#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:23:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178648 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075908.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_4075908
loop_
_publ_author_name
'Gareau, Daniel'
'Sui-Seng, Christine'
'Groux, Laurent F.'
'Brisse, François'
'Zargarian, Davit'
_publ_section_title
;
 Indenyl-Nickel Complexes Bearing a Pendant, Hemilabile Olefin
 Ligand:  Preparation, Characterization, and Catalytic Activities
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4003
_journal_paper_doi               10.1021/om050285u
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C31 H28 Cl Ni P'
_chemical_formula_weight         525.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.512(1)
_cell_angle_beta                 106.265(1)
_cell_angle_gamma                113.833(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1559(1)
_cell_length_b                   10.4614(2)
_cell_length_c                   15.5498(2)
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      72.92
_cell_measurement_theta_min      4.67
_cell_volume                     1295.17(4)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        72.91
_diffrn_reflns_theta_max         72.91
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        -0.23
_diffrn_standards_number         120
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.4100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4423
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050285usi20050413_010810.cif
_cod_data_source_block           susen4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (82
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (171 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1295.17(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075908
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni Ni 0.60615(4) 0.46686(3) 0.21666(2) 0.03256(12) Uani 1 1 d .
Cl Cl 0.38653(6) 0.45945(6) 0.24971(4) 0.04461(15) Uani 1 1 d .
P P 0.78512(5) 0.67327(5) 0.29107(3) 0.02779(13) Uani 1 1 d .
C1 C 0.4772(3) 0.2708(2) 0.12940(13) 0.0382(4) Uani 1 1 d .
C2 C 0.5959(3) 0.3739(2) 0.09542(15) 0.0420(5) Uani 1 1 d .
H2 H 0.5716 0.4072 0.0359 0.050 Uiso 1 1 calc R
C3 C 0.7568(3) 0.4185(2) 0.16092(16) 0.0449(5) Uani 1 1 d .
H3 H 0.8634 0.4878 0.1538 0.054 Uiso 1 1 calc R
C3A C 0.7441(3) 0.3242(2) 0.22919(16) 0.0442(5) Uani 1 1 d .
C4 C 0.8640(4) 0.3132(3) 0.30354(19) 0.0588(7) Uani 1 1 d .
H4 H 0.9784 0.3745 0.3172 0.071 Uiso 1 1 calc R
C5 C 0.8100(4) 0.2102(3) 0.3562(2) 0.0680(8) Uani 1 1 d .
H5 H 0.8894 0.1991 0.4052 0.082 Uiso 1 1 calc R
C6 C 0.6401(5) 0.1218(3) 0.33857(19) 0.0674(8) Uani 1 1 d .
H6 H 0.6075 0.0532 0.3764 0.081 Uiso 1 1 calc R
C7 C 0.5179(3) 0.1329(2) 0.26626(17) 0.0514(6) Uani 1 1 d .
H7 H 0.4033 0.0747 0.2557 0.062 Uiso 1 1 calc R
C7A C 0.5705(3) 0.2329(2) 0.20982(14) 0.0413(5) Uani 1 1 d .
C8 C 0.2913(3) 0.2004(2) 0.08628(15) 0.0450(5) Uani 1 1 d .
H8A H 0.2371 0.1841 0.1338 0.054 Uiso 1 1 calc R
H8B H 0.2611 0.1081 0.0538 0.054 Uiso 1 1 calc R
C9 C 0.2231(3) 0.2849(3) 0.02061(16) 0.0526(6) Uani 1 1 d .
H9A H 0.2656 0.3812 0.0508 0.063 Uiso 1 1 calc R
H9B H 0.2656 0.2904 -0.0311 0.063 Uiso 1 1 calc R
C10 C 0.0374(4) 0.2239(4) -0.0130(2) 0.0849(11) Uani 1 1 d .
H10 H -0.0197 0.1320 -0.0448 0.102 Uiso 1 1 calc R
C11 C -0.0523(5) 0.2880(7) -0.0018(3) 0.134(2) Uani 1 1 d .
H11A H 0.0004 0.3800 0.0297 0.160 Uiso 1 1 calc R
H11B H -0.1700 0.2424 -0.0251 0.160 Uiso 1 1 calc R
C21 C 0.7668(2) 0.8137(2) 0.22671(12) 0.0324(4) Uani 1 1 d .
C22 C 0.9019(3) 0.9439(2) 0.23478(14) 0.0411(5) Uani 1 1 d .
H22 H 1.0084 0.9621 0.2749 0.049 Uiso 1 1 calc R
C23 C 0.8790(4) 1.0464(2) 0.18362(17) 0.0515(6) Uani 1 1 d .
H23 H 0.9704 1.1338 0.1889 0.062 Uiso 1 1 calc R
C24 C 0.7230(4) 1.0207(3) 0.12517(17) 0.0553(6) Uani 1 1 d .
H24 H 0.7081 1.0903 0.0907 0.066 Uiso 1 1 calc R
C25 C 0.5890(3) 0.8930(3) 0.11723(16) 0.0545(6) Uani 1 1 d .
H25 H 0.4826 0.8762 0.0776 0.065 Uiso 1 1 calc R
C26 C 0.6098(3) 0.7886(2) 0.16739(14) 0.0416(5) Uani 1 1 d .
H26 H 0.5179 0.7013 0.1612 0.050 Uiso 1 1 calc R
C31 C 1.0067(2) 0.70761(19) 0.32015(14) 0.0335(4) Uani 1 1 d .
C32 C 1.0935(3) 0.6947(2) 0.40595(16) 0.0447(5) Uani 1 1 d .
H32 H 1.0412 0.6756 0.4514 0.054 Uiso 1 1 calc R
C33 C 1.2581(3) 0.7099(3) 0.4247(2) 0.0593(7) Uani 1 1 d .
H33 H 1.3172 0.7026 0.4832 0.071 Uiso 1 1 calc R
C34 C 1.3340(3) 0.7353(3) 0.3586(2) 0.0650(8) Uani 1 1 d .
H34 H 1.4445 0.7441 0.3715 0.078 Uiso 1 1 calc R
C35 C 1.2494(3) 0.7479(3) 0.2734(2) 0.0588(7) Uani 1 1 d .
H35 H 1.3025 0.7659 0.2283 0.071 Uiso 1 1 calc R
C36 C 1.0850(3) 0.7343(2) 0.25344(17) 0.0447(5) Uani 1 1 d .
H36 H 1.0274 0.7431 0.1950 0.054 Uiso 1 1 calc R
C41 C 0.7632(2) 0.7150(2) 0.39956(12) 0.0298(4) Uani 1 1 d .
C42 C 0.7966(2) 0.8508(2) 0.43294(13) 0.0348(4) Uani 1 1 d .
H42 H 0.8305 0.9247 0.3987 0.042 Uiso 1 1 calc R
C43 C 0.7803(3) 0.8781(2) 0.51634(15) 0.0453(5) Uani 1 1 d .
H43 H 0.8019 0.9701 0.5382 0.054 Uiso 1 1 calc R
C44 C 0.7322(3) 0.7699(3) 0.56743(14) 0.0463(5) Uani 1 1 d .
H44 H 0.7214 0.7884 0.6240 0.056 Uiso 1 1 calc R
C45 C 0.7002(3) 0.6346(2) 0.53533(14) 0.0457(5) Uani 1 1 d .
H45 H 0.6694 0.5615 0.5705 0.055 Uiso 1 1 calc R
C46 C 0.7136(3) 0.6067(2) 0.45139(14) 0.0394(4) Uani 1 1 d .
H46 H 0.6890 0.5141 0.4291 0.047 Uiso 1 1 calc R
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3 NI C2 40.47(9) y
C3 NI C1 66.87(9) y
C2 NI C1 39.37(8) y
C3 NI P 99.51(7) y
C2 NI P 127.87(6) y
C1 NI P 166.10(6) y
C3 NI CL 162.42(7) y
C2 NI CL 124.17(7) y
C1 NI CL 95.59(6) y
P NI CL 97.94(2) y
C3 NI C3A 38.66(9) y
C2 NI C3A 64.40(9) y
C1 NI C3A 63.61(8) y
P NI C3A 107.88(6) y
CL NI C3A 135.40(7) y
C3 NI C7A 63.45(8) y
C2 NI C7A 63.31(8) y
C1 NI C7A 37.89(8) y
P NI C7A 139.55(6) y
CL NI C7A 103.74(6) y
C3A NI C7A 35.88(8) y
C21 P C41 105.01(8) y
C21 P C31 104.94(9) y
C41 P C31 103.11(9) y
C21 P NI 111.19(7) y
C41 P NI 115.50(6) y
C31 P NI 115.94(6) y
C2 C1 C7A 107.6(2) y
C2 C1 C8 126.90(19) y
C7A C1 C8 125.18(19) y
C2 C1 NI 68.19(11) y
C7A C1 NI 78.55(12) y
C8 C1 NI 124.02(15) y
C1 C2 C3 107.93(19) y
C1 C2 NI 72.43(11) y
C3 C2 NI 68.22(12) y
C1 C2 H2 126 ?
C3 C2 H2 126 ?
NI C2 H2 126 ?
C2 C3 C3A 108.60(19) y
C2 C3 NI 71.31(12) y
C3A C3 NI 80.32(13) y
C2 C3 H3 125 ?
C3A C3 H3 125 ?
NI C3 H3 125 ?
C4 C3A C7A 120.7(2) y
C4 C3A C3 132.4(2) y
C7A C3A C3 106.79(19) y
C4 C3A NI 129.86(16) y
C7A C3A NI 73.59(12) y
C3 C3A NI 61.02(11) y
C5 C4 C3A 118.1(3) y
C5 C4 H4 120.9 ?
C3A C4 H4 120.9 ?
C4 C5 C6 121.5(3) y
C4 C5 H5 119.2 ?
C6 C5 H5 119.2 ?
C7 C6 C5 121.5(3) y
C7 C6 H6 119.3 ?
C5 C6 H6 119.3 ?
C6 C7 C7A 117.9(3) y
C6 C7 H7 121 ?
C7A C7 H7 121 ?
C7 C7A C3A 120.1(2) y
C7 C7A C1 131.8(2) y
C3A C7A C1 108.00(19) y
C7 C7A NI 130.13(15) y
C3A C7A NI 70.53(11) y
C1 C7A NI 63.56(10) y
C1 C8 C9 113.67(19) y
C1 C8 H8A 108.8 ?
C9 C8 H8A 108.8 ?
C1 C8 H8B 108.8 ?
C9 C8 H8B 108.8 ?
H8A C8 H8B 107.7 ?
C10 C9 C8 113.5(2) y
C10 C9 H9A 108.9 ?
C8 C9 H9A 108.9 ?
C10 C9 H9B 108.9 ?
C8 C9 H9B 108.9 ?
H9A C9 H9B 107.7 ?
C11 C10 C9 124.8(4) y
C11 C10 H10 117.6 ?
C9 C10 H10 117.6 ?
C10 C11 H11A 120 ?
C10 C11 H11B 120 ?
H11A C11 H11B 120 ?
C26 C21 C22 119.19(18) y
C26 C21 P 117.73(15) y
C22 C21 P 123.08(15) y
C23 C22 C21 120.1(2) y
C23 C22 H22 120 ?
C21 C22 H22 120 ?
C24 C23 C22 120.3(2) y
C24 C23 H23 119.9 ?
C22 C23 H23 119.9 ?
C25 C24 C23 120.0(2) y
C25 C24 H24 120 ?
C23 C24 H24 120 ?
C24 C25 C26 120.5(2) y
C24 C25 H25 119.7 ?
C26 C25 H25 119.7 ?
C21 C26 C25 119.9(2) y
C21 C26 H26 120 ?
C25 C26 H26 120 ?
C32 C31 C36 119.30(19) y
C32 C31 P 120.85(16) y
C36 C31 P 119.59(16) y
C31 C32 C33 120.1(2) y
C31 C32 H32 120 ?
C33 C32 H32 120 ?
C34 C33 C32 120.3(2) y
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 120.2(2) y
C33 C34 H34 119.9 ?
C35 C34 H34 119.9 ?
C34 C35 C36 120.3(2) y
C34 C35 H35 119.8 ?
C36 C35 H35 119.8 ?
C31 C36 C35 119.8(2) y
C31 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C42 C41 C46 118.94(17) y
C42 C41 P 122.40(14) y
C46 C41 P 118.65(14) y
C43 C42 C41 120.50(19) y
C43 C42 H42 119.8 ?
C41 C42 H42 119.8 ?
C44 C43 C42 120.0(2) y
C44 C43 H43 120 ?
C42 C43 H43 120 ?
C45 C44 C43 120.07(19) y
C45 C44 H44 120 ?
C43 C44 H44 120 ?
C44 C45 C46 120.0(2) y
C44 C45 H45 120 ?
C46 C45 H45 120 ?
C45 C46 C41 120.51(19) y
C45 C46 H46 119.7 ?
C41 C46 H46 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni C3 2.034(2) y
Ni C2 2.075(2) y
Ni C1 2.1302(19) y
Ni P 2.1727(5) y
Ni Cl 2.1835(6) y
Ni C3a 2.292(2) y
Ni C7a 2.332(2) y
P C21 1.8218(19) y
P C41 1.8231(18) y
P C31 1.8282(19) y
C1 C2 1.417(3) y
C1 C7a 1.461(3) y
C1 C8 1.493(3) y
C2 C3 1.421(3) y
C2 H2 0.99 ?
C3 C3a 1.452(3) y
C3 H3 0.99 ?
C3a C4 1.395(3) y
C3a C7a 1.425(3) y
C4 C5 1.374(5) y
C4 H4 0.94 ?
C5 C6 1.394(5) y
C5 H5 0.94 ?
C6 C7 1.390(4) y
C6 H6 0.94 ?
C7 C7a 1.394(3) y
C7 H7 0.94 ?
C8 C9 1.523(3) y
C8 H8a 0.98 ?
C8 H8b 0.98 ?
C9 C10 1.480(4) y
C9 H9a 0.98 ?
C9 H9b 0.98 ?
C10 C11 1.294(6) y
C10 H10 0.94 ?
C11 H11a 0.94 ?
C11 H11b 0.94 ?
C21 C26 1.390(3) y
C21 C22 1.396(3) y
C22 C23 1.390(3) y
C22 H22 0.94 ?
C23 C24 1.377(4) y
C23 H23 0.94 ?
C24 C25 1.375(4) y
C24 H24 0.94 ?
C25 C26 1.392(3) y
C25 H25 0.94 ?
C26 H26 0.94 ?
C31 C32 1.388(3) y
C31 C36 1.389(3) y
C32 C33 1.393(3) y
C32 H32 0.94 ?
C33 C34 1.366(4) y
C33 H33 0.94 ?
C34 C35 1.373(4) y
C34 H34 0.94 ?
C35 C36 1.395(3) y
C35 H35 0.94 ?
C36 H36 0.94 ?
C41 C42 1.389(3) y
C41 C46 1.394(3) y
C42 C43 1.386(3) y
C42 H42 0.94 ?
C43 C44 1.385(3) y
C43 H43 0.94 ?
C44 C45 1.381(3) y
C44 H44 0.94 ?
C45 C46 1.384(3) y
C45 H45 0.94 ?
C46 H46 0.94 ?
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_publ_flag
C3 NI P C21 96.51(9) y
C2 NI P C21 64.38(11) y
C1 NI P C21 85.3(3) y
CL NI P C21 -81.39(7) y
C3A NI P C21 135.45(9) y
C7A NI P C21 156.39(10) y
C3 NI P C41 -143.98(9) y
C2 NI P C41 -176.12(10) y
C1 NI P C41 -155.2(2) y
CL NI P C41 38.12(7) y
C3A NI P C41 -105.04(9) y
C7A NI P C41 -84.11(11) y
C3 NI P C31 -23.22(10) y
C2 NI P C31 -55.36(11) y
C1 NI P C31 -34.4(3) y
CL NI P C31 158.88(7) y
C3A NI P C31 15.72(10) y
C7A NI P C31 36.65(12) y
C3 NI C1 C2 -38.42(14) y
P NI C1 C2 -26.4(3) y
CL NI C1 C2 140.37(13) y
C3A NI C1 C2 -81.03(14) y
C7A NI C1 C2 -114.39(19) y
C3 NI C1 C7A 75.97(14) y
C2 NI C1 C7A 114.39(19) y
P NI C1 C7A 88.0(3) y
CL NI C1 C7A -105.24(12) y
C3A NI C1 C7A 33.36(13) y
C3 NI C1 C8 -159.1(2) y
C2 NI C1 C8 -120.7(2) y
P NI C1 C8 -147.06(19) y
CL NI C1 C8 19.70(17) y
C3A NI C1 C8 158.3(2) y
C7A NI C1 C8 124.9(2) y
C7A C1 C2 C3 -10.2(2) y
C8 C1 C2 C3 176.18(19) y
NI C1 C2 C3 59.24(14) y
C7A C1 C2 NI -69.45(14) y
C8 C1 C2 NI 116.9(2) y
C3 NI C2 C1 118.30(19) y
P NI C2 C1 172.23(10) y
CL NI C2 C1 -50.10(15) y
C3A NI C2 C1 78.87(14) y
C7A NI C2 C1 38.76(12) y
C1 NI C2 C3 -118.30(19) y
P NI C2 C3 53.93(15) y
CL NI C2 C3 -168.40(11) y
C3A NI C2 C3 -39.43(13) y
C7A NI C2 C3 -79.55(14) y
C1 C2 C3 C3A 10.6(2) y
NI C2 C3 C3A 72.48(14) y
C1 C2 C3 NI -61.91(14) y
C1 NI C3 C2 37.40(12) y
P NI C3 C2 -139.69(12) y
CL NI C3 C2 33.4(3) y
C3A NI C3 C2 113.53(18) y
C7A NI C3 C2 79.16(13) y
C2 NI C3 C3A -113.53(18) y
C1 NI C3 C3A -76.13(13) y
P NI C3 C3A 106.78(12) y
CL NI C3 C3A -80.1(3) y
C7A NI C3 C3A -34.37(12) y
C2 C3 C3A C4 174.5(2) y
NI C3 C3A C4 -119.1(2) y
C2 C3 C3A C7A -6.7(2) y
NI C3 C3A C7A 59.70(14) y
C2 C3 C3A NI -66.40(14) y
C3 NI C3A C4 122.9(3) y
C2 NI C3A C4 164.2(3) y
C1 NI C3A C4 -151.8(3) y
P NI C3A C4 40.1(3) y
CL NI C3A C4 -82.2(3) y
C7A NI C3A C4 -116.6(3) y
C3 NI C3A C7A -120.49(18) y
C2 NI C3A C7A -79.20(14) y
C1 NI C3A C7A -35.18(12) y
P NI C3A C7A 156.70(11) y
CL NI C3A C7A 34.44(16) y
C2 NI C3A C3 41.29(13) y
C1 NI C3A C3 85.31(14) y
P NI C3A C3 -82.81(13) y
CL NI C3A C3 154.93(11) y
C7A NI C3A C3 120.49(18) y
C7A C3A C4 C5 1.3(3) y
C3 C3A C4 C5 180.0(2) y
NI C3A C4 C5 95.2(3) y
C3A C4 C5 C6 -2.3(4) y
C4 C5 C6 C7 0.8(4) y
C5 C6 C7 C7A 1.8(4) y
C6 C7 C7A C3A -2.7(3) y
C6 C7 C7A C1 179.7(2) y
C6 C7 C7A NI -91.9(3) y
C4 C3A C7A C7 1.2(3) y
C3 C3A C7A C7 -177.75(19) y
NI C3A C7A C7 -125.82(19) y
C4 C3A C7A C1 179.34(18) y
C3 C3A C7A C1 0.4(2) y
NI C3A C7A C1 52.31(13) y
C4 C3A C7A NI 127.0(2) y
C3 C3A C7A NI -51.94(13) y
C2 C1 C7A C7 -176.1(2) y
C8 C1 C7A C7 -2.4(4) y
NI C1 C7A C7 121.4(2) y
C2 C1 C7A C3A 6.1(2) y
C8 C1 C7A C3A 179.81(19) y
NI C1 C7A C3A -56.43(14) y
C2 C1 C7A NI 62.50(13) y
C8 C1 C7A NI -123.8(2) y
C3 NI C7A C7 150.5(3) y
C2 NI C7A C7 -164.0(3) y
C1 NI C7A C7 -123.7(3) y
P NI C7A C7 78.0(2) y
CL NI C7A C7 -42.4(2) y
C3A NI C7A C7 113.5(3) y
C3 NI C7A C3A 37.00(13) y
C2 NI C7A C3A 82.52(14) y
C1 NI C7A C3A 122.81(19) y
P NI C7A C3A -35.47(17) y
CL NI C7A C3A -155.87(12) y
C3 NI C7A C1 -85.81(14) y
C2 NI C7A C1 -40.29(13) y
P NI C7A C1 -158.28(10) y
CL NI C7A C1 81.32(12) y
C3A NI C7A C1 -122.81(19) y
C2 C1 C8 C9 -23.4(3) y
C7A C1 C8 C9 164.08(19) y
NI C1 C8 C9 63.5(2) y
C1 C8 C9 C10 -172.6(3) y
C8 C9 C10 C11 119.9(4) y
C41 P C21 C26 -95.56(16) y
C31 P C21 C26 156.11(16) y
NI P C21 C26 30.02(17) y
C41 P C21 C22 84.12(17) y
C31 P C21 C22 -24.21(18) y
NI P C21 C22 -150.30(15) y
C26 C21 C22 C23 -0.3(3) y
P C21 C22 C23 -179.96(16) y
C21 C22 C23 C24 0.4(3) y
C22 C23 C24 C25 0.0(4) y
C23 C24 C25 C26 -0.5(4) y
C22 C21 C26 C25 -0.2(3) y
P C21 C26 C25 179.48(17) y
C24 C25 C26 C21 0.6(4) y
C21 P C31 C32 137.55(17) y
C41 P C31 C32 27.84(19) y
NI P C31 C32 -99.38(17) y
C21 P C31 C36 -48.41(18) y
C41 P C31 C36 -158.12(16) y
NI P C31 C36 74.66(17) y
C36 C31 C32 C33 0.7(3) y
P C31 C32 C33 174.73(18) y
C31 C32 C33 C34 -1.1(4) y
C32 C33 C34 C35 0.9(4) y
C33 C34 C35 C36 -0.3(4) y
C32 C31 C36 C35 -0.1(3) y
P C31 C36 C35 -174.25(17) y
C34 C35 C36 C31 -0.1(4) y
C21 P C41 C42 -23.07(18) y
C31 P C41 C42 86.59(17) y
NI P C41 C42 -145.91(14) y
C21 P C41 C46 157.95(16) y
C31 P C41 C46 -92.39(16) y
NI P C41 C46 35.10(17) y
C46 C41 C42 C43 -0.2(3) y
P C41 C42 C43 -179.19(16) y
C41 C42 C43 C44 0.7(3) y
C42 C43 C44 C45 -0.1(3) y
C43 C44 C45 C46 -1.0(3) y
C44 C45 C46 C41 1.6(3) y
C42 C41 C46 C45 -0.9(3) y
P C41 C46 C45 178.08(16) y
