#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:20:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075719.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_4075719
loop_
_publ_author_name
'Wilting, Jos'
'Müller, Christian'
'Hewat, Alison C.'
'Ellis, Dianne D.'
'Tooke, Duncan M.'
'Spek, Anthony L.'
'Vogt, Dieter'
_publ_section_title
;
 Nickel-Catalyzed Isomerization of 2-Methyl-3-butenenitrile†
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              13
_journal_paper_doi               10.1021/om049206p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C43 H41 Cl2 N Ni O2 P2 Zn, 0.5(C6 H6)'
_chemical_formula_sum            'C46 H44 Cl2 N Ni O2 P2 Zn'
_chemical_formula_weight         899.74
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7861(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9627(4)
_cell_length_b                   12.0804(2)
_cell_length_c                   28.9802(5)
_cell_measurement_temperature    150(2)
_cell_volume                     8366.9(2)
_computing_cell_refinement       'DENZO 1.11.0'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO 1.11.0'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'PLATON (Spek, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-97 (Beurksens, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36646
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0378
_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)+(0.0308P)²+11.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                7392
_reflns_number_total             9590
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om049206psi20041014_102147.cif
_cod_data_source_block           s2224a
_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_sg_symbol_H-M      C2/c
_cod_database_code               4075719
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
Zn1 Zn 0.074102(12) 0.69252(2) 0.042073(11) 0.02533(8) Uani 1 1 d .
Ni1 Ni 0.234725(12) 0.51856(2) 0.152474(10) 0.01591(8) Uani 1 1 d .
Cl1 Cl 0.01911(3) 0.58276(6) 0.07222(3) 0.03646(17) Uani 1 1 d .
Cl2 Cl 0.05496(3) 0.86847(5) 0.02668(3) 0.04021(18) Uani 1 1 d .
P1 P 0.31821(2) 0.60959(5) 0.18599(2) 0.01651(13) Uani 1 1 d .
P2 P 0.24842(2) 0.41399(5) 0.09463(2) 0.01612(13) Uani 1 1 d .
O1 O 0.31225(7) 0.62284(13) 0.08691(6) 0.0207(4) Uani 1 1 d .
O2 O 0.06486(9) 0.60807(17) -0.02146(7) 0.0382(5) Uani 1 1 d .
N1 N 0.15291(8) 0.66283(17) 0.07932(8) 0.0253(5) Uani 1 1 d .
C1 C 0.36450(9) 0.57919(18) 0.11102(8) 0.0190(5) Uani 1 1 d .
C2 C 0.37608(9) 0.57767(18) 0.16130(8) 0.0188(5) Uani 1 1 d .
H2 H 0.0416(14) 0.551(3) -0.0293(12) 0.054(10) Uiso 1 1 d .
C3 C 0.42970(10) 0.5447(2) 0.18792(9) 0.0267(6) Uani 1 1 d .
H3 H 0.4398 0.5461 0.2221 0.032 Uiso 1 1 calc R
C4 C 0.46835(11) 0.5099(2) 0.16484(11) 0.0346(7) Uani 1 1 d .
H4 H 0.5046 0.4871 0.1834 0.041 Uiso 1 1 calc R
C5 C 0.45462(11) 0.5081(2) 0.11525(11) 0.0336(6) Uani 1 1 d .
H5 H 0.4810 0.4820 0.0999 0.040 Uiso 1 1 calc R
C6 C 0.40260(10) 0.5442(2) 0.08775(10) 0.0270(6) Uani 1 1 d .
H6 H 0.3933 0.5448 0.0536 0.032 Uiso 1 1 calc R
C7 C 0.28469(11) 0.6382(2) 0.00106(9) 0.0257(6) Uani 1 1 d .
H7 H 0.3091 0.6997 0.0036 0.031 Uiso 1 1 calc R
C8 C 0.25042(12) 0.6051(2) -0.04375(9) 0.0290(6) Uani 1 1 d .
H8 H 0.2511 0.6442 -0.0720 0.035 Uiso 1 1 calc R
C9 C 0.21562(11) 0.5156(2) -0.04694(9) 0.0274(6) Uani 1 1 d .
H9 H 0.1919 0.4936 -0.0775 0.033 Uiso 1 1 calc R
C10 C 0.21478(10) 0.4570(2) -0.00604(8) 0.0228(5) Uani 1 1 d .
H10 H 0.1907 0.3949 -0.0090 0.027 Uiso 1 1 calc R
C11 C 0.24879(9) 0.48784(18) 0.03942(8) 0.0179(5) Uani 1 1 d .
C12 C 0.28288(10) 0.58072(19) 0.04174(8) 0.0200(5) Uani 1 1 d .
C13 C 0.23274(11) 0.3805(2) 0.19409(10) 0.0244(5) Uani 1 1 d .
H13A H 0.2644(11) 0.385(2) 0.2236(9) 0.024(7) Uiso 1 1 d .
H13B H 0.2290(11) 0.308(2) 0.1798(9) 0.026(7) Uiso 1 1 d .
C14 C 0.18553(11) 0.4491(2) 0.18795(9) 0.0241(5) Uani 1 1 d .
H14 H 0.1504(12) 0.430(2) 0.1695(9) 0.029(7) Uiso 1 1 d .
C15 C 0.19469(11) 0.5555(2) 0.20705(9) 0.0267(6) Uani 1 1 d .
H15 H 0.2252(11) 0.569(2) 0.2344(9) 0.025(7) Uiso 1 1 d .
C16 C 0.14857(12) 0.6377(2) 0.20235(11) 0.0356(7) Uani 1 1 d .
H16A H 0.1207 0.6290 0.1709 0.053 Uiso 1 1 calc R
H16B H 0.1640 0.7129 0.2052 0.053 Uiso 1 1 calc R
H16C H 0.1308 0.6252 0.2279 0.053 Uiso 1 1 calc R
C17 C 0.18719(10) 0.61500(19) 0.10729(8) 0.0200(5) Uani 1 1 d .
C18 C 0.07495(14) 0.6490(3) -0.06570(12) 0.0499(8) Uani 1 1 d .
H18A H 0.0850 0.5861 -0.0835 0.060 Uiso 1 1 calc R
H18B H 0.1069 0.7012 -0.0574 0.060 Uiso 1 1 calc R
C19 C 0.02503(15) 0.7056(3) -0.09694(12) 0.0548(9) Uani 1 1 d .
H19A H -0.0061 0.6530 -0.1066 0.082 Uiso 1 1 calc R
H19B H 0.0335 0.7343 -0.1257 0.082 Uiso 1 1 calc R
H19C H 0.0146 0.7670 -0.0792 0.082 Uiso 1 1 calc R
C20 C 0.31410(10) 0.76126(19) 0.18126(8) 0.0186(5) Uani 1 1 d .
C21 C 0.36103(10) 0.8249(2) 0.18331(9) 0.0258(6) Uani 1 1 d .
H21 H 0.3960 0.7897 0.1868 0.031 Uiso 1 1 calc R
C22 C 0.35735(11) 0.9394(2) 0.18034(10) 0.0295(6) Uani 1 1 d .
H22 H 0.3898 0.9822 0.1819 0.035 Uiso 1 1 calc R
C23 C 0.30664(11) 0.9911(2) 0.17507(9) 0.0253(6) Uani 1 1 d .
H23 H 0.3042 1.0695 0.1731 0.030 Uiso 1 1 calc R
C24 C 0.25949(11) 0.9290(2) 0.17271(9) 0.0251(5) Uani 1 1 d .
H24 H 0.2246 0.9646 0.1690 0.030 Uiso 1 1 calc R
C25 C 0.26316(10) 0.81403(19) 0.17580(9) 0.0219(5) Uani 1 1 d .
H25 H 0.2307 0.7715 0.1742 0.026 Uiso 1 1 calc R
C30 C 0.34970(9) 0.58625(19) 0.25083(8) 0.0190(5) Uani 1 1 d .
C31 C 0.36534(10) 0.4789(2) 0.26757(9) 0.0234(5) Uani 1 1 d .
H31 H 0.3616 0.4200 0.2451 0.028 Uiso 1 1 calc R
C32 C 0.38631(10) 0.4572(2) 0.31669(9) 0.0254(6) Uani 1 1 d .
H32 H 0.3970 0.3839 0.3274 0.030 Uiso 1 1 calc R
C33 C 0.39167(10) 0.5412(2) 0.34975(9) 0.0277(6) Uani 1 1 d .
H33 H 0.4058 0.5262 0.3833 0.033 Uiso 1 1 calc R
C34 C 0.37630(11) 0.6473(2) 0.33381(9) 0.0319(6) Uani 1 1 d .
H34 H 0.3798 0.7054 0.3566 0.038 Uiso 1 1 calc R
C35 C 0.35564(10) 0.6702(2) 0.28470(9) 0.0257(6) Uani 1 1 d .
H35 H 0.3455 0.7439 0.2743 0.031 Uiso 1 1 calc R
C40 C 0.31189(9) 0.32939(18) 0.10642(8) 0.0175(5) Uani 1 1 d .
C41 C 0.33923(10) 0.29562(19) 0.15342(9) 0.0217(5) Uani 1 1 d .
H41 H 0.3246 0.3162 0.1790 0.026 Uiso 1 1 calc R
C42 C 0.38744(11) 0.2324(2) 0.16296(9) 0.0270(6) Uani 1 1 d .
H42 H 0.4055 0.2096 0.1951 0.032 Uiso 1 1 calc R
C43 C 0.40958(10) 0.2021(2) 0.12634(9) 0.0247(5) Uani 1 1 d .
H43 H 0.4428 0.1589 0.1331 0.030 Uiso 1 1 calc R
C44 C 0.38299(10) 0.2352(2) 0.07978(9) 0.0266(6) Uani 1 1 d .
H44 H 0.3981 0.2149 0.0544 0.032 Uiso 1 1 calc R
C45 C 0.33433(10) 0.2981(2) 0.06969(9) 0.0232(5) Uani 1 1 d .
H45 H 0.3163 0.3198 0.0374 0.028 Uiso 1 1 calc R
C50 C 0.19128(9) 0.31460(19) 0.07309(8) 0.0182(5) Uani 1 1 d .
C51 C 0.13622(10) 0.3542(2) 0.05939(9) 0.0232(5) Uani 1 1 d .
H51 H 0.1293 0.4308 0.0624 0.028 Uiso 1 1 calc R
C52 C 0.09174(10) 0.2826(2) 0.04147(9) 0.0258(6) Uani 1 1 d .
H52 H 0.0546 0.3106 0.0318 0.031 Uiso 1 1 calc R
C53 C 0.10105(11) 0.1701(2) 0.03753(9) 0.0255(6) Uani 1 1 d .
H53 H 0.0705 0.1212 0.0250 0.031 Uiso 1 1 calc R
C54 C 0.15510(11) 0.1298(2) 0.05198(9) 0.0254(6) Uani 1 1 d .
H54 H 0.1616 0.0528 0.0498 0.030 Uiso 1 1 calc R
C55 C 0.20018(10) 0.20142(19) 0.06976(9) 0.0216(5) Uani 1 1 d .
H55 H 0.2372 0.1728 0.0797 0.026 Uiso 1 1 calc R
C60 C 0.00994(12) 0.3725(3) 0.23020(11) 0.0510(9) Uani 1 1 d .
H60 H 0.0167 0.3044 0.2164 0.061 Uiso 1 1 calc R
C61 C 0.02007(13) 0.4717(3) 0.21046(12) 0.0529(9) Uani 1 1 d .
H61 H 0.0339 0.4719 0.1832 0.063 Uiso 1 1 calc R
C62 C 0.01018(12) 0.5701(3) 0.23025(11) 0.0490(9) Uani 1 1 d .
H62 H 0.0174 0.6382 0.2168 0.059 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 0.0033 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
N1 Zn1 O2 103.55(9) . . y
N1 Zn1 Cl2 114.13(6) . . y
O2 Zn1 Cl2 109.65(6) . . y
N1 Zn1 Cl1 107.54(7) . . y
O2 Zn1 Cl1 97.55(6) . . y
Cl2 Zn1 Cl1 121.74(3) . . y
C17 Ni1 C14 104.99(10) . . y
C17 Ni1 C13 141.66(10) . . y
C14 Ni1 C13 40.50(10) . . ?
C17 Ni1 C15 92.83(10) . . y
C14 Ni1 C15 39.04(10) . . ?
C13 Ni1 C15 69.11(10) . . ?
C17 Ni1 P2 91.75(7) . . y
C14 Ni1 P2 113.81(8) . . y
C13 Ni1 P2 90.95(8) . . y
C15 Ni1 P2 152.51(8) . . y
C17 Ni1 P1 107.90(7) . . y
C14 Ni1 P1 126.70(8) . . y
C13 Ni1 P1 108.05(8) . . y
C15 Ni1 P1 98.43(7) . . y
P2 Ni1 P1 105.88(2) . . y
C2 P1 C30 102.41(11) . . ?
C2 P1 C20 102.39(11) . . ?
C30 P1 C20 103.14(10) . . ?
C2 P1 Ni1 117.01(8) . . ?
C30 P1 Ni1 115.14(8) . . ?
C20 P1 Ni1 114.80(8) . . ?
C50 P2 C40 104.15(10) . . ?
C50 P2 C11 102.78(10) . . ?
C40 P2 C11 102.24(10) . . ?
C50 P2 Ni1 111.02(8) . . ?
C40 P2 Ni1 119.58(8) . . ?
C11 P2 Ni1 115.20(7) . . ?
C17 N1 Zn1 153.3(2) . . y
N1 C17 Ni1 170.8(2) . . y
C18 O2 Zn1 127.84(18) . . y
C18 O2 H2 108(2) . . ?
Zn1 O2 H2 121(2) . . ?
O2 C18 C19 111.4(3) . . ?
O2 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 Ni1 67.20(14) . . ?
C14 C13 H13A 120.7(15) . . ?
Ni1 C13 H13A 108.4(14) . . ?
C14 C13 H13B 120.6(15) . . ?
Ni1 C13 H13B 120.1(16) . . ?
H13A C13 H13B 112(2) . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 Ni1 76.22(15) . . ?
C13 C14 Ni1 72.30(14) . . ?
C15 C14 H14 119.1(17) . . ?
C13 C14 H14 123.4(17) . . ?
Ni1 C14 H14 115.6(17) . . ?
C14 C15 C16 122.9(2) . . ?
C14 C15 Ni1 64.74(14) . . ?
C16 C15 Ni1 125.48(19) . . ?
C14 C15 H15 119.9(16) . . ?
C16 C15 H15 111.8(16) . . ?
Ni1 C15 H15 102.8(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 O1 C12 119.58(18) . . ?
C6 C1 O1 123.2(2) . . ?
C6 C1 C2 122.6(2) . . ?
O1 C1 C2 114.1(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 P1 125.70(19) . . ?
C1 C2 P1 117.06(17) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 P2 122.57(18) . . ?
C12 C11 P2 120.32(17) . . ?
C7 C12 C11 122.2(2) . . ?
C7 C12 O1 118.6(2) . . ?
C11 C12 O1 119.0(2) . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 P1 121.37(18) . . ?
C25 C20 P1 119.68(18) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.4(2) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C35 C30 C31 118.0(2) . . ?
C35 C30 P1 122.51(18) . . ?
C31 C30 P1 119.37(18) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.4(2) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 120.6(2) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C45 C40 C41 118.4(2) . . ?
C45 C40 P2 121.78(17) . . ?
C41 C40 P2 119.82(18) . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.5(2) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C55 C50 C51 118.6(2) . . ?
C55 C50 P2 122.89(18) . . ?
C51 C50 P2 118.47(17) . . ?
C52 C51 C50 120.5(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.4(2) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C50 C55 C54 120.4(2) . . ?
C50 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C60 C60 C61 119.9(2) 2 . ?
C60 C60 H60 120.1 2 . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C62 120.0(2) . 2 ?
C61 C62 H62 120.0 . . ?
C62 C62 H62 120.0 2 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.984(2) . y
Zn1 O2 2.059(2) . y
Zn1 Cl2 2.1959(7) . y
Zn1 Cl1 2.2579(7) . y
Ni1 C17 1.893(2) . y
Ni1 C14 2.000(2) . y
Ni1 C13 2.067(2) . y
Ni1 C15 2.148(3) . y
Ni1 P2 2.2031(7) . y
Ni1 P1 2.3080(6) . y
P1 C2 1.829(2) . ?
P1 C30 1.837(2) . ?
P1 C20 1.838(2) . ?
P2 C50 1.831(2) . ?
P2 C40 1.833(2) . ?
P2 C11 1.834(2) . ?
N1 C17 1.150(3) . y
O2 C18 1.462(4) . ?
O2 H2 0.89(3) . ?
C18 C19 1.479(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C14 1.409(4) . ?
C13 H13A 0.98(3) . ?
C13 H13B 0.97(3) . ?
C14 C15 1.393(4) . ?
C14 H14 0.92(3) . ?
C15 C16 1.496(4) . ?
C15 H15 0.94(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 C1 1.393(3) . ?
O1 C12 1.399(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.380(3) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.390(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C30 C35 1.389(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C40 C45 1.391(3) . ?
C40 C41 1.397(3) . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C50 C55 1.393(3) . ?
C50 C51 1.400(3) . ?
C51 C52 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C60 C60 1.376(7) 2 ?
C60 C61 1.383(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(5) . ?
C61 H61 0.9500 . ?
C62 C62 1.380(7) 2 ?
C62 H62 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
C17 Ni1 P1 C2 -98.67(11) . .
C14 Ni1 P1 C2 135.90(13) . .
C13 Ni1 P1 C2 94.90(12) . .
C15 Ni1 P1 C2 165.58(11) . .
P2 Ni1 P1 C2 -1.47(9) . .
C17 Ni1 P1 C30 140.95(11) . .
C14 Ni1 P1 C30 15.52(13) . .
C13 Ni1 P1 C30 -25.49(12) . .
C15 Ni1 P1 C30 45.19(11) . .
P2 Ni1 P1 C30 -121.85(9) . .
C17 Ni1 P1 C20 21.38(11) . .
C14 Ni1 P1 C20 -104.05(13) . .
C13 Ni1 P1 C20 -145.06(11) . .
C15 Ni1 P1 C20 -74.37(11) . .
P2 Ni1 P1 C20 118.58(8) . .
C17 Ni1 P2 C50 -82.97(11) . .
C14 Ni1 P2 C50 24.28(12) . .
C13 Ni1 P2 C50 58.79(11) . .
C15 Ni1 P2 C50 16.58(18) . .
P1 Ni1 P2 C50 167.86(8) . .
C17 Ni1 P2 C40 155.76(11) . .
C14 Ni1 P2 C40 -97.00(12) . .
C13 Ni1 P2 C40 -62.49(11) . .
C15 Ni1 P2 C40 -104.70(18) . .
P1 Ni1 P2 C40 46.59(9) . .
C17 Ni1 P2 C11 33.31(11) . .
C14 Ni1 P2 C11 140.55(12) . .
C13 Ni1 P2 C11 175.07(11) . .
C15 Ni1 P2 C11 132.86(18) . .
P1 Ni1 P2 C11 -75.86(8) . .
O2 Zn1 N1 C17 -95.3(4) . .
Cl2 Zn1 N1 C17 145.5(4) . .
Cl1 Zn1 N1 C17 7.3(5) . .
N1 Zn1 O2 C18 -90.0(2) . .
Cl2 Zn1 O2 C18 32.2(2) . .
Cl1 Zn1 O2 C18 159.9(2) . .
Zn1 O2 C18 C19 -86.2(3) . .
C17 Ni1 C13 C14 -33.0(2) . .
C15 Ni1 C13 C14 33.57(15) . .
P2 Ni1 C13 C14 -127.04(15) . .
P1 Ni1 C13 C14 125.90(14) . .
Ni1 C13 C14 C15 -63.6(2) . .
C17 Ni1 C14 C15 -75.57(17) . .
C13 Ni1 C14 C15 124.9(2) . .
P2 Ni1 C14 C15 -174.37(13) . .
P1 Ni1 C14 C15 51.04(18) . .
C17 Ni1 C14 C13 159.52(16) . .
C15 Ni1 C14 C13 -124.9(2) . .
P2 Ni1 C14 C13 60.73(16) . .
P1 Ni1 C14 C13 -73.86(17) . .
C13 C14 C15 C16 178.8(2) . .
Ni1 C14 C15 C16 117.3(2) . .
C13 C14 C15 Ni1 61.5(2) . .
C17 Ni1 C15 C14 110.50(16) . .
C13 Ni1 C15 C14 -34.75(16) . .
P2 Ni1 C15 C14 11.2(3) . .
P1 Ni1 C15 C14 -140.93(14) . .
C17 Ni1 C15 C16 -3.1(2) . .
C14 Ni1 C15 C16 -113.6(3) . .
C13 Ni1 C15 C16 -148.4(3) . .
P2 Ni1 C15 C16 -102.4(2) . .
P1 Ni1 C15 C16 105.4(2) . .
C12 O1 C1 C6 35.8(3) . .
C12 O1 C1 C2 -146.5(2) . .
C6 C1 C2 C3 3.6(3) . .
O1 C1 C2 C3 -174.1(2) . .
C6 C1 C2 P1 -172.25(19) . .
O1 C1 C2 P1 10.0(3) . .
C30 P1 C2 C3 -0.2(2) . .
C20 P1 C2 C3 106.4(2) . .
Ni1 P1 C2 C3 -127.14(19) . .
C30 P1 C2 C1 175.18(18) . .
C20 P1 C2 C1 -78.16(19) . .
Ni1 P1 C2 C1 48.3(2) . .
C1 C2 C3 C4 -3.2(4) . .
P1 C2 C3 C4 172.2(2) . .
C2 C3 C4 C5 0.6(4) . .
C3 C4 C5 C6 1.9(4) . .
O1 C1 C6 C5 176.3(2) . .
C2 C1 C6 C5 -1.3(4) . .
C4 C5 C6 C1 -1.5(4) . .
C12 C7 C8 C9 -0.4(4) . .
C7 C8 C9 C10 -0.8(4) . .
C8 C9 C10 C11 0.6(4) . .
C9 C10 C11 C12 0.8(3) . .
C9 C10 C11 P2 179.17(18) . .
C50 P2 C11 C10 -5.9(2) . .
C40 P2 C11 C10 101.9(2) . .
Ni1 P2 C11 C10 -126.74(18) . .
C50 P2 C11 C12 172.43(19) . .
C40 P2 C11 C12 -79.8(2) . .
Ni1 P2 C11 C12 51.6(2) . .
C8 C7 C12 C11 1.9(4) . .
C8 C7 C12 O1 -172.2(2) . .
C10 C11 C12 C7 -2.1(3) . .
P2 C11 C12 C7 179.55(19) . .
C10 C11 C12 O1 172.0(2) . .
P2 C11 C12 O1 -6.3(3) . .
C1 O1 C12 C7 -99.5(3) . .
C1 O1 C12 C11 86.2(3) . .
C2 P1 C20 C21 -28.8(2) . .
C30 P1 C20 C21 77.2(2) . .
Ni1 P1 C20 C21 -156.71(18) . .
C2 P1 C20 C25 151.54(19) . .
C30 P1 C20 C25 -102.4(2) . .
Ni1 P1 C20 C25 23.7(2) . .
C25 C20 C21 C22 0.5(4) . .
P1 C20 C21 C22 -179.1(2) . .
C20 C21 C22 C23 -0.3(4) . .
C21 C22 C23 C24 0.0(4) . .
C22 C23 C24 C25 0.2(4) . .
C21 C20 C25 C24 -0.3(4) . .
P1 C20 C25 C24 179.29(18) . .
C23 C24 C25 C20 0.0(4) . .
C2 P1 C30 C35 117.4(2) . .
C20 P1 C30 C35 11.4(2) . .
Ni1 P1 C30 C35 -114.5(2) . .
C2 P1 C30 C31 -66.6(2) . .
C20 P1 C30 C31 -172.67(19) . .
Ni1 P1 C30 C31 61.5(2) . .
C35 C30 C31 C32 -0.1(4) . .
P1 C30 C31 C32 -176.25(19) . .
C30 C31 C32 C33 0.4(4) . .
C31 C32 C33 C34 -0.3(4) . .
C32 C33 C34 C35 -0.2(4) . .
C31 C30 C35 C34 -0.4(4) . .
P1 C30 C35 C34 175.7(2) . .
C33 C34 C35 C30 0.5(4) . .
C50 P2 C40 C45 81.5(2) . .
C11 P2 C40 C45 -25.2(2) . .
Ni1 P2 C40 C45 -153.85(17) . .
C50 P2 C40 C41 -99.07(19) . .
C11 P2 C40 C41 154.19(19) . .
Ni1 P2 C40 C41 25.6(2) . .
C45 C40 C41 C42 -0.1(3) . .
P2 C40 C41 C42 -179.52(19) . .
C40 C41 C42 C43 0.4(4) . .
C41 C42 C43 C44 -0.2(4) . .
C42 C43 C44 C45 -0.2(4) . .
C43 C44 C45 C40 0.5(4) . .
C41 C40 C45 C44 -0.4(3) . .
P2 C40 C45 C44 179.07(19) . .
C40 P2 C50 C55 1.9(2) . .
C11 P2 C50 C55 108.2(2) . .
Ni1 P2 C50 C55 -128.10(19) . .
C40 P2 C50 C51 -178.17(19) . .
C11 P2 C50 C51 -71.8(2) . .
Ni1 P2 C50 C51 51.9(2) . .
C55 C50 C51 C52 -2.0(4) . .
P2 C50 C51 C52 177.99(19) . .
C50 C51 C52 C53 1.0(4) . .
C51 C52 C53 C54 0.5(4) . .
C52 C53 C54 C55 -0.9(4) . .
C51 C50 C55 C54 1.6(4) . .
P2 C50 C55 C54 -178.44(19) . .
C53 C54 C55 C50 -0.1(4) . .
C60 C60 C61 C62 -0.2(5) 2 .
C60 C61 C62 C62 -0.3(5) . 2
