#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:15:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178599 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/10/4071027.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_4071027
loop_
_publ_author_name
'Lavanant, Laurent'
'Rodrigues, Anne-Sophie'
'Kirillov, Evgueni'
'Carpentier, Jean-François'
'Jordan, Richard F.'
_publ_section_title
;
 Synthesis, Structures, Dynamics, and Ethylene Polymerization Activity of
 Nickel Complexes Containing anortho-Methoxy-aryl Diphosphine Ligand
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2107
_journal_paper_doi               10.1021/om701215s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C94 H110 N2 Ni O8 P4'
_chemical_formula_weight         1578.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 116.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3678(8)
_cell_length_b                   15.4778(6)
_cell_length_c                   23.0880(8)
_cell_measurement_temperature    120(1)
_cell_volume                     8445.2(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0606
_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)+(0.0642P)²+24.2870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                5585
_reflns_number_total             8263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701215s-file003.cif
_cod_data_source_block           complex4
_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      I2/A
_cod_database_code               4071027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Ni1 Ni 0.7500 0.03200(4) 0.5000 0.02240(16) Uani 1 2 d S
P1 P 0.80526(4) -0.07935(6) 0.53371(4) 0.0223(2) Uani 1 1 d .
P2 P 0.76257(4) 0.14345(6) 0.45066(4) 0.0241(2) Uani 1 1 d .
N1 N 0.7500 -0.1496(2) 0.5000 0.0226(8) Uani 1 2 d S
N2 N 0.7500 0.2131(3) 0.5000 0.0254(9) Uani 1 2 d S
O1 O 0.90758(11) -0.21029(18) 0.60755(13) 0.0379(6) Uani 1 1 d .
O2 O 0.92337(11) -0.02930(19) 0.57462(13) 0.0362(6) Uani 1 1 d .
O3 O 0.81717(13) 0.1152(3) 0.36054(15) 0.0563(9) Uani 1 1 d .
O4 O 0.76513(12) 0.29468(18) 0.35983(13) 0.0392(7) Uani 1 1 d .
C1 C 0.7500 -0.2446(3) 0.5000 0.0339(12) Uani 1 2 d S
H1A H 0.7119 -0.2653 0.4767 0.051 Uiso 0.50 1 calc PR
H1B H 0.7657 -0.2653 0.5437 0.051 Uiso 0.50 1 calc PR
H1C H 0.7724 -0.2653 0.4795 0.051 Uiso 0.50 1 calc PR
C2 C 0.7500 0.3081(3) 0.5000 0.0351(12) Uani 1 2 d S
H2A H 0.7414 0.3287 0.5338 0.053 Uiso 0.50 1 calc PR
H2B H 0.7220 0.3287 0.4591 0.053 Uiso 0.50 1 calc PR
H2C H 0.7866 0.3287 0.5071 0.053 Uiso 0.50 1 calc PR
C3 C 0.84206(15) -0.1153(2) 0.61839(17) 0.0264(7) Uani 1 1 d .
C4 C 0.82020(15) -0.0792(2) 0.65781(17) 0.0281(8) Uani 1 1 d .
H4 H 0.7885 -0.0438 0.6388 0.034 Uiso 1 1 calc R
C5 C 0.84333(16) -0.0935(2) 0.72434(17) 0.0314(8) Uani 1 1 d .
C6 C 0.89143(17) -0.1439(3) 0.75151(18) 0.0356(9) Uani 1 1 d .
H6 H 0.9088 -0.1526 0.7960 0.043 Uiso 1 1 calc R
C7 C 0.91458(17) -0.1819(3) 0.71450(19) 0.0371(9) Uani 1 1 d .
H7 H 0.9469 -0.2158 0.7341 0.045 Uiso 1 1 calc R
C8 C 0.88941(16) -0.1696(2) 0.64771(18) 0.0311(8) Uani 1 1 d .
C9 C 0.81720(19) -0.0518(3) 0.7637(2) 0.0423(10) Uani 1 1 d .
H9A H 0.7842 -0.0199 0.7357 0.063 Uiso 1 1 calc R
H9B H 0.8441 -0.0133 0.7948 0.063 Uiso 1 1 calc R
H9C H 0.8067 -0.0957 0.7858 0.063 Uiso 1 1 calc R
C10 C 0.9618(2) -0.2504(4) 0.6368(2) 0.0640(15) Uani 1 1 d .
H10A H 0.9697 -0.2766 0.6040 0.096 Uiso 1 1 calc R
H10B H 0.9622 -0.2939 0.6666 0.096 Uiso 1 1 calc R
H10C H 0.9902 -0.2077 0.6595 0.096 Uiso 1 1 calc R
C11 C 0.85017(15) -0.1080(2) 0.49479(16) 0.0256(7) Uani 1 1 d .
C12 C 0.82743(16) -0.1521(2) 0.43682(17) 0.0293(8) Uani 1 1 d .
H12 H 0.7905 -0.1726 0.4206 0.035 Uiso 1 1 calc R
C13 C 0.85858(18) -0.1668(3) 0.40171(19) 0.0350(9) Uani 1 1 d .
C14 C 0.91342(18) -0.1362(3) 0.4272(2) 0.0390(9) Uani 1 1 d .
H14 H 0.9352 -0.1470 0.4055 0.047 Uiso 1 1 calc R
C15 C 0.93649(17) -0.0898(3) 0.4843(2) 0.0369(9) Uani 1 1 d .
H15 H 0.9732 -0.0686 0.5001 0.044 Uiso 1 1 calc R
C16 C 0.90496(15) -0.0748(3) 0.51826(18) 0.0312(8) Uani 1 1 d .
C17 C 0.8317(2) -0.2148(3) 0.3386(2) 0.0473(11) Uani 1 1 d .
H17A H 0.7936 -0.2303 0.3295 0.071 Uiso 1 1 calc R
H17B H 0.8531 -0.2662 0.3414 0.071 Uiso 1 1 calc R
H17C H 0.8312 -0.1786 0.3046 0.071 Uiso 1 1 calc R
C18 C 0.97396(17) 0.0200(3) 0.5938(2) 0.0448(10) Uani 1 1 d .
H18A H 0.9824 0.0489 0.6339 0.067 Uiso 1 1 calc R
H18B H 0.9689 0.0621 0.5612 0.067 Uiso 1 1 calc R
H18C H 1.0047 -0.0177 0.5994 0.067 Uiso 1 1 calc R
C19 C 0.83282(15) 0.1766(2) 0.46100(18) 0.0280(8) Uani 1 1 d .
C20 C 0.87000(16) 0.2149(2) 0.51909(19) 0.0329(8) Uani 1 1 d .
H20 H 0.8569 0.2268 0.5496 0.039 Uiso 1 1 calc R
C21 C 0.92517(16) 0.2361(3) 0.5336(2) 0.0381(9) Uani 1 1 d .
C22 C 0.94372(17) 0.2189(3) 0.4868(2) 0.0447(10) Uani 1 1 d .
H22 H 0.9801 0.2350 0.4945 0.054 Uiso 1 1 calc R
C23 C 0.90913(18) 0.1786(3) 0.4294(2) 0.0475(11) Uani 1 1 d .
H23 H 0.9225 0.1665 0.3991 0.057 Uiso 1 1 calc R
C24 C 0.85371(17) 0.1559(3) 0.41706(19) 0.0386(9) Uani 1 1 d .
C25 C 0.96354(19) 0.2777(3) 0.5975(3) 0.0524(12) Uani 1 1 d .
H25A H 1.0001 0.2877 0.5991 0.079 Uiso 1 1 calc R
H25B H 0.9674 0.2400 0.6322 0.079 Uiso 1 1 calc R
H25C H 0.9475 0.3316 0.6016 0.079 Uiso 1 1 calc R
C26 C 0.8381(3) 0.0460(3) 0.3399(3) 0.0772(19) Uani 1 1 d .
H26A H 0.8090 0.0236 0.3004 0.116 Uiso 1 1 calc R
H26B H 0.8504 0.0017 0.3723 0.116 Uiso 1 1 calc R
H26C H 0.8696 0.0648 0.3327 0.116 Uiso 1 1 calc R
C27 C 0.71131(15) 0.1789(2) 0.36991(17) 0.0273(7) Uani 1 1 d .
C28 C 0.66016(15) 0.1333(2) 0.34492(17) 0.0296(8) Uani 1 1 d .
H28 H 0.6558 0.0896 0.3699 0.036 Uiso 1 1 calc R
C29 C 0.61562(16) 0.1499(3) 0.28478(18) 0.0342(8) Uani 1 1 d .
C30 C 0.62340(18) 0.2152(3) 0.2483(2) 0.0418(10) Uani 1 1 d .
H30 H 0.5948 0.2266 0.2073 0.050 Uiso 1 1 calc R
C31 C 0.67295(19) 0.2643(3) 0.2716(2) 0.0430(10) Uani 1 1 d .
H31 H 0.6768 0.3083 0.2464 0.052 Uiso 1 1 calc R
C32 C 0.71649(17) 0.2471(3) 0.33244(19) 0.0335(8) Uani 1 1 d .
C33 C 0.56156(17) 0.0989(3) 0.2619(2) 0.0420(10) Uani 1 1 d .
H33A H 0.5651 0.0567 0.2939 0.063 Uiso 1 1 calc R
H33B H 0.5544 0.0701 0.2221 0.063 Uiso 1 1 calc R
H33C H 0.5308 0.1372 0.2549 0.063 Uiso 1 1 calc R
C34 C 0.7744(2) 0.3592(3) 0.3213(2) 0.0469(11) Uani 1 1 d .
H34A H 0.8100 0.3874 0.3463 0.070 Uiso 1 1 calc R
H34B H 0.7445 0.4010 0.3075 0.070 Uiso 1 1 calc R
H34C H 0.7751 0.3326 0.2841 0.070 Uiso 1 1 calc R
C35 C 0.8777(3) -0.4991(4) 0.6882(3) 0.0672(16) Uani 1 1 d .
C36 C 0.8315(3) -0.5372(4) 0.6408(3) 0.0692(16) Uani 1 1 d .
H36 H 0.8337 -0.5936 0.6282 0.083 Uiso 1 1 calc R
C37 C 0.7806(3) -0.4915(5) 0.6111(3) 0.0812(19) Uani 1 1 d .
H37 H 0.7492 -0.5178 0.5784 0.097 Uiso 1 1 calc R
C38 C 0.7763(3) -0.4086(4) 0.6293(3) 0.0728(17) Uani 1 1 d .
H38 H 0.7422 -0.3787 0.6100 0.087 Uiso 1 1 calc R
C39 C 0.8226(3) -0.3715(5) 0.6756(3) 0.0808(18) Uani 1 1 d .
H39 H 0.8204 -0.3149 0.6877 0.097 Uiso 1 1 calc R
C40 C 0.8732(3) -0.4147(4) 0.7057(3) 0.0794(18) Uani 1 1 d .
H40 H 0.9044 -0.3874 0.7378 0.095 Uiso 1 1 calc R
C41 C 0.9336(3) -0.5495(5) 0.7207(4) 0.090(2) Uani 1 1 d .
H41A H 0.9619 -0.5137 0.7527 0.135 Uiso 1 1 calc R
H41B H 0.9457 -0.5658 0.6887 0.135 Uiso 1 1 calc R
H41C H 0.9280 -0.6004 0.7409 0.135 Uiso 1 1 calc R
C42 C 0.92257(19) -0.4903(3) 0.4425(2) 0.0480(11) Uani 1 1 d .
C43 C 0.9187(2) -0.4022(3) 0.4508(2) 0.0498(11) Uani 1 1 d .
H43 H 0.9325 -0.3641 0.4301 0.060 Uiso 1 1 calc R
C44 C 0.8953(2) -0.3695(3) 0.4885(2) 0.0553(12) Uani 1 1 d .
H44 H 0.8930 -0.3100 0.4927 0.066 Uiso 1 1 calc R
C45 C 0.8752(2) -0.4245(4) 0.5201(3) 0.0617(14) Uani 1 1 d .
H45 H 0.8599 -0.4024 0.5463 0.074 Uiso 1 1 calc R
C46 C 0.8777(2) -0.5117(4) 0.5130(3) 0.0653(15) Uani 1 1 d .
H46 H 0.8643 -0.5491 0.5345 0.078 Uiso 1 1 calc R
C47 C 0.9003(2) -0.5440(3) 0.4736(3) 0.0566(13) Uani 1 1 d .
H47 H 0.9006 -0.6034 0.4678 0.068 Uiso 1 1 calc R
C48 C 0.9485(2) -0.5266(4) 0.4020(2) 0.0663(15) Uani 1 1 d .
H48A H 0.9616 -0.4802 0.3845 0.099 Uiso 1 1 calc R
H48B H 0.9208 -0.5599 0.3674 0.099 Uiso 1 1 calc R
H48C H 0.9798 -0.5630 0.4282 0.099 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'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 '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
P1 Ni1 P1 74.58(5) . 2_656
P1 Ni1 P2 132.70(3) . 2_656
P1 Ni1 P2 125.84(3) 2_656 2_656
P1 Ni1 P2 125.84(3) . .
P1 Ni1 P2 132.70(3) 2_656 .
P2 Ni1 P2 74.84(5) 2_656 .
N1 P1 C11 103.28(13) . .
N1 P1 C3 103.51(13) . .
C11 P1 C3 107.28(16) . .
N1 P1 Ni1 92.33(11) . .
C11 P1 Ni1 119.67(11) . .
C3 P1 Ni1 125.12(12) . .
N1 P1 P1 39.62(10) . 2_656
C11 P1 P1 119.91(12) . 2_656
C3 P1 P1 123.59(12) . 2_656
Ni1 P1 P1 52.71(3) . 2_656
N2 P2 C19 102.75(14) . .
N2 P2 C27 102.48(13) . .
C19 P2 C27 107.14(16) . .
N2 P2 Ni1 91.81(11) . .
C19 P2 Ni1 122.32(12) . .
C27 P2 Ni1 123.74(12) . .
N2 P2 P2 39.23(11) . 2_656
C19 P2 P2 120.91(13) . 2_656
C27 P2 P2 121.54(12) . 2_656
Ni1 P2 P2 52.58(3) . 2_656
C1 N1 P1 129.62(10) . .
C1 N1 P1 129.62(10) . 2_656
P1 N1 P1 100.8(2) . 2_656
C2 N2 P2 129.23(11) . .
C2 N2 P2 129.23(11) . 2_656
P2 N2 P2 101.5(2) . 2_656
C8 O1 C10 117.3(3) . .
C16 O2 C18 117.4(3) . .
C24 O3 C26 117.4(4) . .
C32 O4 C34 118.3(3) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 117.5(3) . .
C4 C3 P1 113.4(3) . .
C8 C3 P1 129.0(3) . .
C3 C4 C5 123.4(3) . .
C3 C4 H4 118.3 . .
C5 C4 H4 118.3 . .
C6 C5 C4 117.0(3) . .
C6 C5 C9 122.8(3) . .
C4 C5 C9 120.2(3) . .
C5 C6 C7 121.9(3) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 120.1(4) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
O1 C8 C7 123.2(3) . .
O1 C8 C3 116.8(3) . .
C7 C8 C3 120.0(3) . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C10 H10A 109.5 . .
O1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 119.2(3) . .
C12 C11 P1 119.9(3) . .
C16 C11 P1 120.2(3) . .
C11 C12 C13 121.7(4) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 118.0(4) . .
C14 C13 C17 122.4(4) . .
C12 C13 C17 119.6(4) . .
C13 C14 C15 121.2(3) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
O2 C16 C15 125.0(3) . .
O2 C16 C11 115.4(3) . .
C15 C16 C11 119.6(4) . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 117.6(3) . .
C24 C19 P2 123.0(3) . .
C20 C19 P2 118.9(3) . .
C21 C20 C19 123.4(4) . .
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C20 C21 C22 117.4(4) . .
C20 C21 C25 121.0(4) . .
C22 C21 C25 121.6(4) . .
C23 C22 C21 121.4(4) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 119.5(4) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
O3 C24 C19 117.3(3) . .
O3 C24 C23 122.2(4) . .
C19 C24 C23 120.6(4) . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O3 C26 H26A 109.5 . .
O3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 117.5(3) . .
C28 C27 P2 114.1(3) . .
C32 C27 P2 128.3(3) . .
C29 C28 C27 123.5(4) . .
C29 C28 H28 118.2 . .
C27 C28 H28 118.2 . .
C30 C29 C28 117.0(4) . .
C30 C29 C33 122.7(4) . .
C28 C29 C33 120.2(4) . .
C29 C30 C31 121.9(4) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 119.8(4) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
O4 C32 C31 123.3(4) . .
O4 C32 C27 116.5(3) . .
C31 C32 C27 120.2(4) . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 118.7(7) . .
C36 C35 C41 119.7(6) . .
C40 C35 C41 121.6(6) . .
C35 C36 C37 119.9(6) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C38 C37 C36 121.0(6) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C39 C38 C37 118.3(7) . .
C39 C38 H38 120.8 . .
C37 C38 H38 120.8 . .
C38 C39 C40 122.0(7) . .
C38 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
C39 C40 C35 120.1(6) . .
C39 C40 H40 119.9 . .
C35 C40 H40 119.9 . .
C35 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C35 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C47 C42 C43 116.3(5) . .
C47 C42 C48 121.1(5) . .
C43 C42 C48 122.6(5) . .
C44 C43 C42 122.3(5) . .
C44 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
C43 C44 C45 119.8(5) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 120.0(5) . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 119.7(5) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C46 C47 C42 121.8(5) . .
C46 C47 H47 119.1 . .
C42 C47 H47 119.1 . .
C42 C48 H48A 109.5 . .
C42 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C42 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1664(10) .
Ni1 P1 2.1664(10) 2_656
Ni1 P2 2.1720(10) 2_656
Ni1 P2 2.1721(10) .
P1 N1 1.704(3) .
P1 C11 1.830(3) .
P1 C3 1.841(4) .
P1 P1 2.6251(17) 2_656
P2 N2 1.704(3) .
P2 C19 1.833(4) .
P2 C27 1.835(4) .
P2 P2 2.6396(17) 2_656
N1 C1 1.472(6) .
N1 P1 1.704(3) 2_656
N2 C2 1.470(6) .
N2 P2 1.704(3) 2_656
O1 C8 1.371(5) .
O1 C10 1.425(5) .
O2 C16 1.365(5) .
O2 C18 1.426(5) .
O3 C24 1.383(5) .
O3 C26 1.384(7) .
O4 C32 1.367(5) .
O4 C34 1.430(5) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.392(5) .
C3 C8 1.405(5) .
C4 C5 1.396(5) .
C4 H4 0.9300 .
C5 C6 1.381(6) .
C5 C9 1.508(5) .
C6 C7 1.383(6) .
C6 H6 0.9300 .
C7 C8 1.395(5) .
C7 H7 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.380(5) .
C11 C16 1.397(5) .
C12 C13 1.405(5) .
C12 H12 0.9300 .
C13 C14 1.381(6) .
C13 C17 1.504(6) .
C14 C15 1.384(6) .
C14 H14 0.9300 .
C15 C16 1.392(5) .
C15 H15 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C24 1.390(5) .
C19 C20 1.395(5) .
C20 C21 1.380(5) .
C20 H20 0.9300 .
C21 C22 1.395(6) .
C21 C25 1.513(6) .
C22 C23 1.381(7) .
C22 H22 0.9300 .
C23 C24 1.403(6) .
C23 H23 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.400(5) .
C27 C32 1.408(5) .
C28 C29 1.388(5) .
C28 H28 0.9300 .
C29 C30 1.387(6) .
C29 C33 1.506(6) .
C30 C31 1.396(6) .
C30 H30 0.9300 .
C31 C32 1.390(6) .
C31 H31 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.360(8) .
C35 C40 1.387(9) .
C35 C41 1.536(10) .
C36 C37 1.398(9) .
C36 H36 0.9300 .
C37 C38 1.372(9) .
C37 H37 0.9300 .
C38 C39 1.343(9) .
C38 H38 0.9300 .
C39 C40 1.373(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C47 1.388(7) .
C42 C43 1.387(7) .
C42 C48 1.491(7) .
C43 C44 1.368(7) .
C43 H43 0.9300 .
C44 C45 1.371(8) .
C44 H44 0.9300 .
C45 C46 1.364(8) .
C45 H45 0.9300 .
C46 C47 1.382(8) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
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
P1 Ni1 P1 N1 0.0 2_656 .
P2 Ni1 P1 N1 124.89(4) 2_656 .
P2 Ni1 P1 N1 -131.96(4) . .
P1 Ni1 P1 C11 106.72(14) 2_656 .
P2 Ni1 P1 C11 -128.39(14) 2_656 .
P2 Ni1 P1 C11 -25.24(15) . .
P1 Ni1 P1 C3 -108.33(15) 2_656 .
P2 Ni1 P1 C3 16.56(15) 2_656 .
P2 Ni1 P1 C3 119.71(14) . .
P2 Ni1 P1 P1 124.89(4) 2_656 2_656
P2 Ni1 P1 P1 -131.96(4) . 2_656
P1 Ni1 P2 N2 -132.15(4) . .
P1 Ni1 P2 N2 125.13(4) 2_656 .
P2 Ni1 P2 N2 0.000(1) 2_656 .
P1 Ni1 P2 C19 -25.81(16) . .
P1 Ni1 P2 C19 -128.54(15) 2_656 .
P2 Ni1 P2 C19 106.34(15) 2_656 .
P1 Ni1 P2 C27 121.53(14) . .
P1 Ni1 P2 C27 18.81(15) 2_656 .
P2 Ni1 P2 C27 -106.32(15) 2_656 .
P1 Ni1 P2 P2 -132.15(4) . 2_656
P1 Ni1 P2 P2 125.13(4) 2_656 2_656
C11 P1 N1 C1 58.76(12) . .
C3 P1 N1 C1 -52.99(12) . .
Ni1 P1 N1 C1 180.0 . .
P1 P1 N1 C1 180.0 2_656 .
C11 P1 N1 P1 -121.23(12) . 2_656
C3 P1 N1 P1 127.01(12) . 2_656
Ni1 P1 N1 P1 0.0 . 2_656
C19 P2 N2 C2 56.25(13) . .
C27 P2 N2 C2 -54.82(13) . .
Ni1 P2 N2 C2 180.000(2) . .
P2 P2 N2 C2 180.001(2) 2_656 .
C19 P2 N2 P2 -123.75(13) . 2_656
C27 P2 N2 P2 125.17(13) . 2_656
Ni1 P2 N2 P2 -0.001(1) . 2_656
N1 P1 C3 C4 -86.3(3) . .
C11 P1 C3 C4 164.9(3) . .
Ni1 P1 C3 C4 16.4(3) . .
P1 P1 C3 C4 -48.7(3) 2_656 .
N1 P1 C3 C8 96.7(3) . .
C11 P1 C3 C8 -12.1(4) . .
Ni1 P1 C3 C8 -160.6(3) . .
P1 P1 C3 C8 134.4(3) 2_656 .
C8 C3 C4 C5 0.9(5) . .
P1 C3 C4 C5 -176.4(3) . .
C3 C4 C5 C6 2.1(6) . .
C3 C4 C5 C9 179.8(4) . .
C4 C5 C6 C7 -2.7(6) . .
C9 C5 C6 C7 179.7(4) . .
C5 C6 C7 C8 0.2(6) . .
C10 O1 C8 C7 -14.9(6) . .
C10 O1 C8 C3 167.0(4) . .
C6 C7 C8 O1 -175.1(4) . .
C6 C7 C8 C3 3.0(6) . .
C4 C3 C8 O1 174.7(3) . .
P1 C3 C8 O1 -8.5(5) . .
C4 C3 C8 C7 -3.4(5) . .
P1 C3 C8 C7 173.4(3) . .
N1 P1 C11 C12 20.9(3) . .
C3 P1 C11 C12 129.8(3) . .
Ni1 P1 C11 C12 -79.6(3) . .
P1 P1 C11 C12 -18.1(3) 2_656 .
N1 P1 C11 C16 -168.5(3) . .
C3 P1 C11 C16 -59.6(3) . .
Ni1 P1 C11 C16 90.9(3) . .
P1 P1 C11 C16 152.5(3) 2_656 .
C16 C11 C12 C13 2.0(5) . .
P1 C11 C12 C13 172.7(3) . .
C11 C12 C13 C14 0.5(6) . .
C11 C12 C13 C17 -179.7(4) . .
C12 C13 C14 C15 -2.3(6) . .
C17 C13 C14 C15 177.9(4) . .
C13 C14 C15 C16 1.6(6) . .
C18 O2 C16 C15 12.5(6) . .
C18 O2 C16 C11 -167.9(4) . .
C14 C15 C16 O2 -179.4(4) . .
C14 C15 C16 C11 1.0(6) . .
C12 C11 C16 O2 177.6(3) . .
P1 C11 C16 O2 7.0(5) . .
C12 C11 C16 C15 -2.7(6) . .
P1 C11 C16 C15 -173.4(3) . .
N2 P2 C19 C24 -160.6(3) . .
C27 P2 C19 C24 -53.0(4) . .
Ni1 P2 C19 C24 99.0(3) . .
P2 P2 C19 C24 161.6(3) 2_656 .
N2 P2 C19 C20 27.7(3) . .
C27 P2 C19 C20 135.2(3) . .
Ni1 P2 C19 C20 -72.8(3) . .
P2 P2 C19 C20 -10.1(3) 2_656 .
C24 C19 C20 C21 2.7(6) . .
P2 C19 C20 C21 174.8(3) . .
C19 C20 C21 C22 0.9(6) . .
C19 C20 C21 C25 180.0(4) . .
C20 C21 C22 C23 -3.0(6) . .
C25 C21 C22 C23 178.0(4) . .
C21 C22 C23 C24 1.4(7) . .
C26 O3 C24 C19 -136.0(5) . .
C26 O3 C24 C23 46.1(7) . .
C20 C19 C24 O3 177.8(4) . .
P2 C19 C24 O3 6.0(5) . .
C20 C19 C24 C23 -4.3(6) . .
P2 C19 C24 C23 -176.1(3) . .
C22 C23 C24 O3 -179.8(4) . .
C22 C23 C24 C19 2.4(7) . .
N2 P2 C27 C28 -94.4(3) . .
C19 P2 C27 C28 157.8(3) . .
Ni1 P2 C27 C28 6.3(3) . .
P2 P2 C27 C28 -57.1(3) 2_656 .
N2 P2 C27 C32 82.8(4) . .
C19 P2 C27 C32 -25.0(4) . .
Ni1 P2 C27 C32 -176.4(3) . .
P2 P2 C27 C32 120.1(3) 2_656 .
C32 C27 C28 C29 2.3(5) . .
P2 C27 C28 C29 179.8(3) . .
C27 C28 C29 C30 0.3(6) . .
C27 C28 C29 C33 -179.0(4) . .
C28 C29 C30 C31 -2.1(6) . .
C33 C29 C30 C31 177.3(4) . .
C29 C30 C31 C32 1.1(7) . .
C34 O4 C32 C31 -7.2(6) . .
C34 O4 C32 C27 174.3(4) . .
C30 C31 C32 O4 -176.8(4) . .
C30 C31 C32 C27 1.6(6) . .
C28 C27 C32 O4 175.4(3) . .
P2 C27 C32 O4 -1.8(5) . .
C28 C27 C32 C31 -3.2(6) . .
P2 C27 C32 C31 179.6(3) . .
C40 C35 C36 C37 -0.4(9) . .
C41 C35 C36 C37 -179.8(6) . .
C35 C36 C37 C38 -0.5(10) . .
C36 C37 C38 C39 1.4(9) . .
C37 C38 C39 C40 -1.3(10) . .
C38 C39 C40 C35 0.5(10) . .
C36 C35 C40 C39 0.4(9) . .
C41 C35 C40 C39 179.9(6) . .
C47 C42 C43 C44 1.2(7) . .
C48 C42 C43 C44 -179.4(4) . .
C42 C43 C44 C45 0.7(8) . .
C43 C44 C45 C46 -1.2(8) . .
C44 C45 C46 C47 -0.3(9) . .
C45 C46 C47 C42 2.3(8) . .
C43 C42 C47 C46 -2.7(7) . .
C48 C42 C47 C46 177.9(5) . .
