#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/64/2206439.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206439
loop_
_publ_author_name
'Castonguay, Annie'
'Beauchamp, André L.'
'Vachon, Jason'
'Zargarian, Davit'
_publ_section_title
;
 Chloro[η⁵-1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
 diethyl ether hemisolvate
;
_journal_coeditor_code           HB6236
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1512
_journal_page_last               m1513
_journal_paper_doi               10.1107/S160053680502129X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C13 H16 N) Cl (C18 H15 P], 0.5C4 H10 O'
_chemical_formula_moiety         'C31 H31 Cl N Ni P, 0.5C4 H10 O'
_chemical_formula_sum            'C33 H36 Cl N Ni O0.5 P'
_chemical_formula_weight         579.77
_chemical_name_systematic
;
Chloro[η⁵-1-(dimethylaminoethyl)indenyl](triphenylphosphine)nickel(II)
diethyl ether hemisolvate
;
_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                100.725(2)
_cell_angle_beta                 98.363(2)
_cell_angle_gamma                90.364(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7839(5)
_cell_length_b                   12.9973(6)
_cell_length_c                   18.0683(8)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.05
_cell_measurement_theta_min      3.46
_cell_volume                     2916.6(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART2000'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36298
_diffrn_reflns_theta_full        55.16
_diffrn_reflns_theta_max         55.16
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         7196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0598P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                4733
_reflns_number_total             7196
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z 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 (14
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C33 H36 Cl1 N1 Ni1 O0.5 P1'
_cod_database_code               2206439
_cod_database_fobs_code          2206439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ni 0.78471(6) 0.18895(6) 0.56307(4) 0.0268(2) Uani d . 1 Ni
Cl 0.91680(9) 0.28963(9) 0.63055(6) 0.0313(3) Uani d . 1 Cl
P 0.68845(9) 0.31572(9) 0.53119(7) 0.0224(3) Uani d . 1 P
N 0.9127(3) -0.1672(3) 0.6066(2) 0.0340(11) Uani d . 1 N
C3 0.6864(4) 0.0625(3) 0.5134(3) 0.0312(13) Uani d . 1 C
H3 0.6395 0.0727 0.4697 0.037 Uiso calc R 1 H
C2 0.7930(4) 0.0325(3) 0.5147(3) 0.0291(13) Uani d . 1 C
H2 0.8268 0.0089 0.4715 0.035 Uiso calc R 1 H
C1 0.8400(4) 0.0438(3) 0.5913(3) 0.0285(13) Uani d . 1 C
C7A 0.7568(4) 0.0653(3) 0.6398(3) 0.0271(12) Uani d . 1 C
C7 0.7581(4) 0.0787(3) 0.7179(3) 0.0347(13) Uani d . 1 C
H7 0.8221 0.0736 0.7509 0.042 Uiso calc R 1 H
C6 0.6645(5) 0.0999(4) 0.7470(3) 0.0463(15) Uani d . 1 C
H6 0.6643 0.1086 0.8003 0.056 Uiso calc R 1 H
C5 0.5703(5) 0.1084(4) 0.6988(4) 0.0509(17) Uani d . 1 C
H5 0.5070 0.1222 0.7201 0.061 Uiso calc R 1 H
C4 0.5674(4) 0.0973(4) 0.6215(4) 0.0440(15) Uani d . 1 C
H4 0.5032 0.1045 0.5894 0.053 Uiso calc R 1 H
C3A 0.6609(4) 0.0750(3) 0.5911(3) 0.0289(13) Uani d . 1 C
C20 0.9534(4) 0.0237(4) 0.6177(3) 0.0351(13) Uani d . 1 C
H20A 0.9847 0.0851 0.6557 0.042 Uiso calc R 1 H
H20B 0.9928 0.0158 0.5738 0.042 Uiso calc R 1 H
C21 0.9666(4) -0.0740(4) 0.6532(3) 0.0472(15) Uani d . 1 C
H21A 1.0429 -0.0874 0.6636 0.057 Uiso calc R 1 H
H21B 0.9396 -0.0601 0.7027 0.057 Uiso calc R 1 H
C23 0.9565(4) -0.1975(4) 0.5352(3) 0.0571(17) Uani d . 1 C
H23A 0.9413 -0.1439 0.5038 0.086 Uiso calc R 1 H
H23B 0.9242 -0.2649 0.5074 0.086 Uiso calc R 1 H
H23C 1.0332 -0.2040 0.5467 0.086 Uiso calc R 1 H
C22 0.9205(4) -0.2535(4) 0.6471(3) 0.0664(19) Uani d . 1 C
H22A 0.9941 -0.2749 0.6544 0.100 Uiso calc R 1 H
H22B 0.8754 -0.3127 0.6175 0.100 Uiso calc R 1 H
H22C 0.8973 -0.2316 0.6968 0.100 Uiso calc R 1 H
C31 0.6627(3) 0.4052(4) 0.6158(2) 0.0205(11) Uani d . 1 C
C36 0.6585(3) 0.3652(3) 0.6817(3) 0.0235(12) Uani d . 1 C
H36 0.6803 0.2959 0.6838 0.028 Uiso calc R 1 H
C35 0.6228(3) 0.4255(4) 0.7442(3) 0.0242(12) Uani d . 1 C
H35 0.6195 0.3971 0.7887 0.029 Uiso calc R 1 H
C34 0.5921(3) 0.5263(4) 0.7419(3) 0.0269(12) Uani d . 1 C
H34 0.5651 0.5666 0.7840 0.032 Uiso calc R 1 H
C33 0.6007(3) 0.5685(4) 0.6787(3) 0.0251(12) Uani d . 1 C
H33 0.5829 0.6392 0.6783 0.030 Uiso calc R 1 H
C32 0.6351(3) 0.5089(4) 0.6155(3) 0.0248(12) Uani d . 1 C
H32 0.6399 0.5387 0.5719 0.030 Uiso calc R 1 H
C41 0.7366(3) 0.3972(3) 0.4706(2) 0.0201(11) Uani d . 1 C
C46 0.8451(4) 0.4116(3) 0.4710(2) 0.0247(12) Uani d . 1 C
H41 0.8940 0.3784 0.5030 0.030 Uiso calc R 1 H
C45 0.8820(4) 0.4736(4) 0.4254(3) 0.0318(13) Uani d . 1 C
H40 0.9561 0.4816 0.4259 0.038 Uiso calc R 1 H
C44 0.8136(4) 0.5239(4) 0.3794(3) 0.0305(13) Uani d . 1 C
H39 0.8399 0.5670 0.3487 0.037 Uiso calc R 1 H
C43 0.7057(4) 0.5112(3) 0.3784(2) 0.0298(13) Uani d . 1 C
H38 0.6575 0.5451 0.3464 0.036 Uiso calc R 1 H
C42 0.6676(4) 0.4490(3) 0.4239(2) 0.0252(12) Uani d . 1 C
H37 0.5935 0.4416 0.4232 0.030 Uiso calc R 1 H
C51 0.5545(3) 0.2748(3) 0.4835(2) 0.0206(11) Uani d . 1 C
C56 0.5423(4) 0.2134(3) 0.4106(3) 0.0252(12) Uani d . 1 C
H26 0.6021 0.2002 0.3850 0.030 Uiso calc R 1 H
C55 0.4438(4) 0.1716(4) 0.3752(3) 0.0355(14) Uani d . 1 C
H55 0.4364 0.1290 0.3258 0.043 Uiso calc R 1 H
C54 0.3568(4) 0.1918(4) 0.4115(3) 0.0363(14) Uani d . 1 C
H54 0.2894 0.1629 0.3869 0.044 Uiso calc R 1 H
C53 0.3661(4) 0.2534(4) 0.4831(3) 0.0362(14) Uani d . 1 C
H53 0.3057 0.2676 0.5078 0.043 Uiso calc R 1 H
C52 0.4659(4) 0.2948(3) 0.5188(3) 0.0260(12) Uani d . 1 C
H52 0.4729 0.3374 0.5682 0.031 Uiso calc R 1 H
Ni1 0.33374(5) 0.22629(5) 0.08605(4) 0.0225(2) Uani d . 1 Ni
Cl1 0.41450(9) 0.21710(9) -0.01393(6) 0.0304(3) Uani d . 1 Cl
P1 0.21311(9) 0.33656(9) 0.05737(7) 0.0210(3) Uani d . 1 P
N1 0.6510(3) 0.1460(3) 0.2317(2) 0.0317(11) Uani d . 1 N
C11 0.4258(3) 0.1080(3) 0.1333(2) 0.0220(12) Uani d . 1 C
C12 0.4059(4) 0.1931(4) 0.1880(3) 0.0284(12) Uani d . 1 C
H12 0.4582 0.2380 0.2216 0.034 Uiso calc R 1 H
C13 0.2952(4) 0.2022(4) 0.1858(2) 0.0254(12) Uani d . 1 C
H13 0.2604 0.2594 0.2115 0.030 Uiso calc R 1 H
C13A 0.2444(4) 0.1081(4) 0.1370(3) 0.0244(12) Uani d . 1 C
C14 0.1384(4) 0.0723(4) 0.1174(3) 0.0350(14) Uani d . 1 C
H14 0.0836 0.1101 0.1394 0.042 Uiso calc R 1 H
C15 0.1168(4) -0.0194(4) 0.0652(3) 0.0399(15) Uani d . 1 C
H15 0.0456 -0.0455 0.0520 0.048 Uiso calc R 1 H
C16 0.1946(4) -0.0753(4) 0.0309(3) 0.0365(14) Uani d . 1 C
H16 0.1758 -0.1381 -0.0051 0.044 Uiso calc R 1 H
C17 0.3000(4) -0.0402(4) 0.0489(3) 0.0299(13) Uani d . 1 C
H17 0.3536 -0.0773 0.0249 0.036 Uiso calc R 1 H
C17A 0.3242(4) 0.0509(4) 0.1031(2) 0.0220(12) Uani d . 1 C
C120 0.5291(3) 0.0699(4) 0.1122(3) 0.0331(13) Uani d . 1 C
H12A 0.5251 0.0613 0.0562 0.040 Uiso calc R 1 H
H12B 0.5397 -0.0002 0.1255 0.040 Uiso calc R 1 H
C121 0.6257(4) 0.1398(4) 0.1496(3) 0.0349(13) Uani d . 1 C
H12D 0.6875 0.1131 0.1256 0.042 Uiso calc R 1 H
H12C 0.6135 0.2113 0.1394 0.042 Uiso calc R 1 H
C123 0.7373(4) 0.2254(4) 0.2611(3) 0.0442(15) Uani d . 1 C
H12E 0.7555 0.2310 0.3163 0.066 Uiso calc R 1 H
H12F 0.7143 0.2934 0.2498 0.066 Uiso calc R 1 H
H12G 0.7995 0.2047 0.2366 0.066 Uiso calc R 1 H
C122 0.6840(4) 0.0464(4) 0.2509(3) 0.0495(15) Uani d . 1 C
H12H 0.6244 -0.0046 0.2362 0.074 Uiso calc R 1 H
H12I 0.7075 0.0556 0.3059 0.074 Uiso calc R 1 H
H12J 0.7424 0.0209 0.2235 0.074 Uiso calc R 1 H
C81 0.1063(3) 0.3557(3) 0.1143(2) 0.0187(11) Uani d . 1 C
C86 0.1254(3) 0.4119(3) 0.1886(3) 0.0234(12) Uani d . 1 C
H86 0.1951 0.4384 0.2091 0.028 Uiso calc R 1 H
C85 0.0466(4) 0.4302(3) 0.2333(3) 0.0257(12) Uani d . 1 C
H85 0.0621 0.4704 0.2834 0.031 Uiso calc R 1 H
C84 -0.0554(3) 0.3902(4) 0.2056(3) 0.0295(13) Uani d . 1 C
H84 -0.1098 0.4014 0.2365 0.035 Uiso calc R 1 H
C83 -0.0762(4) 0.3337(4) 0.1319(3) 0.0321(13) Uani d . 1 C
H83 -0.1458 0.3065 0.1121 0.039 Uiso calc R 1 H
C82 0.0031(3) 0.3161(3) 0.0866(3) 0.0267(12) Uani d . 1 C
H82 -0.0129 0.2767 0.0362 0.032 Uiso calc R 1 H
C61 0.1445(3) 0.2949(4) -0.0395(2) 0.0201(11) Uani d . 1 C
C62 0.1336(3) 0.1890(4) -0.0700(3) 0.0289(13) Uani d . 1 C
H62 0.1659 0.1400 -0.0417 0.035 Uiso calc R 1 H
C63 0.0759(4) 0.1533(4) -0.1417(3) 0.0332(13) Uani d . 1 C
H63 0.0676 0.0803 -0.1617 0.040 Uiso calc R 1 H
C64 0.0310(4) 0.2243(5) -0.1835(3) 0.0361(14) Uani d . 1 C
H64 -0.0090 0.2002 -0.2323 0.043 Uiso calc R 1 H
C65 0.0438(4) 0.3301(4) -0.1548(3) 0.0350(13) Uani d . 1 C
H65 0.0146 0.3793 -0.1842 0.042 Uiso calc R 1 H
C66 0.0991(3) 0.3639(4) -0.0832(3) 0.0273(12) Uani d . 1 C
H66 0.1064 0.4370 -0.0632 0.033 Uiso calc R 1 H
C71 0.2594(3) 0.4711(3) 0.0614(2) 0.0188(11) Uani d . 1 C
C76 0.1941(4) 0.5556(4) 0.0733(2) 0.0272(12) Uani d . 1 C
H76 0.1232 0.5442 0.0805 0.033 Uiso calc R 1 H
C75 0.2313(4) 0.6565(4) 0.0746(3) 0.0297(13) Uani d . 1 C
H75 0.1859 0.7138 0.0828 0.036 Uiso calc R 1 H
C74 0.3342(4) 0.6736(4) 0.0640(2) 0.0275(12) Uani d . 1 C
H74 0.3598 0.7427 0.0649 0.033 Uiso calc R 1 H
C73 0.3993(4) 0.5907(4) 0.0522(2) 0.0269(12) Uani d . 1 C
H73 0.4700 0.6027 0.0445 0.032 Uiso calc R 1 H
C72 0.3632(3) 0.4892(3) 0.0515(2) 0.0219(12) Uani d . 1 C
H72 0.4095 0.4325 0.0443 0.026 Uiso calc R 1 H
O 0.7140(3) 0.6458(3) 0.23968(19) 0.0451(10) Uani d . 1 O
C27 0.7773(5) 0.8023(4) 0.3277(3) 0.0650(18) Uani d . 1 C
H27A 0.7414 0.7858 0.3686 0.097 Uiso calc R 1 H
H27B 0.7847 0.8785 0.3328 0.097 Uiso calc R 1 H
H27C 0.8475 0.7722 0.3310 0.097 Uiso calc R 1 H
C26 0.7131(4) 0.7568(4) 0.2516(3) 0.0512(16) Uani d . 1 C
H26A 0.6394 0.7801 0.2505 0.061 Uiso calc R 1 H
H26B 0.7433 0.7819 0.2105 0.061 Uiso calc R 1 H
C25 0.6495(4) 0.5990(5) 0.1719(3) 0.0509(16) Uani d . 1 C
H25A 0.6710 0.6258 0.1283 0.061 Uiso calc R 1 H
H25B 0.5748 0.6165 0.1750 0.061 Uiso calc R 1 H
C24 0.6603(4) 0.4823(5) 0.1600(3) 0.0549(17) Uani d . 1 C
H24A 0.7329 0.4651 0.1520 0.082 Uiso calc R 1 H
H24B 0.6108 0.4488 0.1153 0.082 Uiso calc R 1 H
H24C 0.6445 0.4569 0.2051 0.082 Uiso calc R 1 H
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'
N N 0.0311 0.0180 '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'
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 40.33(16) ?
C3 Ni C1 66.11(18) n
C2 Ni C1 38.95(16) ?
C3 Ni P 100.50(14) n
C2 Ni P 133.42(14) ?
C1 Ni P 165.00(13) n
C3 Ni Cl 163.27(15) n
C2 Ni Cl 125.76(14) ?
C1 Ni Cl 97.16(13) n
P Ni Cl 96.07(5) n
C3 Ni C3A 38.47(16) ?
C2 Ni C3A 63.88(18) ?
C1 Ni C3A 62.51(17) ?
P Ni C3A 102.93(13) ?
Cl Ni C3A 134.54(13) ?
C3 Ni C7A 63.04(18) ?
C2 Ni C7A 63.10(17) ?
C1 Ni C7A 37.65(16) ?
P Ni C7A 131.27(12) ?
Cl Ni C7A 103.87(12) ?
C3A Ni C7A 35.21(15) ?
C31 P C41 105.8(2) ?
C31 P C51 101.9(2) ?
C41 P C51 103.8(2) ?
C31 P Ni 110.11(15) ?
C41 P Ni 119.07(15) ?
C51 P Ni 114.48(14) ?
C22 N C21 110.9(4) ?
C22 N C23 109.2(4) ?
C21 N C23 111.2(4) ?
C2 C3 C3A 108.3(4) ?
C2 C3 Ni 70.7(3) ?
C3A C3 Ni 81.4(3) ?
C2 C3 H3 125.9 ?
C3A C3 H3 125.9 ?
Ni C3 H3 114.2 ?
C1 C2 C3 108.1(4) ?
C1 C2 Ni 73.4(3) ?
C3 C2 Ni 69.0(2) ?
C1 C2 H2 126 ?
C3 C2 H2 126 ?
Ni C2 H2 123.3 ?
C2 C1 C7A 108.5(4) ?
C2 C1 C20 125.2(5) ?
C7A C1 C20 125.9(4) ?
C2 C1 Ni 67.7(3) ?
C7A C1 Ni 79.5(3) ?
C20 C1 Ni 124.4(3) ?
C7 C7A C3A 120.1(5) ?
C7 C7A C1 132.7(5) ?
C3A C7A C1 107.2(4) ?
C7 C7A Ni 130.1(3) ?
C3A C7A Ni 71.1(3) ?
C1 C7A Ni 62.9(2) ?
C6 C7 C7A 118.8(5) ?
C6 C7 H7 120.6 ?
C7A C7 H7 120.6 ?
C7 C6 C5 120.9(5) ?
C7 C6 H6 119.6 ?
C5 C6 H6 119.6 ?
C4 C5 C6 121.4(5) ?
C4 C5 H5 119.3 ?
C6 C5 H5 119.3 ?
C5 C4 C3A 118.5(5) ?
C5 C4 H4 120.7 ?
C3A C4 H4 120.7 ?
C4 C3A C7A 120.3(5) ?
C4 C3A C3 132.6(5) ?
C7A C3A C3 107.0(4) ?
C4 C3A Ni 129.5(3) ?
C7A C3A Ni 73.7(3) ?
C3 C3A Ni 60.1(2) ?
C1 C20 C21 112.9(4) ?
C1 C20 H20A 109 ?
C21 C20 H20A 109 ?
C1 C20 H20B 109 ?
C21 C20 H20B 109 ?
H20A C20 H20B 107.8 ?
N C21 C20 114.3(4) ?
N C21 H21A 108.7 ?
C20 C21 H21A 108.7 ?
N C21 H21B 108.7 ?
C20 C21 H21B 108.7 ?
H21A C21 H21B 107.6 ?
N C23 H23A 109.5 ?
N C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
N C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
N C22 H22A 109.5 ?
N C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
N C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C36 C31 C32 118.4(4) ?
C36 C31 P 118.1(3) ?
C32 C31 P 123.0(3) ?
C35 C36 C31 120.6(4) ?
C35 C36 H36 119.7 ?
C31 C36 H36 119.7 ?
C34 C35 C36 120.1(4) ?
C34 C35 H35 120 ?
C36 C35 H35 120 ?
C33 C34 C35 119.9(4) ?
C33 C34 H34 120.1 ?
C35 C34 H34 120.1 ?
C34 C33 C32 120.6(4) ?
C34 C33 H33 119.7 ?
C32 C33 H33 119.7 ?
C33 C32 C31 120.2(4) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C42 C41 C46 117.8(4) ?
C42 C41 P 121.8(3) ?
C46 C41 P 120.5(3) ?
C45 C46 C41 120.7(4) ?
C45 C46 H41 119.7 ?
C41 C46 H41 119.7 ?
C44 C45 C46 121.1(4) ?
C44 C45 H40 119.4 ?
C46 C45 H40 119.4 ?
C45 C44 C43 119.2(4) ?
C45 C44 H39 120.4 ?
C43 C44 H39 120.4 ?
C44 C43 C42 120.3(4) ?
C44 C43 H38 119.9 ?
C42 C43 H38 119.9 ?
C43 C42 C41 121.0(4) ?
C43 C42 H37 119.5 ?
C41 C42 H37 119.5 ?
C52 C51 C56 118.6(4) ?
C52 C51 P 122.9(3) ?
C56 C51 P 118.4(3) ?
C55 C56 C51 120.6(4) ?
C55 C56 H26 119.7 ?
C51 C56 H26 119.7 ?
C54 C55 C56 119.9(5) ?
C54 C55 H55 120 ?
C56 C55 H55 120 ?
C55 C54 C53 120.8(5) ?
C55 C54 H54 119.6 ?
C53 C54 H54 119.6 ?
C54 C53 C52 119.0(5) ?
C54 C53 H53 120.5 ?
C52 C53 H53 120.5 ?
C51 C52 C53 121.1(4) ?
C51 C52 H52 119.5 ?
C53 C52 H52 119.5 ?
C13 Ni1 C12 40.66(16) ?
C13 Ni1 C11 66.26(17) n
C12 Ni1 C11 38.32(15) ?
C13 Ni1 P1 100.03(13) n
C12 Ni1 P1 132.84(13) ?
C11 Ni1 P1 165.42(12) n
C13 Ni1 Cl1 161.63(14) n
C12 Ni1 Cl1 123.03(13) ?
C11 Ni1 Cl1 95.43(12) n
P1 Ni1 Cl1 98.34(5) n
C13 Ni1 C13A 38.61(16) ?
C12 Ni1 C13A 63.82(17) ?
C11 Ni1 C13A 62.67(16) ?
P1 Ni1 C13A 103.72(12) ?
Cl1 Ni1 C13A 135.12(12) ?
C13 Ni1 C17A 63.01(17) ?
C12 Ni1 C17A 62.44(16) ?
C11 Ni1 C17A 37.65(15) ?
P1 Ni1 C17A 132.75(12) ?
Cl1 Ni1 C17A 103.77(12) ?
C13A Ni1 C17A 35.16(14) ?
C81 P1 C61 103.47(19) ?
C81 P1 C71 102.1(2) ?
C61 P1 C71 104.7(2) ?
C81 P1 Ni1 117.33(14) ?
C61 P1 Ni1 111.23(16) ?
C71 P1 Ni1 116.42(15) ?
C122 N1 C121 112.0(4) ?
C122 N1 C123 109.3(4) ?
C121 N1 C123 108.1(4) ?
C12 C11 C17A 107.2(4) ?
C12 C11 C120 129.1(4) ?
C17A C11 C120 123.4(4) ?
C12 C11 Ni1 66.6(3) ?
C17A C11 Ni1 78.3(3) ?
C120 C11 Ni1 125.5(3) ?
C11 C12 C13 109.3(4) ?
C11 C12 Ni1 75.1(3) ?
C13 C12 Ni1 68.0(2) ?
C11 C12 H12 125.4 ?
C13 C12 H12 125.4 ?
Ni1 C12 H12 123.1 ?
C12 C13 C13A 107.6(4) ?
C12 C13 Ni1 71.4(3) ?
C13A C13 Ni1 81.6(3) ?
C12 C13 H13 126.2 ?
C13A C13 H13 126.2 ?
Ni1 C13 H13 113.2 ?
C14 C13A C17A 120.1(4) ?
C14 C13A C13 132.7(5) ?
C17A C13A C13 107.1(4) ?
C14 C13A Ni1 128.6(3) ?
C17A C13A Ni1 74.6(3) ?
C13 C13A Ni1 59.8(2) ?
C15 C14 C13A 117.6(5) ?
C15 C14 H14 121.2 ?
C13A C14 H14 121.2 ?
C14 C15 C16 122.6(5) ?
C14 C15 H15 118.7 ?
C16 C15 H15 118.7 ?
C15 C16 C17 120.6(5) ?
C15 C16 H16 119.7 ?
C17 C16 H16 119.7 ?
C17A C17 C16 117.8(5) ?
C17A C17 H17 121.1 ?
C16 C17 H17 121.1 ?
C17 C17A C13A 121.3(4) ?
C17 C17A C11 130.9(4) ?
C13A C17A C11 107.8(4) ?
C17 C17A NI1 129.3(3) ?
C13A C17A NI1 70.3(3) ?
C11 C17A NI1 64.0(2) ?
C11 C120 C121 115.7(4) ?
C11 C120 H12A 108.4 ?
C121 C120 H12A 108.4 ?
C11 C120 H12B 108.4 ?
C121 C120 H12B 108.4 ?
H12A C120 H12B 107.4 ?
N1 C121 C120 114.3(4) ?
N1 C121 H12D 108.7 ?
C120 C121 H12D 108.7 ?
N1 C121 H12C 108.7 ?
C120 C121 H12C 108.7 ?
H12D C121 H12C 107.6 ?
N1 C123 H12E 109.5 ?
N1 C123 H12F 109.5 ?
H12E C123 H12F 109.5 ?
N1 C123 H12G 109.5 ?
H12E C123 H12G 109.5 ?
H12F C123 H12G 109.5 ?
N1 C122 H12H 109.5 ?
N1 C122 H12I 109.5 ?
H12H C122 H12I 109.5 ?
N1 C122 H12J 109.5 ?
H12H C122 H12J 109.5 ?
H12I C122 H12J 109.5 ?
C86 C81 C82 117.3(4) ?
C86 C81 P1 119.9(3) ?
C82 C81 P1 122.8(3) ?
C85 C86 C81 122.0(4) ?
C85 C86 H86 119 ?
C81 C86 H86 119 ?
C86 C85 C84 120.3(4) ?
C86 C85 H85 119.8 ?
C84 C85 H85 119.8 ?
C83 C84 C85 118.6(4) ?
C83 C84 H84 120.7 ?
C85 C84 H84 120.7 ?
C84 C83 C82 121.1(4) ?
C84 C83 H83 119.5 ?
C82 C83 H83 119.5 ?
C83 C82 C81 120.7(4) ?
C83 C82 H82 119.7 ?
C81 C82 H82 119.7 ?
C66 C61 C62 118.0(4) ?
C66 C61 P1 123.1(4) ?
C62 C61 P1 118.8(4) ?
C61 C62 C63 120.8(5) ?
C61 C62 H62 119.6 ?
C63 C62 H62 119.6 ?
C64 C63 C62 119.6(5) ?
C64 C63 H63 120.2 ?
C62 C63 H63 120.2 ?
C63 C64 C65 120.2(5) ?
C63 C64 H64 119.9 ?
C65 C64 H64 119.9 ?
C66 C65 C64 119.3(5) ?
C66 C65 H65 120.3 ?
C64 C65 H65 120.3 ?
C65 C66 C61 121.9(5) ?
C65 C66 H66 119.1 ?
C61 C66 H66 119.1 ?
C76 C71 C72 118.9(4) ?
C76 C71 P1 122.2(3) ?
C72 C71 P1 118.9(3) ?
C75 C76 C71 120.7(4) ?
C75 C76 H76 119.7 ?
C71 C76 H76 119.7 ?
C74 C75 C76 120.0(4) ?
C74 C75 H75 120 ?
C76 C75 H75 120 ?
C73 C74 C75 119.8(4) ?
C73 C74 H74 120.1 ?
C75 C74 H74 120.1 ?
C74 C73 C72 120.8(4) ?
C74 C73 H73 119.6 ?
C72 C73 H73 119.6 ?
C71 C72 C73 119.8(4) ?
C71 C72 H72 120.1 ?
C73 C72 H72 120.1 ?
C25 O C26 112.1(4) ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
O C26 C27 109.6(5) ?
O C26 H26A 109.7 ?
C27 C26 H26A 109.7 ?
O C26 H26B 109.7 ?
C27 C26 H26B 109.7 ?
H26A C26 H26B 108.2 ?
O C25 C24 109.1(4) ?
O C25 H25A 109.9 ?
C24 C25 H25A 109.9 ?
O C25 H25B 109.9 ?
C24 C25 H25B 109.9 ?
H25A C25 H25B 108.3 ?
C25 C24 H24A 109.5 ?
C25 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C25 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni C3 2.045(4) y
Ni C2 2.068(4) y
Ni C1 2.142(4) y
Ni C3a 2.332(5) y
Ni C7a 2.366(5) y
Ni P 2.1758(14) y
Ni Cl 2.1976(13) y
P C31 1.813(5) ?
P C41 1.821(4) ?
P C51 1.830(4) ?
N C22 1.446(6) n
N C21 1.447(6) n
N C23 1.469(6) n
C3 C2 1.418(6) n
C3 C3a 1.467(6) n
C3 H3 0.95 ?
C2 C1 1.406(6) n
C2 H2 0.95 ?
C1 C7a 1.470(6) n
C1 C20 1.499(6) n
C7a C7 1.388(6) ?
C7a C3a 1.421(6) n
C7 C6 1.385(7) ?
C7 H7 0.95 ?
C6 C5 1.396(7) ?
C6 H6 0.95 ?
C5 C4 1.372(7) ?
C5 H5 0.95 ?
C4 C3a 1.397(6) ?
C4 H4 0.95 ?
C20 C21 1.525(6) n
C20 H20a 0.99 ?
C20 H20b 0.99 ?
C21 H21a 0.99 ?
C21 H21b 0.99 ?
C23 H23a 0.98 ?
C23 H23b 0.98 ?
C23 H23c 0.98 ?
C22 H22a 0.98 ?
C22 H22b 0.98 ?
C22 H22c 0.98 ?
C31 C36 1.392(6) ?
C31 C32 1.396(6) ?
C36 C35 1.387(6) ?
C36 H36 0.95 ?
C35 C34 1.376(6) ?
C35 H35 0.95 ?
C34 C33 1.374(6) ?
C34 H34 0.95 ?
C33 C32 1.384(6) ?
C33 H33 0.95 ?
C32 H32 0.95 ?
C41 C42 1.395(6) ?
C41 C46 1.398(6) ?
C46 C45 1.381(6) ?
C46 H41 0.95 ?
C45 C44 1.371(6) ?
C45 H40 0.95 ?
C44 C43 1.386(6) ?
C44 H39 0.95 ?
C43 C42 1.387(6) ?
C43 H38 0.95 ?
C42 H37 0.95 ?
C51 C52 1.382(6) ?
C51 C56 1.394(6) ?
C56 C55 1.385(6) ?
C56 H26 0.95 ?
C55 C54 1.375(6) ?
C55 H55 0.95 ?
C54 C53 1.378(6) ?
C54 H54 0.95 ?
C53 C52 1.398(6) ?
C53 H53 0.95 ?
C52 H52 0.95 ?
Ni1 C13 2.014(4) y
Ni1 C12 2.059(5) y
Ni1 C11 2.168(4) y
Ni1 C13a 2.306(4) y
Ni1 C17a 2.361(4) y
Ni1 P1 2.1846(14) y
Ni1 Cl1 2.1925(13) y
P1 C81 1.817(4) ?
P1 C61 1.822(4) ?
P1 C71 1.828(4) ?
N1 C122 1.451(6) n
N1 C121 1.458(5) n
N1 C123 1.475(5) n
C11 C12 1.391(6) n
C11 C17a 1.473(6) n
C11 C120 1.490(6) n
C12 C13 1.415(6) n
C12 H12 0.95 ?
C13 C13a 1.455(6) n
C13 H13 0.95 ?
C13a C14 1.403(6) n
C13a C17a 1.411(6) n
C14 C15 1.374(6) ?
C14 H14 0.95 ?
C15 C16 1.386(7) ?
C15 H15 0.95 ?
C16 C17 1.393(6) ?
C16 H16 0.95 ?
C17 C17a 1.389(6) ?
C17 H17 0.95 ?
C120 C121 1.523(6) n
C120 H12a 0.99 ?
C120 H12b 0.99 ?
C121 H12d 0.99 ?
C121 H12c 0.99 ?
C123 H12e 0.98 ?
C123 H12f 0.98 ?
C123 H12g 0.98 ?
C122 H12h 0.98 ?
C122 H12i 0.98 ?
C122 H12j 0.98 ?
C81 C86 1.391(6) ?
C81 C82 1.399(6) ?
C86 C85 1.376(6) ?
C86 H86 0.95 ?
C85 C84 1.388(6) ?
C85 H85 0.95 ?
C84 C83 1.382(6) ?
C84 H84 0.95 ?
C83 C82 1.388(6) ?
C83 H83 0.95 ?
C82 H82 0.95 ?
C61 C66 1.379(6) ?
C61 C62 1.382(6) ?
C62 C63 1.389(6) ?
C62 H62 0.95 ?
C63 C64 1.375(6) ?
C63 H63 0.95 ?
C64 C65 1.376(6) ?
C64 H64 0.95 ?
C65 C66 1.374(6) ?
C65 H65 0.95 ?
C66 H66 0.95 ?
C71 C76 1.388(6) ?
C71 C72 1.389(6) ?
C76 C75 1.387(6) ?
C76 H76 0.95 ?
C75 C74 1.378(6) ?
C75 H75 0.95 ?
C74 C73 1.370(6) ?
C74 H74 0.95 ?
C73 C72 1.392(6) ?
C73 H73 0.95 ?
C72 H72 0.95 ?
O C25 1.405(6) ?
O C26 1.418(6) ?
C27 C26 1.508(7) ?
C27 H27a 0.98 ?
C27 H27b 0.98 ?
C27 H27c 0.98 ?
C26 H26a 0.99 ?
C26 H26b 0.99 ?
C25 C24 1.502(7) ?
C25 H25a 0.99 ?
C25 H25b 0.99 ?
C24 H24a 0.98 ?
C24 H24b 0.98 ?
C24 H24c 0.98 ?
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
C3 Ni P C31 120.4(2)
C2 Ni P C31 147.3(2)
C1 Ni P C31 94.5(6)
Cl Ni P C31 -57.29(15)
C3A Ni P C31 81.1(2)
C7A Ni P C31 57.2(2)
C3 Ni P C41 -117.2(2)
C2 Ni P C41 -90.3(3)
C1 Ni P C41 -143.1(6)
Cl Ni P C41 65.11(16)
C3A Ni P C41 -156.5(2)
C7A Ni P C41 179.6(2)
C3 Ni P C51 6.3(2)
C2 Ni P C51 33.2(3)
C1 Ni P C51 -19.5(6)
Cl Ni P C51 -171.33(17)
C3A Ni P C51 -32.9(2)
C7A Ni P C51 -56.9(2)
C1 Ni C3 C2 -37.6(3)
P Ni C3 C2 149.5(3)
Cl Ni C3 C2 -38.6(7)
C3A Ni C3 C2 -112.9(4)
C7A Ni C3 C2 -79.3(3)
C2 Ni C3 C3A 112.9(4)
C1 Ni C3 C3A 75.3(3)
P Ni C3 C3A -97.6(3)
Cl Ni C3 C3A 74.3(6)
C7A Ni C3 C3A 33.5(2)
C3A C3 C2 C1 -10.2(5)
Ni C3 C2 C1 63.4(3)
C3A C3 C2 Ni -73.6(3)
C3 Ni C2 C1 -117.5(4)
P Ni C2 C1 -160.9(2)
Cl Ni C2 C1 49.7(3)
C3A Ni C2 C1 -77.8(3)
C7A Ni C2 C1 -38.3(3)
C1 Ni C2 C3 117.5(4)
P Ni C2 C3 -43.4(4)
Cl Ni C2 C3 167.2(2)
C3A Ni C2 C3 39.7(3)
C7A Ni C2 C3 79.2(3)
C3 C2 C1 C7A 9.2(5)
Ni C2 C1 C7A 69.8(3)
C3 C2 C1 C20 -177.8(4)
Ni C2 C1 C20 -117.2(4)
C3 C2 C1 Ni -60.6(3)
C3 Ni C1 C2 38.9(3)
P Ni C1 C2 66.9(6)
Cl Ni C1 C2 -141.4(3)
C3A Ni C1 C2 81.6(3)
C7A Ni C1 C2 115.2(4)
C3 Ni C1 C7A -76.3(3)
C2 Ni C1 C7A -115.2(4)
P Ni C1 C7A -48.3(7)
Cl Ni C1 C7A 103.5(2)
C3A Ni C1 C7A -33.6(2)
C3 Ni C1 C20 157.2(5)
C2 Ni C1 C20 118.3(5)
P Ni C1 C20 -174.9(3)
Cl Ni C1 C20 -23.1(4)
C3A Ni C1 C20 -160.1(5)
C7A Ni C1 C20 -126.6(5)
C2 C1 C7A C7 177.1(5)
C20 C1 C7A C7 4.2(8)
Ni C1 C7A C7 -120.9(5)
C2 C1 C7A C3A -4.6(5)
C20 C1 C7A C3A -177.6(4)
Ni C1 C7A C3A 57.4(3)
C2 C1 C7A Ni -62.0(3)
C20 C1 C7A Ni 125.1(5)
C3 Ni C7A C7 -150.5(5)
C2 Ni C7A C7 164.0(5)
C1 Ni C7A C7 124.4(6)
P Ni C7A C7 -70.5(5)
Cl Ni C7A C7 40.7(5)
C3A Ni C7A C7 -113.9(6)
C3 Ni C7A C3A -36.6(3)
C2 Ni C7A C3A -82.1(3)
C1 Ni C7A C3A -121.7(4)
P Ni C7A C3A 43.4(3)
Cl Ni C7A C3A 154.6(3)
C3 Ni C7A C1 85.1(3)
C2 Ni C7A C1 39.6(3)
P Ni C7A C1 165.1(2)
Cl Ni C7A C1 -83.7(3)
C3A Ni C7A C1 121.7(4)
C3A C7A C7 C6 1.1(7)
C1 C7A C7 C6 179.2(5)
Ni C7A C7 C6 91.1(5)
C7A C7 C6 C5 -0.5(7)
C7 C6 C5 C4 -0.6(8)
C6 C5 C4 C3A 1.2(7)
C5 C4 C3A C7A -0.6(7)
C5 C4 C3A C3 -177.3(4)
C5 C4 C3A Ni -94.1(6)
C7 C7A C3A C4 -0.5(7)
C1 C7A C3A C4 -179.0(4)
Ni C7A C3A C4 -126.6(4)
C7 C7A C3A C3 176.9(4)
C1 C7A C3A C3 -1.6(5)
Ni C7A C3A C3 50.8(3)
C7 C7A C3A Ni 126.1(4)
C1 C7A C3A Ni -52.4(3)
C2 C3 C3A C4 -175.8(5)
Ni C3 C3A C4 117.9(5)
C2 C3 C3A C7A 7.3(5)
Ni C3 C3A C7A -59.0(3)
C2 C3 C3A Ni 66.3(3)
C3 Ni C3A C4 -122.6(6)
C2 Ni C3A C4 -164.2(6)
C1 Ni C3A C4 152.0(6)
P Ni C3A C4 -31.9(5)
Cl Ni C3A C4 80.3(5)
C7A Ni C3A C4 116.1(6)
C3 Ni C3A C7A 121.3(4)
C2 Ni C3A C7A 79.7(3)
C1 Ni C3A C7A 35.8(3)
P Ni C3A C7A -148.0(3)
Cl Ni C3A C7A -35.8(3)
C2 Ni C3A C3 -41.6(3)
C1 Ni C3A C3 -85.5(3)
P Ni C3A C3 90.7(3)
Cl Ni C3A C3 -157.1(2)
C7A Ni C3A C3 -121.3(4)
C2 C1 C20 C21 -109.7(5)
C7A C1 C20 C21 62.0(6)
Ni C1 C20 C21 164.9(3)
C22 N C21 C20 -174.5(4)
C23 N C21 C20 63.8(5)
C1 C20 C21 N 51.6(6)
C41 P C31 C36 -159.4(3)
C51 P C31 C36 92.4(3)
Ni P C31 C36 -29.5(4)
C41 P C31 C32 28.1(4)
C51 P C31 C32 -80.1(4)
Ni P C31 C32 158.0(3)
C32 C31 C36 C35 3.1(6)
P C31 C36 C35 -169.7(3)
C31 C36 C35 C34 -0.7(6)
C36 C35 C34 C33 -2.5(6)
C35 C34 C33 C32 3.2(6)
C34 C33 C32 C31 -0.7(6)
C36 C31 C32 C33 -2.4(6)
P C31 C32 C33 170.1(3)
C31 P C41 C42 -81.6(4)
C51 P C41 C42 25.2(4)
Ni P C41 C42 153.9(3)
C31 P C41 C46 96.8(4)
C51 P C41 C46 -156.3(4)
Ni P C41 C46 -27.7(4)
C42 C41 C46 C45 -1.2(6)
P C41 C46 C45 -179.7(3)
C41 C46 C45 C44 1.0(7)
C46 C45 C44 C43 -0.6(7)
C45 C44 C43 C42 0.6(7)
C44 C43 C42 C41 -0.9(7)
C46 C41 C42 C43 1.2(6)
P C41 C42 C43 179.7(3)
C31 P C51 C52 -12.5(4)
C41 P C51 C52 -122.3(4)
Ni P C51 C52 106.3(4)
C31 P C51 C56 172.8(4)
C41 P C51 C56 63.0(4)
Ni P C51 C56 -68.4(4)
C52 C51 C56 C55 -1.4(7)
P C51 C56 C55 173.5(3)
C51 C56 C55 C54 1.0(7)
C56 C55 C54 C53 0.0(7)
C55 C54 C53 C52 -0.4(7)
C56 C51 C52 C53 1.0(7)
P C51 C52 C53 -173.7(3)
C54 C53 C52 C51 -0.1(7)
C13 Ni1 P1 C81 -10.7(2)
C12 Ni1 P1 C81 -38.2(2)
C11 Ni1 P1 C81 8.5(5)
Cl1 Ni1 P1 C81 169.28(16)
C13A Ni1 P1 C81 28.7(2)
C17A Ni1 P1 C81 51.7(2)
C13 Ni1 P1 C61 -129.5(2)
C12 Ni1 P1 C61 -157.0(2)
C11 Ni1 P1 C61 -110.3(5)
Cl1 Ni1 P1 C61 50.47(15)
C13A Ni1 P1 C61 -90.14(19)
C17A Ni1 P1 C61 -67.1(2)
C13 Ni1 P1 C71 110.7(2)
C12 Ni1 P1 C71 83.2(2)
C11 Ni1 P1 C71 129.9(5)
Cl1 Ni1 P1 C71 -69.35(16)
C13A Ni1 P1 C71 150.03(19)
C17A Ni1 P1 C71 173.1(2)
C13 Ni1 C11 C12 -38.7(3)
P1 Ni1 C11 C12 -59.5(6)
Cl1 Ni1 C11 C12 139.7(3)
C13A Ni1 C11 C12 -81.5(3)
C17A Ni1 C11 C12 -114.7(4)
C13 Ni1 C11 C17A 76.0(3)
C12 Ni1 C11 C17A 114.7(4)
P1 Ni1 C11 C17A 55.3(6)
Cl1 Ni1 C11 C17A -105.6(2)
C13A Ni1 C11 C17A 33.2(2)
C13 Ni1 C11 C120 -161.1(4)
C12 Ni1 C11 C120 -122.4(5)
P1 Ni1 C11 C120 178.2(3)
Cl1 Ni1 C11 C120 17.3(4)
C13A Ni1 C11 C120 156.1(4)
C17A Ni1 C11 C120 122.9(5)
C17A C11 C12 C13 -8.9(5)
C120 C11 C12 C13 177.4(5)
Ni1 C11 C12 C13 59.7(3)
C17A C11 C12 Ni1 -68.6(3)
C120 C11 C12 NI1 117.7(5)
C13 Ni1 C12 C11 118.5(4)
P1 Ni1 C12 C11 162.8(2)
Cl1 Ni1 C12 C11 -50.2(3)
C13A Ni1 C12 C11 78.3(3)
C17A Ni1 C12 C11 38.7(3)
C11 Ni1 C12 C13 -118.5(4)
P1 Ni1 C12 C13 44.3(3)
Cl1 Ni1 C12 C13 -168.7(2)
C13A Ni1 C12 C13 -40.2(3)
C17A Ni1 C12 C13 -79.7(3)
C11 C12 C13 C13A 10.3(5)
Ni1 C12 C13 C13A 74.4(3)
C11 C12 C13 Ni1 -64.2(3)
C11 Ni1 C13 C12 36.5(2)
P1 Ni1 C13 C12 -148.6(2)
Cl1 Ni1 C13 C12 31.6(6)
C13A Ni1 C13 C12 111.9(4)
C17A Ni1 C13 C12 78.2(3)
C12 Ni1 C13 C13A -111.9(4)
C11 Ni1 C13 C13A -75.3(3)
P1 Ni1 C13 C13A 99.5(3)
Cl1 Ni1 C13 C13A -80.3(5)
C17A Ni1 C13 C13A -33.6(2)
C12 C13 C13A C14 176.2(5)
Ni1 C13 C13A C14 -116.4(5)
C12 C13 C13A C17A -7.5(5)
Ni1 C13 C13A C17A 59.9(3)
C12 C13 C13A NI1 -67.3(3)
C13 Ni1 C13A C14 122.6(6)
C12 Ni1 C13A C14 165.0(5)
C11 Ni1 C13A C14 -151.9(5)
P1 Ni1 C13A C14 33.7(5)
Cl1 Ni1 C13A C14 -83.5(5)
C17A Ni1 C13A C14 -116.4(6)
C13 Ni1 C13A C17A -121.0(4)
C12 Ni1 C13A C17A -78.6(3)
C11 Ni1 C13A C17A -35.5(3)
P1 Ni1 C13A C17A 150.1(2)
Cl1 Ni1 C13A C17A 32.9(3)
C12 Ni1 C13A C13 42.4(3)
C11 Ni1 C13A C13 85.5(3)
P1 Ni1 C13A C13 -88.9(3)
Cl1 Ni1 C13A C13 153.9(2)
C17A Ni1 C13A C13 121.0(4)
C17A C13A C14 C15 0.4(6)
C13 C13A C14 C15 176.3(5)
Ni1 C13A C14 C15 94.3(5)
C13A C14 C15 C16 -1.2(7)
C14 C15 C16 C17 0.4(7)
C15 C16 C17 C17A 1.3(7)
C16 C17 C17A C13A -2.1(6)
C16 C17 C17A C11 -179.1(4)
C16 C17 C17A Ni1 -91.4(5)
C14 C13A C17A C17 1.3(7)
C13 C13A C17A C17 -175.5(4)
Ni1 C13A C17A C17 -124.7(4)
C14 C13A C17A C11 178.9(4)
C13 C13A C17A C11 2.1(5)
Ni1 C13A C17A C11 52.9(3)
C14 C13A C17A Ni1 126.1(4)
C13 C13A C17A Ni1 -50.8(3)
C12 C11 C17A C17 -178.6(5)
C120 C11 C17A C17 -4.4(7)
Ni1 C11 C17A C17 120.7(5)
C12 C11 C17A C13A 4.1(5)
C120 C11 C17A C13A 178.3(4)
Ni1 C11 C17A C13A -56.6(3)
C12 C11 C17A Ni1 60.8(3)
C120 C11 C17A Ni1 -125.1(4)
C13 Ni1 C17A C17 151.8(5)
C12 Ni1 C17A C17 -162.2(5)
C11 Ni1 C17A C17 -122.8(5)
P1 Ni1 C17A C17 73.6(5)
Cl1 Ni1 C17A C17 -41.9(4)
C13A Ni1 C17A C17 114.8(5)
C13 Ni1 C17A C13A 36.9(3)
C12 Ni1 C17A C13A 82.9(3)
C11 Ni1 C17A C13A 122.4(4)
P1 Ni1 C17A C13A -41.3(3)
CL1 Ni1 C17A C13A -156.8(2)
C13 Ni1 C17A C11 -85.4(3)
C12 Ni1 C17A C11 -39.4(3)
P1 Ni1 C17A C11 -163.6(2)
Cl1 Ni1 C17A C11 80.9(2)
C13A Ni1 C17A C11 -122.4(4)
C12 C11 C120 C121 -7.0(7)
C17A C11 C120 C121 -179.8(4)
Ni1 C11 C120 C121 80.2(5)
C122 N1 C121 C120 66.2(5)
C123 N1 C121 C120 -173.3(4)
C11 C120 C121 N1 67.2(6)
C61 P1 C81 C86 -164.2(4)
C71 P1 C81 C86 -55.6(4)
Ni1 P1 C81 C86 72.9(4)
C61 P1 C81 C82 15.7(4)
C71 P1 C81 C82 124.3(4)
Ni1 P1 C81 C82 -107.2(4)
C82 C81 C86 C85 -1.2(6)
P1 C81 C86 C85 178.7(3)
C81 C86 C85 C84 1.6(7)
C86 C85 C84 C83 -1.2(7)
C85 C84 C83 C82 0.6(7)
C84 C83 C82 C81 -0.3(7)
C86 C81 C82 C83 0.6(6)
P1 C81 C82 C83 -179.3(3)
C81 P1 C61 C66 80.8(4)
C71 P1 C61 C66 -25.8(4)
Ni1 P1 C61 C66 -152.3(3)
C81 P1 C61 C62 -96.7(4)
C71 P1 C61 C62 156.7(3)
Ni1 P1 C61 C62 30.2(4)
C66 C61 C62 C63 -1.9(6)
P1 C61 C62 C63 175.7(3)
C61 C62 C63 C64 1.4(7)
C62 C63 C64 C65 0.5(7)
C63 C64 C65 C66 -1.9(7)
C64 C65 C66 C61 1.4(7)
C62 C61 C66 C65 0.5(7)
P1 C61 C66 C65 -177.0(3)
C81 P1 C71 C76 -26.0(4)
C61 P1 C71 C76 81.6(4)
Ni1 P1 C71 C76 -155.1(3)
C81 P1 C71 C72 154.7(3)
C61 P1 C71 C72 -97.7(4)
Ni1 P1 C71 C72 25.5(4)
C72 C71 C76 C75 0.5(7)
P1 C71 C76 C75 -178.8(3)
C71 C76 C75 C74 0.0(7)
C76 C75 C74 C73 0.0(7)
C75 C74 C73 C72 -0.6(7)
C76 C71 C72 C73 -1.2(6)
P1 C71 C72 C73 178.2(3)
C74 C73 C72 C71 1.2(7)
C25 O C26 C27 176.0(4)
C26 O C25 C24 175.9(4)
