#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:53:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178539 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/45/4064544.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_4064544
loop_
_publ_author_name
'Tauchert, Michael E.'
'Warth, Daniel C. M.'
'Braun, Sebastian M.'
'Gruber, Irene'
'Ziesak, Alexandra'
'Rominger, Frank'
'Hofmann, Peter'
_publ_section_title
;
 Highly Efficient Nickel-Catalyzed 2-Methyl-3-butenenitrile Isomerization:
 Applications and Mechanistic Studies Employing the TTP Ligand Family
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2790
_journal_paper_doi               10.1021/om200164f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C52 H47 Cl2 N Ni P2 Zn'
_chemical_formula_weight         942.83
_chemical_name_common
'[(Rucaphos)Ni(C4H7)CN]2·ZnCl2, 24 in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.503(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.9521(1)
_cell_length_b                   13.3196(2)
_cell_length_c                   21.2920(1)
_cell_measurement_temperature    200(2)
_cell_volume                     9124.56(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45408
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+11.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                6503
_reflns_number_total             10450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200164f_si_002.cif
_cod_data_source_block           mta5
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9124.55(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4064544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.176295(13) 0.98481(3) 0.11606(2) 0.03122(12) Uani 1 1 d . . .
Zn1 Zn 0.205630(13) 0.79848(3) -0.05305(2) 0.04072(13) Uani 1 1 d . . .
P1 P 0.10422(3) 1.00299(7) 0.07655(4) 0.0328(2) Uani 1 1 d . A .
P2 P 0.20505(3) 1.11695(7) 0.08794(5) 0.0325(2) Uani 1 1 d . A .
Cl1 Cl 0.22563(3) 0.64375(7) 0.00682(5) 0.0450(2) Uani 1 1 d . . .
Cl2 Cl 0.17694(4) 0.78207(8) -0.16718(5) 0.0601(3) Uani 1 1 d . . .
C1 C 0.07676(10) 0.9879(3) -0.01961(16) 0.0361(8) Uani 1 1 d . . .
C2 C 0.05034(11) 0.9074(3) -0.05204(19) 0.0475(10) Uani 1 1 d . A .
H2 H 0.0424 0.8637 -0.0248 0.057 Uiso 1 1 calc R . .
C3 C 0.03533(12) 0.8899(3) -0.1238(2) 0.0583(11) Uani 1 1 d . . .
H3 H 0.0168 0.8358 -0.1453 0.070 Uiso 1 1 calc R A .
C4 C 0.04736(12) 0.9509(4) -0.1637(2) 0.0578(12) Uani 1 1 d . A .
H4 H 0.0383 0.9370 -0.2121 0.069 Uiso 1 1 calc R . .
C5 C 0.16597(12) 1.0731(3) -0.14820(19) 0.0476(10) Uani 1 1 d . A .
H5 H 0.1571 1.0574 -0.1963 0.057 Uiso 1 1 calc R . .
C6 C 0.20751(12) 1.0685(3) -0.1015(2) 0.0476(10) Uani 1 1 d . . .
H6 H 0.2273 1.0508 -0.1178 0.057 Uiso 1 1 calc R . .
C7 C 0.22068(11) 1.0893(3) -0.03129(18) 0.0375(8) Uani 1 1 d . A .
H7 H 0.2495 1.0863 0.0002 0.045 Uiso 1 1 calc R . .
C8 C 0.19205(10) 1.1149(2) -0.00588(17) 0.0346(8) Uani 1 1 d . . .
C9 C 0.11429(10) 1.1438(3) -0.03718(18) 0.0370(8) Uani 1 1 d . . .
H9 H 0.1239 1.1571 0.0140 0.044 Uiso 1 1 calc R A .
C10 C 0.09064(12) 1.1038(3) -0.16813(19) 0.0529(11) Uani 1 1 d . A .
H10 H 0.0822 1.0851 -0.2182 0.063 Uiso 1 1 calc R . .
C11 C 0.07604(13) 1.2109(3) -0.1615(2) 0.0590(12) Uani 1 1 d . . .
H11A H 0.0883 1.2604 -0.1815 0.071 Uiso 1 1 calc R A .
H11B H 0.0454 1.2154 -0.1879 0.071 Uiso 1 1 calc R . .
C12 C 0.08985(12) 1.2343(3) -0.0831(2) 0.0503(10) Uani 1 1 d . A .
H12A H 0.0651 1.2481 -0.0754 0.060 Uiso 1 1 calc R . .
H12B H 0.1077 1.2949 -0.0694 0.060 Uiso 1 1 calc R . .
C17 C 0.08673(10) 1.0521(3) -0.06150(17) 0.0377(8) Uani 1 1 d . A .
C18 C 0.07262(11) 1.0323(3) -0.13313(18) 0.0470(10) Uani 1 1 d . . .
C19 C 0.15031(11) 1.1221(3) -0.05387(17) 0.0371(8) Uani 1 1 d . A .
C20 C 0.13739(11) 1.1005(3) -0.12452(18) 0.0446(9) Uani 1 1 d . . .
C21 C 0.08164(10) 1.1175(3) 0.09267(18) 0.0374(8) Uani 1 1 d . . .
C22 C 0.09822(13) 1.1563(3) 0.1603(2) 0.0631(12) Uani 1 1 d . A .
H22 H 0.1213 1.1241 0.1969 0.076 Uiso 1 1 calc R . .
C23 C 0.08142(15) 1.2417(4) 0.1748(3) 0.0816(16) Uani 1 1 d . . .
H23 H 0.0930 1.2675 0.2213 0.098 Uiso 1 1 calc R A .
C24 C 0.04811(14) 1.2893(4) 0.1224(3) 0.0708(14) Uani 1 1 d . A .
H24 H 0.0369 1.3480 0.1328 0.085 Uiso 1 1 calc R . .
C25 C 0.03111(12) 1.2525(3) 0.0555(2) 0.0556(11) Uani 1 1 d . . .
H25 H 0.0082 1.2856 0.0191 0.067 Uiso 1 1 calc R A .
C26 C 0.04768(11) 1.1657(3) 0.0410(2) 0.0441(9) Uani 1 1 d . A .
H26 H 0.0354 1.1392 -0.0053 0.053 Uiso 1 1 calc R . .
C31 C 0.07961(11) 0.9056(3) 0.10665(17) 0.0400(9) Uani 1 1 d . . .
C32 C 0.09181(13) 0.8071(3) 0.1085(2) 0.0561(11) Uani 1 1 d . A .
H32 H 0.1129 0.7914 0.0948 0.067 Uiso 1 1 calc R . .
C33 C 0.07391(16) 0.7305(4) 0.1298(2) 0.0719(14) Uani 1 1 d . . .
H33 H 0.0827 0.6629 0.1311 0.086 Uiso 1 1 calc R A .
C34 C 0.04281(16) 0.7548(5) 0.1495(2) 0.0746(16) Uani 1 1 d . A .
H34 H 0.0304 0.7033 0.1646 0.090 Uiso 1 1 calc R . .
C35 C 0.03024(14) 0.8510(5) 0.1471(2) 0.0691(14) Uani 1 1 d . . .
H35 H 0.0088 0.8664 0.1600 0.083 Uiso 1 1 calc R A .
C36 C 0.04810(11) 0.9263(3) 0.12627(17) 0.0472(10) Uani 1 1 d . A .
H36 H 0.0390 0.9935 0.1251 0.057 Uiso 1 1 calc R . .
C41 C 0.19332(10) 1.2465(3) 0.10273(19) 0.0394(8) Uani 1 1 d . . .
C42 C 0.18485(12) 1.2691(3) 0.1587(2) 0.0524(10) Uani 1 1 d . A .
H42 H 0.1850 1.2171 0.1893 0.063 Uiso 1 1 calc R . .
C43 C 0.17625(14) 1.3661(3) 0.1702(3) 0.0662(13) Uani 1 1 d . . .
H43 H 0.1705 1.3807 0.2087 0.079 Uiso 1 1 calc R A .
C44 C 0.17591(14) 1.4409(3) 0.1268(3) 0.0700(14) Uani 1 1 d . A .
H44 H 0.1704 1.5078 0.1356 0.084 Uiso 1 1 calc R . .
C45 C 0.18347(14) 1.4211(3) 0.0701(3) 0.0692(13) Uani 1 1 d . . .
H45 H 0.1827 1.4739 0.0395 0.083 Uiso 1 1 calc R A .
C46 C 0.19227(12) 1.3232(3) 0.0575(2) 0.0537(11) Uani 1 1 d . A .
H46 H 0.1975 1.3090 0.0185 0.064 Uiso 1 1 calc R . .
C51 C 0.26174(10) 1.1083(3) 0.13226(17) 0.0344(8) Uani 1 1 d . . .
C52 C 0.28018(11) 1.0166(3) 0.13226(19) 0.0413(9) Uani 1 1 d . A .
H52 H 0.2632 0.9604 0.1097 0.050 Uiso 1 1 calc R . .
C53 C 0.32294(11) 1.0060(3) 0.1646(2) 0.0468(9) Uani 1 1 d . . .
H53 H 0.3352 0.9433 0.1635 0.056 Uiso 1 1 calc R A .
C54 C 0.34766(12) 1.0866(3) 0.1985(2) 0.0556(11) Uani 1 1 d . A .
H54 H 0.3770 1.0792 0.2211 0.067 Uiso 1 1 calc R . .
C55 C 0.33016(12) 1.1773(3) 0.1997(2) 0.0557(11) Uani 1 1 d . . .
H55 H 0.3475 1.2325 0.2234 0.067 Uiso 1 1 calc R A .
C56 C 0.28698(11) 1.1896(3) 0.16617(19) 0.0449(9) Uani 1 1 d . A .
H56 H 0.2750 1.2531 0.1666 0.054 Uiso 1 1 calc R . .
C61 C 0.2027(6) 1.0251(10) 0.2199(10) 0.046(6) Uani 0.611(12) 1 d PD A 1
H61A H 0.2215 1.0838 0.2337 0.055 Uiso 0.611(12) 1 calc PR A 1
H61B H 0.1847 1.0214 0.2441 0.055 Uiso 0.611(12) 1 calc PR A 1
C62 C 0.2188(3) 0.9336(5) 0.2092(3) 0.044(2) Uani 0.611(12) 1 d PD A 1
H62 H 0.2487 0.9284 0.2192 0.052 Uiso 0.611(12) 1 calc PR A 1
C63 C 0.1926(3) 0.8533(5) 0.1816(3) 0.043(2) Uani 0.611(12) 1 d PD A 1
H63 H 0.1740 0.8407 0.2044 0.052 Uiso 0.611(12) 1 calc PR A 1
C64 C 0.2108(8) 0.7563(10) 0.1657(10) 0.073(7) Uani 0.611(12) 1 d PD A 1
H64A H 0.1889 0.7053 0.1461 0.110 Uiso 0.611(12) 1 calc PR A 1
H64B H 0.2334 0.7309 0.2092 0.110 Uiso 0.611(12) 1 calc PR A 1
H64C H 0.2215 0.7713 0.1317 0.110 Uiso 0.611(12) 1 calc PR A 1
C65 C 0.17453(10) 0.9102(3) 0.03993(18) 0.0344(8) Uani 1 1 d . A .
N65 N 0.17784(9) 0.8657(2) -0.00369(15) 0.0401(7) Uani 1 1 d . . .
C61B C 0.2029(11) 1.0174(13) 0.2227(14) 0.048(11) Uani 0.389(12) 1 d PD A 2
H61C H 0.2323 1.0395 0.2447 0.057 Uiso 0.389(12) 1 calc PR A 2
H61D H 0.1853 1.0535 0.2401 0.057 Uiso 0.389(12) 1 calc PR A 2
C62B C 0.1955(4) 0.9130(9) 0.2099(5) 0.038(3) Uani 0.389(12) 1 d PD A 2
H62B H 0.1752 0.8773 0.2222 0.046 Uiso 0.389(12) 1 calc PR A 2
C63B C 0.2174(4) 0.8622(9) 0.1812(5) 0.046(4) Uani 0.389(12) 1 d PD A 2
H63B H 0.2479 0.8767 0.2027 0.056 Uiso 0.389(12) 1 calc PR A 2
C64B C 0.2048(12) 0.7520(10) 0.1578(15) 0.055(8) Uani 0.389(12) 1 d PD A 2
H64D H 0.2229 0.7247 0.1386 0.082 Uiso 0.389(12) 1 calc PR A 2
H64E H 0.1759 0.7500 0.1217 0.082 Uiso 0.389(12) 1 calc PR A 2
H64F H 0.2077 0.7118 0.1983 0.082 Uiso 0.389(12) 1 calc PR A 2
C70 C 0.0477(6) 1.4950(14) -0.0196(10) 0.229(12) Uani 0.574(17) 1 d PDU B 1
H70A H 0.0222 1.4565 -0.0463 0.344 Uiso 0.574(17) 1 calc PR B 1
H70B H 0.0423 1.5467 0.0081 0.344 Uiso 0.574(17) 1 calc PR B 1
H70C H 0.0696 1.4498 0.0119 0.344 Uiso 0.574(17) 1 calc PR B 1
C71 C 0.0589(4) 1.5353(9) -0.0605(7) 0.134(6) Uani 0.574(17) 1 d PGDU B 1
C72 C 0.0465(4) 1.5069(9) -0.1298(7) 0.172(8) Uani 0.574(17) 1 d PGDU B 1
H72 H 0.0275 1.4529 -0.1494 0.206 Uiso 0.574(17) 1 calc PR B 1
C73 C 0.0618(5) 1.5574(13) -0.1704(7) 0.213(10) Uani 0.574(17) 1 d PGDU B 1
H73 H 0.0533 1.5380 -0.2178 0.256 Uiso 0.574(17) 1 calc PR B 1
C74 C 0.0896(5) 1.6364(11) -0.1417(10) 0.255(14) Uani 0.574(17) 1 d PGDU B 1
H74 H 0.1001 1.6710 -0.1695 0.306 Uiso 0.574(17) 1 calc PR B 1
C75 C 0.1020(3) 1.6649(8) -0.0724(11) 0.218(11) Uani 0.574(17) 1 d PGDU B 1
H75 H 0.1210 1.7188 -0.0528 0.261 Uiso 0.574(17) 1 calc PR B 1
C76 C 0.0867(4) 1.6143(11) -0.0318(7) 0.177(8) Uani 0.574(17) 1 d PGDU B 1
H76 H 0.0951 1.6337 0.0156 0.212 Uiso 0.574(17) 1 calc PR B 1
C70B C 0.0778(17) 1.675(2) -0.156(3) 0.72(5) Uani 0.426(17) 1 d PDU B 2
H70D H 0.0602 1.6764 -0.2067 1.077 Uiso 0.426(17) 1 calc PR B 2
H70E H 0.1066 1.6619 -0.1465 1.077 Uiso 0.426(17) 1 calc PR B 2
H70F H 0.0761 1.7401 -0.1357 1.077 Uiso 0.426(17) 1 calc PR B 2
C71B C 0.0661(11) 1.6107(14) -0.130(2) 0.45(3) Uani 0.426(17) 1 d PGDU B 2
C72B C 0.0877(6) 1.5948(17) -0.058(2) 0.40(3) Uani 0.426(17) 1 d PGDU B 2
H72B H 0.1114 1.6344 -0.0308 0.483 Uiso 0.426(17) 1 calc PR B 2
C73B C 0.0745(9) 1.521(2) -0.0266(15) 0.42(3) Uani 0.426(17) 1 d PGDU B 2
H73B H 0.0893 1.5101 0.0225 0.503 Uiso 0.426(17) 1 calc PR B 2
C74B C 0.0398(9) 1.4631(14) -0.067(2) 0.46(3) Uani 0.426(17) 1 d PGDU B 2
H74B H 0.0308 1.4126 -0.0452 0.550 Uiso 0.426(17) 1 calc PR B 2
C75B C 0.0183(8) 1.479(2) -0.139(2) 0.69(6) Uani 0.426(17) 1 d PGDU B 2
H75B H -0.0055 1.4395 -0.1663 0.832 Uiso 0.426(17) 1 calc PR B 2
C76B C 0.0314(12) 1.553(2) -0.1705(15) 0.55(3) Uani 0.426(17) 1 d PGDU B 2
H76B H 0.0167 1.5638 -0.2197 0.660 Uiso 0.426(17) 1 calc PR 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'
P P 0.1023 0.0942 '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'
Zn Zn 0.2839 1.4301 '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
C65 Ni1 C62 113.0(3) . .
C65 Ni1 C62B 117.7(3) . .
C62 Ni1 C62B 25.4(3) . .
C65 Ni1 C61 152.9(4) . .
C62 Ni1 C61 40.7(4) . .
C62B Ni1 C61 43.4(6) . .
C65 Ni1 C61B 151.1(7) . .
C62 Ni1 C61B 38.3(7) . .
C62B Ni1 C61B 40.3(6) . .
C61 Ni1 C61B 3.2(10) . .
C65 Ni1 C63 91.4(2) . .
C62 Ni1 C63 38.4(3) . .
C62B Ni1 C63 26.8(3) . .
C61 Ni1 C63 69.7(5) . .
C61B Ni1 C63 66.5(6) . .
C65 Ni1 C63B 84.7(3) . .
C62 Ni1 C63B 29.9(3) . .
C62B Ni1 C63B 37.2(3) . .
C61 Ni1 C63B 70.2(4) . .
C61B Ni1 C63B 67.5(7) . .
C63 Ni1 C63B 23.8(3) . .
C65 Ni1 P2 91.54(10) . .
C62 Ni1 P2 106.9(2) . .
C62B Ni1 P2 129.2(4) . .
C61 Ni1 P2 92.1(6) . .
C61B Ni1 P2 94.9(8) . .
C63 Ni1 P2 141.6(2) . .
C63B Ni1 P2 118.9(4) . .
C65 Ni1 P1 97.95(10) . .
C62 Ni1 P1 128.3(3) . .
C62B Ni1 P1 103.6(4) . .
C61 Ni1 P1 105.3(6) . .
C61B Ni1 P1 105.4(10) . .
C63 Ni1 P1 104.7(2) . .
C63B Ni1 P1 128.2(4) . .
P2 Ni1 P1 112.79(4) . .
N65 Zn1 Cl2 122.76(9) . .
N65 Zn1 Cl1 108.60(9) . 7_565
Cl2 Zn1 Cl1 112.67(4) . 7_565
N65 Zn1 Cl1 102.39(9) . .
Cl2 Zn1 Cl1 113.07(4) . .
Cl1 Zn1 Cl1 92.86(3) 7_565 .
C21 P1 C31 101.53(17) . .
C21 P1 C1 103.67(16) . .
C31 P1 C1 101.99(15) . .
C21 P1 Ni1 121.89(11) . .
C31 P1 Ni1 115.29(12) . .
C1 P1 Ni1 110.13(11) . .
C51 P2 C41 105.01(16) . .
C51 P2 C8 104.14(15) . .
C41 P2 C8 103.52(16) . .
C51 P2 Ni1 110.59(11) . .
C41 P2 Ni1 121.38(12) . .
C8 P2 Ni1 110.68(11) . .
Zn1 Cl1 Zn1 87.14(3) 7_565 .
C17 C1 C2 117.9(3) . .
C17 C1 P1 118.7(3) . .
C2 C1 P1 122.8(3) . .
C1 C2 C3 121.1(4) . .
C4 C3 C2 120.2(4) . .
C3 C4 C18 119.8(4) . .
C6 C5 C20 119.5(3) . .
C5 C6 C7 120.7(3) . .
C6 C7 C8 120.7(3) . .
C19 C8 C7 118.0(3) . .
C19 C8 P2 117.7(2) . .
C7 C8 P2 123.3(3) . .
C17 C9 C19 105.3(3) . .
C17 C9 C12 108.1(3) . .
C19 C9 C12 107.6(3) . .
C20 C10 C18 106.3(3) . .
C20 C10 C11 107.4(3) . .
C18 C10 C11 107.3(3) . .
C12 C11 C10 109.0(3) . .
C11 C12 C9 110.0(3) . .
C1 C17 C18 120.6(3) . .
C1 C17 C9 126.4(3) . .
C18 C17 C9 112.9(3) . .
C4 C18 C17 120.3(3) . .
C4 C18 C10 126.7(3) . .
C17 C18 C10 112.9(3) . .
C8 C19 C20 120.7(3) . .
C8 C19 C9 126.5(3) . .
C20 C19 C9 112.6(3) . .
C5 C20 C19 120.4(3) . .
C5 C20 C10 125.9(3) . .
C19 C20 C10 113.6(3) . .
C26 C21 C22 118.0(3) . .
C26 C21 P1 123.0(3) . .
C22 C21 P1 118.9(3) . .
C23 C22 C21 120.5(4) . .
C24 C23 C22 120.5(4) . .
C25 C24 C23 120.2(4) . .
C24 C25 C26 119.4(4) . .
C21 C26 C25 121.4(4) . .
C32 C31 C36 118.0(4) . .
C32 C31 P1 119.0(3) . .
C36 C31 P1 123.0(3) . .
C31 C32 C33 121.4(4) . .
C32 C33 C34 118.6(5) . .
C35 C34 C33 120.5(4) . .
C34 C35 C36 120.7(5) . .
C35 C36 C31 120.8(4) . .
C42 C41 C46 119.0(4) . .
C42 C41 P2 120.4(3) . .
C46 C41 P2 120.6(3) . .
C43 C42 C41 120.6(4) . .
C44 C43 C42 120.2(4) . .
C43 C44 C45 120.9(4) . .
C44 C45 C46 119.8(4) . .
C41 C46 C45 119.5(4) . .
C52 C51 C56 119.0(3) . .
C52 C51 P2 118.5(3) . .
C56 C51 P2 122.5(3) . .
C53 C52 C51 120.9(3) . .
C54 C53 C52 119.8(4) . .
C55 C54 C53 120.3(4) . .
C54 C55 C56 120.6(4) . .
C51 C56 C55 119.5(4) . .
C62 C61 Ni1 68.0(7) . .
C63 C62 C61 119.1(13) . .
C63 C62 Ni1 76.5(4) . .
C61 C62 Ni1 71.3(8) . .
C62 C63 C64 117.8(13) . .
C62 C63 Ni1 65.2(4) . .
C64 C63 Ni1 123.7(9) . .
N65 C65 Ni1 172.9(3) . .
C65 N65 Zn1 158.2(3) . .
C62B C61B Ni1 68.3(9) . .
C63B C62B C61B 118.2(19) . .
C63B C62B Ni1 78.7(6) . .
C61B C62B Ni1 71.4(12) . .
C62B C63B C64B 117.9(17) . .
C62B C63B Ni1 64.0(5) . .
C64B C63B Ni1 118.5(14) . .
C70 C71 C72 125.4(13) . .
C70 C71 C76 114.6(13) . .
C72 C71 C76 120.0 . .
C71 C72 C73 120.0 . .
C74 C73 C72 120.0 . .
C75 C74 C73 120.0 . .
C74 C75 C76 120.0 . .
C75 C76 C71 120.0 . .
C70B C71B C72B 118.6(18) . .
C70B C71B C76B 121.4(18) . .
C72B C71B C76B 120.0 . .
C71B C72B C73B 120.0 . .
C74B C73B C72B 120.0 . .
C75B C74B C73B 120.0 . .
C74B C75B C76B 120.0 . .
C75B C76B C71B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C65 1.878(4) .
Ni1 C62 2.008(6) .
Ni1 C62B 2.038(9) .
Ni1 C61 2.051(19) .
Ni1 C61B 2.08(2) .
Ni1 C63 2.152(6) .
Ni1 C63B 2.224(10) .
Ni1 P2 2.2533(9) .
Ni1 P1 2.3528(9) .
Zn1 N65 1.960(3) .
Zn1 Cl2 2.1863(10) .
Zn1 Cl1 2.3448(10) 7_565
Zn1 Cl1 2.3604(10) .
P1 C21 1.831(4) .
P1 C31 1.839(4) .
P1 C1 1.845(3) .
P2 C51 1.828(3) .
P2 C41 1.837(4) .
P2 C8 1.837(3) .
Cl1 Zn1 2.3448(10) 7_565
C1 C17 1.393(5) .
C1 C2 1.394(5) .
C2 C3 1.395(5) .
C3 C4 1.376(6) .
C4 C18 1.377(6) .
C5 C6 1.378(5) .
C5 C20 1.380(5) .
C6 C7 1.380(5) .
C7 C8 1.402(4) .
C8 C19 1.392(5) .
C9 C17 1.511(5) .
C9 C19 1.516(4) .
C9 C12 1.554(5) .
C10 C20 1.516(5) .
C10 C18 1.521(5) .
C10 C11 1.548(6) .
C11 C12 1.546(5) .
C17 C18 1.401(5) .
C19 C20 1.392(5) .
C21 C26 1.384(5) .
C21 C22 1.390(5) .
C22 C23 1.385(6) .
C23 C24 1.374(6) .
C24 C25 1.367(6) .
C25 C26 1.396(5) .
C31 C32 1.378(5) .
C31 C36 1.399(5) .
C32 C33 1.387(6) .
C33 C34 1.395(7) .
C34 C35 1.352(7) .
C35 C36 1.367(6) .
C41 C42 1.387(5) .
C41 C46 1.392(5) .
C42 C43 1.377(5) .
C43 C44 1.354(6) .
C44 C45 1.377(6) .
C45 C46 1.395(6) .
C51 C52 1.390(5) .
C51 C56 1.390(5) .
C52 C53 1.383(5) .
C53 C54 1.374(5) .
C54 C55 1.369(5) .
C55 C56 1.399(5) .
C61 C62 1.412(11) .
C62 C63 1.373(9) .
C63 C64 1.552(14) .
C65 N65 1.152(4) .
C61B C62B 1.418(16) .
C62B C63B 1.372(13) .
C63B C64B 1.551(16) .
C70 C71 1.234(17) .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C70B C71B 1.19(2) .
C71B C72B 1.3900 .
C71B C76B 1.3900 .
C72B C73B 1.3900 .
C73B C74B 1.3900 .
C74B C75B 1.3900 .
C75B C76B 1.3900 .
