#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:05:53 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/80/4128088.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_4128088
loop_
_publ_author_name
'Diccianni, Justin B.'
'Katigbak, Joseph'
'Hu, Chunhua'
'Diao, Tianning'
_publ_section_title
;
 Mechanistic Characterization of (Xantphos)Ni(I)-Mediated Alkyl Bromide
 Activation: Oxidative Addition, Electron Transfer, or Halogen-Atom
 Abstraction.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1788
_journal_page_last               1796
_journal_paper_doi               10.1021/jacs.8b13499
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C67 H108 N2 Ni2 O2 P4'
_chemical_formula_weight         1214.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 109.287(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.191(3)
_cell_length_b                   37.515(7)
_cell_length_c                   23.841(4)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.35
_cell_volume                     14513(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond (Brakdenburg & Putz, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            175557
_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         26.387
_diffrn_reflns_theta_min         1.255
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       plate
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         29689
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0479
_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)+(0.0503P)²+7.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22417
_reflns_number_total             29689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b13499_si_010.cif
_cod_data_source_block           17tnd19h_sq
_cod_original_cell_volume        14512(4)
_cod_database_code               4128088
_shelx_shelxl_version_number     2017/1
_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   0.755
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.09707(2) 0.34112(2) 0.43662(2) 0.01837(8) Uani 1 1 d . . . . .
Ni2 Ni 0.24571(2) 0.40269(2) 0.61050(2) 0.01910(8) Uani 1 1 d . . . . .
P1 P 0.02117(4) 0.29659(2) 0.44741(3) 0.01803(14) Uani 1 1 d . . . . .
P2 P 0.12007(4) 0.36066(2) 0.35750(3) 0.01923(14) Uani 1 1 d . . . . .
P3 P 0.17212(4) 0.44751(2) 0.62339(3) 0.02008(15) Uani 1 1 d . . . . .
P4 P 0.36431(4) 0.38214(2) 0.66818(3) 0.02107(15) Uani 1 1 d . . . . .
O1 O 0.11974(10) 0.28134(4) 0.36759(7) 0.0184(4) Uani 1 1 d . . . . .
O2 O 0.25420(11) 0.40645(5) 0.73482(8) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.15840(13) 0.36202(6) 0.50376(9) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.19495(13) 0.37684(6) 0.54624(10) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.06549(15) 0.25348(7) 0.36618(11) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.01477(16) 0.25645(7) 0.40083(11) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.06485(16) 0.22440(7) 0.32930(11) 0.0199(5) Uani 1 1 d . . . . .
C4 C 0.01077(17) 0.19666(7) 0.32776(12) 0.0251(6) Uani 1 1 d . . . . .
H4 H 0.009175 0.176462 0.303370 0.030 Uiso 1 1 calc R U . . .
C5 C -0.04104(17) 0.19830(7) 0.36173(12) 0.0279(6) Uani 1 1 d . . . . .
H5 H -0.077883 0.179210 0.360501 0.033 Uiso 1 1 calc R U . . .
C6 C -0.03923(17) 0.22760(7) 0.39732(11) 0.0243(6) Uani 1 1 d . . . . .
H6 H -0.075366 0.228312 0.420049 0.029 Uiso 1 1 calc R U . . .
C7 C 0.11455(15) 0.32800(7) 0.29799(11) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.11769(15) 0.29160(7) 0.31084(11) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.11738(15) 0.26466(7) 0.27033(11) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.11051(16) 0.27473(8) 0.21286(11) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.109430 0.257100 0.184015 0.028 Uiso 1 1 calc R U . . .
C11 C 0.10522(16) 0.31048(8) 0.19759(12) 0.0260(6) Uani 1 1 d . . . . .
H11 H 0.099347 0.317125 0.157950 0.031 Uiso 1 1 calc R U . . .
C12 C 0.10835(16) 0.33667(7) 0.23915(11) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.106284 0.361011 0.227774 0.027 Uiso 1 1 calc R U . . .
C13 C 0.12295(16) 0.22625(7) 0.29280(11) 0.0221(6) Uani 1 1 d . . . . .
C14 C 0.21220(17) 0.21915(8) 0.33388(13) 0.0298(7) Uani 1 1 d . . . . .
H14A H 0.249701 0.220505 0.310660 0.045 Uiso 1 1 calc R U . . .
H14B H 0.215508 0.195350 0.351481 0.045 Uiso 1 1 calc R U . . .
H14C H 0.227955 0.237077 0.365537 0.045 Uiso 1 1 calc R U . . .
C15 C 0.10052(17) 0.19908(7) 0.24216(12) 0.0264(6) Uani 1 1 d . . . . .
H15A H 0.044237 0.203556 0.215612 0.040 Uiso 1 1 calc R U . . .
H15B H 0.104006 0.174965 0.258605 0.040 Uiso 1 1 calc R U . . .
H15C H 0.138954 0.201307 0.219791 0.040 Uiso 1 1 calc R U . . .
C16 C 0.06916(16) 0.27568(7) 0.52373(11) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.03524(17) 0.23960(7) 0.53544(12) 0.0264(6) Uani 1 1 d . . . . .
H17A H -0.023583 0.241962 0.529982 0.040 Uiso 1 1 calc R U . . .
H17B H 0.064872 0.231989 0.576256 0.040 Uiso 1 1 calc R U . . .
H17C H 0.042784 0.221822 0.507561 0.040 Uiso 1 1 calc R U . . .
C18 C 0.06474(17) 0.30255(8) 0.57136(11) 0.0261(6) Uani 1 1 d . . . . .
H18A H 0.082945 0.326020 0.562559 0.039 Uiso 1 1 calc R U . . .
H18B H 0.100626 0.294571 0.610497 0.039 Uiso 1 1 calc R U . . .
H18C H 0.007848 0.304181 0.571368 0.039 Uiso 1 1 calc R U . . .
C19 C 0.16032(16) 0.27023(8) 0.52948(12) 0.0266(6) Uani 1 1 d . . . . .
H19A H 0.164025 0.253640 0.498706 0.040 Uiso 1 1 calc R U . . .
H19B H 0.190312 0.260405 0.568782 0.040 Uiso 1 1 calc R U . . .
H19C H 0.184603 0.293167 0.524608 0.040 Uiso 1 1 calc R U . . .
C20 C -0.08988(15) 0.30952(7) 0.43574(12) 0.0228(6) Uani 1 1 d . . . . .
C21 C -0.13697(17) 0.28915(8) 0.46983(13) 0.0288(6) Uani 1 1 d . . . . .
H21A H -0.194123 0.297566 0.457454 0.043 Uiso 1 1 calc R U . . .
H21B H -0.110804 0.293203 0.512556 0.043 Uiso 1 1 calc R U . . .
H21C H -0.136201 0.263617 0.461344 0.043 Uiso 1 1 calc R U . . .
C22 C -0.08703(17) 0.34903(8) 0.45377(13) 0.0286(6) Uani 1 1 d . . . . .
H22A H -0.058099 0.362799 0.431804 0.043 Uiso 1 1 calc R U . . .
H22B H -0.057837 0.351334 0.496521 0.043 Uiso 1 1 calc R U . . .
H22C H -0.143344 0.358110 0.444447 0.043 Uiso 1 1 calc R U . . .
C23 C -0.13722(17) 0.30689(8) 0.36866(12) 0.0286(6) Uani 1 1 d . . . . .
H23A H -0.104536 0.317839 0.346472 0.043 Uiso 1 1 calc R U . . .
H23B H -0.190016 0.319387 0.359511 0.043 Uiso 1 1 calc R U . . .
H23C H -0.147232 0.281770 0.357280 0.043 Uiso 1 1 calc R U . . .
C24 C 0.23248(17) 0.37467(8) 0.37669(12) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.28222(17) 0.34323(8) 0.41211(13) 0.0318(7) Uani 1 1 d . . . . .
H25A H 0.271803 0.321930 0.386909 0.048 Uiso 1 1 calc R U . . .
H25B H 0.265493 0.338707 0.446973 0.048 Uiso 1 1 calc R U . . .
H25C H 0.341110 0.348992 0.425040 0.048 Uiso 1 1 calc R U . . .
C26 C 0.26300(18) 0.38187(9) 0.32413(13) 0.0341(7) Uani 1 1 d . . . . .
H26A H 0.254531 0.360566 0.299033 0.051 Uiso 1 1 calc R U . . .
H26B H 0.321821 0.387767 0.339067 0.051 Uiso 1 1 calc R U . . .
H26C H 0.232148 0.401871 0.300721 0.051 Uiso 1 1 calc R U . . .
C27 C 0.24918(19) 0.40768(8) 0.41742(13) 0.0327(7) Uani 1 1 d . . . . .
H27A H 0.221913 0.428505 0.394455 0.049 Uiso 1 1 calc R U . . .
H27B H 0.308677 0.411975 0.433620 0.049 Uiso 1 1 calc R U . . .
H27C H 0.227555 0.403547 0.450101 0.049 Uiso 1 1 calc R U . . .
C28 C 0.04932(18) 0.39889(7) 0.31930(12) 0.0280(6) Uani 1 1 d . . . . .
C29 C 0.0347(2) 0.42034(8) 0.36979(13) 0.0367(8) Uani 1 1 d . . . . .
H29A H -0.005148 0.439401 0.352904 0.055 Uiso 1 1 calc R U . . .
H29B H 0.086842 0.430770 0.394855 0.055 Uiso 1 1 calc R U . . .
H29C H 0.013013 0.404513 0.393824 0.055 Uiso 1 1 calc R U . . .
C30 C 0.0778(2) 0.42538(8) 0.28102(13) 0.0371(7) Uani 1 1 d . . . . .
H30A H 0.085826 0.412771 0.247340 0.056 Uiso 1 1 calc R U . . .
H30B H 0.129917 0.436343 0.305060 0.056 Uiso 1 1 calc R U . . .
H30C H 0.035933 0.443950 0.266211 0.056 Uiso 1 1 calc R U . . .
C31 C -0.03301(18) 0.38224(9) 0.28174(14) 0.0372(7) Uani 1 1 d . . . . .
H31A H -0.074697 0.401001 0.268119 0.056 Uiso 1 1 calc R U . . .
H31B H -0.050823 0.364967 0.305846 0.056 Uiso 1 1 calc R U . . .
H31C H -0.026062 0.370136 0.247278 0.056 Uiso 1 1 calc R U . . .
C32 C 0.17514(16) 0.45909(7) 0.69982(11) 0.0225(6) Uani 1 1 d . . . . .
C33 C 0.21746(16) 0.43729(7) 0.74695(12) 0.0232(6) Uani 1 1 d . . . . .
C34 C 0.22629(18) 0.44423(7) 0.80642(12) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.18832(18) 0.47460(8) 0.81840(13) 0.0301(7) Uani 1 1 d . . . . .
H35 H 0.192798 0.480136 0.858235 0.036 Uiso 1 1 calc R U . . .
C36 C 0.14401(18) 0.49687(8) 0.77273(13) 0.0303(7) Uani 1 1 d . . . . .
H36 H 0.117602 0.517408 0.781295 0.036 Uiso 1 1 calc R U . . .
C37 C 0.13802(16) 0.48932(8) 0.71450(13) 0.0272(6) Uani 1 1 d . . . . .
H37 H 0.107964 0.505059 0.683760 0.033 Uiso 1 1 calc R U . . .
C38 C 0.39370(17) 0.38979(7) 0.74896(12) 0.0248(6) Uani 1 1 d . . . . .
C39 C 0.33388(17) 0.40080(7) 0.77318(11) 0.0239(6) Uani 1 1 d . . . . .
C40 C 0.34896(19) 0.40653(7) 0.83402(12) 0.0292(7) Uani 1 1 d . . . . .
C41 C 0.4287(2) 0.40154(8) 0.87224(13) 0.0379(8) Uani 1 1 d . . . . .
H41 H 0.441263 0.405295 0.913696 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4902(2) 0.39111(8) 0.85015(14) 0.0399(8) Uani 1 1 d . . . . .
H42 H 0.544866 0.388020 0.876620 0.048 Uiso 1 1 calc R U . . .
C43 C 0.47313(18) 0.38511(8) 0.79008(13) 0.0331(7) Uani 1 1 d . . . . .
H43 H 0.516344 0.377617 0.776215 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2760(2) 0.41755(8) 0.85284(12) 0.0325(7) Uani 1 1 d . . . . .
C45 C 0.2218(2) 0.38424(9) 0.85122(14) 0.0460(9) Uani 1 1 d . . . . .
H45A H 0.203739 0.374030 0.811137 0.069 Uiso 1 1 calc R U . . .
H45B H 0.173505 0.391158 0.861867 0.069 Uiso 1 1 calc R U . . .
H45C H 0.253942 0.366488 0.879641 0.069 Uiso 1 1 calc R U . . .
C46 C 0.3034(2) 0.43335(9) 0.91587(13) 0.0406(8) Uani 1 1 d . . . . .
H46A H 0.335804 0.454989 0.916973 0.061 Uiso 1 1 calc R U . . .
H46B H 0.337140 0.415875 0.944065 0.061 Uiso 1 1 calc R U . . .
H46C H 0.254713 0.439253 0.926761 0.061 Uiso 1 1 calc R U . . .
C47 C 0.05726(16) 0.43838(8) 0.58801(12) 0.0263(6) Uani 1 1 d . . . . .
C48 C 0.04542(18) 0.40193(8) 0.61412(14) 0.0331(7) Uani 1 1 d . . . . .
H48A H -0.011575 0.393930 0.595425 0.050 Uiso 1 1 calc R U . . .
H48B H 0.057235 0.404255 0.657076 0.050 Uiso 1 1 calc R U . . .
H48C H 0.083093 0.384476 0.606423 0.050 Uiso 1 1 calc R U . . .
C49 C 0.03758(17) 0.43462(8) 0.52088(12) 0.0336(7) Uani 1 1 d . . . . .
H49A H -0.019210 0.426196 0.502834 0.050 Uiso 1 1 calc R U . . .
H49B H 0.075543 0.417432 0.512873 0.050 Uiso 1 1 calc R U . . .
H49C H 0.043779 0.457808 0.503918 0.050 Uiso 1 1 calc R U . . .
C50 C -0.00457(17) 0.46447(8) 0.59996(14) 0.0353(7) Uani 1 1 d . . . . .
H50A H 0.003859 0.488358 0.586340 0.053 Uiso 1 1 calc R U . . .
H50B H 0.003933 0.465140 0.642670 0.053 Uiso 1 1 calc R U . . .
H50C H -0.060880 0.456536 0.578482 0.053 Uiso 1 1 calc R U . . .
C51 C 0.20233(17) 0.49027(7) 0.59319(12) 0.0259(6) Uani 1 1 d . . . . .
C52 C 0.22496(19) 0.47941(8) 0.53826(13) 0.0328(7) Uani 1 1 d . . . . .
H52A H 0.175276 0.471491 0.506663 0.049 Uiso 1 1 calc R U . . .
H52B H 0.265172 0.459931 0.548850 0.049 Uiso 1 1 calc R U . . .
H52C H 0.248852 0.499901 0.524307 0.049 Uiso 1 1 calc R U . . .
C53 C 0.1397(2) 0.52049(8) 0.57476(15) 0.0387(8) Uani 1 1 d . . . . .
H53A H 0.163295 0.540376 0.559118 0.058 Uiso 1 1 calc R U . . .
H53B H 0.125670 0.528553 0.609352 0.058 Uiso 1 1 calc R U . . .
H53C H 0.089785 0.511975 0.543982 0.058 Uiso 1 1 calc R U . . .
C54 C 0.28051(18) 0.50381(8) 0.64076(14) 0.0327(7) Uani 1 1 d . . . . .
H54A H 0.319176 0.483997 0.654943 0.049 Uiso 1 1 calc R U . . .
H54B H 0.266203 0.513792 0.674075 0.049 Uiso 1 1 calc R U . . .
H54C H 0.306186 0.522319 0.623719 0.049 Uiso 1 1 calc R U . . .
C55 C 0.36099(16) 0.33143(7) 0.66842(12) 0.0241(6) Uani 1 1 d . . . . .
C56 C 0.27951(17) 0.32230(8) 0.67879(13) 0.0285(6) Uani 1 1 d . . . . .
H56A H 0.233470 0.333127 0.647396 0.043 Uiso 1 1 calc R U . . .
H56B H 0.280814 0.331590 0.717509 0.043 Uiso 1 1 calc R U . . .
H56C H 0.272380 0.296366 0.678073 0.043 Uiso 1 1 calc R U . . .
C57 C 0.43054(18) 0.31250(8) 0.71715(13) 0.0312(7) Uani 1 1 d . . . . .
H57A H 0.423880 0.286635 0.712030 0.047 Uiso 1 1 calc R U . . .
H57B H 0.428121 0.319221 0.756264 0.047 Uiso 1 1 calc R U . . .
H57C H 0.483922 0.319590 0.714208 0.047 Uiso 1 1 calc R U . . .
C58 C 0.35762(18) 0.31721(8) 0.60700(13) 0.0297(6) Uani 1 1 d . . . . .
H58A H 0.316064 0.330505 0.575839 0.045 Uiso 1 1 calc R U . . .
H58B H 0.342995 0.291865 0.604001 0.045 Uiso 1 1 calc R U . . .
H58C H 0.411643 0.320217 0.602114 0.045 Uiso 1 1 calc R U . . .
C59 C 0.45614(17) 0.39783(8) 0.64674(14) 0.0306(7) Uani 1 1 d . . . . .
C60 C 0.48045(19) 0.43500(8) 0.67365(16) 0.0414(8) Uani 1 1 d . . . . .
H60A H 0.520313 0.445657 0.657208 0.062 Uiso 1 1 calc R U . . .
H60B H 0.505283 0.432978 0.716899 0.062 Uiso 1 1 calc R U . . .
H60C H 0.431286 0.450117 0.664030 0.062 Uiso 1 1 calc R U . . .
C61 C 0.53333(18) 0.37434(9) 0.66220(15) 0.0380(8) Uani 1 1 d . . . . .
H61A H 0.518736 0.351005 0.643159 0.057 Uiso 1 1 calc R U . . .
H61B H 0.556033 0.371254 0.705391 0.057 Uiso 1 1 calc R U . . .
H61C H 0.574565 0.385753 0.647948 0.057 Uiso 1 1 calc R U . . .
C62 C 0.42308(18) 0.40182(9) 0.57854(14) 0.0374(8) Uani 1 1 d . . . . .
H62A H 0.406064 0.378441 0.560284 0.056 Uiso 1 1 calc R U . . .
H62B H 0.466493 0.411561 0.564762 0.056 Uiso 1 1 calc R U . . .
H62C H 0.375665 0.418006 0.567248 0.056 Uiso 1 1 calc R U . . .
Ni3 Ni 0.49639(2) 0.63707(2) 0.87275(2) 0.02057(8) Uani 1 1 d . . . . .
Ni4 Ni 0.35967(2) 0.72787(2) 0.93925(2) 0.02036(8) Uani 1 1 d . . . . .
P5 P 0.42399(4) 0.58795(2) 0.85127(3) 0.02236(15) Uani 1 1 d . . . . .
P6 P 0.61679(4) 0.64868(2) 0.86409(3) 0.02077(15) Uani 1 1 d . . . . .
P7 P 0.40144(4) 0.73953(2) 1.03461(3) 0.02261(15) Uani 1 1 d . . . . .
P8 P 0.26133(4) 0.75311(2) 0.86675(3) 0.01945(14) Uani 1 1 d . . . . .
O3 O 0.60459(11) 0.57137(5) 0.89393(8) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.34509(10) 0.80572(5) 0.96219(8) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.45153(13) 0.67196(6) 0.90302(9) 0.0210(5) Uani 1 1 d . . . . .
N4 N 0.41838(13) 0.69447(6) 0.91717(9) 0.0195(5) Uani 1 1 d . . . . .
C63 C 0.47335(18) 0.54474(7) 0.84631(12) 0.0269(6) Uani 1 1 d . . . . .
C64 C 0.55852(18) 0.54162(7) 0.86759(12) 0.0257(6) Uani 1 1 d . . . . .
C65 C 0.60141(19) 0.51043(7) 0.86351(13) 0.0304(7) Uani 1 1 d . . . . .
C66 C 0.5555(2) 0.48117(8) 0.83594(14) 0.0394(8) Uani 1 1 d . . . . .
H66 H 0.582581 0.459732 0.831957 0.047 Uiso 1 1 calc R U . . .
C67 C 0.4707(2) 0.48297(8) 0.81424(15) 0.0402(8) Uani 1 1 d . . . . .
H67 H 0.439942 0.462747 0.795196 0.048 Uiso 1 1 calc R U . . .
C68 C 0.4297(2) 0.51381(8) 0.81980(14) 0.0345(7) Uani 1 1 d . . . . .
H68 H 0.371136 0.514191 0.805531 0.041 Uiso 1 1 calc R U . . .
C69 C 0.67239(17) 0.57733(7) 0.87554(11) 0.0235(6) Uani 1 1 d . . . . .
C70 C 0.68692(16) 0.61178(7) 0.86002(11) 0.0217(6) Uani 1 1 d . . . . .
C71 C 0.75682(17) 0.61626(8) 0.84249(13) 0.0294(6) Uani 1 1 d . . . . .
H71 H 0.770130 0.639317 0.831916 0.035 Uiso 1 1 calc R U . . .
C72 C 0.80669(19) 0.58752(8) 0.84040(13) 0.0335(7) Uani 1 1 d . . . . .
H72 H 0.853923 0.591280 0.828859 0.040 Uiso 1 1 calc R U . . .
C73 C 0.78879(18) 0.55364(8) 0.85479(13) 0.0308(7) Uani 1 1 d . . . . .
H73 H 0.822834 0.534196 0.852197 0.037 Uiso 1 1 calc R U . . .
C74 C 0.72106(18) 0.54787(7) 0.87309(12) 0.0270(6) Uani 1 1 d . . . . .
C75 C 0.69523(18) 0.51164(8) 0.89025(13) 0.0306(7) Uani 1 1 d . . . . .
C76 C 0.7202(2) 0.50952(8) 0.95856(14) 0.0385(8) Uani 1 1 d . . . . .
H76A H 0.694491 0.529174 0.973082 0.058 Uiso 1 1 calc R U . . .
H76B H 0.780285 0.511283 0.976084 0.058 Uiso 1 1 calc R U . . .
H76C H 0.701730 0.486745 0.969889 0.058 Uiso 1 1 calc R U . . .
C77 C 0.7366(2) 0.48044(8) 0.86910(16) 0.0426(8) Uani 1 1 d . . . . .
H77A H 0.723974 0.481972 0.825970 0.064 Uiso 1 1 calc R U . . .
H77B H 0.715708 0.457831 0.879058 0.064 Uiso 1 1 calc R U . . .
H77C H 0.796372 0.481628 0.888795 0.064 Uiso 1 1 calc R U . . .
C78 C 0.37888(18) 0.57703(8) 0.91226(12) 0.0286(6) Uani 1 1 d . . . . .
C79 C 0.4531(2) 0.57873(9) 0.96995(13) 0.0405(8) Uani 1 1 d . . . . .
H79A H 0.493865 0.560764 0.968623 0.061 Uiso 1 1 calc R U . . .
H79B H 0.434685 0.574036 1.003999 0.061 Uiso 1 1 calc R U . . .
H79C H 0.478140 0.602476 0.973995 0.061 Uiso 1 1 calc R U . . .
C80 C 0.3386(2) 0.54023(8) 0.90924(13) 0.0384(8) Uani 1 1 d . . . . .
H80A H 0.293131 0.537918 0.871577 0.058 Uiso 1 1 calc R U . . .
H80B H 0.317248 0.537673 0.942408 0.058 Uiso 1 1 calc R U . . .
H80C H 0.379591 0.521614 0.911792 0.058 Uiso 1 1 calc R U . . .
C81 C 0.31743(19) 0.60593(8) 0.91467(14) 0.0355(7) Uani 1 1 d . . . . .
H81A H 0.267984 0.604118 0.879462 0.053 Uiso 1 1 calc R U . . .
H81B H 0.342643 0.629447 0.915560 0.053 Uiso 1 1 calc R U . . .
H81C H 0.302258 0.602769 0.950531 0.053 Uiso 1 1 calc R U . . .
C82 C 0.33818(17) 0.59188(7) 0.77689(12) 0.0260(6) Uani 1 1 d . . . . .
C83 C 0.31402(19) 0.63127(8) 0.77030(13) 0.0331(7) Uani 1 1 d . . . . .
H83A H 0.362590 0.645779 0.773160 0.050 Uiso 1 1 calc R U . . .
H83B H 0.292330 0.638108 0.801963 0.050 Uiso 1 1 calc R U . . .
H83C H 0.271658 0.635176 0.731567 0.050 Uiso 1 1 calc R U . . .
C84 C 0.25920(18) 0.57021(8) 0.76612(13) 0.0327(7) Uani 1 1 d . . . . .
H84A H 0.220778 0.575434 0.726336 0.049 Uiso 1 1 calc R U . . .
H84B H 0.233712 0.576574 0.795938 0.049 Uiso 1 1 calc R U . . .
H84C H 0.272522 0.544727 0.769170 0.049 Uiso 1 1 calc R U . . .
C85 C 0.37530(19) 0.58297(8) 0.72805(12) 0.0319(7) Uani 1 1 d . . . . .
H85A H 0.335265 0.588667 0.689072 0.048 Uiso 1 1 calc R U . . .
H85B H 0.388804 0.557525 0.729695 0.048 Uiso 1 1 calc R U . . .
H85C H 0.425494 0.597033 0.734259 0.048 Uiso 1 1 calc R U . . .
C86 C 0.68586(16) 0.67206(7) 0.93342(12) 0.0250(6) Uani 1 1 d . . . . .
C87 C 0.77756(17) 0.67570(8) 0.94012(13) 0.0315(7) Uani 1 1 d . . . . .
H87A H 0.801371 0.651968 0.940112 0.047 Uiso 1 1 calc R U . . .
H87B H 0.806687 0.687800 0.977622 0.047 Uiso 1 1 calc R U . . .
H87C H 0.783080 0.689660 0.906891 0.047 Uiso 1 1 calc R U . . .
C88 C 0.68042(18) 0.64858(8) 0.98512(12) 0.0312(7) Uani 1 1 d . . . . .
H88A H 0.622708 0.646422 0.982997 0.047 Uiso 1 1 calc R U . . .
H88B H 0.712472 0.659534 1.023026 0.047 Uiso 1 1 calc R U . . .
H88C H 0.702643 0.624858 0.982166 0.047 Uiso 1 1 calc R U . . .
C89 C 0.65051(18) 0.70902(7) 0.93861(13) 0.0297(6) Uani 1 1 d . . . . .
H89A H 0.658515 0.724882 0.908315 0.045 Uiso 1 1 calc R U . . .
H89B H 0.678956 0.718874 0.978168 0.045 Uiso 1 1 calc R U . . .
H89C H 0.591507 0.706900 0.932672 0.045 Uiso 1 1 calc R U . . .
C90 C 0.60462(17) 0.67717(7) 0.79552(12) 0.0255(6) Uani 1 1 d . . . . .
C91 C 0.67635(18) 0.70095(8) 0.79335(14) 0.0328(7) Uani 1 1 d . . . . .
H91A H 0.722704 0.685958 0.792642 0.049 Uiso 1 1 calc R U . . .
H91B H 0.693697 0.716322 0.828551 0.049 Uiso 1 1 calc R U . . .
H91C H 0.658406 0.715742 0.757471 0.049 Uiso 1 1 calc R U . . .
C92 C 0.53040(17) 0.70153(8) 0.78879(13) 0.0284(6) Uani 1 1 d . . . . .
H92A H 0.518032 0.715263 0.751896 0.043 Uiso 1 1 calc R U . . .
H92B H 0.543282 0.717904 0.822665 0.043 Uiso 1 1 calc R U . . .
H92C H 0.482464 0.687001 0.787495 0.043 Uiso 1 1 calc R U . . .
C93 C 0.58138(18) 0.65139(8) 0.74259(12) 0.0293(6) Uani 1 1 d . . . . .
H93A H 0.565340 0.665019 0.705447 0.044 Uiso 1 1 calc R U . . .
H93B H 0.535149 0.636422 0.743631 0.044 Uiso 1 1 calc R U . . .
H93C H 0.628803 0.636255 0.744887 0.044 Uiso 1 1 calc R U . . .
C94 C 0.37807(15) 0.78335(7) 1.06114(12) 0.0238(6) Uani 1 1 d . . . . .
C95 C 0.35326(15) 0.81169(7) 1.02157(11) 0.0228(6) Uani 1 1 d . . . . .
C96 C 0.33516(16) 0.84581(7) 1.03705(12) 0.0253(6) Uani 1 1 d . . . . .
C97 C 0.34177(17) 0.85151(8) 1.09628(13) 0.0295(7) Uani 1 1 d . . . . .
H97 H 0.329716 0.874348 1.108532 0.035 Uiso 1 1 calc R U . . .
C98 C 0.36580(17) 0.82409(8) 1.13737(13) 0.0304(7) Uani 1 1 d . . . . .
H98 H 0.369749 0.828153 1.177544 0.036 Uiso 1 1 calc R U . . .
C99 C 0.38403(17) 0.79085(8) 1.12003(12) 0.0288(6) Uani 1 1 d . . . . .
H99 H 0.401161 0.772491 1.148951 0.035 Uiso 1 1 calc R U . . .
C100 C 0.22629(16) 0.79880(7) 0.87557(12) 0.0235(6) Uani 1 1 d . . . . .
C101 C 0.27282(16) 0.82012(7) 0.92286(12) 0.0235(6) Uani 1 1 d . . . . .
C102 C 0.25102(17) 0.85456(7) 0.93419(13) 0.0277(6) Uani 1 1 d . . . . .
C103 C 0.17764(18) 0.86823(8) 0.89631(14) 0.0334(7) Uani 1 1 d . . . . .
H103 H 0.160338 0.891408 0.903078 0.040 Uiso 1 1 calc R U . . .
C104 C 0.12911(19) 0.84821(8) 0.84841(14) 0.0360(7) Uani 1 1 d . . . . .
H104 H 0.078811 0.857787 0.822691 0.043 Uiso 1 1 calc R U . . .
C105 C 0.15363(17) 0.81449(8) 0.83803(13) 0.0304(7) Uani 1 1 d . . . . .
H105 H 0.120283 0.801532 0.804460 0.036 Uiso 1 1 calc R U . . .
C106 C 0.30992(17) 0.87394(7) 0.98827(13) 0.0274(6) Uani 1 1 d . . . . .
C107 C 0.38666(19) 0.88599(8) 0.97361(15) 0.0370(7) Uani 1 1 d . . . . .
H10A H 0.413297 0.865169 0.962984 0.055 Uiso 1 1 calc R U . . .
H10B H 0.425353 0.897762 1.008377 0.055 Uiso 1 1 calc R U . . .
H10C H 0.370170 0.902693 0.940143 0.055 Uiso 1 1 calc R U . . .
C108 C 0.2699(2) 0.90662(8) 1.00573(14) 0.0355(7) Uani 1 1 d . . . . .
H10D H 0.252914 0.923391 0.972360 0.053 Uiso 1 1 calc R U . . .
H10E H 0.309539 0.918238 1.040205 0.053 Uiso 1 1 calc R U . . .
H10F H 0.221449 0.899175 1.015809 0.053 Uiso 1 1 calc R U . . .
C109 C 0.51863(17) 0.74173(8) 1.06482(13) 0.0308(7) Uani 1 1 d . . . . .
C110 C 0.55524(17) 0.70449(8) 1.06193(13) 0.0334(7) Uani 1 1 d . . . . .
H11A H 0.527448 0.693838 1.022894 0.050 Uiso 1 1 calc R U . . .
H11B H 0.547233 0.689252 1.092970 0.050 Uiso 1 1 calc R U . . .
H11C H 0.614288 0.706722 1.068106 0.050 Uiso 1 1 calc R U . . .
C111 C 0.55774(18) 0.75671(9) 1.12809(13) 0.0405(8) Uani 1 1 d . . . . .
H11D H 0.617851 0.757033 1.138415 0.061 Uiso 1 1 calc R U . . .
H11E H 0.542525 0.741606 1.156370 0.061 Uiso 1 1 calc R U . . .
H11F H 0.537734 0.781016 1.129744 0.061 Uiso 1 1 calc R U . . .
C112 C 0.54163(17) 0.76676(9) 1.02164(14) 0.0360(7) Uani 1 1 d . . . . .
H11G H 0.521168 0.756787 0.981417 0.054 Uiso 1 1 calc R U . . .
H11H H 0.601696 0.769214 1.034058 0.054 Uiso 1 1 calc R U . . .
H11I H 0.516679 0.790212 1.021943 0.054 Uiso 1 1 calc R U . . .
C113 C 0.36231(17) 0.70503(8) 1.07751(12) 0.0262(6) Uani 1 1 d . . . . .
C114 C 0.27398(17) 0.71568(8) 1.07290(13) 0.0293(6) Uani 1 1 d . . . . .
H11J H 0.242210 0.721042 1.031405 0.044 Uiso 1 1 calc R U . . .
H11K H 0.275687 0.736816 1.097435 0.044 Uiso 1 1 calc R U . . .
H11L H 0.247795 0.695973 1.086914 0.044 Uiso 1 1 calc R U . . .
C115 C 0.35609(18) 0.66977(8) 1.04285(12) 0.0305(7) Uani 1 1 d . . . . .
H11M H 0.320638 0.673245 1.001584 0.046 Uiso 1 1 calc R U . . .
H11N H 0.332503 0.651224 1.061330 0.046 Uiso 1 1 calc R U . . .
H11O H 0.411182 0.662464 1.043659 0.046 Uiso 1 1 calc R U . . .
C116 C 0.41220(19) 0.69772(8) 1.14298(12) 0.0333(7) Uani 1 1 d . . . . .
H11P H 0.385504 0.678717 1.158201 0.050 Uiso 1 1 calc R U . . .
H11Q H 0.414737 0.719453 1.166317 0.050 Uiso 1 1 calc R U . . .
H11R H 0.468172 0.690319 1.146154 0.050 Uiso 1 1 calc R U . . .
C117 C 0.29712(16) 0.76054(7) 0.80005(12) 0.0245(6) Uani 1 1 d . . . . .
C118 C 0.31190(16) 0.72467(7) 0.77521(12) 0.0245(6) Uani 1 1 d . . . . .
H11S H 0.258944 0.712823 0.756010 0.037 Uiso 1 1 calc R U . . .
H11T H 0.346246 0.709703 0.807647 0.037 Uiso 1 1 calc R U . . .
H11U H 0.340001 0.728430 0.745998 0.037 Uiso 1 1 calc R U . . .
C119 C 0.24182(19) 0.78349(8) 0.74910(13) 0.0331(7) Uani 1 1 d . . . . .
H11V H 0.265603 0.784655 0.717027 0.050 Uiso 1 1 calc R U . . .
H11W H 0.237825 0.807596 0.763753 0.050 Uiso 1 1 calc R U . . .
H11X H 0.186716 0.772864 0.734002 0.050 Uiso 1 1 calc R U . . .
C120 C 0.38046(18) 0.77969(8) 0.82650(14) 0.0355(7) Uani 1 1 d . . . . .
H12A H 0.405019 0.783518 0.795284 0.053 Uiso 1 1 calc R U . . .
H12B H 0.417504 0.765003 0.858131 0.053 Uiso 1 1 calc R U . . .
H12C H 0.371920 0.802731 0.842938 0.053 Uiso 1 1 calc R U . . .
C121 C 0.16306(15) 0.72537(7) 0.84437(11) 0.0202(5) Uani 1 1 d . . . . .
C122 C 0.11588(16) 0.73510(8) 0.88693(12) 0.0267(6) Uani 1 1 d . . . . .
H12D H 0.091086 0.758767 0.876786 0.040 Uiso 1 1 calc R U . . .
H12E H 0.154054 0.735276 0.927878 0.040 Uiso 1 1 calc R U . . .
H12F H 0.072430 0.717458 0.883265 0.040 Uiso 1 1 calc R U . . .
C123 C 0.10438(16) 0.72713(8) 0.78005(11) 0.0272(6) Uani 1 1 d . . . . .
H12G H 0.133862 0.719938 0.753030 0.041 Uiso 1 1 calc R U . . .
H12H H 0.084016 0.751560 0.770806 0.041 Uiso 1 1 calc R U . . .
H12I H 0.057761 0.711003 0.775224 0.041 Uiso 1 1 calc R U . . .
C124 C 0.19176(16) 0.68664(7) 0.85737(12) 0.0269(6) Uani 1 1 d . . . . .
H12J H 0.143635 0.670991 0.849204 0.040 Uiso 1 1 calc R U . . .
H12K H 0.225973 0.684357 0.899199 0.040 Uiso 1 1 calc R U . . .
H12L H 0.224019 0.679798 0.832006 0.040 Uiso 1 1 calc R U . . .
C125 C 0.7368(4) 0.38102(19) 0.8129(3) 0.061(2) Uani 0.575(5) 1 d D . P A 1
H12M H 0.676906 0.384227 0.798112 0.092 Uiso 0.575(5) 1 calc R U P A 1
H12N H 0.749988 0.355747 0.810661 0.092 Uiso 0.575(5) 1 calc R U P A 1
H12O H 0.758779 0.389057 0.854261 0.092 Uiso 0.575(5) 1 calc R U P A 1
C126 C 0.7740(6) 0.4020(3) 0.7764(5) 0.116(4) Uani 0.575(5) 1 d D U P A 1
H12P H 0.749691 0.394063 0.734646 0.139 Uiso 0.575(5) 1 calc R U P A 1
H12Q H 0.758455 0.427272 0.778113 0.139 Uiso 0.575(5) 1 calc R U P A 1
C127 C 0.8638(5) 0.4000(2) 0.7929(4) 0.089(3) Uani 0.575(5) 1 d D U P A 1
H12R H 0.878463 0.375013 0.787578 0.107 Uiso 0.575(5) 1 calc R U P A 1
H12S H 0.887460 0.405450 0.835876 0.107 Uiso 0.575(5) 1 calc R U P A 1
C128 C 0.9068(5) 0.4239(2) 0.7603(4) 0.094(3) Uani 0.575(5) 1 d D U P A 1
H12T H 0.879973 0.420398 0.717010 0.113 Uiso 0.575(5) 1 calc R U P A 1
H12U H 0.898102 0.449052 0.769264 0.113 Uiso 0.575(5) 1 calc R U P A 1
C129 C 0.9963(5) 0.4178(3) 0.7749(4) 0.097(3) Uani 0.575(5) 1 d D U P A 1
H12V H 1.018185 0.434318 0.751874 0.146 Uiso 0.575(5) 1 calc R U P A 1
H12W H 1.024113 0.421967 0.817409 0.146 Uiso 0.575(5) 1 calc R U P A 1
H12X H 1.005939 0.393240 0.765024 0.146 Uiso 0.575(5) 1 calc R U P A 1
C12A C 0.8247(15) 0.4782(6) 0.6857(10) 0.222(7) Uani 0.425(5) 1 d D U P A 2
H20A H 0.800586 0.486545 0.644650 0.334 Uiso 0.425(5) 1 calc R U P A 2
H20B H 0.820843 0.497183 0.713001 0.334 Uiso 0.425(5) 1 calc R U P A 2
H20C H 0.882659 0.472009 0.693566 0.334 Uiso 0.425(5) 1 calc R U P A 2
C12B C 0.7800(14) 0.4470(6) 0.6947(9) 0.222(7) Uani 0.425(5) 1 d D . P A 2
H20D H 0.721278 0.453693 0.684908 0.267 Uiso 0.425(5) 1 calc R U P A 2
H20E H 0.782827 0.428627 0.665557 0.267 Uiso 0.425(5) 1 calc R U P A 2
C12C C 0.8064(15) 0.4308(6) 0.7526(9) 0.222(7) Uani 0.425(5) 1 d D . P A 2
H20F H 0.798772 0.448710 0.780861 0.267 Uiso 0.425(5) 1 calc R U P A 2
H20G H 0.866380 0.426469 0.763709 0.267 Uiso 0.425(5) 1 calc R U P A 2
C12D C 0.7676(19) 0.3966(7) 0.7635(10) 0.222(7) Uani 0.425(5) 1 d D . P A 2
H20H H 0.707560 0.398390 0.742369 0.267 Uiso 0.425(5) 1 calc R U P A 2
H29I H 0.788494 0.377114 0.744341 0.267 Uiso 0.425(5) 1 calc R U P A 2
C12E C 0.7789(18) 0.3854(7) 0.8246(10) 0.222(7) Uani 0.425(5) 1 d D . P A 2
H20J H 0.750010 0.362821 0.824023 0.334 Uiso 0.425(5) 1 calc R U P A 2
H20K H 0.837749 0.382287 0.846287 0.334 Uiso 0.425(5) 1 calc R U P A 2
H20L H 0.756349 0.403686 0.844304 0.334 Uiso 0.425(5) 1 calc R U P A 2
C130 C 0.5467(9) 0.5481(5) 0.6866(7) 0.151(6) Uani 0.534(5) 1 d D U P B 1
H13A H 0.533429 0.552421 0.722917 0.226 Uiso 0.534(5) 1 calc R U P B 1
H13B H 0.559625 0.570771 0.671240 0.226 Uiso 0.534(5) 1 calc R U P B 1
H13C H 0.499418 0.536983 0.656680 0.226 Uiso 0.534(5) 1 calc R U P B 1
C131 C 0.6166(6) 0.5248(3) 0.6996(5) 0.107(4) Uani 0.534(5) 1 d D U P B 1
H13D H 0.602405 0.502734 0.716811 0.128 Uiso 0.534(5) 1 calc R U P B 1
H13E H 0.662222 0.536303 0.731277 0.128 Uiso 0.534(5) 1 calc R U P B 1
C132 C 0.6488(6) 0.5142(2) 0.6535(4) 0.086(3) Uani 0.534(5) 1 d D U P B 1
H13F H 0.659370 0.536165 0.634112 0.103 Uiso 0.534(5) 1 calc R U P B 1
H13G H 0.604952 0.500859 0.623275 0.103 Uiso 0.534(5) 1 calc R U P B 1
C133 C 0.7258(7) 0.4920(3) 0.6704(5) 0.134(5) Uani 0.534(5) 1 d D U P B 1
H13H H 0.768698 0.504879 0.702037 0.160 Uiso 0.534(5) 1 calc R U P B 1
H13I H 0.714208 0.469609 0.688166 0.160 Uiso 0.534(5) 1 calc R U P B 1
C134 C 0.7615(8) 0.4822(3) 0.6247(5) 0.121(4) Uani 0.534(5) 1 d D U P B 1
H13J H 0.811139 0.467812 0.642518 0.181 Uiso 0.534(5) 1 calc R U P B 1
H13K H 0.721297 0.468405 0.593440 0.181 Uiso 0.534(5) 1 calc R U P B 1
H13L H 0.776090 0.503871 0.607388 0.181 Uiso 0.534(5) 1 calc R U P B 1
C13A C 0.5816(10) 0.5447(4) 0.7130(4) 0.098(2) Uani 0.466(5) 1 d D . P B 2
H13M H 0.551658 0.558767 0.733848 0.147 Uiso 0.466(5) 1 calc R U P B 2
H13N H 0.589578 0.520398 0.728927 0.147 Uiso 0.466(5) 1 calc R U P B 2
H13O H 0.635383 0.555694 0.718638 0.147 Uiso 0.466(5) 1 calc R U P B 2
C13B C 0.5342(8) 0.5436(4) 0.6496(4) 0.098(2) Uani 0.466(5) 1 d D . P B 2
H13P H 0.525114 0.568368 0.634562 0.118 Uiso 0.466(5) 1 calc R U P B 2
H13Q H 0.479437 0.533171 0.644822 0.118 Uiso 0.466(5) 1 calc R U P B 2
C13C C 0.5712(7) 0.5234(3) 0.6123(4) 0.098(2) Uani 0.466(5) 1 d D . P B 2
H13R H 0.578400 0.498526 0.626953 0.118 Uiso 0.466(5) 1 calc R U P B 2
H13S H 0.626998 0.533242 0.618999 0.118 Uiso 0.466(5) 1 calc R U P B 2
C13D C 0.5275(7) 0.5223(3) 0.5463(4) 0.098(2) Uani 0.466(5) 1 d D . P B 2
H13T H 0.471719 0.512301 0.539427 0.118 Uiso 0.466(5) 1 calc R U P B 2
H13U H 0.520260 0.547088 0.531477 0.118 Uiso 0.466(5) 1 calc R U P B 2
C13E C 0.5664(8) 0.5018(3) 0.5100(5) 0.098(2) Uani 0.466(5) 1 d D . P B 2
H13V H 0.531910 0.503124 0.468101 0.147 Uiso 0.466(5) 1 calc R U P B 2
H13W H 0.620895 0.511738 0.514874 0.147 Uiso 0.466(5) 1 calc R U P B 2
H13X H 0.572152 0.476805 0.522858 0.147 Uiso 0.466(5) 1 calc R U P B 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
N1 Ni1 P2 114.03(7) . .
N1 Ni1 P1 115.44(7) . .
P2 Ni1 P1 130.17(3) . .
N2 Ni2 P3 113.47(7) . .
N2 Ni2 P4 116.04(7) . .
P3 Ni2 P4 130.15(3) . .
C2 P1 C20 105.19(12) . .
C2 P1 C16 99.17(12) . .
C20 P1 C16 110.06(11) . .
C2 P1 Ni1 118.04(9) . .
C20 P1 Ni1 113.44(9) . .
C16 P1 Ni1 109.92(8) . .
C7 P2 C28 105.57(12) . .
C7 P2 C24 99.06(11) . .
C28 P2 C24 110.08(13) . .
C7 P2 Ni1 117.55(9) . .
C28 P2 Ni1 113.41(9) . .
C24 P2 Ni1 110.15(9) . .
C32 P3 C51 104.59(12) . .
C32 P3 C47 99.53(12) . .
C51 P3 C47 110.94(13) . .
C32 P3 Ni2 119.20(9) . .
C51 P3 Ni2 110.66(9) . .
C47 P3 Ni2 111.27(9) . .
C38 P4 C55 98.66(12) . .
C38 P4 C59 105.45(13) . .
C55 P4 C59 109.75(12) . .
C38 P4 Ni2 118.56(9) . .
C55 P4 Ni2 109.35(9) . .
C59 P4 Ni2 113.88(9) . .
C1 O1 C8 112.39(18) . .
C39 O2 C33 113.94(19) . .
N2 N1 Ni1 176.5(2) . .
N1 N2 Ni2 175.3(2) . .
C2 C1 O1 118.1(2) . .
C2 C1 C3 124.1(2) . .
O1 C1 C3 117.8(2) . .
C1 C2 C6 115.7(2) . .
C1 C2 P1 119.8(2) . .
C6 C2 P1 124.54(19) . .
C4 C3 C1 117.9(2) . .
C4 C3 C13 125.3(2) . .
C1 C3 C13 116.8(2) . .
C3 C4 C5 120.3(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C2 121.8(2) . .
C5 C6 H6 119.1 . .
C2 C6 H6 119.1 . .
C8 C7 C12 115.4(2) . .
C8 C7 P2 119.33(18) . .
C12 C7 P2 125.3(2) . .
O1 C8 C9 117.6(2) . .
O1 C8 C7 118.0(2) . .
C9 C8 C7 124.4(2) . .
C10 C9 C8 117.7(2) . .
C10 C9 C13 125.3(2) . .
C8 C9 C13 117.0(2) . .
C11 C10 C9 120.0(2) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 121.0(2) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C7 121.4(3) . .
C11 C12 H12 119.3 . .
C7 C12 H12 119.3 . .
C3 C13 C15 112.2(2) . .
C3 C13 C9 105.4(2) . .
C15 C13 C9 112.4(2) . .
C3 C13 C14 109.3(2) . .
C15 C13 C14 108.9(2) . .
C9 C13 C14 108.6(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 109.2(2) . .
C17 C16 C19 107.6(2) . .
C18 C16 C19 108.5(2) . .
C17 C16 P1 117.83(18) . .
C18 C16 P1 108.92(18) . .
C19 C16 P1 104.30(17) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C23 109.2(2) . .
C21 C20 C22 107.9(2) . .
C23 C20 C22 108.0(2) . .
C21 C20 P1 118.55(19) . .
C23 C20 P1 107.25(17) . .
C22 C20 P1 105.50(17) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 107.8(2) . .
C26 C24 C27 109.3(2) . .
C25 C24 C27 108.5(2) . .
C26 C24 P2 116.46(19) . .
C25 C24 P2 104.85(18) . .
C27 C24 P2 109.61(19) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 C31 109.3(2) . .
C30 C28 C29 107.1(2) . .
C31 C28 C29 108.2(2) . .
C30 C28 P2 119.5(2) . .
C31 C28 P2 107.0(2) . .
C29 C28 P2 105.27(19) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C37 115.8(2) . .
C33 C32 P3 119.6(2) . .
C37 C32 P3 124.5(2) . .
C32 C33 O2 118.3(2) . .
C32 C33 C34 124.3(3) . .
O2 C33 C34 117.4(2) . .
C35 C34 C33 117.4(3) . .
C35 C34 C44 125.2(2) . .
C33 C34 C44 117.4(2) . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 120.2(3) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C36 C37 C32 121.7(3) . .
C36 C37 H37 119.1 . .
C32 C37 H37 119.1 . .
C39 C38 C43 115.3(3) . .
C39 C38 P4 119.5(2) . .
C43 C38 P4 125.2(2) . .
O2 C39 C38 118.2(2) . .
O2 C39 C40 117.5(2) . .
C38 C39 C40 124.2(3) . .
C41 C40 C39 117.6(3) . .
C41 C40 C44 125.1(3) . .
C39 C40 C44 117.2(3) . .
C42 C41 C40 120.1(3) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C43 C42 C41 120.8(3) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C38 121.9(3) . .
C42 C43 H43 119.1 . .
C38 C43 H43 119.1 . .
C40 C44 C34 106.4(2) . .
C40 C44 C46 112.1(3) . .
C34 C44 C46 111.9(2) . .
C40 C44 C45 108.7(3) . .
C34 C44 C45 108.8(3) . .
C46 C44 C45 108.8(2) . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C49 C47 C50 109.0(2) . .
C49 C47 C48 109.1(2) . .
C50 C47 C48 107.3(2) . .
C49 C47 P3 108.59(18) . .
C50 C47 P3 118.81(19) . .
C48 C47 P3 103.67(18) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C53 C51 C54 109.3(2) . .
C53 C51 C52 107.7(2) . .
C54 C51 C52 108.1(2) . .
C53 C51 P3 118.8(2) . .
C54 C51 P3 106.40(19) . .
C52 C51 P3 106.06(19) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C57 C55 C56 107.3(2) . .
C57 C55 C58 109.5(2) . .
C56 C55 C58 109.0(2) . .
C57 C55 P4 116.55(19) . .
C56 C55 P4 104.64(18) . .
C58 C55 P4 109.56(19) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C61 C59 C60 109.1(2) . .
C61 C59 C62 107.3(2) . .
C60 C59 C62 107.9(3) . .
C61 C59 P4 119.1(2) . .
C60 C59 P4 107.7(2) . .
C62 C59 P4 105.26(19) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N3 Ni3 P5 115.04(7) . .
N3 Ni3 P6 116.07(7) . .
P5 Ni3 P6 128.88(3) . .
N4 Ni4 P7 114.88(7) . .
N4 Ni4 P8 115.61(7) . .
P7 Ni4 P8 129.41(3) . .
C63 P5 C82 103.83(13) . .
C63 P5 C78 99.85(13) . .
C82 P5 C78 110.03(13) . .
C63 P5 Ni3 121.01(10) . .
C82 P5 Ni3 111.06(9) . .
C78 P5 Ni3 110.25(9) . .
C70 P6 C86 99.17(12) . .
C70 P6 C90 105.20(12) . .
C86 P6 C90 110.31(12) . .
C70 P6 Ni3 120.40(9) . .
C86 P6 Ni3 110.36(9) . .
C90 P6 Ni3 110.67(9) . .
C94 P7 C109 98.86(12) . .
C94 P7 C113 105.35(12) . .
C109 P7 C113 110.09(13) . .
C94 P7 Ni4 119.86(9) . .
C109 P7 Ni4 110.15(9) . .
C113 P7 Ni4 111.65(9) . .
C100 P8 C121 104.24(12) . .
C100 P8 C117 99.56(12) . .
C121 P8 C117 110.32(12) . .
C100 P8 Ni4 120.33(9) . .
C121 P8 Ni4 111.49(9) . .
C117 P8 Ni4 110.09(9) . .
C69 O3 C64 113.42(19) . .
C95 O4 C101 112.92(19) . .
N4 N3 Ni3 173.8(2) . .
N3 N4 Ni4 175.7(2) . .
C64 C63 C68 115.8(3) . .
C64 C63 P5 120.1(2) . .
C68 C63 P5 124.1(2) . .
C63 C64 O3 118.1(2) . .
C63 C64 C65 124.1(3) . .
O3 C64 C65 117.8(2) . .
C66 C65 C64 117.6(3) . .
C66 C65 C75 125.5(3) . .
C64 C65 C75 116.9(2) . .
C67 C66 C65 120.4(3) . .
C67 C66 H66 119.8 . .
C65 C66 H66 119.8 . .
C66 C67 C68 120.9(3) . .
C66 C67 H67 119.5 . .
C68 C67 H67 119.5 . .
C67 C68 C63 121.2(3) . .
C67 C68 H68 119.4 . .
C63 C68 H68 119.4 . .
C70 C69 O3 118.4(2) . .
C70 C69 C74 124.1(2) . .
O3 C69 C74 117.4(2) . .
C69 C70 C71 115.9(2) . .
C69 C70 P6 120.13(19) . .
C71 C70 P6 124.0(2) . .
C72 C71 C70 121.1(3) . .
C72 C71 H71 119.5 . .
C70 C71 H71 119.5 . .
C73 C72 C71 121.1(3) . .
C73 C72 H72 119.5 . .
C71 C72 H72 119.5 . .
C72 C73 C74 120.1(3) . .
C72 C73 H73 119.9 . .
C74 C73 H73 119.9 . .
C73 C74 C69 117.7(3) . .
C73 C74 C75 124.8(2) . .
C69 C74 C75 117.5(2) . .
C65 C75 C74 106.0(2) . .
C65 C75 C77 112.3(3) . .
C74 C75 C77 112.5(2) . .
C65 C75 C76 109.1(2) . .
C74 C75 C76 108.9(2) . .
C77 C75 C76 108.0(2) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C81 C78 C80 109.4(2) . .
C81 C78 C79 108.5(2) . .
C80 C78 C79 107.9(2) . .
C81 C78 P5 109.68(19) . .
C80 C78 P5 116.67(19) . .
C79 C78 P5 104.29(19) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 C84 107.5(2) . .
C83 C82 C85 107.4(2) . .
C84 C82 C85 108.9(2) . .
C83 C82 P5 105.75(19) . .
C84 C82 P5 119.19(19) . .
C85 C82 P5 107.5(2) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C89 C86 C87 109.3(2) . .
C89 C86 C88 108.7(2) . .
C87 C86 C88 107.4(2) . .
C89 C86 P6 109.68(19) . .
C87 C86 P6 117.11(19) . .
C88 C86 P6 104.23(18) . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C86 C88 H88A 109.5 . .
C86 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C86 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C86 C89 H89A 109.5 . .
C86 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C86 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C93 C90 C92 107.9(2) . .
C93 C90 C91 109.4(2) . .
C92 C90 C91 107.4(2) . .
C93 C90 P6 106.08(18) . .
C92 C90 P6 106.00(17) . .
C91 C90 P6 119.5(2) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C90 C93 H93A 109.5 . .
C90 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C90 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C95 C94 C99 115.5(2) . .
C95 C94 P7 119.93(19) . .
C99 C94 P7 124.6(2) . .
C94 C95 O4 118.1(2) . .
C94 C95 C96 124.5(2) . .
O4 C95 C96 117.4(2) . .
C97 C96 C95 117.2(3) . .
C97 C96 C106 125.0(2) . .
C95 C96 C106 117.8(2) . .
C98 C97 C96 120.5(3) . .
C98 C97 H97 119.8 . .
C96 C97 H97 119.8 . .
C99 C98 C97 120.2(3) . .
C99 C98 H98 119.9 . .
C97 C98 H98 119.9 . .
C98 C99 C94 122.1(3) . .
C98 C99 H99 118.9 . .
C94 C99 H99 118.9 . .
C101 C100 C105 115.2(2) . .
C101 C100 P8 120.0(2) . .
C105 C100 P8 124.8(2) . .
O4 C101 C102 117.7(2) . .
O4 C101 C100 117.8(2) . .
C102 C101 C100 124.5(3) . .
C103 C102 C101 117.5(3) . .
C103 C102 C106 125.4(3) . .
C101 C102 C106 117.1(2) . .
C102 C103 C104 120.4(3) . .
C102 C103 H103 119.8 . .
C104 C103 H103 119.8 . .
C105 C104 C103 120.4(3) . .
C105 C104 H104 119.8 . .
C103 C104 H104 119.8 . .
C104 C105 C100 122.0(3) . .
C104 C105 H105 119.0 . .
C100 C105 H105 119.0 . .
C96 C106 C108 112.8(2) . .
C96 C106 C102 104.8(2) . .
C108 C106 C102 112.1(2) . .
C96 C106 C107 109.1(2) . .
C108 C106 C107 108.8(2) . .
C102 C106 C107 109.0(2) . .
C106 C107 H10A 109.5 . .
C106 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C106 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C106 C108 H10D 109.5 . .
C106 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C106 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C112 C109 C111 107.9(3) . .
C112 C109 C110 108.9(2) . .
C111 C109 C110 108.7(2) . .
C112 C109 P7 104.30(19) . .
C111 C109 P7 116.82(19) . .
C110 C109 P7 109.9(2) . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C109 C111 H11D 109.5 . .
C109 C111 H11E 109.5 . .
H11D C111 H11E 109.5 . .
C109 C111 H11F 109.5 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
C109 C112 H11G 109.5 . .
C109 C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
C109 C112 H11I 109.5 . .
H11G C112 H11I 109.5 . .
H11H C112 H11I 109.5 . .
C116 C113 C114 109.0(2) . .
C116 C113 C115 107.9(2) . .
C114 C113 C115 107.0(2) . .
C116 C113 P7 119.3(2) . .
C114 C113 P7 107.48(19) . .
C115 C113 P7 105.60(18) . .
C113 C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C113 C114 H11L 109.5 . .
H11J C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
C113 C115 H11M 109.5 . .
C113 C115 H11N 109.5 . .
H11M C115 H11N 109.5 . .
C113 C115 H11O 109.5 . .
H11M C115 H11O 109.5 . .
H11N C115 H11O 109.5 . .
C113 C116 H11P 109.5 . .
C113 C116 H11Q 109.5 . .
H11P C116 H11Q 109.5 . .
C113 C116 H11R 109.5 . .
H11P C116 H11R 109.5 . .
H11Q C116 H11R 109.5 . .
C118 C117 C119 109.1(2) . .
C118 C117 C120 108.6(2) . .
C119 C117 C120 108.2(2) . .
C118 C117 P8 109.63(18) . .
C119 C117 P8 117.13(19) . .
C120 C117 P8 103.87(18) . .
C117 C118 H11S 109.5 . .
C117 C118 H11T 109.5 . .
H11S C118 H11T 109.5 . .
C117 C118 H11U 109.5 . .
H11S C118 H11U 109.5 . .
H11T C118 H11U 109.5 . .
C117 C119 H11V 109.5 . .
C117 C119 H11W 109.5 . .
H11V C119 H11W 109.5 . .
C117 C119 H11X 109.5 . .
H11V C119 H11X 109.5 . .
H11W C119 H11X 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C124 C121 C123 107.7(2) . .
C124 C121 C122 107.2(2) . .
C123 C121 C122 109.5(2) . .
C124 C121 P8 105.36(17) . .
C123 C121 P8 119.10(18) . .
C122 C121 P8 107.33(17) . .
C121 C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C121 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C121 C123 H12G 109.5 . .
C121 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
C121 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C121 C124 H12J 109.5 . .
C121 C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
C121 C124 H12L 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C126 C125 H12M 109.5 . .
C126 C125 H12N 109.5 . .
H12M C125 H12N 109.5 . .
C126 C125 H12O 109.5 . .
H12M C125 H12O 109.5 . .
H12N C125 H12O 109.5 . .
C127 C126 C125 116.2(8) . .
C127 C126 H12P 108.2 . .
C125 C126 H12P 108.2 . .
C127 C126 H12Q 108.2 . .
C125 C126 H12Q 108.2 . .
H12P C126 H12Q 107.4 . .
C126 C127 C128 118.5(7) . .
C126 C127 H12R 107.7 . .
C128 C127 H12R 107.7 . .
C126 C127 H12S 107.7 . .
C128 C127 H12S 107.7 . .
H12R C127 H12S 107.1 . .
C129 C128 C127 115.5(7) . .
C129 C128 H12T 108.4 . .
C127 C128 H12T 108.4 . .
C129 C128 H12U 108.4 . .
C127 C128 H12U 108.4 . .
H12T C128 H12U 107.5 . .
C128 C129 H12V 109.5 . .
C128 C129 H12W 109.5 . .
H12V C129 H12W 109.5 . .
C128 C129 H12X 109.5 . .
H12V C129 H12X 109.5 . .
H12W C129 H12X 109.5 . .
C12B C12A H20A 109.5 . .
C12B C12A H20B 109.5 . .
H20A C12A H20B 109.5 . .
C12B C12A H20C 109.5 . .
H20A C12A H20C 109.5 . .
H20B C12A H20C 109.5 . .
C12C C12B C12A 117.8(14) . .
C12C C12B H20D 107.9 . .
C12A C12B H20D 107.9 . .
C12C C12B H20E 107.9 . .
C12A C12B H20E 107.9 . .
H20D C12B H20E 107.2 . .
C12B C12C C12D 120.5(13) . .
C12B C12C H20F 107.2 . .
C12D C12C H20F 107.2 . .
C12B C12C H20G 107.2 . .
C12D C12C H20G 107.2 . .
H20F C12C H20G 106.8 . .
C12E C12D C12C 119.6(14) . .
C12E C12D H20H 107.4 . .
C12C C12D H20H 107.4 . .
C12E C12D H29I 107.4 . .
C12C C12D H29I 107.4 . .
H20H C12D H29I 107.0 . .
C12D C12E H20J 109.5 . .
C12D C12E H20K 109.5 . .
H20J C12E H20K 109.5 . .
C12D C12E H20L 109.5 . .
H20J C12E H20L 109.5 . .
H20K C12E H20L 109.5 . .
C131 C130 H13A 109.5 . .
C131 C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
C131 C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
C130 C131 C132 120.6(10) . .
C130 C131 H13D 107.2 . .
C132 C131 H13D 107.2 . .
C130 C131 H13E 107.2 . .
C132 C131 H13E 107.2 . .
H13D C131 H13E 106.8 . .
C131 C132 C133 118.4(8) . .
C131 C132 H13F 107.7 . .
C133 C132 H13F 107.7 . .
C131 C132 H13G 107.7 . .
C133 C132 H13G 107.7 . .
H13F C132 H13G 107.1 . .
C134 C133 C132 119.3(9) . .
C134 C133 H13H 107.5 . .
C132 C133 H13H 107.5 . .
C134 C133 H13I 107.5 . .
C132 C133 H13I 107.5 . .
H13H C133 H13I 107.0 . .
C133 C134 H13J 109.5 . .
C133 C134 H13K 109.5 . .
H13J C134 H13K 109.5 . .
C133 C134 H13L 109.5 . .
H13J C134 H13L 109.5 . .
H13K C134 H13L 109.5 . .
C13B C13A H13M 109.5 . .
C13B C13A H13N 109.5 . .
H13M C13A H13N 109.5 . .
C13B C13A H13O 109.5 . .
H13M C13A H13O 109.5 . .
H13N C13A H13O 109.5 . .
C13A C13B C13C 115.9(9) . .
C13A C13B H13P 108.3 . .
C13C C13B H13P 108.3 . .
C13A C13B H13Q 108.3 . .
C13C C13B H13Q 108.3 . .
H13P C13B H13Q 107.4 . .
C13B C13C C13D 118.8(8) . .
C13B C13C H13R 107.6 . .
C13D C13C H13R 107.6 . .
C13B C13C H13S 107.6 . .
C13D C13C H13S 107.6 . .
H13R C13C H13S 107.0 . .
C13E C13D C13C 117.6(9) . .
C13E C13D C13E 77.7(8) . 3_666
C13C C13D C13E 138.6(10) . 3_666
C13E C13D H13T 107.9 . .
C13C C13D H13T 107.9 . .
C13E C13D H13T 34.4 3_666 .
C13E C13D H13U 107.9 . .
C13C C13D H13U 107.9 . .
C13E C13D H13U 102.2 3_666 .
H13T C13D H13U 107.2 . .
C13D C13E H13V 109.5 . .
C13D C13E H13V 40.2 3_666 .
C13D C13E H13W 109.5 . .
C13D C13E H13W 143.2 3_666 .
H13V C13E H13W 109.5 . .
C13D C13E H13X 109.5 . .
C13D C13E H13X 75.5 3_666 .
H13V C13E H13X 109.5 . .
H13W C13E H13X 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.781(2) .
Ni1 P2 2.1781(8) .
Ni1 P1 2.1866(8) .
Ni2 N2 1.779(2) .
Ni2 P3 2.1861(8) .
Ni2 P4 2.1887(8) .
P1 C2 1.853(3) .
P1 C20 1.899(3) .
P1 C16 1.901(3) .
P2 C7 1.853(3) .
P2 C28 1.907(3) .
P2 C24 1.907(3) .
P3 C32 1.857(3) .
P3 C51 1.900(3) .
P3 C47 1.905(3) .
P4 C38 1.845(3) .
P4 C55 1.903(3) .
P4 C59 1.906(3) .
O1 C1 1.394(3) .
O1 C8 1.396(3) .
O2 C39 1.389(3) .
O2 C33 1.394(3) .
N1 N2 1.144(3) .
C1 C2 1.390(3) .
C1 C3 1.399(4) .
C2 C6 1.410(4) .
C3 C4 1.388(4) .
C3 C13 1.528(3) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
C5 C6 1.383(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.397(4) .
C7 C12 1.409(3) .
C8 C9 1.397(3) .
C9 C10 1.388(4) .
C9 C13 1.529(4) .
C10 C11 1.385(4) .
C10 H10 0.9500 .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C15 1.529(4) .
C13 C14 1.547(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.535(4) .
C16 C18 1.539(4) .
C16 C19 1.541(4) .
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 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.528(4) .
C20 C23 1.540(4) .
C20 C22 1.540(4) .
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 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.534(4) .
C24 C25 1.536(4) .
C24 C27 1.541(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.535(4) .
C28 C31 1.536(4) .
C28 C29 1.536(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.386(4) .
C32 C37 1.401(4) .
C33 C34 1.400(4) .
C34 C35 1.389(4) .
C34 C44 1.527(4) .
C35 C36 1.384(4) .
C35 H35 0.9500 .
C36 C37 1.387(4) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.398(4) .
C38 C43 1.404(4) .
C39 C40 1.403(4) .
C40 C41 1.386(4) .
C40 C44 1.522(4) .
C41 C42 1.384(5) .
C41 H41 0.9500 .
C42 C43 1.382(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C46 1.537(4) .
C44 C45 1.552(4) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.529(4) .
C47 C50 1.539(4) .
C47 C48 1.543(4) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C53 1.525(4) .
C51 C54 1.531(4) .
C51 C52 1.539(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C57 1.538(4) .
C55 C56 1.539(4) .
C55 C58 1.541(4) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.533(4) .
C59 C60 1.534(4) .
C59 C62 1.542(4) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
Ni3 N3 1.788(2) .
Ni3 P5 2.1874(8) .
Ni3 P6 2.1905(8) .
Ni4 N4 1.794(2) .
Ni4 P7 2.1902(8) .
Ni4 P8 2.1936(8) .
P5 C63 1.851(3) .
P5 C82 1.901(3) .
P5 C78 1.905(3) .
P6 C70 1.859(3) .
P6 C86 1.901(3) .
P6 C90 1.906(3) .
P7 C94 1.852(3) .
P7 C109 1.904(3) .
P7 C113 1.905(3) .
P8 C100 1.852(3) .
P8 C121 1.904(3) .
P8 C117 1.906(3) .
O3 C69 1.392(3) .
O3 C64 1.392(3) .
O4 C95 1.394(3) .
O4 C101 1.395(3) .
N3 N4 1.131(3) .
C63 C64 1.387(4) .
C63 C68 1.413(4) .
C64 C65 1.404(4) .
C65 C66 1.385(4) .
C65 C75 1.526(4) .
C66 C67 1.378(5) .
C66 H66 0.9500 .
C67 C68 1.384(4) .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C70 1.389(4) .
C69 C74 1.399(4) .
C70 C71 1.407(4) .
C71 C72 1.389(4) .
C71 H71 0.9500 .
C72 C73 1.377(4) .
C72 H72 0.9500 .
C73 C74 1.389(4) .
C73 H73 0.9500 .
C74 C75 1.527(4) .
C75 C77 1.538(4) .
C75 C76 1.543(4) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C81 1.528(4) .
C78 C80 1.536(4) .
C78 C79 1.538(4) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.529(4) .
C82 C84 1.530(4) .
C82 C85 1.538(4) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C89 1.535(4) .
C86 C87 1.537(4) .
C86 C88 1.543(4) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 C93 1.534(4) .
C90 C92 1.534(4) .
C90 C91 1.537(4) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C95 1.392(4) .
C94 C99 1.402(4) .
C95 C96 1.396(4) .
C96 C97 1.395(4) .
C96 C106 1.524(4) .
C97 C98 1.386(4) .
C97 H97 0.9500 .
C98 C99 1.382(4) .
C98 H98 0.9500 .
C99 H99 0.9500 .
C100 C101 1.398(4) .
C100 C105 1.403(4) .
C101 C102 1.396(4) .
C102 C103 1.385(4) .
C102 C106 1.534(4) .
C103 C104 1.391(4) .
C103 H103 0.9500 .
C104 C105 1.381(4) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C106 C108 1.530(4) .
C106 C107 1.540(4) .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C108 H10F 0.9800 .
C109 C112 1.538(4) .
C109 C111 1.541(4) .
C109 C110 1.543(4) .
C110 H11A 0.9800 .
C110 H11B 0.9800 .
C110 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 H11G 0.9800 .
C112 H11H 0.9800 .
C112 H11I 0.9800 .
C113 C116 1.537(4) .
C113 C114 1.538(4) .
C113 C115 1.544(4) .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C115 H11M 0.9800 .
C115 H11N 0.9800 .
C115 H11O 0.9800 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C116 H11R 0.9800 .
C117 C118 1.525(4) .
C117 C119 1.535(4) .
C117 C120 1.539(4) .
C118 H11S 0.9800 .
C118 H11T 0.9800 .
C118 H11U 0.9800 .
C119 H11V 0.9800 .
C119 H11W 0.9800 .
C119 H11X 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 C124 1.533(4) .
C121 C123 1.533(4) .
C121 C122 1.538(3) .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C124 H12L 0.9800 .
C125 C126 1.467(7) .
C125 H12M 0.9800 .
C125 H12N 0.9800 .
C125 H12O 0.9800 .
C126 C127 1.464(7) .
C126 H12P 0.9900 .
C126 H12Q 0.9900 .
C127 C128 1.528(7) .
C127 H12R 0.9900 .
C127 H12S 0.9900 .
C128 C129 1.478(7) .
C128 H12T 0.9900 .
C128 H12U 0.9900 .
C129 H12V 0.9800 .
C129 H12W 0.9800 .
C129 H12X 0.9800 .
C12A C12B 1.456(10) .
C12A H20A 0.9800 .
C12A H20B 0.9800 .
C12A H20C 0.9800 .
C12B C12C 1.439(10) .
C12B H20D 0.9900 .
C12B H20E 0.9900 .
C12C C12D 1.508(10) .
C12C H20F 0.9900 .
C12C H20G 0.9900 .
C12D C12E 1.465(10) .
C12D H20H 0.9900 .
C12D H29I 0.9900 .
C12E H20J 0.9800 .
C12E H20K 0.9800 .
C12E H20L 0.9800 .
C130 C131 1.434(9) .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C131 C132 1.439(9) .
C131 H13D 0.9900 .
C131 H13E 0.9900 .
C132 C133 1.504(9) .
C132 H13F 0.9900 .
C132 H13G 0.9900 .
C133 C134 1.463(9) .
C133 H13H 0.9900 .
C133 H13I 0.9900 .
C134 H13J 0.9800 .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
C13A C13B 1.462(9) .
C13A H13M 0.9800 .
C13A H13N 0.9800 .
C13A H13O 0.9800 .
C13B C13C 1.463(9) .
C13B H13P 0.9900 .
C13B H13Q 0.9900 .
C13C C13D 1.503(9) .
C13C H13R 0.9900 .
C13C H13S 0.9900 .
C13D C13E 1.474(9) .
C13D C13E 1.946(17) 3_666
C13D H13T 0.9900 .
C13D H13U 0.9900 .
C13E H13V 0.9800 .
C13E H13W 0.9800 .
C13E H13X 0.9800 .
