) 0.3191(2) 0.11046(17) 0.0354(7) Uani 1 1 d . . . . .
H59 H 1.013317 0.371570 0.118918 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6160(3) 0.5721(2) 0.44811(14) 0.0299(6) Uani 1 1 d . . . . .
H3A H 0.637773 0.642952 0.447495 0.036 Uiso 1 1 calc R U . . .
H3B H 0.527208 0.556747 0.453729 0.036 Uiso 1 1 calc R U . . .
C14 C 0.9753(3) 0.6888(2) 0.22889(15) 0.0303(6) Uani 1 1 d . . . . .
H14A H 1.035987 0.688990 0.266737 0.036 Uiso 1 1 calc R U . . .
H14B H 0.985866 0.758555 0.226096 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2426(3) 0.2658(2) 0.01011(15) 0.0335(7) Uani 1 1 d . . . . .
H71 H 0.197545 0.312967 0.000209 0.040 Uiso 1 1 calc R U . . .
C56 C 0.7274(3) 0.1673(2) 0.08561(15) 0.0305(6) Uani 1 1 d . . . . .
H56 H 0.653817 0.115187 0.076409 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8613(3) 0.1299(2) 0.22397(15) 0.0297(6) Uani 1 1 d . . . . .
H62 H 0.908941 0.194200 0.225968 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8307(3) 0.2466(2) 0.42476(16) 0.0385(7) Uani 1 1 d . . . . .
H37 H 0.919678 0.257196 0.434584 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6394(3) 0.21953(19) 0.34630(14) 0.0258(6) Uani 1 1 d . . . . .
C54 C 0.3533(3) 0.1885(2) 0.42552(15) 0.0367(7) Uani 1 1 d . . . . .
H54 H 0.390621 0.189202 0.467643 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2801(3) 0.4227(2) 0.26689(15) 0.0296(6) Uani 1 1 d . . . . .
H23A H 0.278304 0.453899 0.230853 0.036 Uiso 1 1 calc R U . . .
H23B H 0.311598 0.360762 0.253332 0.036 Uiso 1 1 calc R U . . .
C65 C 0.7251(3) -0.0586(2) 0.21651(16) 0.0322(7) Uani 1 1 d . . . . .
H65 H 0.677834 -0.123333 0.213865 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8546(3) 0.5107(2) 0.43505(16) 0.0354(7) Uani 1 1 d . . . . .
H6A H 0.835517 0.440923 0.437957 0.043 Uiso 1 1 calc R U . . .
H6B H 0.943504 0.527353 0.429817 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3177(3) 0.5895(2) 0.35150(16) 0.0336(7) Uani 1 1 d . . . . .
H19A H 0.371759 0.632501 0.392765 0.040 Uiso 1 1 calc R U . . .
H19B H 0.320929 0.628416 0.319480 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7718(3) 0.2399(2) 0.36348(16) 0.0328(7) Uani 1 1 d . . . . .
H38 H 0.821623 0.249232 0.331825 0.039 Uiso 1 1 calc R U . . .
C52 C 0.1706(3) 0.1787(2) 0.34970(16) 0.0358(7) Uani 1 1 d . . . . .
H52 H 0.082595 0.173687 0.339872 0.043 Uiso 1 1 calc R U . . .
C63 C 0.9199(3) 0.0502(2) 0.21937(15) 0.0310(6) Uani 1 1 d . . . . .
H63 H 1.007636 0.060730 0.219107 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4968(3) 0.6962(2) 0.10218(17) 0.0370(7) Uani 1 1 d . . . . .
H25A H 0.478582 0.749374 0.137029 0.044 Uiso 1 1 calc R U . . .
H25B H 0.585663 0.716927 0.097897 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9065(3) 0.6146(2) 0.10850(15) 0.0320(6) Uani 1 1 d . . . . .
H16A H 0.923638 0.568046 0.069706 0.038 Uiso 1 1 calc R U . . .
H16B H 0.914651 0.681493 0.100955 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3137(3) 0.1134(2) -0.02356(15) 0.0349(7) Uani 1 1 d . . . . .
H69 H 0.319316 0.056575 -0.056747 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7002(3) 0.5590(2) 0.50538(15) 0.0326(7) Uani 1 1 d . . . . .
H4A H 0.689921 0.605127 0.546184 0.039 Uiso 1 1 calc R U . . .
H4B H 0.675415 0.489335 0.507974 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0958(3) 0.4895(2) 0.30215(16) 0.0347(7) Uani 1 1 d . . . . .
H21A H 0.010669 0.470654 0.312019 0.042 Uiso 1 1 calc R U . . .
H21B H 0.088783 0.521829 0.266774 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2520(3) 0.5527(2) 0.06231(15) 0.0340(7) Uani 1 1 d . . . . .
H28A H 0.163369 0.535234 0.067792 0.041 Uiso 1 1 calc R U . . .
H28B H 0.266988 0.496579 0.028316 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1468(3) 0.3957(2) 0.28026(17) 0.0361(7) Uani 1 1 d . . . . .
H22A H 0.091136 0.349643 0.240406 0.043 Uiso 1 1 calc R U . . .
H22B H 0.147480 0.360604 0.314332 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8374(3) 0.5812(2) 0.49721(16) 0.0355(7) Uani 1 1 d . . . . .
H5A H 0.862893 0.651545 0.496021 0.043 Uiso 1 1 calc R U . . .
H5B H 0.891665 0.572987 0.534612 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2257(3) 0.1779(2) 0.41117(16) 0.0385(7) Uani 1 1 d . . . . .
H53 H 0.175084 0.170136 0.442759 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1825(3) 0.5634(3) 0.36229(17) 0.0382(7) Uani 1 1 d . . . . .
H20A H 0.181108 0.533694 0.398981 0.046 Uiso 1 1 calc R U . . .
H20B H 0.150852 0.625569 0.374013 0.046 Uiso 1 1 calc R U . . .
C58 C 0.9218(3) 0.2366(2) 0.05747(16) 0.0351(7) Uani 1 1 d . . . . .
H58 H 0.982627 0.231583 0.030041 0.042 Uiso 1 1 calc R U . . .
C46 C 0.2898(3) -0.0051(2) 0.18402(15) 0.0315(6) Uani 1 1 d . . . . .
H46 H 0.362153 -0.005158 0.212971 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2738(3) 0.6483(3) 0.04070(18) 0.0428(8) Uani 1 1 d . . . . .
H27A H 0.222637 0.634992 -0.002809 0.051 Uiso 1 1 calc R U . . .
H27B H 0.245829 0.701447 0.071180 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6303(3) 0.2225(2) 0.45810(16) 0.0394(8) Uani 1 1 d . . . . .
H35 H 0.582403 0.217931 0.491187 0.047 Uiso 1 1 calc R U . . .
C48 C 0.0928(3) -0.0941(2) 0.11430(16) 0.0417(8) Uani 1 1 d . . . . .
H48 H 0.031090 -0.154633 0.094700 0.050 Uiso 1 1 calc R U . . .
C49 C 0.0780(3) -0.0068(3) 0.10009(16) 0.0430(8) Uani 1 1 d . . . . .
H49 H 0.005352 -0.007266 0.071139 0.052 Uiso 1 1 calc R U . . .
O74 O 0.1234(4) 0.1627(3) 0.5574(2) 0.0898(12) Uani 1 1 d . . . . .
C57 C 0.8139(3) 0.1607(2) 0.04413(16) 0.0368(7) Uani 1 1 d . . . . .
H57 H 0.799416 0.104661 0.006841 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4108(3) 0.6846(3) 0.03831(18) 0.0452(9) Uani 1 1 d . . . . .
H26A H 0.422459 0.750029 0.028586 0.054 Uiso 1 1 calc R U . . .
H26B H 0.434938 0.636202 0.002837 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7584(4) 0.2375(3) 0.47251(16) 0.0436(8) Uani 1 1 d . . . . .
H36 H 0.798192 0.241882 0.514935 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1984(3) -0.0934(2) 0.15748(17) 0.0400(8) Uani 1 1 d . . . . .
H47 H 0.207692 -0.152833 0.168622 0.048 Uiso 1 1 calc R U . . .
O79 O 0.3912(4) 0.8743(3) 0.2950(2) 0.0909(12) Uani 1 1 d . . . . .
C75 C 0.0162(5) 0.1530(4) 0.5859(2) 0.0629(11) Uani 1 1 d . . . . .
H75A H -0.060429 0.126924 0.551908 0.075 Uiso 1 1 calc R U . . .
H75B H 0.011208 0.219271 0.613517 0.075 Uiso 1 1 calc R U . . .
C80 C 0.4880(6) 0.9360(3) 0.3392(3) 0.0767(15) Uani 1 1 d . . . . .
H80 H 0.558501 0.975607 0.329353 0.092 Uiso 1 1 calc R U . . .
C76 C 0.0254(5) 0.0818(4) 0.6260(3) 0.0731(13) Uani 1 1 d . . . . .
H76A H 0.058551 0.118965 0.672133 0.088 Uiso 1 1 calc R U . . .
H76B H -0.058109 0.038263 0.622644 0.088 Uiso 1 1 calc R U . . .
C81 C 0.4702(5) 0.9341(4) 0.4054(3) 0.0725(13) Uani 1 1 d . . . . .
H81A H 0.500380 1.001585 0.436815 0.087 Uiso 1 1 calc R U . . .
H81B H 0.513823 0.886359 0.420284 0.087 Uiso 1 1 calc R U . . .
C78 C 0.1921(5) 0.0924(4) 0.5667(3) 0.0818(16) Uani 1 1 d . . . . .
H78 H 0.272094 0.088022 0.555444 0.098 Uiso 1 1 calc R U . . .
C83 C 0.2885(5) 0.8903(5) 0.3239(3) 0.0789(15) Uani 1 1 d . . . . .
H83 H 0.210166 0.895758 0.302686 0.095 Uiso 1 1 calc R U . . .
C82 C 0.3223(6) 0.8975(6) 0.3954(3) 0.095(2) Uani 1 1 d . . . . .
H82A H 0.297395 0.831682 0.403825 0.114 Uiso 1 1 calc R U . . .
H82B H 0.284303 0.947244 0.422907 0.114 Uiso 1 1 calc R U . . .
C77 C 0.1122(7) 0.0219(5) 0.5992(3) 0.0913(19) Uani 1 1 d . . . . .
H77A H 0.066029 -0.041704 0.566914 0.110 Uiso 1 1 calc R U . . .
H77B H 0.166020 0.006571 0.633875 0.110 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
P8 Ni1 P11 91.13(3) . . ?
O73 Ni1 P8 167.59(6) . . ?
O73 Ni1 P11 101.12(6) . . ?
O73 Ni1 C43 40.96(10) . . ?
C43 Ni1 P8 126.74(8) . . ?
C43 Ni1 P11 142.08(8) . . ?
C2 P8 Ni1 121.06(10) . . ?
C2 P8 C9 101.52(12) . . ?
C2 P8 C18 103.67(13) . . ?
C9 P8 Ni1 106.40(10) . . ?
C9 P8 C18 105.82(13) . . ?
C18 P8 Ni1 116.49(9) . . ?
C12 P11 Ni1 114.91(9) . . ?
C24 P11 Ni1 116.86(9) . . ?
C24 P11 C12 104.35(13) . . ?
C10 P11 Ni1 108.27(9) . . ?
C10 P11 C12 105.39(13) . . ?
C10 P11 C24 106.16(13) . . ?
C43 O73 Ni1 76.31(14) . . ?
C67 C44 C43 113.0(2) . . ?
C30 C44 C43 124.0(2) . . ?
C30 C44 C67 122.7(2) . . ?
O73 C43 Ni1 62.73(12) . . ?
O73 C43 C44 116.1(2) . . ?
O73 C43 C42 115.4(2) . . ?
C44 C43 Ni1 120.62(19) . . ?
C42 C43 Ni1 125.88(17) . . ?
C42 C43 C44 108.3(2) . . ?
C72 C67 C44 120.0(2) . . ?
C68 C67 C44 121.3(2) . . ?
C68 C67 C72 118.7(3) . . ?
P11 C12 H12 108.7 . . ?
C13 C12 P11 110.15(19) . . ?
C13 C12 H12 108.7 . . ?
C17 C12 P11 110.61(17) . . ?
C17 C12 H12 108.7 . . ?
C17 C12 C13 109.9(2) . . ?
C40 C31 C30 120.7(2) . . ?
C40 C31 C32 119.4(2) . . ?
C32 C31 C30 119.7(2) . . ?
P8 C2 H2 107.2 . . ?
C7 C2 P8 109.48(19) . . ?
C7 C2 H2 107.2 . . ?
C3 C2 P8 114.41(19) . . ?
C3 C2 H2 107.2 . . ?
C3 C2 C7 111.0(2) . . ?
C55 C42 C43 115.5(2) . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 C55 121.5(2) . . ?
P11 C24 H24 106.3 . . ?
C29 C24 P11 111.21(19) . . ?
C29 C24 H24 106.3 . . ?
C25 C24 P11 117.2(2) . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C29 108.8(2) . . ?
C66 C61 C41 117.2(3) . . ?
C66 C61 C62 117.9(3) . . ?
C62 C61 C41 124.9(2) . . ?
C31 C40 C41 122.8(2) . . ?
C31 C40 C39 120.5(3) . . ?
C39 C40 C41 116.5(2) . . ?
C44 C30 C31 121.7(2) . . ?
C44 C30 C45 120.9(2) . . ?
C31 C30 C45 117.0(2) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.1(3) . . ?
C65 C66 H66 119.4 . . ?
C50 C45 C30 123.6(3) . . ?
C46 C45 C30 118.6(3) . . ?
C46 C45 C50 117.7(3) . . ?
C60 C55 C42 121.2(2) . . ?
C56 C55 C42 120.9(2) . . ?
C56 C55 C60 117.9(3) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.0(2) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C24 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C24 111.0(2) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C51 C32 C31 121.8(3) . . ?
C51 C32 C33 117.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
P8 C9 H9A 109.2 . . ?
P8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 P8 112.03(18) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C67 C72 H72 119.4 . . ?
C71 C72 C67 121.1(3) . . ?
C71 C72 H72 119.4 . . ?
P8 C18 H18 106.7 . . ?
C23 C18 P8 110.6(2) . . ?
C23 C18 H18 106.7 . . ?
C23 C18 C19 109.9(2) . . ?
C19 C18 P8 115.7(2) . . ?
C19 C18 H18 106.7 . . ?
C39 C34 C33 119.0(3) . . ?
C39 C34 C35 118.7(3) . . ?
C35 C34 C33 122.3(3) . . ?
C32 C51 H51 118.9 . . ?
C52 C51 C32 122.1(3) . . ?
C52 C51 H51 118.9 . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.4(3) . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.8(3) . . ?
C59 C60 H60 119.6 . . ?
P11 C10 H10A 109.5 . . ?
P11 C10 H10B 109.5 . . ?
C9 C10 P11 110.86(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 C12 111.4(2) . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(3) . . ?
C69 C68 H68 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.8(2) . . ?
C32 C33 C34 119.0(3) . . ?
C54 C33 C32 119.3(3) . . ?
C54 C33 C34 121.7(3) . . ?
C2 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C2 112.4(3) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C65 C64 H64 120.4 . . ?
C65 C64 C63 119.2(3) . . ?
C63 C64 H64 120.4 . . ?
C42 C41 C61 122.4(3) . . ?
C42 C41 C40 121.8(2) . . ?
C40 C41 C61 115.4(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H59 119.7 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.1(2) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C13 C14 C15 111.1(2) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C72 C71 C70 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H56 119.4 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62 119.7 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C34 C39 C40 120.6(3) . . ?
C34 C39 C38 118.3(3) . . ?
C38 C39 C40 121.1(3) . . ?
C33 C54 H54 119.2 . . ?
C53 C54 C33 121.7(3) . . ?
C53 C54 H54 119.2 . . ?
C18 C23 H23A 109.3 . . ?
C18 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C18 111.5(3) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C66 C65 H65 119.8 . . ?
C64 C65 C66 120.5(3) . . ?
C64 C65 H65 119.8 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 C7 111.8(3) . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.5(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C64 C63 C62 120.7(3) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 C24 110.8(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.9(3) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 C20 110.4(3) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C29 C28 C27 111.5(2) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 C23 110.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C6 C5 C4 110.2(2) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 C19 112.0(3) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 119.9(3) . . ?
C57 C58 H58 120.0 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 C28 111.7(3) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.5(3) . . ?
C48 C49 H49 119.7 . . ?
C78 O74 C75 110.8(4) . . ?
C56 C57 C58 119.6(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 C25 112.1(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C46 C47 C48 119.3(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C80 O79 C83 102.8(4) . . ?
O74 C75 H75A 110.1 . . ?
O74 C75 H75B 110.1 . . ?
O74 C75 C76 108.1(4) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O79 C80 H80 124.7 . . ?
O79 C80 C81 110.7(5) . . ?
C81 C80 H80 124.7 . . ?
C75 C76 H76A 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C77 C76 C75 105.2(5) . . ?
C77 C76 H76A 110.7 . . ?
C77 C76 H76B 110.7 . . ?
C80 C81 H81A 111.5 . . ?
C80 C81 H81B 111.5 . . ?
C80 C81 C82 101.6(5) . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
O74 C78 H78 126.6 . . ?
O74 C78 C77 106.8(4) . . ?
C77 C78 H78 126.6 . . ?
O79 C83 H83 125.8 . . ?
O79 C83 C82 108.4(5) . . ?
C82 C83 H83 125.8 . . ?
C81 C82 H82A 111.9 . . ?
C81 C82 H82B 111.9 . . ?
C83 C82 C81 99.4(4) . . ?
C83 C82 H82A 111.9 . . ?
C83 C82 H82B 111.9 . . ?
H82A C82 H82B 109.6 . . ?
C76 C77 C78 102.8(5) . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
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 P8 2.1545(8) . ?
Ni1 P11 2.1735(7) . ?
Ni1 O73 1.8191(19) . ?
Ni1 C43 1.988(3) . ?
P8 C2 1.857(3) . ?
P8 C9 1.866(3) . ?
P8 C18 1.870(3) . ?
P11 C12 1.849(3) . ?
P11 C24 1.843(3) . ?
P11 C10 1.841(3) . ?
O73 C43 1.342(3) . ?
C44 C43 1.513(3) . ?
C44 C67 1.496(4) . ?
C44 C30 1.356(4) . ?
C43 C42 1.513(4) . ?
C67 C72 1.391(4) . ?
C67 C68 1.389(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.542(4) . ?
C12 C17 1.539(4) . ?
C31 C40 1.378(4) . ?
C31 C30 1.499(4) . ?
C31 C32 1.451(4) . ?
C2 H2 1.0000 . ?
C2 C7 1.547(4) . ?
C2 C3 1.530(4) . ?
C42 C55 1.483(4) . ?
C42 C41 1.354(4) . ?
C24 H24 1.0000 . ?
C24 C29 1.536(4) . ?
C24 C25 1.532(4) . ?
C61 C66 1.391(4) . ?
C61 C41 1.503(4) . ?
C61 C62 1.398(4) . ?
C40 C41 1.487(4) . ?
C40 C39 1.461(4) . ?
C30 C45 1.506(3) . ?
C66 H66 0.9500 . ?
C66 C65 1.385(4) . ?
C45 C50 1.404(4) . ?
C45 C46 1.394(4) . ?
C55 C60 1.400(4) . ?
C55 C56 1.395(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.525(4) . ?
C32 C51 1.417(4) . ?
C32 C33 1.423(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.536(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.382(4) . ?
C18 H18 1.0000 . ?
C18 C23 1.536(4) . ?
C18 C19 1.539(4) . ?
C34 C33 1.458(4) . ?
C34 C39 1.410(4) . ?
C34 C35 1.415(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.397(5) . ?
C70 C69 1.379(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.383(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.530(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.391(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.533(4) . ?
C15 C16 1.518(4) . ?
C33 C54 1.416(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.533(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(4) . ?
C64 C63 1.381(4) . ?
C59 H59 0.9500 . ?
C59 C58 1.375(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C71 H71 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.389(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(4) . ?
C37 C36 1.399(5) . ?
C39 C38 1.414(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.371(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.528(4) . ?
C65 H65 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.515(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.527(4) . ?
C38 H38 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.397(5) . ?
C63 H63 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C69 H69 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(4) . ?
C21 C20 1.526(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C53 H53 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C57 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.511(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(5) . ?
C48 C47 1.394(5) . ?
C49 H49 0.9500 . ?
O74 C75 1.399(6) . ?
O74 C78 1.392(7) . ?
C57 H57 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 H36 0.9500 . ?
C47 H47 0.9500 . ?
O79 C80 1.337(7) . ?
O79 C83 1.386(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.498(7) . ?
C80 H80 0.9500 . ?
C80 C81 1.481(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.467(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.583(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.567(9) . ?
C83 H83 0.9500 . ?
C83 C82 1.521(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
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
Ni1 P8 C2 C7 44.7(2) . . . . ?
Ni1 P8 C2 C3 169.99(16) . . . . ?
Ni1 P8 C9 C10 32.2(2) . . . . ?
Ni1 P8 C18 C23 3.2(2) . . . . ?
Ni1 P8 C18 C19 -122.6(2) . . . . ?
Ni1 P11 C12 C13 -54.5(2) . . . . ?
Ni1 P11 C12 C17 67.3(2) . . . . ?
Ni1 P11 C24 C29 56.8(2) . . . . ?
Ni1 P11 C24 C25 -177.2(2) . . . . ?
Ni1 P11 C10 C9 25.5(2) . . . . ?
Ni1 O73 C43 C44 112.7(2) . . . . ?
Ni1 O73 C43 C42 -119.0(2) . . . . ?
Ni1 C43 C42 C55 -91.3(3) . . . . ?
Ni1 C43 C42 C41 98.7(3) . . . . ?
P8 Ni1 O73 C43 -8.8(4) . . . . ?
P8 C2 C7 C6 177.2(2) . . . . ?
P8 C2 C3 C4 -177.6(2) . . . . ?
P8 C9 C10 P11 -36.9(3) . . . . ?
P8 C18 C23 C22 175.8(2) . . . . ?
P8 C18 C19 C20 179.1(2) . . . . ?
P11 Ni1 O73 C43 -179.54(13) . . . . ?
P11 C12 C13 C14 177.46(19) . . . . ?
P11 C12 C17 C16 -176.38(19) . . . . ?
P11 C24 C29 C28 -170.6(2) . . . . ?
P11 C24 C25 C26 174.4(3) . . . . ?
O73 C43 C42 C55 -17.7(3) . . . . ?
O73 C43 C42 C41 172.3(2) . . . . ?
C44 C43 C42 C55 114.4(2) . . . . ?
C44 C43 C42 C41 -55.6(3) . . . . ?
C44 C67 C72 C71 -179.2(3) . . . . ?
C44 C67 C68 C69 -179.2(3) . . . . ?
C44 C30 C45 C50 -44.7(4) . . . . ?
C44 C30 C45 C46 132.2(3) . . . . ?
C43 C44 C67 C72 -77.6(3) . . . . ?
C43 C44 C67 C68 101.2(3) . . . . ?
C43 C44 C30 C31 7.7(4) . . . . ?
C43 C44 C30 C45 -165.6(3) . . . . ?
C43 C42 C55 C60 88.6(3) . . . . ?
C43 C42 C55 C56 -93.8(3) . . . . ?
C43 C42 C41 C61 157.9(2) . . . . ?
C43 C42 C41 C40 -15.0(4) . . . . ?
C67 C44 C43 Ni1 91.0(3) . . . . ?
C67 C44 C43 O73 18.6(3) . . . . ?
C67 C44 C43 C42 -113.1(2) . . . . ?
C67 C44 C30 C31 -179.2(2) . . . . ?
C67 C44 C30 C45 7.4(4) . . . . ?
C67 C72 C71 C70 -1.8(5) . . . . ?
C67 C68 C69 C70 -1.3(5) . . . . ?
C12 P11 C24 C29 -175.11(19) . . . . ?
C12 P11 C24 C25 -49.1(3) . . . . ?
C12 P11 C10 C9 -97.9(2) . . . . ?
C12 C13 C14 C15 -56.1(3) . . . . ?
C12 C17 C16 C15 55.8(3) . . . . ?
C31 C40 C41 C42 53.2(3) . . . . ?
C31 C40 C41 C61 -120.1(3) . . . . ?
C31 C40 C39 C34 5.1(4) . . . . ?
C31 C40 C39 C38 -174.6(2) . . . . ?
C31 C30 C45 C50 141.7(3) . . . . ?
C31 C30 C45 C46 -41.4(4) . . . . ?
C31 C32 C51 C52 175.0(3) . . . . ?
C31 C32 C33 C34 6.0(4) . . . . ?
C31 C32 C33 C54 -174.3(2) . . . . ?
C2 P8 C9 C10 159.7(2) . . . . ?
C2 P8 C18 C23 -132.4(2) . . . . ?
C2 P8 C18 C19 101.8(2) . . . . ?
C2 C7 C6 C5 -52.7(3) . . . . ?
C2 C3 C4 C5 58.2(3) . . . . ?
C42 C55 C60 C59 175.1(3) . . . . ?
C42 C55 C56 C57 -175.7(3) . . . . ?
C24 P11 C12 C13 176.25(18) . . . . ?
C24 P11 C12 C17 -62.0(2) . . . . ?
C24 P11 C10 C9 151.75(19) . . . . ?
C24 C29 C28 C27 -56.5(4) . . . . ?
C24 C25 C26 C27 56.5(4) . . . . ?
C61 C66 C65 C64 0.0(5) . . . . ?
C61 C62 C63 C64 1.2(5) . . . . ?
C40 C31 C30 C44 -47.5(4) . . . . ?
C40 C31 C30 C45 126.0(3) . . . . ?
C40 C31 C32 C51 177.1(2) . . . . ?
C40 C31 C32 C33 -4.2(4) . . . . ?
C40 C39 C38 C37 -175.5(3) . . . . ?
C30 C44 C43 Ni1 -95.4(3) . . . . ?
C30 C44 C43 O73 -167.7(3) . . . . ?
C30 C44 C43 C42 60.6(3) . . . . ?
C30 C44 C67 C72 108.7(3) . . . . ?
C30 C44 C67 C68 -72.5(4) . . . . ?
C30 C31 C40 C41 -1.1(4) . . . . ?
C30 C31 C40 C39 -176.8(2) . . . . ?
C30 C31 C32 C51 -7.5(4) . . . . ?
C30 C31 C32 C33 171.2(2) . . . . ?
C30 C45 C50 C49 174.0(3) . . . . ?
C30 C45 C46 C47 -175.4(3) . . . . ?
C66 C61 C41 C42 -123.5(3) . . . . ?
C66 C61 C41 C40 49.8(3) . . . . ?
C66 C61 C62 C63 -0.9(4) . . . . ?
C45 C50 C49 C48 1.7(5) . . . . ?
C45 C46 C47 C48 0.8(5) . . . . ?
C55 C42 C41 C61 -11.5(4) . . . . ?
C55 C42 C41 C40 175.6(2) . . . . ?
C55 C60 C59 C58 0.8(5) . . . . ?
C55 C56 C57 C58 0.2(5) . . . . ?
C13 C12 C17 C16 -54.5(3) . . . . ?
C29 C24 C25 C26 -58.4(4) . . . . ?
C29 C28 C27 C26 53.0(4) . . . . ?
C32 C31 C40 C41 174.2(2) . . . . ?
C32 C31 C40 C39 -1.4(4) . . . . ?
C32 C31 C30 C44 137.1(3) . . . . ?
C32 C31 C30 C45 -49.3(3) . . . . ?
C32 C51 C52 C53 0.5(5) . . . . ?
C32 C33 C54 C53 -2.2(4) . . . . ?
C9 P8 C2 C7 -72.6(2) . . . . ?
C9 P8 C2 C3 52.7(2) . . . . ?
C9 P8 C18 C23 121.2(2) . . . . ?
C9 P8 C18 C19 -4.6(2) . . . . ?
C72 C67 C68 C69 -0.5(4) . . . . ?
C18 P8 C2 C7 177.73(19) . . . . ?
C18 P8 C2 C3 -57.0(2) . . . . ?
C18 P8 C9 C10 -92.4(2) . . . . ?
C18 C23 C22 C21 58.2(3) . . . . ?
C18 C19 C20 C21 -53.7(4) . . . . ?
C34 C33 C54 C53 177.5(3) . . . . ?
C34 C39 C38 C37 4.8(4) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C51 C32 C33 C34 -175.2(2) . . . . ?
C51 C32 C33 C54 4.6(4) . . . . ?
C51 C52 C53 C54 2.1(5) . . . . ?
C60 C55 C56 C57 2.0(4) . . . . ?
C60 C59 C58 C57 1.4(5) . . . . ?
C10 P11 C12 C13 64.6(2) . . . . ?
C10 P11 C12 C17 -173.63(19) . . . . ?
C10 P11 C24 C29 -64.1(2) . . . . ?
C10 P11 C24 C25 62.0(3) . . . . ?
C17 C12 C13 C14 55.3(3) . . . . ?
C68 C67 C72 C71 2.0(4) . . . . ?
C50 C45 C46 C47 1.7(5) . . . . ?
C33 C32 C51 C52 -3.8(4) . . . . ?
C33 C34 C39 C40 -3.2(4) . . . . ?
C33 C34 C39 C38 176.5(2) . . . . ?
C33 C34 C35 C36 -179.5(3) . . . . ?
C33 C54 C53 C52 -1.2(5) . . . . ?
C7 C2 C3 C4 -53.1(3) . . . . ?
C7 C6 C5 C4 57.3(3) . . . . ?
C41 C42 C55 C60 -101.4(3) . . . . ?
C41 C42 C55 C56 76.3(3) . . . . ?
C41 C61 C66 C65 178.9(3) . . . . ?
C41 C61 C62 C63 -179.3(3) . . . . ?
C41 C40 C39 C34 -170.8(2) . . . . ?
C41 C40 C39 C38 9.5(3) . . . . ?
C59 C58 C57 C56 -1.9(5) . . . . ?
C3 C2 C7 C6 49.9(3) . . . . ?
C3 C4 C5 C6 -59.6(3) . . . . ?
C14 C15 C16 C17 -55.6(3) . . . . ?
C71 C70 C69 C68 1.5(5) . . . . ?
C56 C55 C60 C59 -2.5(4) . . . . ?
C62 C61 C66 C65 0.3(4) . . . . ?
C62 C61 C41 C42 54.9(4) . . . . ?
C62 C61 C41 C40 -131.8(3) . . . . ?
C39 C40 C41 C42 -131.0(3) . . . . ?
C39 C40 C41 C61 55.7(3) . . . . ?
C39 C34 C33 C32 -2.3(4) . . . . ?
C39 C34 C33 C54 178.0(3) . . . . ?
C39 C34 C35 C36 0.5(5) . . . . ?
C23 C18 C19 C20 53.0(3) . . . . ?
C65 C64 C63 C62 -0.9(5) . . . . ?
C19 C18 C23 C22 -55.2(3) . . . . ?
C38 C37 C36 C35 -0.2(5) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C25 C24 C29 C28 58.8(3) . . . . ?
C16 C15 C14 C13 55.5(3) . . . . ?
C69 C70 C71 C72 0.0(5) . . . . ?
C28 C27 C26 C25 -53.1(4) . . . . ?
C22 C21 C20 C19 55.1(4) . . . . ?
C20 C21 C22 C23 -57.2(4) . . . . ?
C46 C45 C50 C49 -3.0(5) . . . . ?
C35 C34 C33 C32 177.7(3) . . . . ?
C35 C34 C33 C54 -2.0(4) . . . . ?
C35 C34 C39 C40 176.8(2) . . . . ?
C35 C34 C39 C38 -3.5(4) . . . . ?
C49 C48 C47 C46 -2.2(5) . . . . ?
O74 C75 C76 C77 -22.2(6) . . . . ?
O74 C78 C77 C76 -19.5(6) . . . . ?
C36 C37 C38 C39 -3.0(5) . . . . ?
C47 C48 C49 C50 0.9(5) . . . . ?
O79 C80 C81 C82 -23.5(6) . . . . ?
O79 C83 C82 C81 25.7(6) . . . . ?
C75 O74 C78 C77 6.3(6) . . . . ?
C75 C76 C77 C78 24.4(6) . . . . ?
C80 O79 C83 C82 -41.4(6) . . . . ?
C80 C81 C82 C83 -1.9(6) . . . . ?
C78 O74 C75 C76 9.5(6) . . . . ?
C83 O79 C80 C81 40.7(6) . . . . ?
