#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:53:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179869 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/65/7016552.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_7016552
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Simonov, Sergey V.'
'Khasanov, Salavat S.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Preparation of η(2)-complexes of fullerenes by reduction. Crystal
 structure and optical properties of
 {Ni(dppp)·(η(2)-C(70))}·(C(6)H(4)Cl(2))(0.5).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9176
_journal_page_last               9179
_journal_paper_doi               10.1039/c1dt10839e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C70, C27 H26 Ni P2, 0.5(C6 H4 Cl2)'
_chemical_formula_sum            'C100 H28 Cl Ni P2'
_chemical_formula_weight         1385.32
_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                100.191(4)
_cell_angle_beta                 97.361(4)
_cell_angle_gamma                97.999(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5609(6)
_cell_length_b                   14.0596(7)
_cell_length_c                   19.888(1)
_cell_measurement_reflns_used    16023
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      31.1926
_cell_measurement_theta_min      1.4892
_cell_volume                     2842.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR 2004 : An improved tool for crystal structure determination and refinement
Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G.L., Giacovazzo,
C., Polidori, G. & Spagna, R. (2003). J. Appl. Cryst., 36, 1103
;
_diffrn_ambient_temperature      130(1)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pike
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+2.3791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                13129
_reflns_number_total             15949
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10839e.txt
_cod_data_source_block           C70_Ni(dppp)_(DCB)_130K
_cod_database_code               7016552
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
_atom_site_disorder_group
C1 C 0.5684(2) 0.73618(17) 0.34847(13) 0.0236(5) Uani 1 1 d . .
C2 C 0.6230(2) 0.73567(16) 0.28519(13) 0.0242(5) Uani 1 1 d . .
C3 C 0.7110(2) 0.66631(18) 0.28220(13) 0.0233(5) Uani 1 1 d . .
C4 C 0.7110(2) 0.62349(18) 0.34339(13) 0.0233(5) Uani 1 1 d . .
C5 C 0.6226(2) 0.66691(17) 0.38471(13) 0.0228(5) Uani 1 1 d . .
C6 C 0.4400(2) 0.74497(16) 0.34877(13) 0.0235(5) Uani 1 1 d . .
C7 C 0.3610(2) 0.75279(15) 0.28579(13) 0.0220(5) Uani 1 1 d . .
C8 C 0.4129(2) 0.75187(15) 0.22566(14) 0.0231(5) Uani 1 1 d . .
C9 C 0.5462(2) 0.74333(16) 0.22509(14) 0.0236(5) Uani 1 1 d . .
C10 C 0.5539(2) 0.68278(16) 0.15956(13) 0.0219(5) Uani 1 1 d . .
C11 C 0.6377(2) 0.61629(17) 0.15658(13) 0.0218(5) Uani 1 1 d . .
C12 C 0.7181(2) 0.60782(18) 0.21895(13) 0.0229(5) Uani 1 1 d . .
C13 C 0.7249(2) 0.50561(18) 0.21466(13) 0.0217(5) Uani 1 1 d . .
C14 C 0.7252(2) 0.46483(18) 0.27273(13) 0.0229(5) Uani 1 1 d . .
C15 C 0.7183(2) 0.52502(18) 0.33873(13) 0.0224(5) Uani 1 1 d . .
C16 C 0.6388(2) 0.46612(18) 0.37438(13) 0.0223(5) Uani 1 1 d . .
C17 C 0.5549(2) 0.50701(18) 0.41368(12) 0.0212(5) Uani 1 1 d . .
C18 C 0.5464(2) 0.60956(17) 0.41889(12) 0.0219(5) Uani 1 1 d . .
C19 C 0.4135(2) 0.61890(17) 0.41863(12) 0.0215(5) Uani 1 1 d . .
C20 C 0.3610(2) 0.68440(17) 0.38408(12) 0.0219(5) Uani 1 1 d . .
C21 C 0.2336(2) 0.69931(15) 0.28330(13) 0.0207(5) Uani 1 1 d . .
C22 C 0.1570(2) 0.65107(15) 0.21943(13) 0.0200(5) Uani 1 1 d . .
C23 C 0.2117(2) 0.65068(15) 0.15569(13) 0.0198(4) Uani 1 1 d . .
C24 C 0.3394(2) 0.69788(15) 0.16036(13) 0.0219(5) Uani 1 1 d . .
C25 C 0.4266(2) 0.65547(16) 0.11992(13) 0.0212(5) Uani 1 1 d . .
C26 C 0.3880(2) 0.56423(16) 0.07369(12) 0.0196(4) Uani 1 1 d . .
C27 C 0.4771(2) 0.49379(17) 0.07089(11) 0.0192(4) Uani 1 1 d . .
C28 C 0.5981(2) 0.52021(17) 0.11376(12) 0.0205(4) Uani 1 1 d . .
C29 C 0.6512(2) 0.45171(17) 0.14917(13) 0.0205(4) Uani 1 1 d . .
C30 C 0.5856(2) 0.35583(17) 0.14260(13) 0.0203(4) Uani 1 1 d . .
C31 C 0.5857(2) 0.31263(16) 0.20488(13) 0.0197(4) Uani 1 1 d . .
C32 C 0.6523(2) 0.36919(17) 0.26877(13) 0.0216(5) Uani 1 1 d . .
C33 C 0.5986(2) 0.37008(18) 0.33098(13) 0.0217(5) Uani 1 1 d . .
C34 C 0.4777(2) 0.31350(16) 0.33164(12) 0.0191(4) Uani 1 1 d . .
C35 C 0.3892(2) 0.35758(16) 0.37271(11) 0.0175(4) Uani 1 1 d . .
C36 C 0.4277(2) 0.45432(17) 0.41109(11) 0.0189(4) Uani 1 1 d . .
C37 C 0.3403(2) 0.52315(17) 0.41406(11) 0.0188(4) Uani 1 1 d . .
C38 C 0.2126(2) 0.49702(16) 0.37867(11) 0.0165(4) Uani 1 1 d . .
C39 C 0.1574(2) 0.56691(16) 0.34265(12) 0.0176(4) Uani 1 1 d . .
C40 C 0.2343(2) 0.65785(16) 0.34403(12) 0.0202(5) Uani 1 1 d . .
C41 C 0.0627(2) 0.57137(16) 0.22291(12) 0.0180(4) Uani 1 1 d . .
C42 C 0.0133(2) 0.49454(16) 0.16313(12) 0.0176(4) Uani 1 1 d . .
C43 C 0.0640(2) 0.49479(16) 0.10236(12) 0.0180(4) Uani 1 1 d . .
C44 C 0.1677(2) 0.57113(16) 0.09939(12) 0.0190(4) Uani 1 1 d . .
C45 C 0.2544(2) 0.52876(16) 0.05901(12) 0.0192(4) Uani 1 1 d . .
C46 C 0.2054(2) 0.42536(16) 0.03678(11) 0.0185(4) Uani 1 1 d . .
C47 C 0.2898(2) 0.35914(16) 0.03390(11) 0.0179(4) Uani 1 1 d . .
C48 C 0.4265(2) 0.39365(17) 0.05361(11) 0.0191(4) Uani 1 1 d . .
C49 C 0.4795(2) 0.32525(16) 0.08900(12) 0.0182(4) Uani 1 1 d . .
C50 C 0.3766(2) 0.24807(16) 0.09152(12) 0.0186(4) Uani 1 1 d . .
C51 C 0.3756(2) 0.20847(15) 0.15071(12) 0.0183(4) Uani 1 1 d . .
C52 C 0.4789(2) 0.24285(16) 0.20820(13) 0.0190(4) Uani 1 1 d . .
C53 C 0.4257(2) 0.24305(15) 0.27063(12) 0.0174(4) Uani 1 1 d . .
C54 C 0.2892(2) 0.20801(14) 0.25225(12) 0.0164(4) Uani 1 1 d . .
C55 C 0.2058(2) 0.24992(14) 0.29133(11) 0.0147(4) Uani 1 1 d . .
C56 C 0.2561(2) 0.32770(15) 0.34961(11) 0.0158(4) Uani 1 1 d . .
C57 C 0.1690(2) 0.39646(15) 0.35250(11) 0.0147(4) Uani 1 1 d . .
C58 C 0.0648(2) 0.36136(15) 0.29623(11) 0.0141(4) Uani 1 1 d . .
C59 C 0.01282(19) 0.42700(15) 0.26234(11) 0.0146(4) Uani 1 1 d . .
C60 C 0.0629(2) 0.52975(15) 0.28358(12) 0.0167(4) Uani 1 1 d . .
C61 C -0.01892(19) 0.40473(15) 0.18683(11) 0.0151(4) Uani 1 1 d . .
C62 C 0.0862(2) 0.40465(16) 0.06321(11) 0.0176(4) Uani 1 1 d . .
C63 C 0.2598(2) 0.26829(16) 0.05742(11) 0.0177(4) Uani 1 1 d . .
C64 C 0.2581(2) 0.18533(14) 0.17712(12) 0.0167(4) Uani 1 1 d . .
C65 C 0.0781(2) 0.26347(15) 0.26032(11) 0.0140(4) Uani 1 1 d . .
C66 C 0.0035(2) 0.31767(15) 0.14976(11) 0.0144(4) Uani 1 1 d . .
C67 C 0.0582(2) 0.31793(16) 0.08719(11) 0.0157(4) Uani 1 1 d . .
C68 C 0.1458(2) 0.24887(15) 0.08417(11) 0.0156(4) Uani 1 1 d . .
C69 C 0.1441(2) 0.20531(14) 0.14462(11) 0.0145(4) Uani 1 1 d . .
C70 C 0.0439(2) 0.23901(14) 0.18348(11) 0.0138(4) Uani 1 1 d . .
Ni1 Ni -0.06776(3) 0.159012(18) 0.229489(14) 0.01253(8) Uani 1 1 d . .
P1 P -0.12737(5) 0.12099(4) 0.32215(3) 0.01216(11) Uani 1 1 d . .
P2 P -0.20422(5) 0.05306(4) 0.15428(3) 0.01247(11) Uani 1 1 d . .
C71 C -0.3018(2) 0.08641(16) 0.31365(12) 0.0171(4) Uani 1 1 d . .
H71A H -0.3248 0.0739 0.3584 0.020 Uiso 1 1 calc R .
H71B H -0.3443 0.1411 0.3019 0.020 Uiso 1 1 calc R .
C72 C -0.3515(2) -0.00525(16) 0.25760(12) 0.0192(4) Uani 1 1 d . .
H72A H -0.4399 -0.0324 0.2638 0.023 Uiso 1 1 calc R .
H72B H -0.2957 -0.0549 0.2645 0.023 Uiso 1 1 calc R .
C73 C -0.3556(2) 0.01023(16) 0.18279(12) 0.0168(4) Uani 1 1 d . .
H73A H -0.4146 0.0578 0.1759 0.020 Uiso 1 1 calc R .
H73B H -0.3954 -0.0528 0.1516 0.020 Uiso 1 1 calc R .
C74 C -0.0837(2) 0.21459(15) 0.40034(10) 0.0139(4) Uani 1 1 d . .
C75 C -0.1672(2) 0.27718(18) 0.42194(13) 0.0241(5) Uani 1 1 d . .
H75 H -0.2538 0.2663 0.3986 0.029 Uiso 1 1 calc R .
C76 C -0.1264(3) 0.35525(19) 0.47695(14) 0.0303(6) Uani 1 1 d . .
H76 H -0.1849 0.3976 0.4910 0.036 Uiso 1 1 calc R .
C77 C -0.0015(3) 0.37193(18) 0.51148(12) 0.0264(5) Uani 1 1 d . .
H77 H 0.0266 0.4255 0.5494 0.032 Uiso 1 1 calc R .
C78 C 0.0822(2) 0.31036(18) 0.49056(12) 0.0234(5) Uani 1 1 d . .
H78 H 0.1686 0.3214 0.5142 0.028 Uiso 1 1 calc R .
C79 C 0.0416(2) 0.23202(17) 0.43511(12) 0.0193(4) Uani 1 1 d . .
H79 H 0.1006 0.1901 0.4210 0.023 Uiso 1 1 calc R .
C80 C -0.0705(2) 0.01487(15) 0.34707(12) 0.0183(4) Uani 1 1 d . .
C81 C 0.0015(3) -0.0373(2) 0.30548(15) 0.0325(6) Uani 1 1 d . .
H81 H 0.0296 -0.0137 0.2670 0.039 Uiso 1 1 calc R .
C82 C 0.0325(4) -0.1256(2) 0.32081(19) 0.0497(9) Uani 1 1 d . .
H82 H 0.0796 -0.1630 0.2915 0.060 Uiso 1 1 calc R .
C83 C -0.0032(4) -0.1585(2) 0.3764(2) 0.0479(9) Uani 1 1 d . .
H83 H 0.0194 -0.2185 0.3859 0.057 Uiso 1 1 calc R .
C84 C -0.0718(4) -0.1061(2) 0.41936(19) 0.0454(8) Uani 1 1 d . .
H84 H -0.0952 -0.1287 0.4590 0.055 Uiso 1 1 calc R .
C85 C -0.1065(3) -0.0199(2) 0.40435(15) 0.0331(6) Uani 1 1 d . .
H85 H -0.1555 0.0159 0.4335 0.040 Uiso 1 1 calc R .
C86 C -0.1312(2) -0.05376(14) 0.12760(11) 0.0142(4) Uani 1 1 d . .
C87 C -0.1656(2) -0.14442(16) 0.14405(13) 0.0219(5) Uani 1 1 d . .
H87 H -0.2357 -0.1550 0.1689 0.026 Uiso 1 1 calc R .
C88 C -0.0982(3) -0.22002(17) 0.12444(13) 0.0242(5) Uani 1 1 d . .
H88 H -0.1212 -0.2817 0.1367 0.029 Uiso 1 1 calc R .
C89 C 0.0014(2) -0.20627(17) 0.08741(12) 0.0220(5) Uani 1 1 d . .
H89 H 0.0471 -0.2583 0.0740 0.026 Uiso 1 1 calc R .
C90 C 0.0353(2) -0.11644(17) 0.06959(13) 0.0222(5) Uani 1 1 d . .
H90 H 0.1033 -0.1071 0.0432 0.027 Uiso 1 1 calc R .
C91 C -0.0296(2) -0.04050(16) 0.09004(12) 0.0198(4) Uani 1 1 d . .
H91 H -0.0049 0.0214 0.0785 0.024 Uiso 1 1 calc R .
C92 C -0.2657(2) 0.08069(15) 0.07138(11) 0.0140(4) Uani 1 1 d . .
C93 C -0.3148(2) 0.00687(15) 0.01351(12) 0.0178(4) Uani 1 1 d . .
H93 H -0.3144 -0.0597 0.0166 0.021 Uiso 1 1 calc R .
C94 C -0.3641(2) 0.02978(16) -0.04819(12) 0.0198(4) Uani 1 1 d . .
H94 H -0.3974 -0.0211 -0.0873 0.024 Uiso 1 1 calc R .
C95 C -0.3651(2) 0.12673(16) -0.05344(12) 0.0191(4) Uani 1 1 d . .
H95 H -0.3988 0.1423 -0.0961 0.023 Uiso 1 1 calc R .
C96 C -0.3172(2) 0.20065(15) 0.00345(12) 0.0175(4) Uani 1 1 d . .
H96 H -0.3178 0.2671 0.0000 0.021 Uiso 1 1 calc R .
C97 C -0.2680(2) 0.17759(15) 0.06591(11) 0.0156(4) Uani 1 1 d . .
H97 H -0.2358 0.2286 0.1051 0.019 Uiso 1 1 calc R .
Cl1 Cl 0.4789(3) 0.1368(2) 0.45655(15) 0.0816(7) Uani 0.50 1 d P 1
Cl2 Cl 0.2945(3) -0.0629(2) 0.44803(17) 0.1000(11) Uani 0.50 1 d P 1
C1S C 0.5316(8) 0.0461(6) 0.4954(6) 0.0696(10) Uiso 0.50 1 d PG 1
C2S C 0.4465(6) -0.0394(6) 0.4937(6) 0.0696(10) Uiso 0.50 1 d PG 1
C3S C 0.4884(6) -0.1128(5) 0.5250(4) 0.0696(10) Uiso 0.50 1 d PG 1
H3S H 0.4303 -0.1713 0.5238 0.084 Uiso 0.50 1 calc PR 1
C4S C 0.6155(6) -0.1006(4) 0.5581(3) 0.0696(10) Uiso 0.50 1 d PG 1
H4S H 0.6441 -0.1508 0.5795 0.084 Uiso 0.50 1 calc PR 1
C5S C 0.7006(5) -0.0151(5) 0.5598(3) 0.0696(10) Uiso 0.50 1 d PG 1
H5S H 0.7874 -0.0068 0.5824 0.084 Uiso 0.50 1 calc PR 1
C6S C 0.6587(7) 0.0583(4) 0.5285(4) 0.0696(10) Uiso 0.50 1 d PG 1
H6S H 0.7169 0.1167 0.5297 0.084 Uiso 0.50 1 calc PR 1
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
C6 C1 C5 119.3(2) . .
C6 C1 C2 119.8(2) . .
C5 C1 C2 108.6(2) . .
C9 C2 C3 119.5(2) . .
C9 C2 C1 120.1(2) . .
C3 C2 C1 107.7(2) . .
C12 C3 C2 119.6(2) . .
C12 C3 C4 119.6(2) . .
C2 C3 C4 108.2(2) . .
C15 C4 C5 119.5(2) . .
C15 C4 C3 120.0(2) . .
C5 C4 C3 108.2(2) . .
C18 C5 C1 120.4(2) . .
C18 C5 C4 119.7(2) . .
C1 C5 C4 107.3(2) . .
C1 C6 C20 119.9(2) . .
C1 C6 C7 119.6(2) . .
C20 C6 C7 107.5(2) . .
C8 C7 C21 119.5(2) . .
C8 C7 C6 120.6(2) . .
C21 C7 C6 108.2(2) . .
C7 C8 C9 120.2(2) . .
C7 C8 C24 120.2(2) . .
C9 C8 C24 108.2(2) . .
C2 C9 C8 119.8(2) . .
C2 C9 C10 120.8(2) . .
C8 C9 C10 107.1(2) . .
C11 C10 C25 119.4(2) . .
C11 C10 C9 119.8(2) . .
C25 C10 C9 108.8(2) . .
C10 C11 C28 120.2(2) . .
C10 C11 C12 119.8(2) . .
C28 C11 C12 108.5(2) . .
C3 C12 C13 119.9(2) . .
C3 C12 C11 120.5(2) . .
C13 C12 C11 107.1(2) . .
C14 C13 C12 120.6(2) . .
C14 C13 C29 119.9(2) . .
C12 C13 C29 108.4(2) . .
C13 C14 C32 120.2(2) . .
C13 C14 C15 120.0(2) . .
C32 C14 C15 108.4(2) . .
C4 C15 C16 120.4(2) . .
C4 C15 C14 120.0(2) . .
C16 C15 C14 107.2(2) . .
C17 C16 C15 120.3(2) . .
C17 C16 C33 119.9(2) . .
C15 C16 C33 108.1(2) . .
C16 C17 C36 119.8(2) . .
C16 C17 C18 119.8(2) . .
C36 C17 C18 108.3(2) . .
C5 C18 C19 119.9(2) . .
C5 C18 C17 120.3(2) . .
C19 C18 C17 107.4(2) . .
C20 C19 C18 120.1(2) . .
C20 C19 C37 119.6(2) . .
C18 C19 C37 108.3(2) . .
C19 C20 C40 120.4(2) . .
C19 C20 C6 120.4(2) . .
C40 C20 C6 107.9(2) . .
C22 C21 C40 121.8(2) . .
C22 C21 C7 121.1(2) . .
C40 C21 C7 107.7(2) . .
C41 C22 C21 115.5(2) . .
C41 C22 C23 118.7(2) . .
C21 C22 C23 119.3(2) . .
C24 C23 C44 116.1(2) . .
C24 C23 C22 118.2(2) . .
C44 C23 C22 119.1(2) . .
C23 C24 C25 121.1(2) . .
C23 C24 C8 121.4(2) . .
C25 C24 C8 108.2(2) . .
C26 C25 C24 121.4(2) . .
C26 C25 C10 121.6(2) . .
C24 C25 C10 107.7(2) . .
C45 C26 C25 116.1(2) . .
C45 C26 C27 118.5(2) . .
C25 C26 C27 118.6(2) . .
C48 C27 C28 116.3(2) . .
C48 C27 C26 118.9(2) . .
C28 C27 C26 118.4(2) . .
C27 C28 C29 120.8(2) . .
C27 C28 C11 121.5(2) . .
C29 C28 C11 108.2(2) . .
C30 C29 C28 121.6(2) . .
C30 C29 C13 121.2(2) . .
C28 C29 C13 107.8(2) . .
C29 C30 C49 116.0(2) . .
C29 C30 C31 118.6(2) . .
C49 C30 C31 118.8(2) . .
C52 C31 C32 116.3(2) . .
C52 C31 C30 118.4(2) . .
C32 C31 C30 118.7(2) . .
C31 C32 C33 121.4(2) . .
C31 C32 C14 121.1(2) . .
C33 C32 C14 107.9(2) . .
C34 C33 C32 121.4(2) . .
C34 C33 C16 121.3(2) . .
C32 C33 C16 108.4(2) . .
C33 C34 C53 115.8(2) . .
C33 C34 C35 118.2(2) . .
C53 C34 C35 118.7(2) . .
C56 C35 C36 116.2(2) . .
C56 C35 C34 117.8(2) . .
C36 C35 C34 119.1(2) . .
C35 C36 C37 121.3(2) . .
C35 C36 C17 121.3(2) . .
C37 C36 C17 107.9(2) . .
C38 C37 C36 121.03(19) . .
C38 C37 C19 121.3(2) . .
C36 C37 C19 108.1(2) . .
C37 C38 C57 116.3(2) . .
C37 C38 C39 118.7(2) . .
C57 C38 C39 118.25(19) . .
C60 C39 C40 116.3(2) . .
C60 C39 C38 117.99(19) . .
C40 C39 C38 118.9(2) . .
C39 C40 C21 121.0(2) . .
C39 C40 C20 120.9(2) . .
C21 C40 C20 108.7(2) . .
C22 C41 C60 121.6(2) . .
C22 C41 C42 121.0(2) . .
C60 C41 C42 108.55(19) . .
C43 C42 C61 120.8(2) . .
C43 C42 C41 120.2(2) . .
C61 C42 C41 108.0(2) . .
C42 C43 C62 119.5(2) . .
C42 C43 C44 119.7(2) . .
C62 C43 C44 108.5(2) . .
C23 C44 C45 121.6(2) . .
C23 C44 C43 121.1(2) . .
C45 C44 C43 108.0(2) . .
C26 C45 C44 121.1(2) . .
C26 C45 C46 121.2(2) . .
C44 C45 C46 108.1(2) . .
C47 C46 C62 120.2(2) . .
C47 C46 C45 120.0(2) . .
C62 C46 C45 108.0(2) . .
C46 C47 C48 119.6(2) . .
C46 C47 C63 120.4(2) . .
C48 C47 C63 107.9(2) . .
C27 C48 C49 121.6(2) . .
C27 C48 C47 121.5(2) . .
C49 C48 C47 107.7(2) . .
C30 C49 C48 121.0(2) . .
C30 C49 C50 121.5(2) . .
C48 C49 C50 108.5(2) . .
C51 C50 C63 119.8(2) . .
C51 C50 C49 119.6(2) . .
C63 C50 C49 108.1(2) . .
C50 C51 C64 121.1(2) . .
C50 C51 C52 120.0(2) . .
C64 C51 C52 108.4(2) . .
C31 C52 C53 121.2(2) . .
C31 C52 C51 121.5(2) . .
C53 C52 C51 108.4(2) . .
C34 C53 C52 121.6(2) . .
C34 C53 C54 121.7(2) . .
C52 C53 C54 107.9(2) . .
C55 C54 C53 119.2(2) . .
C55 C54 C64 120.3(2) . .
C53 C54 C64 108.11(19) . .
C54 C55 C56 119.7(2) . .
C54 C55 C65 121.8(2) . .
C56 C55 C65 109.81(18) . .
C35 C56 C57 121.24(19) . .
C35 C56 C55 122.5(2) . .
C57 C56 C55 107.89(19) . .
C38 C57 C56 121.52(19) . .
C38 C57 C58 122.3(2) . .
C56 C57 C58 108.00(18) . .
C59 C58 C57 119.26(19) . .
C59 C58 C65 122.33(19) . .
C57 C58 C65 109.68(19) . .
C58 C59 C60 119.9(2) . .
C58 C59 C61 119.94(19) . .
C60 C59 C61 107.92(19) . .
C39 C60 C41 121.4(2) . .
C39 C60 C59 121.8(2) . .
C41 C60 C59 108.13(19) . .
C66 C61 C42 120.0(2) . .
C66 C61 C59 120.09(19) . .
C42 C61 C59 107.35(18) . .
C67 C62 C43 119.7(2) . .
C67 C62 C46 119.5(2) . .
C43 C62 C46 107.28(19) . .
C68 C63 C50 119.4(2) . .
C68 C63 C47 119.6(2) . .
C50 C63 C47 107.78(19) . .
C69 C64 C51 119.6(2) . .
C69 C64 C54 120.2(2) . .
C51 C64 C54 107.2(2) . .
C55 C65 C58 103.79(17) . .
C55 C65 C70 118.23(18) . .
C58 C65 C70 118.08(18) . .
C55 C65 Ni1 123.97(15) . .
C58 C65 Ni1 122.30(15) . .
C70 C65 Ni1 67.78(11) . .
C61 C66 C67 119.31(19) . .
C61 C66 C70 122.39(19) . .
C67 C66 C70 110.09(19) . .
C62 C67 C68 120.4(2) . .
C62 C67 C66 120.6(2) . .
C68 C67 C66 107.61(19) . .
C63 C68 C67 119.9(2) . .
C63 C68 C69 120.9(2) . .
C67 C68 C69 108.01(19) . .
C64 C69 C68 119.3(2) . .
C64 C69 C70 122.02(19) . .
C68 C69 C70 109.78(19) . .
C69 C70 C66 103.45(17) . .
C69 C70 C65 116.71(18) . .
C66 C70 C65 116.40(17) . .
C69 C70 Ni1 125.39(15) . .
C66 C70 Ni1 124.09(15) . .
C65 C70 Ni1 66.88(11) . .
C65 Ni1 C70 45.34(9) . .
C65 Ni1 P2 155.25(7) . .
C70 Ni1 P2 110.00(6) . .
C65 Ni1 P1 105.61(7) . .
C70 Ni1 P1 150.93(6) . .
P2 Ni1 P1 99.07(2) . .
C80 P1 C74 103.83(10) . .
C80 P1 C71 101.94(11) . .
C74 P1 C71 104.68(10) . .
C80 P1 Ni1 115.55(8) . .
C74 P1 Ni1 116.75(7) . .
C71 P1 Ni1 112.44(8) . .
C86 P2 C92 101.72(10) . .
C86 P2 C73 107.08(10) . .
C92 P2 C73 100.49(10) . .
C86 P2 Ni1 109.43(7) . .
C92 P2 Ni1 120.93(7) . .
C73 P2 Ni1 115.60(7) . .
C72 C71 P1 111.29(15) . .
C72 C71 H71A 109.4 . .
P1 C71 H71A 109.4 . .
C72 C71 H71B 109.4 . .
P1 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C71 C72 C73 115.39(18) . .
C71 C72 H72A 108.4 . .
C73 C72 H72A 108.4 . .
C71 C72 H72B 108.4 . .
C73 C72 H72B 108.4 . .
H72A C72 H72B 107.5 . .
C72 C73 P2 118.60(15) . .
C72 C73 H73A 107.7 . .
P2 C73 H73A 107.7 . .
C72 C73 H73B 107.7 . .
P2 C73 H73B 107.7 . .
H73A C73 H73B 107.1 . .
C79 C74 C75 118.4(2) . .
C79 C74 P1 119.14(16) . .
C75 C74 P1 122.05(17) . .
C76 C75 C74 120.9(2) . .
C76 C75 H75 119.5 . .
C74 C75 H75 119.5 . .
C77 C76 C75 120.4(2) . .
C77 C76 H76 119.8 . .
C75 C76 H76 119.8 . .
C78 C77 C76 119.2(2) . .
C78 C77 H77 120.4 . .
C76 C77 H77 120.4 . .
C77 C78 C79 120.6(2) . .
C77 C78 H78 119.7 . .
C79 C78 H78 119.7 . .
C74 C79 C78 120.6(2) . .
C74 C79 H79 119.7 . .
C78 C79 H79 119.7 . .
C81 C80 C85 119.1(2) . .
C81 C80 P1 119.35(19) . .
C85 C80 P1 121.29(18) . .
C80 C81 C82 118.9(3) . .
C80 C81 H81 120.5 . .
C82 C81 H81 120.5 . .
C83 C82 C81 121.3(3) . .
C83 C82 H82 119.4 . .
C81 C82 H82 119.4 . .
C82 C83 C84 120.4(3) . .
C82 C83 H83 119.8 . .
C84 C83 H83 119.8 . .
C83 C84 C85 119.4(3) . .
C83 C84 H84 120.3 . .
C85 C84 H84 120.3 . .
C84 C85 C80 120.7(3) . .
C84 C85 H85 119.6 . .
C80 C85 H85 119.6 . .
C87 C86 C91 118.9(2) . .
C87 C86 P2 124.89(17) . .
C91 C86 P2 116.19(16) . .
C86 C87 C88 120.3(2) . .
C86 C87 H87 119.9 . .
C88 C87 H87 119.9 . .
C89 C88 C87 120.4(2) . .
C89 C88 H88 119.8 . .
C87 C88 H88 119.8 . .
C88 C89 C90 119.9(2) . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 120.0(2) . .
C91 C90 H90 120.0 . .
C89 C90 H90 120.0 . .
C90 C91 C86 120.6(2) . .
C90 C91 H91 119.7 . .
C86 C91 H91 119.7 . .
C97 C92 C93 118.8(2) . .
C97 C92 P2 119.36(16) . .
C93 C92 P2 121.77(16) . .
C94 C93 C92 120.5(2) . .
C94 C93 H93 119.7 . .
C92 C93 H93 119.7 . .
C93 C94 C95 120.3(2) . .
C93 C94 H94 119.8 . .
C95 C94 H94 119.8 . .
C96 C95 C94 119.8(2) . .
C96 C95 H95 120.1 . .
C94 C95 H95 120.1 . .
C95 C96 C97 119.9(2) . .
C95 C96 H96 120.0 . .
C97 C96 H96 120.0 . .
C92 C97 C96 120.54(19) . .
C92 C97 H97 119.7 . .
C96 C97 H97 119.7 . .
C3S Cl1 C4S 110.0(14) 2_656 2_656
C3S Cl1 C1S 16.1(14) 2_656 .
C4S Cl1 C1S 94.7(4) 2_656 .
C3S Cl1 C2S 11.2(9) 2_656 2_656
C4S Cl1 C2S 99.3(6) 2_656 2_656
C1S Cl1 C2S 4.9(5) . 2_656
C6S Cl2 C5S 101.0(16) 2_656 2_656
C6S Cl2 C2S 17.2(18) 2_656 .
C5S Cl2 C2S 92.6(3) 2_656 .
C6S Cl2 C1S 13.8(12) 2_656 2_656
C5S Cl2 C1S 97.3(6) 2_656 2_656
C2S Cl2 C1S 5.0(5) . 2_656
C2S C1S C3S 140(4) 2_656 2_656
C2S C1S C2S 90(2) 2_656 .
C3S C1S C2S 128.5(12) 2_656 .
C2S C1S C6S 31(3) 2_656 .
C3S C1S C6S 111.5(12) 2_656 .
C2S C1S C6S 120.0 . .
C2S C1S C1S 77(2) 2_656 2_656
C3S C1S C1S 141.5(14) 2_656 2_656
C2S C1S C1S 13.4(4) . 2_656
C6S C1S C1S 106.7(4) . 2_656
C2S C1S Cl1 149(3) 2_656 .
C3S C1S Cl1 9.1(8) 2_656 .
C2S C1S Cl1 119.7(4) . .
C6S C1S Cl1 120.3(4) . .
C1S C1S Cl1 133.0(7) 2_656 .
C2S C1S Cl2 27(2) 2_656 2_656
C3S C1S Cl2 113.8(11) 2_656 2_656
C2S C1S Cl2 117.1(2) . 2_656
C6S C1S Cl2 6.1(3) . 2_656
C1S C1S Cl2 103.7(5) 2_656 2_656
Cl1 C1S Cl2 122.9(4) . 2_656
C1S C2S C6S 141(4) 2_656 2_656
C1S C2S C3S 32(3) 2_656 .
C6S C2S C3S 111.7(12) 2_656 .
C1S C2S C1S 90(3) 2_656 .
C6S C2S C1S 128.3(12) 2_656 .
C3S C2S C1S 120.0 . .
C1S C2S C2S 76(3) 2_656 2_656
C6S C2S C2S 141.3(13) 2_656 2_656
C3S C2S C2S 106.8(4) . 2_656
C1S C2S C2S 13.4(4) . 2_656
C1S C2S Cl2 148(3) 2_656 .
C6S C2S Cl2 9.5(10) 2_656 .
C3S C2S Cl2 117.7(5) . .
C1S C2S Cl2 122.1(5) . .
C2S C2S Cl2 135.5(6) 2_656 .
C1S C2S Cl1 26(3) 2_656 2_656
C6S C2S Cl1 116.6(11) 2_656 2_656
C3S C2S Cl1 5.1(2) . 2_656
C1S C2S Cl1 115.03(19) . 2_656
C2S C2S Cl1 101.7(4) 2_656 2_656
Cl2 C2S Cl1 122.7(5) . 2_656
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(4) .
C1 C5 1.447(4) .
C1 C2 1.449(4) .
C2 C9 1.385(4) .
C2 C3 1.437(4) .
C3 C12 1.393(4) .
C3 C4 1.450(4) .
C4 C15 1.385(4) .
C4 C5 1.448(4) .
C5 C18 1.384(3) .
C6 C20 1.442(4) .
C6 C7 1.443(4) .
C7 C8 1.376(4) .
C7 C21 1.437(3) .
C8 C9 1.431(4) .
C8 C24 1.447(3) .
C9 C10 1.443(4) .
C10 C11 1.373(4) .
C10 C25 1.433(3) .
C11 C28 1.439(3) .
C11 C12 1.444(4) .
C12 C13 1.437(4) .
C13 C14 1.377(4) .
C13 C29 1.450(3) .
C14 C32 1.437(3) .
C14 C15 1.447(4) .
C15 C16 1.436(3) .
C16 C17 1.373(4) .
C16 C33 1.443(3) .
C17 C36 1.431(3) .
C17 C18 1.443(3) .
C18 C19 1.427(3) .
C19 C20 1.377(4) .
C19 C37 1.438(3) .
C20 C40 1.431(3) .
C21 C22 1.417(3) .
C21 C40 1.431(4) .
C22 C41 1.409(3) .
C22 C23 1.458(3) .
C23 C24 1.402(3) .
C23 C44 1.414(3) .
C24 C25 1.423(4) .
C25 C26 1.414(3) .
C26 C45 1.405(3) .
C26 C27 1.456(3) .
C27 C48 1.399(3) .
C27 C28 1.406(3) .
C28 C29 1.424(3) .
C29 C30 1.403(3) .
C30 C49 1.406(3) .
C30 C31 1.473(3) .
C31 C52 1.405(3) .
C31 C32 1.414(3) .
C32 C33 1.424(4) .
C33 C34 1.411(3) .
C34 C53 1.417(3) .
C34 C35 1.450(3) .
C35 C56 1.402(3) .
C35 C36 1.413(3) .
C36 C37 1.427(3) .
C37 C38 1.405(3) .
C38 C57 1.407(3) .
C38 C39 1.456(3) .
C39 C60 1.410(3) .
C39 C40 1.410(3) .
C41 C60 1.431(3) .
C41 C42 1.443(3) .
C42 C43 1.384(3) .
C42 C61 1.437(3) .
C43 C62 1.431(3) .
C43 C44 1.437(3) .
C44 C45 1.417(3) .
C45 C46 1.443(3) .
C46 C47 1.375(3) .
C46 C62 1.438(3) .
C47 C48 1.438(3) .
C47 C63 1.445(3) .
C48 C49 1.422(3) .
C49 C50 1.437(3) .
C50 C51 1.389(3) .
C50 C63 1.420(3) .
C51 C64 1.427(3) .
C51 C52 1.439(3) .
C52 C53 1.427(3) .
C53 C54 1.434(3) .
C54 C55 1.373(3) .
C54 C64 1.456(3) .
C55 C56 1.433(3) .
C55 C65 1.461(3) .
C56 C57 1.423(3) .
C57 C58 1.430(3) .
C58 C59 1.369(3) .
C58 C65 1.468(3) .
C59 C60 1.435(3) .
C59 C61 1.463(3) .
C61 C66 1.380(3) .
C62 C67 1.394(3) .
C63 C68 1.389(3) .
C64 C69 1.381(3) .
C65 C70 1.491(3) .
C65 Ni1 1.927(2) .
C66 C67 1.438(3) .
C66 C70 1.475(3) .
C67 C68 1.430(3) .
C68 C69 1.443(3) .
C69 C70 1.470(3) .
C70 Ni1 1.940(2) .
Ni1 P2 2.1436(6) .
Ni1 P1 2.1519(6) .
P1 C80 1.808(2) .
P1 C74 1.813(2) .
P1 C71 1.816(2) .
P2 C86 1.810(2) .
P2 C92 1.820(2) .
P2 C73 1.824(2) .
C71 C72 1.527(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.537(3) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C79 1.380(3) .
C74 C75 1.385(3) .
C75 C76 1.382(3) .
C75 H75 0.9500 .
C76 C77 1.375(4) .
C76 H76 0.9500 .
C77 C78 1.372(4) .
C77 H77 0.9500 .
C78 C79 1.389(3) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 C81 1.379(3) .
C80 C85 1.392(3) .
C81 C82 1.401(4) .
C81 H81 0.9500 .
C82 C83 1.349(5) .
C82 H82 0.9500 .
C83 C84 1.372(5) .
C83 H83 0.9500 .
C84 C85 1.384(4) .
C84 H84 0.9500 .
C85 H85 0.9500 .
C86 C87 1.383(3) .
C86 C91 1.394(3) .
C87 C88 1.387(3) .
C87 H87 0.9500 .
C88 C89 1.371(4) .
C88 H88 0.9500 .
C89 C90 1.383(3) .
C89 H89 0.9500 .
C90 C91 1.377(3) .
C90 H90 0.9500 .
C91 H91 0.9500 .
C92 C97 1.389(3) .
C92 C93 1.395(3) .
C93 C94 1.379(3) .
C93 H93 0.9500 .
C94 C95 1.387(3) .
C94 H94 0.9500 .
C95 C96 1.381(3) .
C95 H95 0.9500 .
C96 C97 1.394(3) .
C96 H96 0.9500 .
C97 H97 0.9500 .
Cl1 C3S 0.641(7) 2_656
Cl1 C4S 1.034(14) 2_656
Cl1 C1S 1.723(6) .
Cl1 C2S 2.013(6) 2_656
Cl2 C6S 0.623(8) 2_656
Cl2 C5S 1.129(15) 2_656
Cl2 C2S 1.698(6) .
Cl2 C1S 1.987(7) 2_656
C1S C2S 0.331(11) 2_656
C1S C3S 1.121(10) 2_656
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C1S 1.426(14) 2_656
C1S Cl2 1.987(7) 2_656
C2S C1S 0.331(10) 2_656
C2S C6S 1.118(10) 2_656
C2S C3S 1.3900 .
C2S C2S 1.431(14) 2_656
C2S Cl1 2.013(7) 2_656
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
