#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:47:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178534 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/39/4063917.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_4063917
loop_
_publ_author_name
'Mikhel, Igor S.'
'Garland, Michael'
'Hopewell, Jonathan'
'Mastroianni, Sergio'
'McMullin, Claire L.'
'Orpen, A. Guy'
'Pringle, Paul G.'
_publ_section_title
;
 Cage Phosphinites: Ligands for Efficient Nickel-Catalyzed Hydrocyanation
 of 3-Pentenenitrile
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              974
_journal_paper_doi               10.1021/om101023e
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C64 H92 Ni2 O16 P4, 2(C7 H8), C7 H7'
_chemical_formula_sum            'C85 H115 Ni2 O16 P4'
_chemical_formula_weight         1634.03
_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                93.92(2)
_cell_angle_beta                 103.44(3)
_cell_angle_gamma                114.257(17)
_cell_formula_units_Z            2
_cell_length_a                   11.489(4)
_cell_length_b                   11.686(3)
_cell_length_c                   17.003(8)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.33
_cell_volume                     1989.4(14)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
; 
 SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'Bruker-AXS SMART APEX'
_diffrn_measured_fraction_theta_full 0.578
_diffrn_measured_fraction_theta_max 0.578
_diffrn_measurement_details      'frames, 0.3° width'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_measurement_specimen_support
; 
glass fibre 
;
_diffrn_radiation_collimation    '0.5 mm double pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.2915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8870
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_size              '0.4 x 8 mm fine focus'
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker-AXS KFF Mo 2K 90\% Ceramic'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, G.M., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.2156
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0879P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                2044
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101023e_si_001.cif
_cod_data_source_block           migl7_ni_p_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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        1989.4(12)
_cod_database_code               4063917
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
Ni1 Ni 0.51526(13) 0.63073(10) 0.68933(9) 0.0272(5) Uani 1 1 d .
P1 P 0.5773(3) 0.8310(2) 0.72339(18) 0.0246(8) Uani 1 1 d .
P2 P 0.4082(3) 0.5169(2) 0.76536(19) 0.0271(8) Uani 1 1 d .
O1 O 0.7789(7) 1.0636(5) 0.8076(4) 0.032(2) Uani 1 1 d .
O2 O 0.6582(7) 0.9566(5) 0.6021(4) 0.028(2) Uani 1 1 d .
O3 O 0.8246(7) 1.1419(5) 0.6902(5) 0.031(2) Uani 1 1 d .
O4 O 0.5196(7) 0.8783(5) 0.7940(4) 0.0284(19) Uani 1 1 d .
O5 O 0.4000(7) 0.3558(5) 0.8747(5) 0.036(2) Uani 1 1 d .
O6 O 0.2344(7) 0.2818(5) 0.6740(5) 0.033(2) Uani 1 1 d .
O7 O 0.2481(7) 0.1676(5) 0.7796(5) 0.031(2) Uani 1 1 d .
O8 O 0.3771(7) 0.5827(5) 0.8412(4) 0.028(2) Uani 1 1 d .
C1 C 0.8134(11) 0.8895(9) 0.8488(7) 0.040(3) Uani 1 1 d .
H1A H 0.7911 0.7991 0.8331 0.060 Uiso 1 1 calc R
H1B H 0.7745 0.8999 0.8927 0.060 Uiso 1 1 calc R
H1C H 0.9105 0.9393 0.8683 0.060 Uiso 1 1 calc R
C2 C 0.7574(11) 0.9369(7) 0.7739(8) 0.029(3) Uani 1 1 d .
C3 C 0.8307(11) 0.9454(9) 0.7119(7) 0.030(3) Uani 1 1 d .
H3A H 0.8072 0.8583 0.6841 0.036 Uiso 1 1 calc R
H3B H 0.9277 0.9876 0.7396 0.036 Uiso 1 1 calc R
C4 C 0.7966(11) 1.0210(8) 0.6481(7) 0.027(3) Uani 1 1 d .
C5 C 0.8739(11) 1.0432(8) 0.5864(7) 0.036(3) Uani 1 1 d .
H5A H 0.8584 0.9609 0.5569 0.054 Uiso 1 1 calc R
H5B H 0.9691 1.0928 0.6147 0.054 Uiso 1 1 calc R
H5C H 0.8447 1.0904 0.5472 0.054 Uiso 1 1 calc R
C6 C 0.7983(12) 1.2675(8) 0.7921(7) 0.040(3) Uani 1 1 d .
H6A H 0.7590 1.2654 0.8377 0.060 Uiso 1 1 calc R
H6B H 0.7726 1.3183 0.7543 0.060 Uiso 1 1 calc R
H6C H 0.8956 1.3062 0.8139 0.060 Uiso 1 1 calc R
C7 C 0.7488(11) 1.1337(8) 0.7470(8) 0.028(3) Uani 1 1 d .
C8 C 0.6067(11) 1.0721(8) 0.6989(7) 0.027(3) Uani 1 1 d .
H8A H 0.5898 1.1267 0.6601 0.033 Uiso 1 1 calc R
H8B H 0.5510 1.0641 0.7367 0.033 Uiso 1 1 calc R
C9 C 0.5665(11) 0.9397(8) 0.6507(7) 0.026(3) Uani 1 1 d .
C10 C 0.4284(11) 0.8860(9) 0.5893(7) 0.037(3) Uani 1 1 d .
H10A H 0.4283 0.9420 0.5489 0.056 Uiso 1 1 calc R
H10B H 0.3629 0.8812 0.6185 0.056 Uiso 1 1 calc R
H10C H 0.4052 0.8004 0.5609 0.056 Uiso 1 1 calc R
C11 C 0.3790(10) 0.8208(8) 0.7855(7) 0.029(3) Uani 1 1 d .
H11A H 0.3369 0.7301 0.7582 0.034 Uiso 1 1 calc R
H11B H 0.3353 0.8664 0.7526 0.034 Uiso 1 1 calc R
C12 C 0.3679(10) 0.8316(8) 0.8701(8) 0.029(3) Uani 1 1 d .
C13 C 0.3102(11) 0.9070(8) 0.8963(8) 0.034(3) Uani 1 1 d .
H13 H 0.2705 0.9447 0.8574 0.041 Uiso 1 1 calc R
C14 C 0.3097(11) 0.9275(9) 0.9765(8) 0.040(3) Uani 1 1 d .
H14 H 0.2722 0.9810 0.9924 0.048 Uiso 1 1 calc R
C15 C 0.3632(11) 0.8716(8) 1.0349(8) 0.038(3) Uani 1 1 d .
H15 H 0.3630 0.8855 1.0906 0.045 Uiso 1 1 calc R
C16 C 0.4171(11) 0.7941(8) 1.0083(8) 0.031(3) Uani 1 1 d .
H16 H 0.4550 0.7553 1.0472 0.037 Uiso 1 1 calc R
C17 C 0.4175(11) 0.7724(8) 0.9302(8) 0.030(3) Uani 1 1 d .
C18 C 0.4767(10) 0.6849(8) 0.9043(7) 0.029(3) Uani 1 1 d .
H18A H 0.5535 0.7338 0.8840 0.034 Uiso 1 1 calc R
H18B H 0.5085 0.6507 0.9522 0.034 Uiso 1 1 calc R
C19 C 0.6171(10) 0.4818(9) 0.8679(8) 0.041(4) Uani 1 1 d .
H19A H 0.6252 0.5462 0.9116 0.061 Uiso 1 1 calc R
H19B H 0.6717 0.5240 0.8325 0.061 Uiso 1 1 calc R
H19C H 0.6478 0.4221 0.8925 0.061 Uiso 1 1 calc R
C20 C 0.4740(11) 0.4102(8) 0.8176(7) 0.028(3) Uani 1 1 d .
C21 C 0.4505(10) 0.3026(8) 0.7537(7) 0.030(3) Uani 1 1 d .
H21A H 0.4958 0.2525 0.7790 0.036 Uiso 1 1 calc R
H21B H 0.4904 0.3379 0.7099 0.036 Uiso 1 1 calc R
C22 C 0.3056(12) 0.2159(9) 0.7160(7) 0.031(3) Uani 1 1 d .
C23 C 0.2745(11) 0.1028(8) 0.6537(7) 0.035(3) Uani 1 1 d .
H23A H 0.3060 0.0452 0.6808 0.052 Uiso 1 1 calc R
H23B H 0.3193 0.1316 0.6113 0.052 Uiso 1 1 calc R
H23C H 0.1780 0.0574 0.6281 0.052 Uiso 1 1 calc R
C24 C 0.2079(12) 0.2050(9) 0.9067(8) 0.050(4) Uani 1 1 d .
H24A H 0.2587 0.1597 0.9307 0.074 Uiso 1 1 calc R
H24B H 0.1140 0.1440 0.8829 0.074 Uiso 1 1 calc R
H24C H 0.2154 0.2701 0.9496 0.074 Uiso 1 1 calc R
C25 C 0.2625(11) 0.2681(8) 0.8402(7) 0.031(3) Uani 1 1 d .
C26 C 0.1824(10) 0.3325(8) 0.7943(7) 0.028(3) Uani 1 1 d .
H26A H 0.0881 0.2692 0.7709 0.033 Uiso 1 1 calc R
H26B H 0.1856 0.4015 0.8332 0.033 Uiso 1 1 calc R
C27 C 0.2388(11) 0.3879(9) 0.7256(7) 0.033(3) Uani 1 1 d .
C28 C 0.1449(10) 0.4279(8) 0.6695(7) 0.037(3) Uani 1 1 d .
H28A H 0.1786 0.4559 0.6229 0.056 Uiso 1 1 calc R
H28B H 0.1388 0.4983 0.7002 0.056 Uiso 1 1 calc R
H28C H 0.0564 0.3553 0.6492 0.056 Uiso 1 1 calc R
C29 C 0.4090(12) 0.4012(9) 0.5536(7) 0.045(4) Uani 1 1 d .
H29A H 0.3488 0.4401 0.5323 0.054 Uiso 1 1 calc R
H29B H 0.3629 0.3334 0.5826 0.054 Uiso 1 1 calc R
C30 C 0.5329(10) 0.5008(7) 0.6136(6) 0.025(3) Uani 1 1 d .
H30 H 0.5925 0.4650 0.6431 0.030 Uiso 1 1 calc R
C31 C 0.6033(11) 0.6238(8) 0.6002(7) 0.034(3) Uani 1 1 d .
H31 H 0.7020 0.6561 0.6222 0.040 Uiso 1 1 calc R
C32 C 0.5638(13) 0.6609(9) 0.5210(7) 0.043(4) Uani 1 1 d .
H32A H 0.6118 0.7550 0.5278 0.052 Uiso 1 1 calc R
H32B H 0.4673 0.6379 0.5072 0.052 Uiso 1 1 calc R
C33 C 0.8963(12) 0.5400(10) 0.6203(10) 0.046(4) Uani 1 1 d .
C34 C 0.9209(12) 0.5874(10) 0.7031(10) 0.055(4) Uani 1 1 d .
H34 H 0.8852 0.5283 0.7367 0.066 Uiso 1 1 calc R
C35 C 0.9911(12) 0.7100(10) 0.7379(9) 0.056(4) Uani 1 1 d .
H35 H 1.0047 0.7367 0.7947 0.067 Uiso 1 1 calc R
C36 C 1.0444(12) 0.7990(11) 0.6900(10) 0.048(4) Uani 1 1 d .
H36 H 1.0955 0.8870 0.7139 0.057 Uiso 1 1 calc R
C37 C 1.0227(15) 0.7587(12) 0.6092(10) 0.071(5) Uani 1 1 d .
H37 H 1.0567 0.8196 0.5762 0.085 Uiso 1 1 calc R
C38 C 0.9543(14) 0.6348(13) 0.5747(11) 0.076(5) Uani 1 1 d .
H38 H 0.9442 0.6095 0.5183 0.092 Uiso 1 1 calc R
C39 C 0.8107(13) 0.4010(9) 0.5819(9) 0.067(4) Uani 1 1 d .
H39A H 0.8376 0.3478 0.6170 0.100 Uiso 1 1 calc R
H39B H 0.8218 0.3846 0.5275 0.100 Uiso 1 1 calc R
H39C H 0.7170 0.3801 0.5763 0.100 Uiso 1 1 calc R
C40 C -0.0754(12) 0.4190(12) 0.0435(8) 0.053(4) Uani 1 1 d .
H40 H -0.1272 0.3627 0.0731 0.063 Uiso 1 1 calc R
C41 C 0.0193(17) 0.3952(12) 0.0178(9) 0.061(4) Uani 1 1 d .
C42 C 0.0946(13) 0.4766(13) -0.0265(9) 0.057(4) Uani 1 1 d .
H42 H 0.1588 0.4593 -0.0448 0.068 Uiso 1 1 calc R
C43 C 0.019(2) 0.282(2) 0.0319(18) 0.067(4) Uani 0.50 1 d P
H43A H 0.1077 0.2980 0.0664 0.100 Uiso 0.50 1 calc PR
H43B H -0.0015 0.2275 -0.0206 0.100 Uiso 0.50 1 calc PR
H43C H -0.0476 0.2399 0.0601 0.100 Uiso 0.50 1 calc PR
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'
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
C31 Ni1 C30 40.3(4) . .
C31 Ni1 P1 102.5(3) . .
C30 Ni1 P1 142.8(3) . .
C31 Ni1 P2 142.8(3) . .
C30 Ni1 P2 102.8(3) . .
P1 Ni1 P2 114.16(12) . .
O4 P1 C9 100.1(4) . .
O4 P1 C2 96.8(5) . .
C9 P1 C2 91.9(5) . .
O4 P1 Ni1 117.9(2) . .
C9 P1 Ni1 125.2(3) . .
C2 P1 Ni1 118.7(3) . .
O8 P2 C27 94.7(5) . .
O8 P2 C20 101.2(4) . .
C27 P2 C20 92.8(4) . .
O8 P2 Ni1 120.9(2) . .
C27 P2 Ni1 123.4(4) . .
C20 P2 Ni1 117.8(4) . .
C7 O1 C2 114.0(8) . .
C4 O2 C9 114.8(8) . .
C4 O3 C7 112.7(8) . .
C11 O4 P1 120.1(6) . .
C25 O5 C20 116.9(8) . .
C27 O6 C22 114.9(8) . .
C22 O7 C25 112.1(7) . .
C18 O8 P2 123.7(6) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 109.7(8) . .
O1 C2 C1 103.9(9) . .
C3 C2 C1 111.4(9) . .
O1 C2 P1 111.6(7) . .
C3 C2 P1 108.3(8) . .
C1 C2 P1 111.9(7) . .
C2 C3 C4 110.7(9) . .
C2 C3 H3A 109.5 . .
C4 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
O3 C4 O2 109.4(8) . .
O3 C4 C5 107.3(8) . .
O2 C4 C5 106.5(9) . .
O3 C4 C3 108.0(10) . .
O2 C4 C3 110.9(8) . .
C5 C4 C3 114.6(9) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 O1 109.7(8) . .
O3 C7 C8 107.2(9) . .
O1 C7 C8 112.4(8) . .
O3 C7 C6 106.5(9) . .
O1 C7 C6 105.9(9) . .
C8 C7 C6 115.1(8) . .
C7 C8 C9 111.7(8) . .
C7 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O2 C9 C10 105.9(9) . .
O2 C9 C8 106.5(8) . .
C10 C9 C8 111.9(8) . .
O2 C9 P1 111.2(6) . .
C10 C9 P1 111.6(7) . .
C8 C9 P1 109.5(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O4 C11 C12 105.5(8) . .
O4 C11 H11A 110.6 . .
C12 C11 H11A 110.6 . .
O4 C11 H11B 110.6 . .
C12 C11 H11B 110.6 . .
H11A C11 H11B 108.8 . .
C13 C12 C17 116.0(12) . .
C13 C12 C11 120.8(10) . .
C17 C12 C11 123.2(9) . .
C14 C13 C12 121.6(10) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 121.2(10) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C16 117.1(12) . .
C14 C15 H15 121.5 . .
C16 C15 H15 121.5 . .
C17 C16 C15 122.5(11) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
C16 C17 C12 121.5(10) . .
C16 C17 C18 120.2(10) . .
C12 C17 C18 118.3(11) . .
O8 C18 C17 109.0(7) . .
O8 C18 H18A 109.9 . .
C17 C18 H18A 109.9 . .
O8 C18 H18B 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 C21 107.6(8) . .
O5 C20 C19 105.9(9) . .
C21 C20 C19 113.1(10) . .
O5 C20 P2 109.3(7) . .
C21 C20 P2 108.3(8) . .
C19 C20 P2 112.4(6) . .
C20 C21 C22 112.6(10) . .
C20 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
C20 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
O7 C22 O6 107.9(9) . .
O7 C22 C21 108.8(9) . .
O6 C22 C21 112.0(8) . .
O7 C22 C23 106.9(8) . .
O6 C22 C23 105.3(9) . .
C21 C22 C23 115.5(10) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O5 C25 O7 110.4(9) . .
O5 C25 C24 109.5(9) . .
O7 C25 C24 106.5(7) . .
O5 C25 C26 111.6(7) . .
O7 C25 C26 105.3(9) . .
C24 C25 C26 113.3(10) . .
C27 C26 C25 110.3(9) . .
C27 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
C27 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
O6 C27 C28 103.6(9) . .
O6 C27 C26 105.6(7) . .
C28 C27 C26 110.6(10) . .
O6 C27 P2 111.9(8) . .
C28 C27 P2 112.7(7) . .
C26 C27 P2 112.0(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C32 113.1(10) . 2_666
C30 C29 H29A 109.0 . .
C32 C29 H29A 109.0 2_666 .
C30 C29 H29B 109.0 . .
C32 C29 H29B 109.0 2_666 .
H29A C29 H29B 107.8 . .
C31 C30 C29 124.1(10) . .
C31 C30 Ni1 69.7(6) . .
C29 C30 Ni1 117.9(7) . .
C31 C30 H30 112.8 . .
C29 C30 H30 112.8 . .
Ni1 C30 H30 112.8 . .
C30 C31 C32 120.9(9) . .
C30 C31 Ni1 70.1(7) . .
C32 C31 Ni1 121.2(8) . .
C30 C31 H31 112.7 . .
C32 C31 H31 112.7 . .
Ni1 C31 H31 112.7 . .
C31 C32 C29 115.4(8) . 2_666
C31 C32 H32A 108.4 . .
C29 C32 H32A 108.4 2_666 .
C31 C32 H32B 108.4 . .
C29 C32 H32B 108.4 2_666 .
H32A C32 H32B 107.5 . .
C34 C33 C38 114.2(12) . .
C34 C33 C39 122.7(13) . .
C38 C33 C39 123.0(14) . .
C35 C34 C33 124.2(14) . .
C35 C34 H34 117.9 . .
C33 C34 H34 117.9 . .
C34 C35 C36 119.2(14) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C37 C36 C35 119.3(13) . .
C37 C36 H36 120.4 . .
C35 C36 H36 120.4 . .
C38 C37 C36 121.4(15) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C33 121.8(16) . .
C37 C38 H38 119.1 . .
C33 C38 H38 119.1 . .
C33 C39 H39A 109.5 . .
C33 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C33 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C42 C40 C41 120.0(12) 2_565 .
C42 C40 H40 120.0 2_565 .
C41 C40 H40 120.0 . .
C43 C41 C40 113.9(18) . .
C43 C41 C42 125.4(18) . .
C40 C41 C42 120.3(13) . .
C40 C42 C41 119.6(13) 2_565 .
C40 C42 H42 120.2 2_565 .
C41 C42 H42 120.2 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C31 2.023(12) .
Ni1 C30 2.028(9) .
Ni1 P1 2.138(3) .
Ni1 P2 2.141(3) .
P1 O4 1.664(7) .
P1 C9 1.853(11) .
P1 C2 1.864(11) .
P2 O8 1.640(7) .
P2 C27 1.832(11) .
P2 C20 1.877(9) .
O1 C7 1.428(12) .
O1 C2 1.448(10) .
O2 C4 1.437(12) .
O2 C9 1.444(13) .
O3 C4 1.412(10) .
O3 C7 1.427(14) .
O4 C11 1.438(12) .
O5 C25 1.431(12) .
O5 C20 1.448(13) .
O6 C27 1.445(12) .
O6 C22 1.446(11) .
O7 C22 1.426(13) .
O7 C25 1.437(12) .
O8 C18 1.420(10) .
C1 C2 1.532(14) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.480(16) .
C3 C4 1.525(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.496(15) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.503(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.478(13) .
C8 C9 1.531(12) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.524(13) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.475(15) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.406(14) .
C12 C17 1.414(14) .
C13 C14 1.369(15) .
C13 H13 0.9500 .
C14 C15 1.388(15) .
C14 H14 0.9500 .
C15 C16 1.393(14) .
C15 H15 0.9500 .
C16 C17 1.337(15) .
C16 H16 0.9500 .
C17 C18 1.533(14) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.501(13) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.494(14) .
C21 C22 1.496(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.498(13) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.510(16) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.529(13) .
C26 C27 1.523(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.513(13) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.490(13) .
C29 C32 1.575(16) 2_666
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.395(13) .
C30 H30 1.0000 .
C31 C32 1.472(14) .
C31 H31 1.0000 .
C32 C29 1.575(16) 2_666
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.397(19) .
C33 C38 1.42(2) .
C33 C39 1.509(14) .
C34 C35 1.329(14) .
C34 H34 0.9500 .
C35 C36 1.394(18) .
C35 H35 0.9500 .
C36 C37 1.352(18) .
C36 H36 0.9500 .
C37 C38 1.339(16) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C42 1.364(15) 2_565
C40 C41 1.380(17) .
C40 H40 0.9500 .
C41 C43 1.36(2) .
C41 C42 1.395(19) .
C42 C40 1.364(15) 2_565
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
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
C31 Ni1 P1 O4 177.3(4) . .
C30 Ni1 P1 O4 178.5(6) . .
P2 Ni1 P1 O4 -9.0(3) . .
C31 Ni1 P1 C9 49.2(6) . .
C30 Ni1 P1 C9 50.3(7) . .
P2 Ni1 P1 C9 -137.1(5) . .
C31 Ni1 P1 C2 -66.4(6) . .
C30 Ni1 P1 C2 -65.3(7) . .
P2 Ni1 P1 C2 107.2(5) . .
C31 Ni1 P2 O8 170.8(6) . .
C30 Ni1 P2 O8 176.4(4) . .
P1 Ni1 P2 O8 1.1(3) . .
C31 Ni1 P2 C27 -68.6(7) . .
C30 Ni1 P2 C27 -62.9(5) . .
P1 Ni1 P2 C27 121.7(4) . .
C31 Ni1 P2 C20 45.9(7) . .
C30 Ni1 P2 C20 51.6(5) . .
P1 Ni1 P2 C20 -123.7(4) . .
C9 P1 O4 C11 88.6(7) . .
C2 P1 O4 C11 -178.2(6) . .
Ni1 P1 O4 C11 -50.7(7) . .
C27 P2 O8 C18 172.5(7) . .
C20 P2 O8 C18 78.7(7) . .
Ni1 P2 O8 C18 -53.5(7) . .
C7 O1 C2 C3 53.5(11) . .
C7 O1 C2 C1 172.7(9) . .
C7 O1 C2 P1 -66.5(10) . .
O4 P1 C2 O1 -41.4(8) . .
C9 P1 C2 O1 59.0(8) . .
Ni1 P1 C2 O1 -168.4(6) . .
O4 P1 C2 C3 -162.2(6) . .
C9 P1 C2 C3 -61.8(7) . .
Ni1 P1 C2 C3 70.7(7) . .
O4 P1 C2 C1 74.6(8) . .
C9 P1 C2 C1 175.0(9) . .
Ni1 P1 C2 C1 -52.5(9) . .
O1 C2 C3 C4 -52.3(11) . .
C1 C2 C3 C4 -166.8(8) . .
P1 C2 C3 C4 69.7(8) . .
C7 O3 C4 O2 60.6(11) . .
C7 O3 C4 C5 175.7(8) . .
C7 O3 C4 C3 -60.3(11) . .
C9 O2 C4 O3 -57.5(10) . .
C9 O2 C4 C5 -173.2(6) . .
C9 O2 C4 C3 61.5(10) . .
C2 C3 C4 O3 56.0(11) . .
C2 C3 C4 O2 -63.9(11) . .
C2 C3 C4 C5 175.6(8) . .
C4 O3 C7 O1 60.6(10) . .
C4 O3 C7 C8 -61.6(9) . .
C4 O3 C7 C6 174.8(8) . .
C2 O1 C7 O3 -56.3(10) . .
C2 O1 C7 C8 62.8(12) . .
C2 O1 C7 C6 -170.8(9) . .
O3 C7 C8 C9 58.3(10) . .
O1 C7 C8 C9 -62.2(13) . .
C6 C7 C8 C9 176.5(10) . .
C4 O2 C9 C10 173.0(6) . .
C4 O2 C9 C8 53.7(9) . .
C4 O2 C9 P1 -65.6(7) . .
C7 C8 C9 O2 -54.3(11) . .
C7 C8 C9 C10 -169.6(10) . .
C7 C8 C9 P1 66.1(11) . .
O4 P1 C9 O2 156.4(6) . .
C2 P1 C9 O2 59.1(7) . .
Ni1 P1 C9 O2 -68.6(7) . .
O4 P1 C9 C10 -85.6(8) . .
C2 P1 C9 C10 177.1(8) . .
Ni1 P1 C9 C10 49.5(10) . .
O4 P1 C9 C8 38.9(8) . .
C2 P1 C9 C8 -58.3(8) . .
Ni1 P1 C9 C8 174.0(6) . .
P1 O4 C11 C12 152.2(6) . .
O4 C11 C12 C13 115.2(10) . .
O4 C11 C12 C17 -62.4(11) . .
C17 C12 C13 C14 3.8(15) . .
C11 C12 C13 C14 -174.0(10) . .
C12 C13 C14 C15 -1.8(17) . .
C13 C14 C15 C16 0.1(15) . .
C14 C15 C16 C17 -0.5(15) . .
C15 C16 C17 C12 2.7(16) . .
C15 C16 C17 C18 -179.2(9) . .
C13 C12 C17 C16 -4.2(15) . .
C11 C12 C17 C16 173.5(10) . .
C13 C12 C17 C18 177.7(9) . .
C11 C12 C17 C18 -4.6(14) . .
P2 O8 C18 C17 145.8(8) . .
C16 C17 C18 O8 121.7(10) . .
C12 C17 C18 O8 -60.2(12) . .
C25 O5 C20 C21 -50.6(10) . .
C25 O5 C20 C19 -171.8(7) . .
C25 O5 C20 P2 66.8(8) . .
O8 P2 C20 O5 37.8(7) . .
C27 P2 C20 O5 -57.6(8) . .
Ni1 P2 C20 O5 171.9(5) . .
O8 P2 C20 C21 154.7(8) . .
C27 P2 C20 C21 59.4(9) . .
Ni1 P2 C20 C21 -71.2(8) . .
O8 P2 C20 C19 -79.5(9) . .
C27 P2 C20 C19 -174.9(9) . .
Ni1 P2 C20 C19 54.6(10) . .
O5 C20 C21 C22 51.5(11) . .
C19 C20 C21 C22 168.1(9) . .
P2 C20 C21 C22 -66.6(11) . .
C25 O7 C22 O6 -62.6(10) . .
C25 O7 C22 C21 59.1(10) . .
C25 O7 C22 C23 -175.4(8) . .
C27 O6 C22 O7 59.9(11) . .
C27 O6 C22 C21 -59.9(13) . .
C27 O6 C22 C23 173.8(9) . .
C20 C21 C22 O7 -57.5(10) . .
C20 C21 C22 O6 61.7(13) . .
C20 C21 C22 C23 -177.7(9) . .
C20 O5 C25 O7 53.7(10) . .
C20 O5 C25 C24 170.6(7) . .
C20 O5 C25 C26 -63.1(11) . .
C22 O7 C25 O5 -56.8(11) . .
C22 O7 C25 C24 -175.6(9) . .
C22 O7 C25 C26 63.8(11) . .
O5 C25 C26 C27 58.8(11) . .
O7 C25 C26 C27 -61.1(11) . .
C24 C25 C26 C27 -177.1(8) . .
C22 O6 C27 C28 -173.5(9) . .
C22 O6 C27 C26 -57.2(11) . .
C22 O6 C27 P2 64.8(10) . .
C25 C26 C27 O6 57.2(11) . .
C25 C26 C27 C28 168.7(8) . .
C25 C26 C27 P2 -64.7(9) . .
O8 P2 C27 O6 -160.2(7) . .
C20 P2 C27 O6 -58.8(8) . .
Ni1 P2 C27 O6 67.6(7) . .
O8 P2 C27 C28 83.5(9) . .
C20 P2 C27 C28 -175.1(9) . .
Ni1 P2 C27 C28 -48.7(10) . .
O8 P2 C27 C26 -41.9(6) . .
C20 P2 C27 C26 59.5(7) . .
Ni1 P2 C27 C26 -174.1(5) . .
C32 C29 C30 C31 75.9(13) 2_666 .
C32 C29 C30 Ni1 159.2(7) 2_666 .
P1 Ni1 C30 C31 -1.7(9) . .
P2 Ni1 C30 C31 -174.7(6) . .
C31 Ni1 C30 C29 -118.7(11) . .
P1 Ni1 C30 C29 -120.4(7) . .
P2 Ni1 C30 C29 66.6(8) . .
C29 C30 C31 C32 -4.6(17) . .
Ni1 C30 C31 C32 -115.2(10) . .
C29 C30 C31 Ni1 110.6(10) . .
P1 Ni1 C31 C30 179.0(6) . .
P2 Ni1 C31 C30 8.6(9) . .
C30 Ni1 C31 C32 114.8(11) . .
P1 Ni1 C31 C32 -66.2(8) . .
P2 Ni1 C31 C32 123.4(7) . .
C30 C31 C32 C29 -70.8(15) . 2_666
Ni1 C31 C32 C29 -154.9(8) . 2_666
C38 C33 C34 C35 0.5(18) . .
C39 C33 C34 C35 -177.0(10) . .
C33 C34 C35 C36 0.1(18) . .
C34 C35 C36 C37 0.5(19) . .
C35 C36 C37 C38 -2(2) . .
C36 C37 C38 C33 3(2) . .
C34 C33 C38 C37 -1.9(19) . .
C39 C33 C38 C37 175.6(12) . .
C42 C40 C41 C43 -174.1(15) 2_565 .
C42 C40 C41 C42 -1(2) 2_565 .
C43 C41 C42 C40 173.3(16) . 2_565
C40 C41 C42 C40 1(2) . 2_565
