#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101205.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_7101205
loop_
_publ_author_name
'Dirk Walther'
'Reinald Fischer'
'Helmar Gorls'
'Jens Langer'
'Astrid Malassa'
'Gavin Vaughan'
_publ_section_title
;
A Key Step of the Formation of Acrylic Acid from CO₂ and
Ethylene: The Transformation of a Nickelalactone into a
Nickel-acrylate Complex
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b603540j
_journal_year                    2006
_chemical_formula_sum            'C104 H95 Ni2 O2 P7'
_chemical_formula_weight         1711.01
_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                103.947(3)
_cell_angle_beta                 95.888(3)
_cell_angle_gamma                113.132(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8923(5)
_cell_length_b                   16.8347(9)
_cell_length_c                   24.148(1)
_cell_measurement_temperature    183(2)
_cell_volume                     4915.7(4)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.2267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32946
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      green
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         21771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0854
_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)+(0.1308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                9129
_reflns_number_total             21771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603540j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C90 H79 Ni2 O2 P7, 2(C7 H8)'
_cod_database_code               7101205
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 0.49897(6) 0.28598(5) 0.17144(3) 0.0357(2) Uani 1 1 d .
Ni2 Ni 0.48189(6) 0.20737(5) 0.25098(4) 0.0364(2) Uani 1 1 d .
P1 P 0.39780(13) 0.28284(11) 0.23193(7) 0.0379(4) Uani 1 1 d .
O1 O 0.4658(3) 0.0951(3) 0.1865(2) 0.0439(11) Uani 1 1 d .
O2 O 0.4621(3) 0.1587(3) 0.11531(18) 0.0423(10) Uani 1 1 d .
C1 C 0.4121(8) -0.0128(7) 0.0361(5) 0.096(3) Uani 1 1 d .
H1A H 0.4114 0.0325 0.0193 0.115 Uiso 1 1 calc R
H1B H 0.3979 -0.0714 0.0117 0.115 Uiso 1 1 calc R
C2 C 0.4319(5) 0.0047(5) 0.0907(3) 0.0579(19) Uani 1 1 d .
H2A H 0.4318 -0.0426 0.1057 0.069 Uiso 1 1 calc R
C3 C 0.4556(5) 0.0931(4) 0.1340(3) 0.0431(16) Uani 1 1 d .
C4 C 0.4230(5) 0.3881(5) 0.2876(3) 0.0434(15) Uani 1 1 d .
C5 C 0.3807(6) 0.3888(5) 0.3372(3) 0.0578(19) Uani 1 1 d .
H5A H 0.3303 0.3335 0.3407 0.069 Uiso 1 1 calc R
C6 C 0.4115(7) 0.4700(6) 0.3822(4) 0.073(2) Uani 1 1 d .
H6A H 0.3838 0.4689 0.4166 0.087 Uiso 1 1 calc R
C7 C 0.4809(8) 0.5506(6) 0.3773(4) 0.076(2) Uani 1 1 d .
H7A H 0.5011 0.6056 0.4078 0.091 Uiso 1 1 calc R
C8 C 0.5223(7) 0.5514(5) 0.3264(4) 0.066(2) Uani 1 1 d .
H8A H 0.5695 0.6070 0.3217 0.079 Uiso 1 1 calc R
C9 C 0.4931(6) 0.4694(5) 0.2831(3) 0.0578(19) Uani 1 1 d .
H9A H 0.5228 0.4698 0.2494 0.069 Uiso 1 1 calc R
C10 C 0.2526(5) 0.2261(4) 0.2077(3) 0.0393(15) Uani 1 1 d .
C11 C 0.2066(5) 0.1378(5) 0.1673(3) 0.0458(16) Uani 1 1 d .
H11A H 0.2522 0.1113 0.1538 0.055 Uiso 1 1 calc R
C12 C 0.0979(5) 0.0896(5) 0.1473(3) 0.0559(19) Uani 1 1 d .
H12A H 0.0687 0.0305 0.1199 0.067 Uiso 1 1 calc R
C13 C 0.0300(6) 0.1278(7) 0.1673(4) 0.067(2) Uani 1 1 d .
H13A H -0.0457 0.0937 0.1551 0.081 Uiso 1 1 calc R
C14 C 0.0729(6) 0.2135(6) 0.2041(4) 0.069(2) Uani 1 1 d .
H14A H 0.0265 0.2398 0.2167 0.082 Uiso 1 1 calc R
C15 C 0.1837(5) 0.2643(5) 0.2241(3) 0.0567(19) Uani 1 1 d .
H15A H 0.2120 0.3251 0.2489 0.068 Uiso 1 1 calc R
P1A P 0.20578(14) -0.06910(13) 0.28548(9) 0.0489(5) Uani 1 1 d .
P2A P 0.38847(13) 0.12672(12) 0.30216(8) 0.0399(4) Uani 1 1 d .
C1A C 0.2777(5) 0.0232(4) 0.2539(3) 0.0455(16) Uani 1 1 d .
H1AA H 0.3055 -0.0026 0.2215 0.055 Uiso 1 1 calc R
H1AB H 0.2240 0.0404 0.2364 0.055 Uiso 1 1 calc R
C2A C 0.1876(5) -0.1686(5) 0.2261(3) 0.0490(17) Uani 1 1 d .
C3A C 0.2775(6) -0.1701(6) 0.2041(4) 0.063(2) Uani 1 1 d .
H3AA H 0.3452 -0.1188 0.2185 0.076 Uiso 1 1 calc R
C4A C 0.2667(6) -0.2469(6) 0.1612(4) 0.075(2) Uani 1 1 d .
H4AA H 0.3270 -0.2468 0.1459 0.089 Uiso 1 1 calc R
C5A C 0.1702(7) -0.3229(6) 0.1406(4) 0.078(3) Uani 1 1 d .
H5AA H 0.1636 -0.3748 0.1112 0.093 Uiso 1 1 calc R
C6A C 0.0828(6) -0.3227(6) 0.1634(5) 0.079(3) Uani 1 1 d .
H6AA H 0.0158 -0.3750 0.1503 0.094 Uiso 1 1 calc R
C7A C 0.0937(6) -0.2466(5) 0.2051(4) 0.065(2) Uani 1 1 d .
H7AA H 0.0328 -0.2478 0.2202 0.078 Uiso 1 1 calc R
C8A C 0.0696(5) -0.0758(5) 0.2749(3) 0.0518(18) Uani 1 1 d .
C9A C 0.0136(5) -0.0786(5) 0.2222(3) 0.0547(19) Uani 1 1 d .
H9AA H 0.0460 -0.0785 0.1895 0.066 Uiso 1 1 calc R
C10A C -0.0885(6) -0.0814(6) 0.2170(4) 0.068(2) Uani 1 1 d .
H10A H -0.1255 -0.0845 0.1806 0.082 Uiso 1 1 calc R
C11A C -0.1346(7) -0.0798(6) 0.2631(5) 0.085(3) Uani 1 1 d .
H11B H -0.2047 -0.0826 0.2591 0.102 Uiso 1 1 calc R
C12A C -0.0805(8) -0.0742(8) 0.3169(5) 0.096(3) Uani 1 1 d .
H12B H -0.1126 -0.0713 0.3498 0.115 Uiso 1 1 calc R
C13A C 0.0240(6) -0.0728(7) 0.3224(4) 0.079(3) Uani 1 1 d .
H13B H 0.0611 -0.0698 0.3587 0.095 Uiso 1 1 calc R
C14A C 0.4619(5) 0.0812(4) 0.3431(3) 0.0487(17) Uani 1 1 d .
C15A C 0.5331(5) 0.0551(5) 0.3157(4) 0.059(2) Uani 1 1 d .
H15B H 0.5389 0.0601 0.2777 0.071 Uiso 1 1 calc R
C16A C 0.5954(6) 0.0222(6) 0.3423(5) 0.077(3) Uani 1 1 d .
H16A H 0.6420 0.0034 0.3223 0.093 Uiso 1 1 calc R
C17A C 0.5900(7) 0.0168(6) 0.3973(5) 0.083(3) Uani 1 1 d .
H17A H 0.6348 -0.0031 0.4168 0.100 Uiso 1 1 calc R
C18A C 0.5186(7) 0.0407(6) 0.4241(4) 0.078(3) Uani 1 1 d .
H18A H 0.5130 0.0345 0.4619 0.094 Uiso 1 1 calc R
C19A C 0.4542(6) 0.0736(5) 0.3986(4) 0.060(2) Uani 1 1 d .
H19A H 0.4063 0.0903 0.4185 0.072 Uiso 1 1 calc R
C20A C 0.3251(5) 0.1741(5) 0.3553(3) 0.0488(17) Uani 1 1 d .
C21A C 0.2174(5) 0.1556(5) 0.3426(3) 0.0536(18) Uani 1 1 d .
H21A H 0.1721 0.1129 0.3064 0.064 Uiso 1 1 calc R
C22A C 0.1762(6) 0.1991(6) 0.3823(4) 0.071(2) Uani 1 1 d .
H22A H 0.1022 0.1858 0.3730 0.085 Uiso 1 1 calc R
C23A C 0.2388(8) 0.2615(7) 0.4352(4) 0.078(3) Uani 1 1 d .
H23A H 0.2083 0.2894 0.4626 0.094 Uiso 1 1 calc R
C24A C 0.3480(7) 0.2826(6) 0.4477(3) 0.065(2) Uani 1 1 d .
H24A H 0.3929 0.3275 0.4832 0.078 Uiso 1 1 calc R
C25A C 0.3907(6) 0.2399(5) 0.4097(3) 0.0571(19) Uani 1 1 d .
H25A H 0.4647 0.2537 0.4193 0.069 Uiso 1 1 calc R
P1B P 0.25555(13) 0.26306(12) -0.00668(8) 0.0430(4) Uani 1 1 d .
P2B P 0.43540(12) 0.33069(11) 0.10496(7) 0.0379(4) Uani 1 1 d .
C1B C 0.3057(4) 0.2427(5) 0.0609(3) 0.0431(16) Uani 1 1 d .
H1BA H 0.2520 0.2366 0.0855 0.052 Uiso 1 1 calc R
H1BB H 0.3110 0.1843 0.0494 0.052 Uiso 1 1 calc R
C2B C 0.2951(4) 0.1924(4) -0.0615(3) 0.0409(15) Uani 1 1 d .
C3B C 0.3543(5) 0.2331(5) -0.0985(3) 0.0509(17) Uani 1 1 d .
H3BA H 0.3705 0.2945 -0.0958 0.061 Uiso 1 1 calc R
C4B C 0.3900(5) 0.1823(6) -0.1401(3) 0.059(2) Uani 1 1 d .
H4BA H 0.4285 0.2094 -0.1661 0.071 Uiso 1 1 calc R
C5B C 0.3700(5) 0.0961(6) -0.1432(3) 0.060(2) Uani 1 1 d .
H5BA H 0.3965 0.0634 -0.1703 0.072 Uiso 1 1 calc R
C6B C 0.3104(6) 0.0551(5) -0.1066(3) 0.0573(19) Uani 1 1 d .
H6BA H 0.2957 -0.0058 -0.1089 0.069 Uiso 1 1 calc R
C7B C 0.2725(5) 0.1032(5) -0.0669(3) 0.0532(18) Uani 1 1 d .
H7BA H 0.2301 0.0742 -0.0429 0.064 Uiso 1 1 calc R
C8B C 0.1104(5) 0.1957(4) -0.0202(3) 0.0414(15) Uani 1 1 d .
C9B C 0.0450(5) 0.2067(5) -0.0621(4) 0.059(2) Uani 1 1 d .
H9BA H 0.0777 0.2449 -0.0845 0.071 Uiso 1 1 calc R
C10B C -0.0641(6) 0.1651(6) -0.0726(4) 0.069(2) Uani 1 1 d .
H10B H -0.1054 0.1762 -0.1011 0.082 Uiso 1 1 calc R
C11B C -0.1151(6) 0.1070(6) -0.0423(4) 0.070(2) Uani 1 1 d .
H11C H -0.1912 0.0769 -0.0501 0.083 Uiso 1 1 calc R
C12B C -0.0525(6) 0.0933(6) 0.0000(4) 0.072(2) Uani 1 1 d .
H12C H -0.0856 0.0543 0.0219 0.087 Uiso 1 1 calc R
C13B C 0.0596(5) 0.1376(5) 0.0099(3) 0.060(2) Uani 1 1 d .
H13C H 0.1017 0.1271 0.0383 0.072 Uiso 1 1 calc R
C14B C 0.5145(4) 0.3494(4) 0.0492(3) 0.0390(15) Uani 1 1 d .
C15B C 0.5409(5) 0.4236(5) 0.0273(3) 0.0460(16) Uani 1 1 d .
H15C H 0.5147 0.4675 0.0405 0.055 Uiso 1 1 calc R
C16B C 0.6055(5) 0.4340(5) -0.0139(3) 0.0498(18) Uani 1 1 d .
H16B H 0.6247 0.4850 -0.0279 0.060 Uiso 1 1 calc R
C17B C 0.6407(5) 0.3678(6) -0.0337(3) 0.058(2) Uani 1 1 d .
H17B H 0.6830 0.3733 -0.0623 0.070 Uiso 1 1 calc R
C18B C 0.6158(5) 0.2938(5) -0.0128(3) 0.0555(19) Uani 1 1 d .
H18B H 0.6419 0.2499 -0.0263 0.067 Uiso 1 1 calc R
C19B C 0.5514(5) 0.2845(5) 0.0286(3) 0.0438(15) Uani 1 1 d .
H19B H 0.5329 0.2335 0.0426 0.053 Uiso 1 1 calc R
C20B C 0.4104(5) 0.4309(4) 0.1285(3) 0.0395(15) Uani 1 1 d .
C21B C 0.3081(5) 0.4253(5) 0.1312(3) 0.0544(18) Uani 1 1 d .
H21B H 0.2474 0.3681 0.1156 0.065 Uiso 1 1 calc R
C22B C 0.2938(6) 0.5009(6) 0.1560(4) 0.062(2) Uani 1 1 d .
H22B H 0.2236 0.4959 0.1575 0.075 Uiso 1 1 calc R
C23B C 0.3797(7) 0.5831(6) 0.1785(4) 0.066(2) Uani 1 1 d .
H23B H 0.3688 0.6350 0.1957 0.079 Uiso 1 1 calc R
C24B C 0.4829(6) 0.5928(5) 0.1768(3) 0.0521(17) Uani 1 1 d .
H24B H 0.5425 0.6506 0.1930 0.062 Uiso 1 1 calc R
C25B C 0.4975(5) 0.5164(4) 0.1510(3) 0.0447(16) Uani 1 1 d .
H25B H 0.5677 0.5224 0.1487 0.054 Uiso 1 1 calc R
P1C P 0.67363(12) 0.37043(11) 0.20293(7) 0.0384(4) Uani 1 1 d .
P2C P 0.64938(12) 0.28751(12) 0.30086(8) 0.0397(4) Uani 1 1 d .
C1C C 0.7117(5) 0.3933(4) 0.2821(3) 0.0416(15) Uani 1 1 d .
H1CA H 0.6879 0.4382 0.3029 0.050 Uiso 1 1 calc R
H1CB H 0.7908 0.4192 0.2947 0.050 Uiso 1 1 calc R
C2C C 0.7327(4) 0.4854(4) 0.1970(3) 0.0421(15) Uani 1 1 d .
C3C C 0.7483(5) 0.5631(5) 0.2426(3) 0.0542(18) Uani 1 1 d .
H3CA H 0.7367 0.5577 0.2799 0.065 Uiso 1 1 calc R
C4C C 0.7809(6) 0.6483(5) 0.2331(4) 0.062(2) Uani 1 1 d .
H4CA H 0.7907 0.6999 0.2640 0.075 Uiso 1 1 calc R
C5C C 0.7988(5) 0.6574(5) 0.1796(4) 0.0561(19) Uani 1 1 d .
H5CA H 0.8215 0.7151 0.1734 0.067 Uiso 1 1 calc R
C6C C 0.7833(5) 0.5815(5) 0.1345(3) 0.0532(18) Uani 1 1 d .
H6CA H 0.7944 0.5872 0.0972 0.064 Uiso 1 1 calc R
C7C C 0.7520(4) 0.4981(5) 0.1435(3) 0.0433(16) Uani 1 1 d .
H7CA H 0.7433 0.4474 0.1122 0.052 Uiso 1 1 calc R
C8C C 0.7690(5) 0.3296(4) 0.1736(3) 0.0414(15) Uani 1 1 d .
C9C C 0.8788(5) 0.3784(6) 0.1950(4) 0.062(2) Uani 1 1 d .
H9CA H 0.9069 0.4335 0.2263 0.075 Uiso 1 1 calc R
C10C C 0.9480(6) 0.3458(6) 0.1699(4) 0.073(2) Uani 1 1 d .
H10C H 1.0233 0.3785 0.1850 0.088 Uiso 1 1 calc R
C11C C 0.9085(6) 0.2680(6) 0.1243(4) 0.062(2) Uani 1 1 d .
H11D H 0.9558 0.2480 0.1061 0.074 Uiso 1 1 calc R
C12C C 0.8010(6) 0.2194(6) 0.1051(3) 0.059(2) Uani 1 1 d .
H12D H 0.7731 0.1633 0.0747 0.071 Uiso 1 1 calc R
C13C C 0.7301(5) 0.2507(5) 0.1295(3) 0.0481(17) Uani 1 1 d .
H13D H 0.6549 0.2165 0.1150 0.058 Uiso 1 1 calc R
C14C C 0.7511(5) 0.2446(5) 0.2970(3) 0.0463(16) Uani 1 1 d .
C15C C 0.8535(6) 0.2923(6) 0.3362(3) 0.062(2) Uani 1 1 d .
H15D H 0.8715 0.3493 0.3641 0.074 Uiso 1 1 calc R
C16C C 0.9273(6) 0.2550(7) 0.3336(4) 0.076(3) Uani 1 1 d .
H16C H 0.9951 0.2864 0.3603 0.091 Uiso 1 1 calc R
C17C C 0.9027(6) 0.1726(6) 0.2923(4) 0.067(2) Uani 1 1 d .
H17C H 0.9516 0.1460 0.2914 0.080 Uiso 1 1 calc R
C18C C 0.8060(6) 0.1307(6) 0.2529(3) 0.060(2) Uani 1 1 d .
H18C H 0.7893 0.0755 0.2233 0.073 Uiso 1 1 calc R
C19C C 0.7324(5) 0.1667(5) 0.2551(3) 0.0500(17) Uani 1 1 d .
H19C H 0.6667 0.1362 0.2266 0.060 Uiso 1 1 calc R
C20C C 0.6648(5) 0.3309(5) 0.3804(3) 0.0463(16) Uani 1 1 d .
C21C C 0.6403(6) 0.4033(5) 0.4043(3) 0.060(2) Uani 1 1 d .
H21C H 0.6215 0.4334 0.3795 0.072 Uiso 1 1 calc R
C22C C 0.6429(7) 0.4316(6) 0.4627(4) 0.070(2) Uani 1 1 d .
H22C H 0.6281 0.4821 0.4780 0.084 Uiso 1 1 calc R
C23C C 0.6668(7) 0.3875(6) 0.4997(4) 0.075(2) Uani 1 1 d .
H23C H 0.6672 0.4068 0.5401 0.089 Uiso 1 1 calc R
C24C C 0.6900(6) 0.3154(6) 0.4775(4) 0.069(2) Uani 1 1 d .
H24C H 0.7057 0.2857 0.5036 0.083 Uiso 1 1 calc R
C25C C 0.6919(4) 0.2834(4) 0.4187(2) 0.0553(18) Uani 1 1 d .
H25C H 0.7095 0.2342 0.4045 0.066 Uiso 1 1 calc R
C16 C 1.0768(4) 0.5222(4) 0.3732(2) 0.101(2) Uiso 0.50 1 d PR
C17 C 1.0391(4) 0.5777(4) 0.3531(2) 0.101(2) Uiso 0.50 1 d PR
H17D H 0.9908 0.5960 0.3715 0.121 Uiso 0.50 1 calc PR
C18 C 1.0722(4) 0.6063(4) 0.3060(2) 0.101(2) Uiso 0.50 1 d PR
H18D H 1.0464 0.6442 0.2923 0.121 Uiso 0.50 1 calc PR
C19 C 1.1429(4) 0.5795(4) 0.2791(2) 0.101(2) Uiso 0.50 1 d PR
H19D H 1.1655 0.5990 0.2469 0.121 Uiso 0.50 1 calc PR
C20 C 1.1806(4) 0.5240(4) 0.2992(2) 0.101(2) Uiso 0.50 1 d PR
H20A H 1.2289 0.5056 0.2808 0.121 Uiso 0.50 1 calc PR
C21 C 1.1475(4) 0.4954(4) 0.3462(2) 0.101(2) Uiso 0.50 1 d PR
H21D H 1.1732 0.4575 0.3600 0.121 Uiso 0.50 1 calc PR
C22 C 1.0409(10) 0.5023(9) 0.4300(5) 0.101(2) Uiso 0.50 1 d P
H22D H 1.0807 0.5568 0.4637 0.151 Uiso 0.50 1 calc PR
H22E H 1.0559 0.4525 0.4362 0.151 Uiso 0.50 1 calc PR
H22F H 0.9638 0.4852 0.4254 0.151 Uiso 0.50 1 calc PR
C23 C 0.9784(10) 0.2509(9) 0.5235(5) 0.178(5) Uiso 0.50 1 d PR
C28 C 1.0438(10) 0.2403(9) 0.5659(5) 0.178(5) Uiso 0.50 1 d PR
H28A H 1.0176 0.1871 0.5777 0.214 Uiso 0.50 1 calc PR
C27 C 1.1474(10) 0.3074(9) 0.5911(5) 0.178(5) Uiso 0.50 1 d PR
H27A H 1.1921 0.3001 0.6201 0.214 Uiso 0.50 1 calc PR
C26 C 1.1857(10) 0.3853(9) 0.5739(5) 0.178(5) Uiso 0.50 1 d PR
H26A H 1.2566 0.4312 0.5911 0.214 Uiso 0.50 1 calc PR
C25 C 1.1203(10) 0.3959(9) 0.5315(5) 0.178(5) Uiso 0.50 1 d PR
H25D H 1.1465 0.4491 0.5197 0.214 Uiso 0.50 1 calc PR
C24 C 1.0167(10) 0.3288(9) 0.5063(5) 0.178(5) Uiso 0.50 1 d PR
H24D H 0.9720 0.3361 0.4773 0.214 Uiso 0.50 1 calc PR
C29 C 0.8724(6) 0.1699(5) 0.4910(4) 0.178(5) Uiso 0.50 1 d P
H29A H 0.8669 0.1175 0.5037 0.267 Uiso 0.50 1 calc PR
H29B H 0.8691 0.1552 0.4488 0.267 Uiso 0.50 1 calc PR
H29C H 0.8128 0.1847 0.4994 0.267 Uiso 0.50 1 calc PR
C30 C 0.4599(6) -0.2134(5) 0.3656(4) 0.0838(19) Uiso 0.50 1 d PR
C31 C 0.5138(6) -0.2118(5) 0.3202(4) 0.0838(19) Uiso 0.50 1 d PR
H31A H 0.4779 -0.2198 0.2822 0.101 Uiso 0.50 1 calc PR
C32 C 0.6202(6) -0.1984(5) 0.3303(4) 0.0838(19) Uiso 0.50 1 d PR
H32A H 0.6570 -0.1973 0.2993 0.101 Uiso 0.50 1 calc PR
C33 C 0.6727(6) -0.1867(5) 0.3859(4) 0.0838(19) Uiso 0.50 1 d PR
H33A H 0.7454 -0.1775 0.3929 0.101 Uiso 0.50 1 calc PR
C34 C 0.6188(6) -0.1883(5) 0.4314(4) 0.0838(19) Uiso 0.50 1 d PR
H34A H 0.6547 -0.1803 0.4694 0.101 Uiso 0.50 1 calc PR
C35 C 0.5124(6) -0.2017(5) 0.4213(4) 0.0838(19) Uiso 0.50 1 d PR
H35A H 0.4756 -0.2028 0.4523 0.101 Uiso 0.50 1 calc PR
C36 C 0.3564(14) -0.2158(13) 0.3828(9) 0.0838(19) Uiso 0.50 1 d P
H36A H 0.3088 -0.2170 0.3494 0.126 Uiso 0.50 1 calc PR
H36B H 0.3732 -0.1617 0.4157 0.126 Uiso 0.50 1 calc PR
H36C H 0.3206 -0.2703 0.3944 0.126 Uiso 0.50 1 calc PR
C37 C 1.0909(15) 0.4468(14) 0.0050(9) 0.084(5) Uiso 0.50 1 d P
C38 C 1.0098(14) 0.4687(12) 0.0074(8) 0.073(5) Uiso 0.50 1 d P
C39 C 0.9339(14) 0.4206(13) 0.0453(9) 0.081(5) Uiso 0.50 1 d P
C40 C 1.0244(9) 0.3985(8) 0.0338(5) 0.108(3) Uiso 1 1 d .
C41 C 0.9224(7) 0.4873(6) 0.0200(4) 0.077(2) Uiso 1 1 d .
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
O2 Ni1 P1 113.05(13) . .
O2 Ni1 P2B 94.67(13) . .
P1 Ni1 P2B 104.16(7) . .
O2 Ni1 P1C 112.60(12) . .
P1 Ni1 P1C 119.14(7) . .
P2B Ni1 P1C 109.91(7) . .
O2 Ni1 Ni2 84.42(12) . .
P1 Ni1 Ni2 53.00(5) . .
P2B Ni1 Ni2 153.32(6) . .
P1C Ni1 Ni2 94.85(5) . .
O1 Ni2 P1 118.83(13) . .
O1 Ni2 P2A 93.53(14) . .
P1 Ni2 P2A 104.84(7) . .
O1 Ni2 P2C 111.28(12) . .
P1 Ni2 P2C 116.12(7) . .
P2A Ni2 P2C 109.03(7) . .
O1 Ni2 Ni1 86.24(13) . .
P1 Ni2 Ni1 52.87(5) . .
P2A Ni2 Ni1 152.52(6) . .
P2C Ni2 Ni1 96.52(5) . .
C10 P1 C4 103.8(3) . .
C10 P1 Ni1 121.4(2) . .
C4 P1 Ni1 119.3(2) . .
C10 P1 Ni2 119.3(2) . .
C4 P1 Ni2 118.0(2) . .
Ni1 P1 Ni2 74.14(6) . .
C3 O1 Ni2 120.8(4) . .
C3 O2 Ni1 121.9(4) . .
C1 C2 C3 125.7(9) . .
O1 C3 O2 125.8(6) . .
O1 C3 C2 115.9(7) . .
O2 C3 C2 118.3(7) . .
C9 C4 C5 118.1(7) . .
C9 C4 P1 119.3(5) . .
C5 C4 P1 122.3(5) . .
C4 C5 C6 120.8(7) . .
C7 C6 C5 120.7(8) . .
C6 C7 C8 119.2(8) . .
C9 C8 C7 119.0(8) . .
C4 C9 C8 122.1(7) . .
C15 C10 C11 117.5(6) . .
C15 C10 P1 125.0(6) . .
C11 C10 P1 117.5(4) . .
C12 C11 C10 121.5(6) . .
C11 C12 C13 119.7(8) . .
C14 C13 C12 119.5(7) . .
C13 C14 C15 121.5(7) . .
C10 C15 C14 120.2(7) . .
C2A P1A C8A 101.1(3) . .
C2A P1A C1A 100.0(3) . .
C8A P1A C1A 102.0(3) . .
C1A P2A C20A 103.8(3) . .
C1A P2A C14A 101.6(3) . .
C20A P2A C14A 104.2(3) . .
C1A P2A Ni2 110.4(2) . .
C20A P2A Ni2 120.7(2) . .
C14A P2A Ni2 114.1(2) . .
P2A C1A P1A 118.3(4) . .
C7A C2A C3A 116.7(7) . .
C7A C2A P1A 124.0(6) . .
C3A C2A P1A 119.0(5) . .
C4A C3A C2A 119.9(7) . .
C5A C4A C3A 121.2(7) . .
C4A C5A C6A 119.1(8) . .
C7A C6A C5A 119.4(8) . .
C6A C7A C2A 123.6(7) . .
C13A C8A C9A 119.0(7) . .
C13A C8A P1A 117.2(6) . .
C9A C8A P1A 123.7(5) . .
C10A C9A C8A 121.4(7) . .
C11A C10A C9A 120.1(9) . .
C10A C11A C12A 120.5(8) . .
C11A C12A C13A 119.7(9) . .
C8A C13A C12A 119.3(8) . .
C19A C14A C15A 118.5(6) . .
C19A C14A P2A 125.5(6) . .
C15A C14A P2A 116.0(6) . .
C16A C15A C14A 121.9(8) . .
C17A C16A C15A 119.7(9) . .
C16A C17A C18A 118.9(8) . .
C17A C18A C19A 122.9(9) . .
C14A C19A C18A 118.1(8) . .
C21A C20A C25A 118.3(6) . .
C21A C20A P2A 122.4(6) . .
C25A C20A P2A 119.0(5) . .
C22A C21A C20A 119.9(8) . .
C21A C22A C23A 122.0(7) . .
C22A C23A C24A 118.6(7) . .
C25A C24A C23A 120.7(8) . .
C24A C25A C20A 120.5(7) . .
C8B P1B C2B 102.6(3) . .
C8B P1B C1B 102.4(3) . .
C2B P1B C1B 100.3(3) . .
C1B P2B C20B 103.6(3) . .
C1B P2B C14B 101.8(3) . .
C20B P2B C14B 105.8(3) . .
C1B P2B Ni1 111.1(2) . .
C20B P2B Ni1 118.5(2) . .
C14B P2B Ni1 114.2(2) . .
P2B C1B P1B 115.2(3) . .
C7B C2B C3B 118.6(7) . .
C7B C2B P1B 123.9(5) . .
C3B C2B P1B 117.4(5) . .
C2B C3B C4B 119.5(7) . .
C5B C4B C3B 120.7(7) . .
C4B C5B C6B 119.9(7) . .
C7B C6B C5B 119.9(7) . .
C2B C7B C6B 121.3(7) . .
C13B C8B C9B 116.5(6) . .
C13B C8B P1B 125.3(5) . .
C9B C8B P1B 118.2(5) . .
C10B C9B C8B 123.0(7) . .
C9B C10B C11B 120.5(7) . .
C10B C11B C12B 118.6(7) . .
C11B C12B C13B 119.4(7) . .
C8B C13B C12B 122.0(7) . .
C19B C14B C15B 119.1(5) . .
C19B C14B P2B 115.8(5) . .
C15B C14B P2B 125.2(5) . .
C16B C15B C14B 121.1(6) . .
C17B C16B C15B 118.4(6) . .
C18B C17B C16B 121.8(6) . .
C17B C18B C19B 119.2(6) . .
C14B C19B C18B 120.5(6) . .
C25B C20B C21B 117.8(6) . .
C25B C20B P2B 119.2(4) . .
C21B C20B P2B 122.6(5) . .
C22B C21B C20B 121.0(7) . .
C23B C22B C21B 120.1(7) . .
C22B C23B C24B 121.4(7) . .
C23B C24B C25B 118.6(7) . .
C24B C25B C20B 120.9(6) . .
C2C P1C C1C 101.2(3) . .
C2C P1C C8C 99.2(3) . .
C1C P1C C8C 103.9(3) . .
C2C P1C Ni1 119.6(2) . .
C1C P1C Ni1 109.9(2) . .
C8C P1C Ni1 120.3(2) . .
C14C P2C C1C 102.5(3) . .
C14C P2C C20C 101.6(3) . .
C1C P2C C20C 101.7(3) . .
C14C P2C Ni2 123.2(2) . .
C1C P2C Ni2 110.5(2) . .
C20C P2C Ni2 114.7(2) . .
P1C C1C P2C 109.8(3) . .
C7C C2C C3C 116.8(6) . .
C7C C2C P1C 119.8(5) . .
C3C C2C P1C 122.9(5) . .
C4C C3C C2C 120.5(7) . .
C5C C4C C3C 120.5(7) . .
C4C C5C C6C 119.3(7) . .
C7C C6C C5C 120.6(7) . .
C6C C7C C2C 122.2(7) . .
C13C C8C C9C 119.6(6) . .
C13C C8C P1C 118.7(5) . .
C9C C8C P1C 121.7(5) . .
C8C C9C C10C 119.5(8) . .
C11C C10C C9C 120.6(7) . .
C12C C11C C10C 119.3(7) . .
C11C C12C C13C 121.0(7) . .
C8C C13C C12C 120.0(7) . .
C19C C14C C15C 117.6(6) . .
C19C C14C P2C 120.7(5) . .
C15C C14C P2C 121.6(5) . .
C16C C15C C14C 119.8(7) . .
C17C C16C C15C 120.6(7) . .
C18C C17C C16C 118.4(7) . .
C17C C18C C19C 121.5(7) . .
C14C C19C C18C 121.8(7) . .
C21C C20C C25C 119.2(6) . .
C21C C20C P2C 120.6(5) . .
C25C C20C P2C 119.8(5) . .
C22C C21C C20C 121.4(7) . .
C21C C22C C23C 120.7(8) . .
C24C C23C C22C 119.5(8) . .
C23C C24C C25C 123.7(7) . .
C24C C25C C20C 115.6(6) . .
C17 C16 C21 120.0 . .
C17 C16 C22 114.4(5) . .
C21 C16 C22 125.4(5) . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C21 C20 C19 120.0 . .
C20 C21 C16 120.0 . .
C28 C23 C24 120.0 . .
C28 C23 C29 117.7(6) . .
C24 C23 C29 121.7(6) . .
C23 C28 C27 120.0 . .
C28 C27 C26 120.0 . .
C27 C26 C25 120.0 . .
C24 C25 C26 120.0 . .
C25 C24 C23 120.0 . .
C31 C30 C35 120.0 . .
C31 C30 C36 143.8(8) . .
C35 C30 C36 95.9(8) . .
C30 C31 C32 120.0 . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C35 C34 C33 120.0 . .
C34 C35 C30 120.0 . .
C38 C37 C40 70.6(13) . .
C38 C37 C41 55.9(11) . 2_765
C40 C37 C41 126.5(15) . 2_765
C41 C38 C38 65.7(15) 2_765 2_765
C41 C38 C37 67.0(13) 2_765 .
C38 C38 C37 132(2) 2_765 .
C41 C38 C41 122.7(13) 2_765 .
C38 C38 C41 56.9(13) 2_765 .
C37 C38 C41 168.9(18) . .
C41 C38 C40 122.6(14) 2_765 .
C38 C38 C40 170(2) 2_765 .
C37 C38 C40 55.6(11) . .
C41 C38 C40 114.4(14) . .
C41 C38 C39 175.5(18) 2_765 .
C38 C38 C39 115(2) 2_765 .
C37 C38 C39 112.0(16) . .
C41 C38 C39 57.8(10) . .
C40 C38 C39 56.6(10) . .
C41 C39 C40 115.7(14) . .
C41 C39 C38 55.3(9) . .
C40 C39 C38 60.4(10) . .
C37 C40 C39 116.7(14) . .
C37 C40 C38 53.8(11) . .
C39 C40 C38 63.0(11) . .
C38 C41 C38 57.3(13) 2_765 .
C38 C41 C37 57.1(10) 2_765 2_765
C38 C41 C37 114.1(13) . 2_765
C38 C41 C39 123.9(13) 2_765 .
C38 C41 C39 66.8(10) . .
C37 C41 C39 179.0(13) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.071(4) .
Ni1 P1 2.1242(17) .
Ni1 P2B 2.1766(18) .
Ni1 P1C 2.2083(17) .
Ni1 Ni2 2.5630(11) .
Ni2 O1 2.056(4) .
Ni2 P1 2.1279(17) .
Ni2 P2A 2.1929(18) .
Ni2 P2C 2.2046(18) .
P1 C10 1.816(6) .
P1 C4 1.827(7) .
O1 C3 1.251(8) .
O2 C3 1.265(8) .
C1 C2 1.254(12) .
C2 C3 1.488(9) .
C4 C9 1.371(10) .
C4 C5 1.388(9) .
C5 C6 1.401(10) .
C6 C7 1.364(12) .
C7 C8 1.411(11) .
C8 C9 1.393(10) .
C10 C15 1.386(8) .
C10 C11 1.413(9) .
C11 C12 1.368(9) .
C12 C13 1.398(11) .
C13 C14 1.351(11) .
C14 C15 1.396(10) .
P1A C2A 1.833(7) .
P1A C8A 1.838(7) .
P1A C1A 1.872(6) .
P2A C1A 1.820(7) .
P2A C20A 1.829(7) .
P2A C14A 1.837(7) .
C2A C7A 1.371(10) .
C2A C3A 1.415(9) .
C3A C4A 1.390(11) .
C4A C5A 1.375(11) .
C5A C6A 1.385(11) .
C6A C7A 1.368(11) .
C8A C13A 1.366(10) .
C8A C9A 1.401(10) .
C9A C10A 1.391(10) .
C10A C11A 1.341(13) .
C11A C12A 1.396(14) .
C12A C13A 1.434(11) .
C14A C19A 1.388(10) .
C14A C15A 1.394(10) .
C15A C16A 1.379(10) .
C16A C17A 1.359(13) .
C17A C18A 1.374(13) .
C18A C19A 1.388(10) .
C20A C21A 1.388(9) .
C20A C25A 1.429(10) .
C21A C22A 1.374(10) .
C22A C23A 1.378(12) .
C23A C24A 1.396(11) .
C24A C25A 1.358(10) .
P1B C8B 1.829(6) .
P1B C2B 1.837(7) .
P1B C1B 1.868(6) .
P2B C1B 1.823(6) .
P2B C20B 1.824(7) .
P2B C14B 1.831(6) .
C2B C7B 1.378(9) .
C2B C3B 1.395(9) .
C3B C4B 1.418(10) .
C4B C5B 1.348(10) .
C5B C6B 1.391(10) .
C6B C7B 1.385(10) .
C8B C13B 1.376(9) .
C8B C9B 1.384(9) .
C9B C10B 1.361(10) .
C10B C11B 1.379(11) .
C11B C12B 1.392(12) .
C12B C13B 1.401(9) .
C14B C19B 1.391(9) .
C14B C15B 1.406(9) .
C15B C16B 1.403(9) .
C16B C17B 1.389(10) .
C17B C18B 1.388(10) .
C18B C19B 1.405(9) .
C20B C25B 1.397(9) .
C20B C21B 1.397(8) .
C21B C22B 1.369(10) .
C22B C23B 1.356(11) .
C23B C24B 1.382(10) .
C24B C25B 1.389(9) .
P1C C2C 1.830(6) .
P1C C1C 1.834(7) .
P1C C8C 1.845(6) .
P2C C14C 1.823(7) .
P2C C1C 1.840(6) .
P2C C20C 1.840(7) .
C2C C7C 1.396(9) .
C2C C3C 1.416(9) .
C3C C4C 1.408(10) .
C4C C5C 1.375(10) .
C5C C6C 1.389(10) .
C6C C7C 1.376(9) .
C8C C13C 1.352(9) .
C8C C9C 1.384(9) .
C9C C10C 1.402(10) .
C10C C11C 1.358(11) .
C11C C12C 1.352(10) .
C12C C13C 1.404(9) .
C14C C19C 1.361(9) .
C14C C15C 1.422(9) .
C15C C16C 1.397(10) .
C16C C17C 1.387(11) .
C17C C18C 1.370(10) .
C18C C19C 1.378(9) .
C20C C21C 1.400(9) .
C20C C25C 1.470(9) .
C21C C22C 1.367(10) .
C22C C23C 1.383(12) .
C23C C24C 1.377(11) .
C24C C25C 1.398(10) .
C16 C17 1.3899 .
C16 C21 1.3901 .
C16 C22 1.572(13) .
C17 C18 1.3902 .
C18 C19 1.3900 .
C19 C20 1.3901 .
C20 C21 1.3899 .
C23 C28 1.3900 .
C23 C24 1.3900 .
C23 C29 1.522(15) .
C28 C27 1.3900 .
C27 C26 1.3901 .
C26 C25 1.3901 .
C25 C24 1.3899 .
C30 C31 1.3899 .
C30 C35 1.3902 .
C30 C36 1.526(17) .
C31 C32 1.3901 .
C32 C33 1.3898 .
C33 C34 1.3903 .
C34 C35 1.3901 .
C37 C38 1.32(2) .
C37 C40 1.35(2) .
C37 C41 1.44(2) 2_765
C38 C41 1.299(19) 2_765
C38 C38 1.30(3) 2_765
C38 C41 1.413(18) .
C38 C40 1.539(19) .
C38 C39 1.58(3) .
C39 C41 1.45(2) .
C39 C40 1.478(19) .
C41 C38 1.299(19) 2_765
C41 C37 1.44(2) 2_765
