#------------------------------------------------------------------------------
#$Date: 2019-10-28 10:06:09 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/47/4514708.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_4514708
loop_
_publ_author_name
'Liu, Jianguo'
'Chen, Jia-Yi'
'Jia, Mengjing'
'Ming, Bangrong'
'Jia, Jiong'
'Liao, Rong-Zhen'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Ni--O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of
 N-Heteroarenes
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              3849
_journal_paper_doi               10.1021/acscatal.8b05136
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         '2(C28 H29 Ni O P), C4 H8 O, C3 H7'
_chemical_formula_sum            'C63 H73 Ni2 O3 P2'
_chemical_formula_weight         1057.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                100.6970(10)
_cell_angle_beta                 90.0040(10)
_cell_angle_gamma                105.8210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2617(2)
_cell_length_b                   16.0861(2)
_cell_length_c                   17.7316(2)
_cell_measurement_reflns_used    41463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      77.0660
_cell_measurement_theta_min      3.4340
_cell_volume                     2763.17(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            68803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.691
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.778
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11652
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1511P)²+6.1549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10699
_reflns_number_total             11652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b05136_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514708
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.065) H6B(0.065) H6C(0.065) H7A(0.066) H7B(0.066) H7C(0.066)
 H8A(0.074) H8B(0.074) H8C(0.074) H9A(0.087) H9B(0.087) H9C(0.087) H10A(0.083)
 H10B(0.083) H10C(0.083) H12(0.035) H13(0.039) H14(0.04) H15(0.033) H18(0.031)
 H19(0.039) H20(0.046) H21(0.044) H22(0.036) H24(0.039) H25(0.048) H26(0.048)
 H27(0.046) H28(0.035) H34A(0.071) H34B(0.071) H34C(0.071) H35A(0.057)
 H35B(0.057) H35C(0.057) H36A(0.059) H36B(0.059) H36C(0.059) H37A(0.066)
 H37B(0.066) H37C(0.066) H38A(0.07) H38B(0.07) H38C(0.07) H40(0.041) H41(0.044)
 H42(0.041) H43(0.032) H46(0.028) H47(0.034) H48(0.038) H49(0.042) H50(0.033)
 H52(0.035) H53(0.045) H54(0.044) H55(0.039) H56(0.031) H57A(0.12) H57B(0.12)
 H58A(0.126) H58B(0.126) H59A(0.131) H59B(0.131) H60A(0.125) H60B(0.125)
 H0AA(0.167) H0AB(0.167) H0AC(0.167) H2AA(0.226) H2AB(0.226) H1AA(0.197)
 H1AB(0.197)
 Fixed X: H6A(0.3781) H6B(0.2437) H6C(0.2464) H7A(0.1286) H7B(0.0031)
 H7C(0.1253) H8A(0.0692) H8B(0.0078) H8C(0.1448) H9A(0.2346) H9B(0.1568)
 H9C(0.3157) H10A(0.3722) H10B(0.3319) H10C(0.4603) H12(0.78) H13(0.9442)
 H14(0.9004) H15(0.6893) H18(0.4729) H19(0.3597) H20(0.1804) H21(0.1126)
 H22(0.2215) H24(0.4785) H25(0.5163) H26(0.5162) H27(0.476) H28(0.4369)
 H34A(0.1544) H34B(0.0131) H34C(0.0548) H35A(0.072) H35B(-0.0329) H35C(0.0932)
 H36A(0.2329) H36B(0.1099) H36C(0.2586) H37A(0.3525) H37B(0.2764) H37C(0.4136)
 H38A(0.3679) H38B(0.2265) H38C(0.2491) H40(0.7577) H41(0.9361) H42(0.9104)
 H43(0.7006) H46(0.4745) H47(0.4057) H48(0.2677) H49(0.1985) H50(0.2651)
 H52(0.6106) H53(0.6072) H54(0.439) H55(0.2769) H56(0.2761) H57A(0.8951)
 H57B(0.7662) H58A(0.8347) H58B(0.9099) H59A(1.094) H59B(1.0212) H60A(1.1359)
 H60B(1.083) H0AA(0.1201) H0AB(0.0602) H0AC(-0.0132) H2AA(-0.145) H2AB(-0.092)
 H1AA(0.0635) H1AB(0.1208)
 Fixed Y: H6A(0.0359) H6B(-0.0407) H6C(0.0552) H7A(0.1462) H7B(0.1247)
 H7C(0.2081) H8A(0.1856) H8B(0.0972) H8C(0.1621) H9A(0.0439) H9B(-0.0519) H9C(-
 0.0213) H10A(-0.0906) H10B(-0.1098) H10C(-0.0332) H12(0.1887) H13(0.3206)
 H14(0.4376) H15(0.4209) H18(0.3843) H19(0.4802) H20(0.5069) H21(0.4371)
 H22(0.3393) H24(0.4217) H25(0.4464) H26(0.3312) H27(0.1899) H28(0.1645)
 H34A(0.1521) H34B(0.0853) H34C(0.1772) H35A(0.2187) H35B(0.1345) H35C(0.1838)
 H36A(0.1043) H36B(0.0194) H36C(0.0112) H37A(-0.0605) H37B(-0.1188) H37C(-
 0.0468) H38A(0.0044) H38B(-0.0659) H38C(0.0265) H40(0.1746) H41(0.297)
 H42(0.414) H43(0.4074) H46(0.4448) H47(0.5683) H48(0.5656) H49(0.4385)
 H50(0.3152) H52(0.2274) H53(0.2058) H54(0.2372) H55(0.2921) H56(0.3111)
 H57A(0.2884) H57B(0.2696) H58A(0.4003) H58B(0.4269) H59A(0.4407) H59B(0.4344)
 H60A(0.3155) H60B(0.3171) H0AA(0.7237) H0AB(0.6857) H0AC(0.742) H2AA(0.5675)
 H2AB(0.6086) H1AA(0.5345) H1AB(0.5789)
 Fixed Z: H6A(0.7264) H6B(0.7207) H6C(0.7609) H7A(0.7401) H7B(0.6823)
 H7C(0.6819) H8A(0.5417) H8B(0.4833) H8C(0.4673) H9A(0.4009) H9B(0.41)
 H9C(0.4168) H10A(0.5113) H10B(0.5929) H10C(0.5846) H12(0.6928) H13(0.701)
 H14(0.656) H15(0.5998) H18(0.7185) H19(0.7829) H20(0.7224) H21(0.5966)
 H22(0.5318) H24(0.4969) H25(0.3728) H26(0.2738) H27(0.2974) H28(0.4213)
 H34A(0.2589) H34B(0.2307) H34C(0.2058) H35A(0.0862) H35B(0.0398) H35C(-0.0003)
 H36A(-0.0783) H36B(-0.0894) H36C(-0.0888) H37A(-0.0179) H37B(0.039)
 H37C(0.066) H38A(0.2071) H38B(0.2012) H38C(0.255) H40(0.1982) H41(0.1978)
 H42(0.146) H43(0.0929) H46(0.0419) H47(0.0939) H48(0.1972) H49(0.2485)
 H50(0.196) H52(-0.0405) H53(-0.1735) H54(-0.241) H55(-0.1752) H56(-0.0426)
 H57A(0.4939) H57B(0.4381) H58A(0.4049) H58B(0.487) H59A(0.4415) H59B(0.3621)
 H60A(0.4031) H60B(0.3198) H0AA(0.0805) H0AB(0.1523) H0AC(0.1137) H2AA(0.0636)
 H2AB(-0.0091) H1AA(0.0797) H1AB(0.0097)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.36432(6) 0.13772(4) 0.58929(3) 0.03541(18) Uani 1 1 d . U
P1 P 0.43734(8) 0.26860(6) 0.56945(5) 0.0204(2) Uani 1 1 d . U
O1 O 0.5359(3) 0.14688(16) 0.63435(15) 0.0272(5) Uani 1 1 d . U
C1 C 0.2425(4) 0.0388(3) 0.6451(2) 0.0296(7) Uani 1 1 d . U
C2 C 0.1663(4) 0.0942(3) 0.6313(2) 0.0292(7) Uani 1 1 d . U
C3 C 0.1665(4) 0.0934(3) 0.5489(2) 0.0337(8) Uani 1 1 d . U
C4 C 0.2312(4) 0.0286(3) 0.5126(2) 0.0346(9) Uani 1 1 d . .
C5 C 0.2844(4) -0.0020(2) 0.5711(3) 0.0338(9) Uani 1 1 d . .
C6 C 0.2811(5) 0.0207(3) 0.7199(3) 0.0431(11) Uani 1 1 d . .
H6A H 0.3781 0.0359 0.7264 0.065 Uiso 1 1 calc GR .
H6B H 0.2437 -0.0407 0.7207 0.065 Uiso 1 1 calc GR .
H6C H 0.2464 0.0552 0.7609 0.065 Uiso 1 1 calc GR .
C7 C 0.0998(4) 0.1482(3) 0.6891(3) 0.0437(11) Uani 1 1 d . .
H7A H 0.1286 0.1462 0.7401 0.066 Uiso 1 1 calc GR .
H7B H 0.0031 0.1247 0.6823 0.066 Uiso 1 1 calc GR .
H7C H 0.1253 0.2081 0.6819 0.066 Uiso 1 1 calc GR .
C8 C 0.0903(5) 0.1386(3) 0.5065(3) 0.0492(13) Uani 1 1 d . .
H8A H 0.0692 0.1856 0.5417 0.074 Uiso 1 1 calc GR .
H8B H 0.0078 0.0972 0.4833 0.074 Uiso 1 1 calc GR .
H8C H 0.1448 0.1621 0.4673 0.074 Uiso 1 1 calc GR .
C9 C 0.2349(6) -0.0031(4) 0.4274(3) 0.0579(15) Uani 1 1 d . .
H9A H 0.2346 0.0439 0.4009 0.087 Uiso 1 1 calc GR .
H9B H 0.1568 -0.0519 0.4100 0.087 Uiso 1 1 calc GR .
H9C H 0.3157 -0.0213 0.4168 0.087 Uiso 1 1 calc GR .
C10 C 0.3698(6) -0.0645(3) 0.5644(4) 0.0554(14) Uani 1 1 d . .
H10A H 0.3722 -0.0906 0.5113 0.083 Uiso 1 1 calc GR .
H10B H 0.3319 -0.1098 0.5929 0.083 Uiso 1 1 calc GR .
H10C H 0.4603 -0.0332 0.5846 0.083 Uiso 1 1 calc GR .
C11 C 0.6300(3) 0.2225(2) 0.63957(19) 0.0227(7) Uani 1 1 d . .
C12 C 0.7606(4) 0.2344(3) 0.6738(2) 0.0293(8) Uani 1 1 d . .
H12 H 0.7800 0.1887 0.6928 0.035 Uiso 1 1 calc R .
C13 C 0.8589(4) 0.3139(3) 0.6789(2) 0.0324(8) Uani 1 1 d . .
H13 H 0.9442 0.3206 0.7010 0.039 Uiso 1 1 calc R .
C14 C 0.8332(4) 0.3846(3) 0.6516(2) 0.0334(8) Uani 1 1 d . .
H14 H 0.9004 0.4376 0.6560 0.040 Uiso 1 1 calc R .
C15 C 0.7072(4) 0.3744(2) 0.6182(2) 0.0273(7) Uani 1 1 d . .
H15 H 0.6893 0.4209 0.5998 0.033 Uiso 1 1 calc R .
C16 C 0.6057(3) 0.2942(2) 0.6119(2) 0.0223(7) Uani 1 1 d . .
C17 C 0.3595(3) 0.3511(2) 0.61834(19) 0.0221(6) Uani 1 1 d . .
C18 C 0.4001(4) 0.3942(2) 0.6938(2) 0.0260(7) Uani 1 1 d . .
H18 H 0.4729 0.3843 0.7185 0.031 Uiso 1 1 calc R .
C19 C 0.3325(4) 0.4521(3) 0.7324(2) 0.0327(8) Uani 1 1 d . .
H19 H 0.3597 0.4802 0.7829 0.039 Uiso 1 1 calc R .
C20 C 0.2252(4) 0.4681(3) 0.6963(3) 0.0387(9) Uani 1 1 d . .
H20 H 0.1804 0.5069 0.7224 0.046 Uiso 1 1 calc R .
C21 C 0.1845(4) 0.4260(3) 0.6210(3) 0.0368(9) Uani 1 1 d . .
H21 H 0.1126 0.4371 0.5966 0.044 Uiso 1 1 calc R .
C22 C 0.2500(4) 0.3676(3) 0.5821(2) 0.0297(8) Uani 1 1 d . .
H22 H 0.2215 0.3393 0.5318 0.036 Uiso 1 1 calc R .
C23 C 0.4547(3) 0.2906(2) 0.47216(19) 0.0222(6) Uani 1 1 d . .
C24 C 0.4780(4) 0.3749(3) 0.4572(2) 0.0328(8) Uani 1 1 d . .
H24 H 0.4785 0.4217 0.4969 0.039 Uiso 1 1 calc R .
C25 C 0.5008(5) 0.3898(3) 0.3826(2) 0.0398(10) Uani 1 1 d . .
H25 H 0.5163 0.4464 0.3728 0.048 Uiso 1 1 calc R .
C26 C 0.5004(5) 0.3209(3) 0.3234(2) 0.0397(9) Uani 1 1 d . .
H26 H 0.5162 0.3312 0.2738 0.048 Uiso 1 1 calc R .
C27 C 0.4766(5) 0.2364(3) 0.3374(2) 0.0383(9) Uani 1 1 d . .
H27 H 0.4760 0.1899 0.2974 0.046 Uiso 1 1 calc R .
C28 C 0.4534(4) 0.2213(2) 0.4119(2) 0.0292(7) Uani 1 1 d . .
H28 H 0.4369 0.1645 0.4213 0.035 Uiso 1 1 calc R .
Ni2 Ni 0.34315(6) 0.14410(4) 0.10389(3) 0.03432(18) Uani 1 1 d . U
P2 P 0.43156(8) 0.26924(6) 0.07522(4) 0.01845(19) Uani 1 1 d . U
O2 O 0.5118(3) 0.14583(17) 0.14730(15) 0.0291(5) Uani 1 1 d . U
C29 C 0.1497(4) 0.0909(3) 0.1469(2) 0.0299(8) Uani 1 1 d . .
C30 C 0.1411(4) 0.1106(2) 0.0711(2) 0.0292(7) Uani 1 1 d . U
C31 C 0.2003(4) 0.0517(2) 0.0180(2) 0.0269(7) Uani 1 1 d . .
C32 C 0.2554(4) 0.0046(2) 0.0613(2) 0.0282(7) Uani 1 1 d . .
C33 C 0.2268(4) 0.0308(3) 0.1423(2) 0.0297(8) Uani 1 1 d . .
C34 C 0.0873(5) 0.1299(4) 0.2169(3) 0.0471(11) Uani 1 1 d . .
H34A H 0.1544 0.1521 0.2589 0.071 Uiso 1 1 calc GR .
H34B H 0.0131 0.0853 0.2307 0.071 Uiso 1 1 calc GR .
H34C H 0.0548 0.1772 0.2058 0.071 Uiso 1 1 calc GR .
C35 C 0.0612(4) 0.1669(3) 0.0471(3) 0.0381(9) Uani 1 1 d . .
H35A H 0.0720 0.2187 0.0862 0.057 Uiso 1 1 calc GR .
H35B H -0.0329 0.1345 0.0398 0.057 Uiso 1 1 calc GR .
H35C H 0.0932 0.1838 -0.0003 0.057 Uiso 1 1 calc GR .
C36 C 0.2004(5) 0.0461(3) -0.0673(2) 0.0392(9) Uani 1 1 d . .
H36A H 0.2329 0.1043 -0.0783 0.059 Uiso 1 1 calc GR .
H36B H 0.1099 0.0194 -0.0894 0.059 Uiso 1 1 calc GR .
H36C H 0.2586 0.0112 -0.0888 0.059 Uiso 1 1 calc GR .
C37 C 0.3312(5) -0.0612(3) 0.0347(3) 0.0442(11) Uani 1 1 d . .
H37A H 0.3525 -0.0605 -0.0179 0.066 Uiso 1 1 calc GR .
H37B H 0.2764 -0.1188 0.0390 0.066 Uiso 1 1 calc GR .
H37C H 0.4136 -0.0468 0.0660 0.066 Uiso 1 1 calc GR .
C38 C 0.2716(6) -0.0042(3) 0.2072(3) 0.0469(11) Uani 1 1 d . .
H38A H 0.3679 0.0044 0.2071 0.070 Uiso 1 1 calc GR .
H38B H 0.2265 -0.0659 0.2012 0.070 Uiso 1 1 calc GR .
H38C H 0.2491 0.0265 0.2550 0.070 Uiso 1 1 calc GR .
C39 C 0.6148(4) 0.2151(2) 0.14591(19) 0.0236(7) Uani 1 1 d . .
C40 C 0.7446(4) 0.2208(3) 0.1772(2) 0.0344(9) Uani 1 1 d . .
H40 H 0.7577 0.1746 0.1982 0.041 Uiso 1 1 calc R .
C41 C 0.8517(4) 0.2944(3) 0.1767(3) 0.0364(9) Uani 1 1 d . .
H41 H 0.9361 0.2970 0.1978 0.044 Uiso 1 1 calc R .
C42 C 0.8370(4) 0.3649(3) 0.1456(2) 0.0345(9) Uani 1 1 d . .
H42 H 0.9104 0.4140 0.1460 0.041 Uiso 1 1 calc R .
C43 C 0.7116(4) 0.3608(3) 0.1140(2) 0.0271(7) Uani 1 1 d . .
H43 H 0.7006 0.4074 0.0929 0.032 Uiso 1 1 calc R .
C44 C 0.6008(3) 0.2868(2) 0.11359(19) 0.0211(6) Uani 1 1 d . .
C45 C 0.3769(3) 0.3671(2) 0.11327(18) 0.0196(6) Uani 1 1 d . .
C46 C 0.4187(4) 0.4433(2) 0.0832(2) 0.0236(7) Uani 1 1 d . .
H46 H 0.4745 0.4448 0.0419 0.028 Uiso 1 1 calc R .
C47 C 0.3776(4) 0.5176(2) 0.1146(2) 0.0282(7) Uani 1 1 d . .
H47 H 0.4057 0.5683 0.0939 0.034 Uiso 1 1 calc R .
C48 C 0.2952(4) 0.5161(2) 0.1762(2) 0.0316(8) Uani 1 1 d . .
H48 H 0.2677 0.5656 0.1972 0.038 Uiso 1 1 calc R .
C49 C 0.2536(4) 0.4398(3) 0.2068(2) 0.0351(9) Uani 1 1 d . .
H49 H 0.1985 0.4385 0.2485 0.042 Uiso 1 1 calc R .
C50 C 0.2937(4) 0.3660(2) 0.1755(2) 0.0272(7) Uani 1 1 d . .
H50 H 0.2651 0.3152 0.1960 0.033 Uiso 1 1 calc R .
C51 C 0.4422(3) 0.2693(2) -0.02717(18) 0.0192(6) Uani 1 1 d . .
C52 C 0.5421(4) 0.2393(2) -0.0673(2) 0.0290(7) Uani 1 1 d . .
H52 H 0.6106 0.2274 -0.0405 0.035 Uiso 1 1 calc R .
C53 C 0.5407(5) 0.2269(3) -0.1473(2) 0.0378(9) Uani 1 1 d . .
H53 H 0.6072 0.2058 -0.1735 0.045 Uiso 1 1 calc R .
C54 C 0.4406(5) 0.2460(3) -0.1877(2) 0.0363(9) Uani 1 1 d . .
H54 H 0.4390 0.2372 -0.2410 0.044 Uiso 1 1 calc R .
C55 C 0.3431(4) 0.2781(3) -0.1482(2) 0.0324(8) Uani 1 1 d . .
H55 H 0.2769 0.2921 -0.1752 0.039 Uiso 1 1 calc R .
C56 C 0.3427(4) 0.2897(2) -0.0685(2) 0.0258(7) Uani 1 1 d . .
H56 H 0.2761 0.3111 -0.0426 0.031 Uiso 1 1 calc R .
O3 O 0.9315(8) 0.2507(5) 0.3817(4) 0.115(2) Uani 1 1 d . .
C57 C 0.8638(10) 0.2946(5) 0.4441(6) 0.100(2) Uani 1 1 d . U
H57A H 0.8951 0.2884 0.4939 0.120 Uiso 1 1 calc R .
H57B H 0.7662 0.2696 0.4381 0.120 Uiso 1 1 calc R .
C58 C 0.9021(11) 0.3890(6) 0.4368(6) 0.105(2) Uani 1 1 d . U
H58A H 0.8347 0.4003 0.4049 0.126 Uiso 1 1 calc R .
H58B H 0.9099 0.4269 0.4870 0.126 Uiso 1 1 calc R .
C59 C 1.0240(11) 0.4033(6) 0.4037(6) 0.109(2) Uani 1 1 d . U
H59A H 1.0940 0.4407 0.4415 0.131 Uiso 1 1 calc R .
H59B H 1.0212 0.4344 0.3621 0.131 Uiso 1 1 calc R .
C60 C 1.0603(11) 0.3206(6) 0.3732(6) 0.104(2) Uani 1 1 d . U
H60A H 1.1359 0.3155 0.4031 0.125 Uiso 1 1 calc R .
H60B H 1.0830 0.3171 0.3198 0.125 Uiso 1 1 calc R .
C0AA C 0.0380(9) 0.6996(8) 0.1044(7) 0.112(4) Uani 1 1 d . .
H0AA H 0.1201 0.7237 0.0805 0.167 Uiso 1 1 calc GR .
H0AB H 0.0602 0.6857 0.1523 0.167 Uiso 1 1 calc GR .
H0AC H -0.0132 0.7420 0.1137 0.167 Uiso 1 1 calc GR .
C2AA C -0.0653(15) 0.5971(8) 0.0395(9) 0.188(8) Uani 1 1 d . .
H2AA H -0.1450 0.5675 0.0636 0.226 Uiso 1 1 calc R .
H2AB H -0.0920 0.6086 -0.0091 0.226 Uiso 1 1 calc R .
C1AA C 0.0395(11) 0.5467(11) 0.0308(7) 0.164(8) Uani 1 1 d . .
H1AA H 0.0635 0.5345 0.0797 0.197 Uiso 1 1 calc R .
H1AB H 0.1208 0.5789 0.0097 0.197 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 0.0030 0.0020 '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'
Ni Ni 0.3410 1.1150 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0950 '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 C1 153.72(11) . .
P1 Ni1 C2 120.06(11) . .
P1 Ni1 C4 125.94(12) . .
P1 Ni1 C5 162.13(13) . .
O1 Ni1 P1 89.93(8) . .
O1 Ni1 C1 98.85(13) . .
O1 Ni1 C2 129.63(13) . .
O1 Ni1 C3 163.65(14) . .
O1 Ni1 C4 129.05(15) . .
O1 Ni1 C5 98.24(14) . .
C1 Ni1 C2 37.82(15) . .
C1 Ni1 C4 65.76(15) . .
C2 Ni1 C4 66.64(15) . .
C3 Ni1 P1 106.41(12) . .
C3 Ni1 C1 66.21(15) . .
C3 Ni1 C2 40.73(15) . .
C3 Ni1 C4 40.08(17) . .
C3 Ni1 C5 66.24(17) . .
C5 Ni1 C1 40.36(15) . .
C5 Ni1 C2 65.92(15) . .
C5 Ni1 C4 38.14(18) . .
C16 P1 Ni1 98.32(12) . .
C16 P1 C17 107.27(16) . .
C16 P1 C23 106.91(16) . .
C17 P1 Ni1 118.15(11) . .
C17 P1 C23 103.74(16) . .
C23 P1 Ni1 121.17(12) . .
C11 O1 Ni1 117.4(2) . .
C2 C1 Ni1 71.2(2) . .
C2 C1 C5 108.8(3) . .
C2 C1 C6 128.6(4) . .
C5 C1 Ni1 69.7(2) . .
C5 C1 C6 122.7(4) . .
C6 C1 Ni1 124.5(3) . .
C1 C2 Ni1 70.9(2) . .
C1 C2 C3 106.7(4) . .
C1 C2 C7 127.7(4) . .
C3 C2 Ni1 65.8(2) . .
C3 C2 C7 125.6(4) . .
C7 C2 Ni1 126.3(3) . .
C2 C3 Ni1 73.4(2) . .
C2 C3 C8 126.0(4) . .
C4 C3 Ni1 73.9(2) . .
C4 C3 C2 108.8(4) . .
C4 C3 C8 124.2(4) . .
C8 C3 Ni1 127.6(3) . .
C3 C4 Ni1 66.0(2) . .
C3 C4 C9 126.2(5) . .
C5 C4 Ni1 70.5(2) . .
C5 C4 C3 107.1(3) . .
C5 C4 C9 126.6(5) . .
C9 C4 Ni1 130.6(3) . .
C1 C5 Ni1 70.0(2) . .
C1 C5 C10 123.4(4) . .
C4 C5 Ni1 71.4(2) . .
C4 C5 C1 108.1(4) . .
C4 C5 C10 128.5(4) . .
C10 C5 Ni1 124.0(3) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 C12 120.4(3) . .
O1 C11 C16 121.9(3) . .
C16 C11 C12 117.6(3) . .
C11 C12 H12 120.0 . .
C13 C12 C11 120.1(4) . .
C13 C12 H12 120.0 . .
C12 C13 H13 119.2 . .
C12 C13 C14 121.7(4) . .
C14 C13 H13 119.2 . .
C13 C14 H14 120.4 . .
C15 C14 C13 119.2(4) . .
C15 C14 H14 120.4 . .
C14 C15 H15 119.9 . .
C14 C15 C16 120.3(4) . .
C16 C15 H15 119.9 . .
C11 C16 P1 112.4(3) . .
C15 C16 P1 126.5(3) . .
C15 C16 C11 121.1(3) . .
C18 C17 P1 121.1(3) . .
C18 C17 C22 118.8(3) . .
C22 C17 P1 119.9(3) . .
C17 C18 H18 119.8 . .
C19 C18 C17 120.3(3) . .
C19 C18 H18 119.8 . .
C18 C19 H19 119.8 . .
C20 C19 C18 120.4(4) . .
C20 C19 H19 119.8 . .
C19 C20 H20 120.1 . .
C19 C20 C21 119.8(4) . .
C21 C20 H20 120.1 . .
C20 C21 H21 119.8 . .
C22 C21 C20 120.5(4) . .
C22 C21 H21 119.8 . .
C17 C22 H22 119.9 . .
C21 C22 C17 120.1(4) . .
C21 C22 H22 119.9 . .
C24 C23 P1 122.1(3) . .
C24 C23 C28 119.1(3) . .
C28 C23 P1 118.6(3) . .
C23 C24 H24 119.9 . .
C23 C24 C25 120.2(4) . .
C25 C24 H24 119.9 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.3(4) . .
C26 C25 H25 119.9 . .
C25 C26 H26 119.9 . .
C25 C26 C27 120.1(4) . .
C27 C26 H26 119.9 . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.7(4) . .
C28 C27 H27 120.1 . .
C23 C28 C27 120.5(4) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
P2 Ni2 C29 130.91(11) . .
P2 Ni2 C31 115.13(10) . .
P2 Ni2 C32 146.36(11) . .
O2 Ni2 P2 90.10(8) . .
O2 Ni2 C29 125.42(14) . .
O2 Ni2 C30 163.27(13) . .
O2 Ni2 C31 133.88(13) . .
O2 Ni2 C32 101.48(13) . .
O2 Ni2 C33 96.73(13) . .
C29 Ni2 C31 66.43(15) . .
C29 Ni2 C32 65.68(15) . .
C30 Ni2 P2 106.44(11) . .
C30 Ni2 C29 40.29(15) . .
C30 Ni2 C31 40.57(15) . .
C30 Ni2 C32 66.10(15) . .
C30 Ni2 C33 66.53(15) . .
C31 Ni2 C32 37.53(14) . .
C33 Ni2 P2 168.98(12) . .
C33 Ni2 C29 38.35(15) . .
C33 Ni2 C31 65.65(14) . .
C33 Ni2 C32 40.22(15) . .
C44 P2 Ni2 98.27(12) . .
C44 P2 C45 107.89(15) . .
C44 P2 C51 107.09(15) . .
C45 P2 Ni2 123.29(11) . .
C51 P2 Ni2 115.15(11) . .
C51 P2 C45 103.95(15) . .
C39 O2 Ni2 117.6(2) . .
C30 C29 Ni2 66.6(2) . .
C30 C29 C34 125.3(4) . .
C33 C29 Ni2 70.0(2) . .
C33 C29 C30 107.1(3) . .
C33 C29 C34 127.6(4) . .
C34 C29 Ni2 127.8(3) . .
C29 C30 Ni2 73.1(2) . .
C29 C30 C31 108.1(3) . .
C29 C30 C35 126.3(4) . .
C31 C30 Ni2 73.6(2) . .
C31 C30 C35 124.5(4) . .
C35 C30 Ni2 128.6(3) . .
C30 C31 Ni2 65.8(2) . .
C30 C31 C36 124.6(4) . .
C32 C31 Ni2 71.6(2) . .
C32 C31 C30 107.5(3) . .
C32 C31 C36 127.9(4) . .
C36 C31 Ni2 127.3(3) . .
C31 C32 Ni2 70.9(2) . .
C31 C32 C33 108.0(3) . .
C31 C32 C37 128.6(4) . .
C33 C32 Ni2 68.2(2) . .
C33 C32 C37 123.4(4) . .
C37 C32 Ni2 126.2(3) . .
C29 C33 Ni2 71.6(2) . .
C29 C33 C32 108.7(3) . .
C29 C33 C38 126.9(4) . .
C32 C33 Ni2 71.6(2) . .
C32 C33 C38 124.4(4) . .
C38 C33 Ni2 123.9(3) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C33 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
C33 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O2 C39 C40 120.7(3) . .
O2 C39 C44 121.8(3) . .
C40 C39 C44 117.5(3) . .
C39 C40 H40 119.8 . .
C41 C40 C39 120.4(4) . .
C41 C40 H40 119.8 . .
C40 C41 H41 119.1 . .
C40 C41 C42 121.8(4) . .
C42 C41 H41 119.1 . .
C41 C42 H42 120.5 . .
C43 C42 C41 119.1(4) . .
C43 C42 H42 120.5 . .
C42 C43 H43 119.8 . .
C42 C43 C44 120.4(4) . .
C44 C43 H43 119.8 . .
C39 C44 P2 112.2(3) . .
C43 C44 P2 126.9(3) . .
C43 C44 C39 120.8(3) . .
C46 C45 P2 121.8(3) . .
C46 C45 C50 119.1(3) . .
C50 C45 P2 119.1(3) . .
C45 C46 H46 119.8 . .
C45 C46 C47 120.5(3) . .
C47 C46 H46 119.8 . .
C46 C47 H47 119.9 . .
C48 C47 C46 120.2(3) . .
C48 C47 H47 119.9 . .
C47 C48 H48 120.3 . .
C47 C48 C49 119.5(3) . .
C49 C48 H48 120.3 . .
C48 C49 H49 119.8 . .
C50 C49 C48 120.3(4) . .
C50 C49 H49 119.8 . .
C45 C50 H50 119.8 . .
C49 C50 C45 120.5(3) . .
C49 C50 H50 119.8 . .
C52 C51 P2 119.8(3) . .
C52 C51 C56 118.6(3) . .
C56 C51 P2 121.3(3) . .
C51 C52 H52 119.6 . .
C51 C52 C53 120.8(4) . .
C53 C52 H52 119.6 . .
C52 C53 H53 119.9 . .
C54 C53 C52 120.1(4) . .
C54 C53 H53 119.9 . .
C53 C54 H54 120.2 . .
C55 C54 C53 119.6(4) . .
C55 C54 H54 120.2 . .
C54 C55 H55 119.6 . .
C54 C55 C56 120.7(4) . .
C56 C55 H55 119.6 . .
C51 C56 H56 119.9 . .
C55 C56 C51 120.2(3) . .
C55 C56 H56 119.9 . .
C57 O3 C60 104.1(7) . .
O3 C57 H57A 110.7 . .
O3 C57 H57B 110.7 . .
O3 C57 C58 105.1(8) . .
H57A C57 H57B 108.8 . .
C58 C57 H57A 110.7 . .
C58 C57 H57B 110.7 . .
C57 C58 H58A 110.6 . .
C57 C58 H58B 110.6 . .
H58A C58 H58B 108.8 . .
C59 C58 C57 105.6(9) . .
C59 C58 H58A 110.6 . .
C59 C58 H58B 110.6 . .
C58 C59 H59A 109.0 . .
C58 C59 H59B 109.0 . .
C58 C59 C60 112.8(7) . .
H59A C59 H59B 107.8 . .
C60 C59 H59A 109.0 . .
C60 C59 H59B 109.0 . .
O3 C60 H60A 111.3 . .
O3 C60 H60B 111.3 . .
C59 C60 O3 102.3(8) . .
C59 C60 H60A 111.3 . .
C59 C60 H60B 111.3 . .
H60A C60 H60B 109.2 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C2AA C0AA H0AA 109.5 . .
C2AA C0AA H0AB 109.5 . .
C2AA C0AA H0AC 109.5 . .
C0AA C2AA H2AA 112.1 . .
C0AA C2AA H2AB 112.1 . .
H2AA C2AA H2AB 109.8 . .
C1AA C2AA C0AA 98.2(9) . .
C1AA C2AA H2AA 112.1 . .
C1AA C2AA H2AB 112.1 . .
C2AA C1AA C1AA 103.0(10) . 2_565
C2AA C1AA H1AA 111.2 . .
C2AA C1AA H1AB 111.2 . .
C1AA C1AA H1AA 111.2 2_565 .
C1AA C1AA H1AB 111.2 2_565 .
H1AA C1AA H1AB 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 P1 2.1290(10) .
Ni1 O1 1.891(3) .
Ni1 C1 2.139(4) .
Ni1 C2 2.143(4) .
Ni1 C3 2.040(4) .
Ni1 C4 2.146(4) .
Ni1 C5 2.134(4) .
P1 C16 1.794(4) .
P1 C17 1.816(4) .
P1 C23 1.824(3) .
O1 C11 1.318(4) .
C1 C2 1.388(6) .
C1 C5 1.474(5) .
C1 C6 1.485(6) .
C2 C3 1.459(5) .
C2 C7 1.504(6) .
C3 C4 1.438(6) .
C3 C8 1.490(6) .
C4 C5 1.398(6) .
C4 C9 1.506(6) .
C5 C10 1.493(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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 1.420(5) .
C11 C16 1.414(5) .
C12 H12 0.9300 .
C12 C13 1.385(6) .
C13 H13 0.9300 .
C13 C14 1.401(6) .
C14 H14 0.9300 .
C14 C15 1.377(5) .
C15 H15 0.9300 .
C15 C16 1.407(5) .
C17 C18 1.395(5) .
C17 C22 1.406(5) .
C18 H18 0.9300 .
C18 C19 1.390(5) .
C19 H19 0.9300 .
C19 C20 1.379(6) .
C20 H20 0.9300 .
C20 C21 1.388(6) .
C21 H21 0.9300 .
C21 C22 1.383(6) .
C22 H22 0.9300 .
C23 C24 1.387(5) .
C23 C28 1.391(5) .
C24 H24 0.9300 .
C24 C25 1.395(5) .
C25 H25 0.9300 .
C25 C26 1.377(6) .
C26 H26 0.9300 .
C26 C27 1.383(7) .
C27 H27 0.9300 .
C27 C28 1.395(5) .
C28 H28 0.9300 .
Ni2 P2 2.1256(10) .
Ni2 O2 1.885(3) .
Ni2 C29 2.138(4) .
Ni2 C30 2.050(4) .
Ni2 C31 2.156(4) .
Ni2 C32 2.164(4) .
Ni2 C33 2.117(4) .
P2 C44 1.794(3) .
P2 C45 1.826(3) .
P2 C51 1.819(3) .
O2 C39 1.315(5) .
C29 C30 1.445(5) .
C29 C33 1.398(6) .
C29 C34 1.508(6) .
C30 C31 1.461(5) .
C30 C35 1.490(5) .
C31 C32 1.390(5) .
C31 C36 1.499(5) .
C32 C33 1.473(5) .
C32 C37 1.487(6) .
C33 C38 1.496(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.416(5) .
C39 C44 1.419(5) .
C40 H40 0.9300 .
C40 C41 1.380(6) .
C41 H41 0.9300 .
C41 C42 1.393(6) .
C42 H42 0.9300 .
C42 C43 1.384(5) .
C43 H43 0.9300 .
C43 C44 1.403(5) .
C45 C46 1.388(5) .
C45 C50 1.394(5) .
C46 H46 0.9300 .
C46 C47 1.395(5) .
C47 H47 0.9300 .
C47 C48 1.382(6) .
C48 H48 0.9300 .
C48 C49 1.395(6) .
C49 H49 0.9300 .
C49 C50 1.382(5) .
C50 H50 0.9300 .
C51 C52 1.391(5) .
C51 C56 1.399(5) .
C52 H52 0.9300 .
C52 C53 1.393(5) .
C53 H53 0.9300 .
C53 C54 1.384(6) .
C54 H54 0.9300 .
C54 C55 1.380(6) .
C55 H55 0.9300 .
C55 C56 1.391(5) .
C56 H56 0.9300 .
O3 C57 1.477(11) .
O3 C60 1.512(11) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C57 C58 1.491(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.362(13) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.486(14) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C0AA H0AA 0.9600 .
C0AA H0AB 0.9600 .
C0AA H0AC 0.9600 .
C0AA C2AA 1.873(16) .
C2AA H2AA 0.9700 .
C2AA H2AB 0.9700 .
C2AA C1AA 1.506(16) .
C1AA C1AA 1.68(3) 2_565
C1AA H1AA 0.9700 .
C1AA H1AB 0.9700 .
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_4
Ni1 P1 C16 C11 1.7(3) .
Ni1 P1 C16 C15 -179.0(3) .
Ni1 P1 C17 C18 82.9(3) .
Ni1 P1 C17 C22 -92.5(3) .
Ni1 P1 C23 C24 168.1(3) .
Ni1 P1 C23 C28 -16.3(3) .
Ni1 O1 C11 C12 179.0(3) .
Ni1 O1 C11 C16 -0.8(4) .
Ni1 C1 C2 C3 56.3(3) .
Ni1 C1 C2 C7 -121.6(4) .
Ni1 C1 C5 C4 -61.5(3) .
Ni1 C1 C5 C10 118.2(4) .
Ni1 C2 C3 C4 66.0(3) .
Ni1 C2 C3 C8 -124.8(4) .
Ni1 C3 C4 C5 58.6(3) .
Ni1 C3 C4 C9 -123.9(4) .
Ni1 C4 C5 C1 60.6(3) .
Ni1 C4 C5 C10 -119.1(4) .
P1 Ni1 O1 C11 1.6(2) .
P1 C17 C18 C19 -175.0(3) .
P1 C17 C22 C21 175.6(3) .
P1 C23 C24 C25 175.1(3) .
P1 C23 C28 C27 -175.1(3) .
O1 C11 C12 C13 179.9(3) .
O1 C11 C16 P1 -0.8(4) .
O1 C11 C16 C15 179.8(3) .
C1 Ni1 O1 C11 -153.5(2) .
C1 C2 C3 Ni1 -59.5(3) .
C1 C2 C3 C4 6.6(4) .
C1 C2 C3 C8 175.7(4) .
C2 Ni1 O1 C11 -128.9(3) .
C2 C1 C5 Ni1 60.8(3) .
C2 C1 C5 C4 -0.7(4) .
C2 C1 C5 C10 179.0(4) .
C2 C3 C4 Ni1 -65.7(3) .
C2 C3 C4 C5 -7.0(4) .
C2 C3 C4 C9 170.5(4) .
C3 Ni1 O1 C11 -176.7(5) .
C3 C4 C5 Ni1 -55.9(3) .
C3 C4 C5 C1 4.8(4) .
C3 C4 C5 C10 -174.9(4) .
C4 Ni1 O1 C11 140.6(2) .
C5 Ni1 O1 C11 165.6(3) .
C5 C1 C2 Ni1 -59.8(3) .
C5 C1 C2 C3 -3.5(4) .
C5 C1 C2 C7 178.6(4) .
C6 C1 C2 Ni1 119.6(4) .
C6 C1 C2 C3 175.9(4) .
C6 C1 C2 C7 -2.0(7) .
C6 C1 C5 Ni1 -118.7(4) .
C6 C1 C5 C4 179.8(4) .
C6 C1 C5 C10 -0.5(6) .
C7 C2 C3 Ni1 118.5(4) .
C7 C2 C3 C4 -175.5(4) .
C7 C2 C3 C8 -6.3(6) .
C8 C3 C4 Ni1 124.9(4) .
C8 C3 C4 C5 -176.5(4) .
C8 C3 C4 C9 1.0(6) .
C9 C4 C5 Ni1 126.7(4) .
C9 C4 C5 C1 -172.7(4) .
C9 C4 C5 C10 7.6(7) .
C11 C12 C13 C14 0.6(6) .
C12 C11 C16 P1 179.4(3) .
C12 C11 C16 C15 0.0(5) .
C12 C13 C14 C15 -0.6(6) .
C13 C14 C15 C16 0.2(6) .
C14 C15 C16 P1 -179.2(3) .
C14 C15 C16 C11 0.1(5) .
C16 P1 C17 C18 -26.9(3) .
C16 P1 C17 C22 157.7(3) .
C16 P1 C23 C24 -80.8(3) .
C16 P1 C23 C28 94.8(3) .
C16 C11 C12 C13 -0.3(5) .
C17 P1 C16 C11 124.7(3) .
C17 P1 C16 C15 -56.0(3) .
C17 P1 C23 C24 32.4(4) .
C17 P1 C23 C28 -152.0(3) .
C17 C18 C19 C20 -0.6(6) .
C18 C17 C22 C21 0.1(6) .
C18 C19 C20 C21 0.1(6) .
C19 C20 C21 C22 0.5(7) .
C20 C21 C22 C17 -0.6(6) .
C22 C17 C18 C19 0.5(5) .
C23 P1 C16 C11 -124.5(3) .
C23 P1 C16 C15 54.8(3) .
C23 P1 C17 C18 -139.8(3) .
C23 P1 C17 C22 44.8(3) .
C23 C24 C25 C26 -0.1(7) .
C24 C23 C28 C27 0.6(6) .
C24 C25 C26 C27 0.4(7) .
C25 C26 C27 C28 -0.2(7) .
C26 C27 C28 C23 -0.3(7) .
C28 C23 C24 C25 -0.4(6) .
Ni2 P2 C44 C39 1.0(3) .
Ni2 P2 C44 C43 -178.9(3) .
Ni2 P2 C45 C46 -168.1(2) .
Ni2 P2 C45 C50 13.6(3) .
Ni2 P2 C51 C52 -76.9(3) .
Ni2 P2 C51 C56 95.9(3) .
Ni2 O2 C39 C40 -179.8(3) .
Ni2 O2 C39 C44 0.4(4) .
Ni2 C29 C30 C31 65.9(3) .
Ni2 C29 C30 C35 -125.9(4) .
Ni2 C29 C33 C32 -62.4(3) .
Ni2 C29 C33 C38 119.1(4) .
Ni2 C30 C31 C32 59.6(3) .
Ni2 C30 C31 C36 -119.8(4) .
Ni2 C31 C32 C33 58.2(3) .
Ni2 C31 C32 C37 -121.6(4) .
Ni2 C32 C33 C29 62.4(3) .
Ni2 C32 C33 C38 -119.0(4) .
P2 Ni2 O2 C39 0.3(2) .
P2 C45 C46 C47 -178.6(3) .
P2 C45 C50 C49 178.3(3) .
P2 C51 C52 C53 170.8(3) .
P2 C51 C56 C55 -171.5(3) .
O2 C39 C40 C41 -178.9(4) .
O2 C39 C44 P2 -1.0(4) .
O2 C39 C44 C43 178.9(3) .
C29 Ni2 O2 C39 -143.3(3) .
C29 C30 C31 Ni2 -65.5(3) .
C29 C30 C31 C32 -5.9(4) .
C29 C30 C31 C36 174.7(4) .
C30 Ni2 O2 C39 -171.0(4) .
C30 C29 C33 Ni2 56.3(3) .
C30 C29 C33 C32 -6.1(4) .
C30 C29 C33 C38 175.4(4) .
C30 C31 C32 Ni2 -56.1(3) .
C30 C31 C32 C33 2.2(4) .
C30 C31 C32 C37 -177.7(4) .
C31 Ni2 O2 C39 126.5(3) .
C31 C32 C33 Ni2 -59.9(3) .
C31 C32 C33 C29 2.5(4) .
C31 C32 C33 C38 -178.9(4) .
C32 Ni2 O2 C39 148.5(3) .
C33 Ni2 O2 C39 -171.1(3) .
C33 C29 C30 Ni2 -58.5(3) .
C33 C29 C30 C31 7.4(4) .
C33 C29 C30 C35 175.7(4) .
C34 C29 C30 Ni2 120.8(4) .
C34 C29 C30 C31 -173.3(4) .
C34 C29 C30 C35 -5.0(7) .
C34 C29 C33 Ni2 -123.0(4) .
C34 C29 C33 C32 174.7(4) .
C34 C29 C33 C38 -3.9(7) .
C35 C30 C31 Ni2 125.9(4) .
C35 C30 C31 C32 -174.4(4) .
C35 C30 C31 C36 6.1(6) .
C36 C31 C32 Ni2 123.3(4) .
C36 C31 C32 C33 -178.4(4) .
C36 C31 C32 C37 1.8(7) .
C37 C32 C33 Ni2 119.9(4) .
C37 C32 C33 C29 -177.7(4) .
C37 C32 C33 C38 0.9(6) .
C39 C40 C41 C42 -0.3(7) .
C40 C39 C44 P2 179.2(3) .
C40 C39 C44 C43 -1.0(5) .
C40 C41 C42 C43 -0.2(7) .
C41 C42 C43 C44 0.2(6) .
C42 C43 C44 P2 -179.7(3) .
C42 C43 C44 C39 0.4(5) .
C44 P2 C45 C46 78.8(3) .
C44 P2 C45 C50 -99.5(3) .
C44 P2 C51 C52 31.2(3) .
C44 P2 C51 C56 -156.1(3) .
C44 C39 C40 C41 0.9(6) .
C45 P2 C44 C39 130.0(3) .
C45 P2 C44 C43 -49.8(3) .
C45 P2 C51 C52 145.2(3) .
C45 P2 C51 C56 -42.0(3) .
C45 C46 C47 C48 0.3(6) .
C46 C45 C50 C49 0.0(5) .
C46 C47 C48 C49 0.0(6) .
C47 C48 C49 C50 -0.4(6) .
C48 C49 C50 C45 0.4(6) .
C50 C45 C46 C47 -0.3(5) .
C51 P2 C44 C39 -118.6(3) .
C51 P2 C44 C43 61.5(3) .
C51 P2 C45 C46 -34.7(3) .
C51 P2 C45 C50 147.0(3) .
C51 C52 C53 C54 1.2(6) .
C52 C51 C56 C55 1.4(5) .
C52 C53 C54 C55 0.6(6) .
C53 C54 C55 C56 -1.3(6) .
C54 C55 C56 C51 0.3(6) .
C56 C51 C52 C53 -2.1(6) .
O3 C57 C58 C59 -27.3(12) .
C57 O3 C60 C59 -24.6(10) .
C57 C58 C59 C60 11.5(14) .
C58 C59 C60 O3 8.3(13) .
C60 O3 C57 C58 32.1(11) .
C0AA C2AA C1AA C1AA -177.4(10) 2_565
