#------------------------------------------------------------------------------
#$Date: 2017-01-01 01:00:16 +0200 (Sun, 01 Jan 2017) $
#$Revision: 189519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/39/4513993.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_4513993
loop_
_publ_author_name
'Dey, Aniruddha'
'Sasmal, Sheuli'
'Seth, Kapileswar'
'Lahiri, Goutam Kumar'
'Maiti, Debabrata'
_publ_section_title
;
 Nickel-Catalyzed Deamidative Step-Down Reduction of Amides to Aromatic
 Hydrocarbons
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              433
_journal_paper_doi               10.1021/acscatal.6b03040
_journal_year                    2016
_chemical_formula_moiety         'C30 H30 Ni O2 P2'
_chemical_formula_sum            'C30 H30 Ni O2 P2'
_chemical_formula_weight         543.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_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
_audit_creation_date             2016-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4310(16)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.9022(3)
_cell_length_b                   9.9937(2)
_cell_length_c                   43.3265(7)
_cell_measurement_reflns_used    17877
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0090
_cell_measurement_theta_min      2.1430
_cell_volume                     8181.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -110.00  44.00   0.50    8.00    --  -20.00   0.00 108.00  308
  2  ω    -64.00   7.00   0.50    8.00    --  -20.00 -72.00  36.00  142
  3  ω    -30.00   0.00   0.50    8.00    --  -20.00   0.00-180.00   60
  4  ω   -110.00  40.00   0.50    8.00    --  -20.00   0.00  36.00  300
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224769000
_diffrn_orient_matrix_UB_12      -0.0231873000
_diffrn_orient_matrix_UB_13      0.0117261000
_diffrn_orient_matrix_UB_21      -0.0288495000
_diffrn_orient_matrix_UB_22      -0.0015996000
_diffrn_orient_matrix_UB_23      -0.0107835000
_diffrn_orient_matrix_UB_31      0.0084504000
_diffrn_orient_matrix_UB_32      -0.0670718000
_diffrn_orient_matrix_UB_33      -0.0037856000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            30608
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.881
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.724
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0780P)²+1.0430P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6244
_reflns_number_total             7198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs6b03040_si_002.cif
_cod_data_source_block           dm-snn-l2-56-1_mo
_cod_original_cell_volume        8182.0(3)
_cod_database_code               4513993
_shelxl_version_number           2012-9
_chemical_oxdiff_formula         'C90 Ni3 O6 P6'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 89.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.14
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00c,H00d), C00G(H00e,H00f), C00U(H00n,H00u)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00F(H00k), C00I(H00I), C00K(H00l),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C01A(H01i), C01B(H01d), C01C(H01e), C01F(H01j), C01G(H01k), C01H(H01l)
2.c Idealised Me refined as rotating group:
 C00L(H00g,H00h,H00j), C012(H01a,H01b,H01c), C019(H01f,H01g,H01h)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni01 Ni 0.58131(2) 0.10937(3) 0.66688(2) 0.02132(13) Uani 1 1 d . . .
Ni02 Ni 0.2500 0.37880(4) 0.5000 0.02163(14) Uani 1 2 d S T P
P003 P 0.53638(3) 0.22310(6) 0.70563(2) 0.02135(16) Uani 1 1 d . . .
P004 P 0.50677(3) 0.16496(6) 0.62866(2) 0.02045(16) Uani 1 1 d . . .
P005 P 0.22693(3) 0.51346(6) 0.53878(2) 0.02186(17) Uani 1 1 d . . .
O006 O 0.72267(11) 0.1971(2) 0.65033(6) 0.0544(6) Uani 1 1 d . . .
O007 O 0.58943(12) -0.17526(19) 0.68133(6) 0.0553(6) Uani 1 1 d . . .
O008 O 0.37048(12) 0.2174(2) 0.52058(5) 0.0554(6) Uani 1 1 d . . .
C009 C 0.55888(13) 0.5584(2) 0.61852(6) 0.0293(6) Uani 1 1 d . . .
H009 H 0.6018 0.6074 0.6174 0.035 Uiso 1 1 calc R . .
C00A C 0.53842(14) 0.2093(2) 0.77102(6) 0.0253(5) Uani 1 1 d . . .
H00A H 0.4898 0.2335 0.7697 0.030 Uiso 1 1 calc R . .
C00B C 0.56061(13) 0.4207(2) 0.62143(6) 0.0250(5) Uani 1 1 d . . .
H00B H 0.6049 0.3758 0.6223 0.030 Uiso 1 1 calc R . .
C00C C 0.54158(13) 0.4074(2) 0.70454(6) 0.0247(5) Uani 1 1 d . . .
H00C H 0.5130 0.4404 0.6867 0.030 Uiso 1 1 calc R . .
H00D H 0.5207 0.4439 0.7235 0.030 Uiso 1 1 calc R . .
C00D C 0.23578(12) 0.4364(2) 0.57726(5) 0.0235(5) Uani 1 1 d . . .
C00E C 0.57602(13) 0.1912(2) 0.74398(6) 0.0230(5) Uani 1 1 d . . .
C00F C 0.23474(13) 0.2975(3) 0.57986(6) 0.0277(6) Uani 1 1 d . . .
H00K H 0.2324 0.2445 0.5617 0.033 Uiso 1 1 calc R . .
C00G C 0.41413(13) 0.1099(2) 0.62946(6) 0.0250(5) Uani 1 1 d . . .
H00E H 0.3914 0.1509 0.6475 0.030 Uiso 1 1 calc R . .
H00F H 0.3890 0.1425 0.6106 0.030 Uiso 1 1 calc R . .
C00H C 0.44209(12) 0.1932(2) 0.71140(5) 0.0221(5) Uani 1 1 d . . .
C00I C 0.49481(14) 0.6247(2) 0.61724(6) 0.0291(6) Uani 1 1 d . . .
H00I H 0.4935 0.7193 0.6152 0.035 Uiso 1 1 calc R . .
C00J C 0.53250(13) 0.1080(2) 0.59027(6) 0.0225(5) Uani 1 1 d . . .
C00K C 0.24084(13) 0.5125(3) 0.60424(6) 0.0281(6) Uani 1 1 d . . .
H00L H 0.2420 0.6074 0.6030 0.034 Uiso 1 1 calc R . .
C00L C 0.61686(14) 0.4593(2) 0.70210(6) 0.0339(6) Uani 1 1 d . . .
H00G H 0.6385 0.4209 0.6838 0.051 Uiso 1 1 calc GR . .
H00H H 0.6445 0.4333 0.7206 0.051 Uiso 1 1 calc GR . .
H00J H 0.6161 0.5570 0.7003 0.051 Uiso 1 1 calc GR . .
C00M C 0.41848(14) 0.0603(2) 0.71198(6) 0.0294(6) Uani 1 1 d . . .
H00M H 0.4518 -0.0104 0.7105 0.035 Uiso 1 1 calc R . .
C00N C 0.49818(12) 0.3464(2) 0.62304(5) 0.0210(5) Uani 1 1 d . . .
C00O C 0.43383(13) 0.4148(2) 0.62180(6) 0.0281(6) Uani 1 1 d . . .
H00O H 0.3906 0.3666 0.6229 0.034 Uiso 1 1 calc R . .
C00P C 0.64711(14) 0.1538(2) 0.74636(6) 0.0314(6) Uani 1 1 d . . .
H00P H 0.6731 0.1386 0.7282 0.038 Uiso 1 1 calc R . .
C00Q C 0.39149(14) 0.2942(2) 0.71398(6) 0.0304(6) Uani 1 1 d . . .
H00Q H 0.4059 0.3853 0.7140 0.036 Uiso 1 1 calc R . .
C00R C 0.57404(15) -0.0063(3) 0.58750(6) 0.0338(6) Uani 1 1 d . . .
H00R H 0.5899 -0.0527 0.6055 0.041 Uiso 1 1 calc R . .
C00S C 0.57129(15) 0.1923(2) 0.79974(6) 0.0308(6) Uani 1 1 d . . .
H00S H 0.5451 0.2044 0.8180 0.037 Uiso 1 1 calc R . .
C00T C 0.51070(13) 0.1745(2) 0.56333(6) 0.0265(6) Uani 1 1 d . . .
H00T H 0.4819 0.2520 0.5647 0.032 Uiso 1 1 calc R . .
C00U C 0.13769(13) 0.5858(3) 0.54011(6) 0.0298(6) Uani 1 1 d . . .
H00N H 0.1329 0.6343 0.5599 0.036 Uiso 1 1 calc R . .
H00U H 0.1318 0.6517 0.5232 0.036 Uiso 1 1 calc R . .
C00V C 0.28447(14) 0.6604(2) 0.54297(6) 0.0277(6) Uani 1 1 d . . .
C00W C 0.67998(15) 0.1387(3) 0.77532(7) 0.0368(7) Uani 1 1 d . . .
H00W H 0.7286 0.1152 0.7768 0.044 Uiso 1 1 calc R . .
C00X C 0.64205(16) 0.1578(2) 0.80186(7) 0.0371(7) Uani 1 1 d . . .
H00X H 0.6646 0.1472 0.8215 0.044 Uiso 1 1 calc R . .
C00Y C 0.25946(17) 0.7917(3) 0.54333(8) 0.0483(8) Uani 1 1 d . . .
H00Y H 0.2100 0.8088 0.5423 0.058 Uiso 1 1 calc R . .
C00Z C 0.34762(15) 0.0302(3) 0.71474(6) 0.0346(6) Uani 1 1 d . . .
H00Z H 0.3328 -0.0606 0.7151 0.042 Uiso 1 1 calc R . .
C010 C 0.43288(14) 0.5530(2) 0.61898(6) 0.0319(6) Uani 1 1 d . . .
H010 H 0.3888 0.5989 0.6182 0.038 Uiso 1 1 calc R . .
C011 C 0.24182(13) 0.3120(3) 0.63513(7) 0.0361(7) Uani 1 1 d . . .
H011 H 0.2435 0.2700 0.6548 0.043 Uiso 1 1 calc R . .
C012 C 0.40600(15) -0.0420(2) 0.63131(6) 0.0338(6) Uani 1 1 d . . .
H01A H 0.4245 -0.0830 0.6126 0.051 Uiso 1 1 calc GR . .
H01B H 0.3558 -0.0648 0.6331 0.051 Uiso 1 1 calc GR . .
H01C H 0.4324 -0.0757 0.6494 0.051 Uiso 1 1 calc GR . .
C013 C 0.29805(15) 0.1311(3) 0.71695(6) 0.0367(7) Uani 1 1 d . . .
H013 H 0.2493 0.1103 0.7187 0.044 Uiso 1 1 calc R . .
C014 C 0.32031(14) 0.2626(3) 0.71656(7) 0.0377(7) Uani 1 1 d . . .
H014 H 0.2865 0.3324 0.7181 0.045 Uiso 1 1 calc R . .
C015 C 0.59238(16) -0.0529(3) 0.55876(7) 0.0425(7) Uani 1 1 d . . .
H015 H 0.6196 -0.1323 0.5572 0.051 Uiso 1 1 calc R . .
C016 C 0.24418(13) 0.4498(3) 0.63295(6) 0.0343(6) Uani 1 1 d . . .
H016 H 0.2481 0.5023 0.6512 0.041 Uiso 1 1 calc R . .
C017 C 0.23700(14) 0.2349(3) 0.60843(6) 0.0340(6) Uani 1 1 d . . .
H017 H 0.2353 0.1401 0.6098 0.041 Uiso 1 1 calc R . .
C018 C 0.66660(14) 0.1650(3) 0.65709(6) 0.0311(6) Uani 1 1 d . . .
C019 C 0.07889(14) 0.4814(3) 0.53715(7) 0.0400(7) Uani 1 1 d . . .
H01F H 0.0788 0.4424 0.5164 0.060 Uiso 1 1 calc GR . .
H01G H 0.0331 0.5240 0.5406 0.060 Uiso 1 1 calc GR . .
H01H H 0.0871 0.4107 0.5525 0.060 Uiso 1 1 calc GR . .
C01A C 0.35683(14) 0.6399(3) 0.54467(6) 0.0339(6) Uani 1 1 d . . .
H01I H 0.3747 0.5511 0.5444 0.041 Uiso 1 1 calc R . .
C01B C 0.53041(14) 0.1292(2) 0.53477(6) 0.0303(6) Uani 1 1 d . . .
H01D H 0.5157 0.1765 0.5167 0.036 Uiso 1 1 calc R . .
C01C C 0.57137(15) 0.0155(3) 0.53225(6) 0.0362(7) Uani 1 1 d . . .
H01E H 0.5850 -0.0155 0.5125 0.043 Uiso 1 1 calc R . .
C01D C 0.58308(13) -0.0636(3) 0.67572(6) 0.0306(6) Uani 1 1 d . . .
C01E C 0.32372(14) 0.2821(3) 0.51169(6) 0.0320(6) Uani 1 1 d . . .
C01F C 0.40405(16) 0.7470(3) 0.54678(6) 0.0425(8) Uani 1 1 d . . .
H01J H 0.4536 0.7308 0.5481 0.051 Uiso 1 1 calc R . .
C01G C 0.3072(2) 0.8974(3) 0.54526(9) 0.0603(10) Uani 1 1 d . . .
H01K H 0.2899 0.9866 0.5454 0.072 Uiso 1 1 calc R . .
C01H C 0.3790(2) 0.8750(3) 0.54695(7) 0.0494(9) Uani 1 1 d . . .
H01L H 0.4109 0.9483 0.5482 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'
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'
H H 0.0000 0.0000 '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
P003 Ni01 P004 100.89(2) . .
C018 Ni01 P003 112.96(9) . .
C018 Ni01 P004 107.96(8) . .
C018 Ni01 C01D 110.29(12) . .
C01D Ni01 P003 110.03(9) . .
C01D Ni01 P004 114.48(9) . .
P005 Ni02 P005 104.76(4) 2_556 .
C01E Ni02 P005 112.60(9) . 2_556
C01E Ni02 P005 106.63(9) . .
C01E Ni02 P005 106.64(9) 2_556 2_556
C01E Ni02 P005 112.60(9) 2_556 .
C01E Ni02 C01E 113.37(18) . 2_556
C00C P003 Ni01 118.12(9) . .
C00E P003 Ni01 116.24(8) . .
C00E P003 C00C 100.13(10) . .
C00H P003 Ni01 114.39(8) . .
C00H P003 C00C 102.66(11) . .
C00H P003 C00E 103.01(11) . .
C00G P004 Ni01 119.92(8) . .
C00J P004 Ni01 114.91(8) . .
C00J P004 C00G 101.46(11) . .
C00J P004 C00N 102.17(11) . .
C00N P004 Ni01 113.50(7) . .
C00N P004 C00G 102.55(10) . .
C00D P005 Ni02 114.81(8) . .
C00U P005 Ni02 117.61(8) . .
C00U P005 C00D 101.48(11) . .
C00V P005 Ni02 115.87(9) . .
C00V P005 C00D 101.84(11) . .
C00V P005 C00U 102.96(12) . .
C00B C009 H009 120.0 . .
C00I C009 H009 120.0 . .
C00I C009 C00B 120.0(2) . .
C00E C00A H00A 119.7 . .
C00S C00A H00A 119.7 . .
C00S C00A C00E 120.7(2) . .
C009 C00B H00B 119.5 . .
C009 C00B C00N 121.0(2) . .
C00N C00B H00B 119.5 . .
P003 C00C H00C 109.0 . .
P003 C00C H00D 109.0 . .
H00C C00C H00D 107.8 . .
C00L C00C P003 113.13(17) . .
C00L C00C H00C 109.0 . .
C00L C00C H00D 109.0 . .
C00F C00D P005 119.30(18) . .
C00F C00D C00K 118.4(2) . .
C00K C00D P005 122.21(19) . .
C00A C00E P003 122.18(18) . .
C00P C00E P003 119.0(2) . .
C00P C00E C00A 118.8(2) . .
C00D C00F H00K 119.3 . .
C017 C00F C00D 121.4(2) . .
C017 C00F H00K 119.3 . .
P004 C00G H00E 108.9 . .
P004 C00G H00F 108.9 . .
H00E C00G H00F 107.7 . .
C012 C00G P004 113.33(17) . .
C012 C00G H00E 108.9 . .
C012 C00G H00F 108.9 . .
C00M C00H P003 117.95(18) . .
C00Q C00H P003 124.33(19) . .
C00Q C00H C00M 117.7(2) . .
C009 C00I H00I 120.2 . .
C010 C00I C009 119.7(2) . .
C010 C00I H00I 120.2 . .
C00R C00J P004 119.68(18) . .
C00R C00J C00T 118.3(2) . .
C00T C00J P004 122.05(18) . .
C00D C00K H00L 119.9 . .
C016 C00K C00D 120.2(2) . .
C016 C00K H00L 119.9 . .
C00C C00L H00G 109.5 . .
C00C C00L H00H 109.5 . .
C00C C00L H00J 109.5 . .
H00G C00L H00H 109.5 . .
H00G C00L H00J 109.5 . .
H00H C00L H00J 109.5 . .
C00H C00M H00M 119.4 . .
C00Z C00M C00H 121.2(2) . .
C00Z C00M H00M 119.4 . .
C00B C00N P004 117.33(17) . .
C00O C00N P004 124.26(19) . .
C00O C00N C00B 118.3(2) . .
C00N C00O H00O 120.0 . .
C010 C00O C00N 120.0(2) . .
C010 C00O H00O 120.0 . .
C00E C00P H00P 119.9 . .
C00W C00P C00E 120.1(3) . .
C00W C00P H00P 119.9 . .
C00H C00Q H00Q 119.7 . .
C014 C00Q C00H 120.5(2) . .
C014 C00Q H00Q 119.7 . .
C00J C00R H00R 119.7 . .
C015 C00R C00J 120.6(2) . .
C015 C00R H00R 119.7 . .
C00A C00S H00S 120.0 . .
C00X C00S C00A 120.1(3) . .
C00X C00S H00S 120.0 . .
C00J C00T H00T 119.5 . .
C01B C00T C00J 120.9(2) . .
C01B C00T H00T 119.5 . .
P005 C00U H00N 108.9 . .
P005 C00U H00U 108.9 . .
H00N C00U H00U 107.7 . .
C019 C00U P005 113.24(18) . .
C019 C00U H00N 108.9 . .
C019 C00U H00U 108.9 . .
C00Y C00V P005 123.6(2) . .
C01A C00V P005 118.02(19) . .
C01A C00V C00Y 118.3(2) . .
C00P C00W H00W 119.9 . .
C00X C00W C00P 120.3(3) . .
C00X C00W H00W 119.9 . .
C00S C00X C00W 120.0(2) . .
C00S C00X H00X 120.0 . .
C00W C00X H00X 120.0 . .
C00V C00Y H00Y 120.1 . .
C01G C00Y C00V 119.7(3) . .
C01G C00Y H00Y 120.1 . .
C00M C00Z H00Z 119.7 . .
C00M C00Z C013 120.5(3) . .
C013 C00Z H00Z 119.7 . .
C00I C010 C00O 120.9(2) . .
C00I C010 H010 119.5 . .
C00O C010 H010 119.5 . .
C016 C011 H011 120.1 . .
C016 C011 C017 119.8(3) . .
C017 C011 H011 120.1 . .
C00G C012 H01A 109.5 . .
C00G C012 H01B 109.5 . .
C00G C012 H01C 109.5 . .
H01A C012 H01B 109.5 . .
H01A C012 H01C 109.5 . .
H01B C012 H01C 109.5 . .
C00Z C013 H013 120.4 . .
C014 C013 C00Z 119.1(3) . .
C014 C013 H013 120.4 . .
C00Q C014 H014 119.5 . .
C013 C014 C00Q 120.9(2) . .
C013 C014 H014 119.5 . .
C00R C015 H015 119.7 . .
C00R C015 C01C 120.5(3) . .
C01C C015 H015 119.7 . .
C00K C016 H016 119.7 . .
C011 C016 C00K 120.6(3) . .
C011 C016 H016 119.7 . .
C00F C017 C011 119.5(3) . .
C00F C017 H017 120.2 . .
C011 C017 H017 120.2 . .
O006 C018 Ni01 177.7(3) . .
C00U C019 H01F 109.5 . .
C00U C019 H01G 109.5 . .
C00U C019 H01H 109.5 . .
H01F C019 H01G 109.5 . .
H01F C019 H01H 109.5 . .
H01G C019 H01H 109.5 . .
C00V C01A H01I 119.3 . .
C00V C01A C01F 121.3(3) . .
C01F C01A H01I 119.3 . .
C00T C01B H01D 119.8 . .
C00T C01B C01C 120.4(2) . .
C01C C01B H01D 119.8 . .
C015 C01C H01E 120.3 . .
C01B C01C C015 119.3(3) . .
C01B C01C H01E 120.3 . .
O007 C01D Ni01 175.1(2) . .
O008 C01E Ni02 176.9(3) . .
C01A C01F H01J 120.1 . .
C01H C01F C01A 119.9(3) . .
C01H C01F H01J 120.1 . .
C00Y C01G H01K 119.4 . .
C01H C01G C00Y 121.2(3) . .
C01H C01G H01K 119.4 . .
C01F C01H C01G 119.6(3) . .
C01F C01H H01L 120.2 . .
C01G C01H H01L 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni01 P003 2.2143(7) .
Ni01 P004 2.2180(6) .
Ni01 C018 1.767(3) .
Ni01 C01D 1.771(3) .
Ni02 P005 2.2046(7) 2_556
Ni02 P005 2.2046(7) .
Ni02 C01E 1.760(3) .
Ni02 C01E 1.760(3) 2_556
P003 C00C 1.845(2) .
P003 C00E 1.834(2) .
P003 C00H 1.831(2) .
P004 C00G 1.837(3) .
P004 C00J 1.835(3) .
P004 C00N 1.836(2) .
P005 C00D 1.841(2) .
P005 C00U 1.838(3) .
P005 C00V 1.834(3) .
O006 C018 1.152(3) .
O007 C01D 1.148(3) .
O008 C01E 1.153(3) .
C009 H009 0.9500 .
C009 C00B 1.383(3) .
C009 C00I 1.380(4) .
C00A H00A 0.9500 .
C00A C00E 1.397(3) .
C00A C00S 1.387(3) .
C00B H00B 0.9500 .
C00B C00N 1.397(3) .
C00C H00C 0.9900 .
C00C H00D 0.9900 .
C00C C00L 1.521(4) .
C00D C00F 1.393(3) .
C00D C00K 1.396(3) .
C00E C00P 1.396(3) .
C00F H00K 0.9500 .
C00F C017 1.387(4) .
C00G H00E 0.9900 .
C00G H00F 0.9900 .
C00G C012 1.528(3) .
C00H C00M 1.402(3) .
C00H C00Q 1.397(3) .
C00I H00I 0.9500 .
C00I C010 1.376(4) .
C00J C00R 1.393(3) .
C00J C00T 1.396(3) .
C00K H00L 0.9500 .
C00K C016 1.393(4) .
C00L H00G 0.9800 .
C00L H00H 0.9800 .
C00L H00J 0.9800 .
C00M H00M 0.9500 .
C00M C00Z 1.381(4) .
C00N C00O 1.395(3) .
C00O H00O 0.9500 .
C00O C010 1.387(4) .
C00P H00P 0.9500 .
C00P C00W 1.394(4) .
C00Q H00Q 0.9500 .
C00Q C014 1.389(4) .
C00R H00R 0.9500 .
C00R C015 1.381(4) .
C00S H00S 0.9500 .
C00S C00X 1.382(4) .
C00T H00T 0.9500 .
C00T C01B 1.378(4) .
C00U H00N 0.9900 .
C00U H00U 0.9900 .
C00U C019 1.528(4) .
C00V C00Y 1.395(4) .
C00V C01A 1.383(4) .
C00W H00W 0.9500 .
C00W C00X 1.384(4) .
C00X H00X 0.9500 .
C00Y H00Y 0.9500 .
C00Y C01G 1.390(4) .
C00Z H00Z 0.9500 .
C00Z C013 1.382(4) .
C010 H010 0.9500 .
C011 H011 0.9500 .
C011 C016 1.381(4) .
C011 C017 1.391(4) .
C012 H01A 0.9800 .
C012 H01B 0.9800 .
C012 H01C 0.9800 .
C013 H013 0.9500 .
C013 C014 1.379(4) .
C014 H014 0.9500 .
C015 H015 0.9500 .
C015 C01C 1.386(4) .
C016 H016 0.9500 .
C017 H017 0.9500 .
C019 H01F 0.9800 .
C019 H01G 0.9800 .
C019 H01H 0.9800 .
C01A H01I 0.9500 .
C01A C01F 1.395(4) .
C01B H01D 0.9500 .
C01B C01C 1.381(4) .
C01C H01E 0.9500 .
C01F H01J 0.9500 .
C01F C01H 1.365(4) .
C01G H01K 0.9500 .
C01G C01H 1.375(5) .
C01H H01L 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
Ni01 P003 C00C C00L -57.1(2)
Ni01 P003 C00E C00A -153.52(16)
Ni01 P003 C00E C00P 29.6(2)
Ni01 P003 C00H C00M 48.0(2)
Ni01 P003 C00H C00Q -129.18(19)
Ni01 P004 C00G C012 -57.9(2)
Ni01 P004 C00J C00R 27.6(2)
Ni01 P004 C00J C00T -153.59(18)
Ni01 P004 C00N C00B 49.0(2)
Ni01 P004 C00N C00O -127.74(19)
Ni02 P005 C00D C00F -19.0(2)
Ni02 P005 C00D C00K 163.51(17)
Ni02 P005 C00U C019 51.5(2)
Ni02 P005 C00V C00Y 123.6(2)
Ni02 P005 C00V C01A -53.8(2)
P003 C00E C00P C00W 175.19(19)
P003 C00H C00M C00Z -176.8(2)
P003 C00H C00Q C014 176.3(2)
P004 C00J C00R C015 178.3(2)
P004 C00J C00T C01B -179.61(19)
P004 C00N C00O C010 176.86(19)
P005 C00D C00F C017 -176.1(2)
P005 C00D C00K C016 177.03(19)
P005 C00V C00Y C01G -177.2(3)
P005 C00V C01A C01F 177.7(2)
C009 C00B C00N P004 -177.29(19)
C009 C00B C00N C00O -0.3(4)
C009 C00I C010 C00O -0.4(4)
C00A C00E C00P C00W -1.8(4)
C00A C00S C00X C00W -0.7(4)
C00B C009 C00I C010 0.2(4)
C00B C00N C00O C010 0.1(4)
C00C P003 C00E C00A 78.0(2)
C00C P003 C00E C00P -98.8(2)
C00C P003 C00H C00M 177.25(19)
C00C P003 C00H C00Q 0.0(2)
C00D P005 C00U C019 -74.6(2)
C00D P005 C00V C00Y -111.1(2)
C00D P005 C00V C01A 71.5(2)
C00D C00F C017 C011 -1.3(4)
C00D C00K C016 C011 -0.6(4)
C00E P003 C00C C00L 70.1(2)
C00E P003 C00H C00M -79.0(2)
C00E P003 C00H C00Q 103.7(2)
C00E C00A C00S C00X 0.4(4)
C00E C00P C00W C00X 1.4(4)
C00F C00D C00K C016 -0.5(3)
C00G P004 C00J C00R -103.4(2)
C00G P004 C00J C00T 75.5(2)
C00G P004 C00N C00B 179.87(19)
C00G P004 C00N C00O 3.1(2)
C00H P003 C00C C00L 176.00(18)
C00H P003 C00E C00A -27.6(2)
C00H P003 C00E C00P 155.51(19)
C00H C00M C00Z C013 0.1(4)
C00H C00Q C014 C013 0.7(4)
C00I C009 C00B C00N 0.1(4)
C00J P004 C00G C012 69.9(2)
C00J P004 C00N C00B -75.3(2)
C00J P004 C00N C00O 108.0(2)
C00J C00R C015 C01C 1.8(5)
C00J C00T C01B C01C 1.0(4)
C00K C00D C00F C017 1.5(3)
C00M C00H C00Q C014 -0.9(4)
C00M C00Z C013 C014 -0.4(4)
C00N P004 C00G C012 175.25(18)
C00N P004 C00J C00R 150.9(2)
C00N P004 C00J C00T -30.2(2)
C00N C00O C010 C00I 0.3(4)
C00P C00W C00X C00S -0.2(4)
C00Q C00H C00M C00Z 0.6(4)
C00R C00J C00T C01B -0.7(4)
C00R C015 C01C C01B -1.5(4)
C00S C00A C00E P003 -175.97(18)
C00S C00A C00E C00P 0.9(3)
C00T C00J C00R C015 -0.6(4)
C00T C01B C01C C015 0.1(4)
C00U P005 C00D C00F 109.0(2)
C00U P005 C00D C00K -68.5(2)
C00U P005 C00V C00Y -6.2(3)
C00U P005 C00V C01A 176.4(2)
C00V P005 C00D C00F -145.00(19)
C00V P005 C00D C00K 37.5(2)
C00V P005 C00U C019 -179.77(19)
C00V C00Y C01G C01H -0.3(5)
C00V C01A C01F C01H -0.5(4)
C00Y C00V C01A C01F 0.2(4)
C00Y C01G C01H C01F -0.1(5)
C00Z C013 C014 C00Q 0.0(4)
C016 C011 C017 C00F 0.1(4)
C017 C011 C016 C00K 0.8(4)
C01A C00V C00Y C01G 0.2(4)
C01A C01F C01H C01G 0.5(5)
