#------------------------------------------------------------------------------
#$Date: 2021-04-20 00:23:12 +0300 (Tue, 20 Apr 2021) $
#$Revision: 264315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518614.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_4518614
loop_
_publ_author_name
'Schiebel, Eva'
'Voccia, Maria'
'Falivene, Laura'
'Caporaso, Lucia'
'Mecking, Stefan'
_publ_section_title
;
 The Impact of Charge in a Ni(II) Polymerization Catalyst
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5358
_journal_page_last               5368
_journal_paper_doi               10.1021/acscatal.1c00778
_journal_year                    2021
_chemical_formula_moiety         'C59 H60 N2 Ni O'
_chemical_formula_sum            'C59 H60 N2 Ni O'
_chemical_formula_weight         871.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.372(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2781(5)
_cell_length_b                   22.6085(10)
_cell_length_c                   18.0159(7)
_cell_measurement_reflns_used    39664
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.80
_cell_volume                     4798.2(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
 360 frames, detector distance = 90 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.037
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.392
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         10472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+1.6502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7421
_reflns_number_total             10472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00778_si_004.cif
_cod_data_source_block           esrs11
_cod_database_code               4518614
_shelx_shelxl_version_number     2018/3
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H13C)=Sof(H13D)=Sof(H15C)=Sof(H15D)=Sof(C14B)=Sof(H14B)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(H15A)=Sof(H15B)=Sof(C14A)=Sof(H14A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C12(H12), C18(H18), C19(H19), C20(H20), C23(H23),
 C26(H26), C29(H29), C31(H31), C34(H34), C37(H37), C40(H40), C41(H41), C42(H42),
  C45(H45), C48(H48), C51(H51), C53(H53), C56(H56), C59(H59)
3.c X=CH2 refined with riding coordinates:
 C13(H13C,H13D), C13(H13A,H13B), C15(H15A,H15B), C15(H15C,H15D)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C),
 C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21122(3) 0.57900(2) 0.84978(2) 0.02674(11) Uani 1 1 d . . . . .
O1 O 0.27925(14) 0.57314(7) 0.76868(10) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.28430(16) 0.51035(9) 0.90393(11) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.34124(17) 0.58056(9) 0.56262(11) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.32096(19) 0.52467(10) 0.74868(13) 0.0250(5) Uani 1 1 d . . . . .
C2 C 0.34129(19) 0.47243(10) 0.79413(13) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.33283(19) 0.47091(10) 0.87149(13) 0.0247(5) Uani 1 1 d . . . . .
H3 H 0.365871 0.437877 0.902243 0.030 Uiso 1 1 calc R . . . .
C4 C 0.37700(19) 0.42032(10) 0.76495(14) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.388823 0.385777 0.796235 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3956(2) 0.41720(10) 0.69271(14) 0.0256(5) Uani 1 1 d . . . . .
C6 C 0.4316(2) 0.36038(11) 0.65994(14) 0.0277(5) Uani 1 1 d . . . . .
C7 C 0.4368(2) 0.30775(11) 0.71377(16) 0.0372(6) Uani 1 1 d . . . . .
H7A H 0.492865 0.315589 0.763507 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.458855 0.272223 0.690382 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.362057 0.301630 0.722012 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.3453(2) 0.34590(12) 0.58204(15) 0.0346(6) Uani 1 1 d . . . . .
H8A H 0.269947 0.340651 0.589634 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.367982 0.309377 0.561127 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.342985 0.378434 0.545686 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.5495(2) 0.36914(12) 0.64824(16) 0.0342(6) Uani 1 1 d . . . . .
H9A H 0.545827 0.400229 0.609711 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.574617 0.332076 0.630125 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.603388 0.380699 0.697406 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.38298(19) 0.47037(11) 0.65063(13) 0.0263(5) Uani 1 1 d . . . . .
H10 H 0.398508 0.470304 0.601866 0.032 Uiso 1 1 calc R . . . .
C11 C 0.34901(19) 0.52268(10) 0.67689(13) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.3433(2) 0.57827(11) 0.63404(14) 0.0267(5) Uani 1 1 d . . . . .
H12 H 0.341031 0.614364 0.660556 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1159(3) 0.64870(15) 0.7990(2) 0.0579(9) Uani 1 1 d . . . . .
H13C H 0.195325 0.655338 0.810039 0.069 Uiso 0.300(13) 1 calc R . P A 2
H13D H 0.066306 0.661647 0.751168 0.069 Uiso 0.300(13) 1 calc R . P A 2
H13A H 0.086910 0.614674 0.768957 0.069 Uiso 0.700(13) 1 calc R . P A 1
H13B H 0.134025 0.683135 0.774608 0.069 Uiso 0.700(13) 1 calc R . P A 1
C15 C 0.1065(2) 0.59893(14) 0.91472(18) 0.0429(7) Uani 1 1 d . . . . .
H15A H 0.077285 0.564139 0.886522 0.051 Uiso 0.700(13) 1 calc R . P A 1
H15B H 0.118479 0.600081 0.969147 0.051 Uiso 0.700(13) 1 calc R . P A 1
H15C H 0.184027 0.597709 0.943963 0.051 Uiso 0.300(13) 1 calc R . P A 2
H15D H 0.050006 0.582332 0.935237 0.051 Uiso 0.300(13) 1 calc R . P A 2
C16 C 0.29588(19) 0.50093(11) 0.98497(13) 0.0260(5) Uani 1 1 d . . . . .
C17 C 0.3535(2) 0.54316(11) 1.03913(14) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.3657(2) 0.53215(12) 1.11737(14) 0.0311(5) Uani 1 1 d . . . . .
H18 H 0.406098 0.559618 1.155019 0.037 Uiso 1 1 calc R . . . .
C19 C 0.3199(2) 0.48182(12) 1.14127(15) 0.0355(6) Uani 1 1 d . . . . .
H19 H 0.329924 0.474786 1.194769 0.043 Uiso 1 1 calc R . . . .
C20 C 0.2598(2) 0.44220(12) 1.08693(15) 0.0334(6) Uani 1 1 d . . . . .
H20 H 0.226562 0.408563 1.103487 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2466(2) 0.45037(11) 1.00796(14) 0.0291(5) Uani 1 1 d . . . . .
C22 C 0.1784(2) 0.40675(11) 0.95078(14) 0.0307(5) Uani 1 1 d . . . . .
C23 C 0.0616(2) 0.41349(12) 0.92254(16) 0.0356(6) Uani 1 1 d . . . . .
H23 H 0.025589 0.445589 0.940148 0.043 Uiso 1 1 calc R . . . .
C24 C -0.0036(2) 0.37390(13) 0.86871(16) 0.0387(6) Uani 1 1 d . . . . .
C25 C -0.1306(3) 0.38099(17) 0.8388(2) 0.0550(8) Uani 1 1 d . . . . .
H25A H -0.165156 0.372568 0.880507 0.083 Uiso 1 1 calc GR . . . .
H25B H -0.160442 0.353385 0.795964 0.083 Uiso 1 1 calc GR . . . .
H25C H -0.148673 0.421622 0.820549 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.0518(2) 0.32789(12) 0.84288(16) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.008694 0.301828 0.804335 0.047 Uiso 1 1 calc R . . . .
C27 C 0.1678(2) 0.31887(12) 0.87151(15) 0.0354(6) Uani 1 1 d . . . . .
C28 C 0.2241(3) 0.26660(12) 0.84585(17) 0.0424(7) Uani 1 1 d . . . . .
H28A H 0.306281 0.273206 0.859437 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.194318 0.261801 0.789700 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.208463 0.230789 0.871729 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.2301(2) 0.35844(11) 0.92623(15) 0.0318(5) Uani 1 1 d . . . . .
H29 H 0.309441 0.352501 0.947332 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3952(2) 0.60077(11) 1.01620(14) 0.0277(5) Uani 1 1 d . . . . .
C31 C 0.3795(2) 0.65246(11) 1.05514(14) 0.0316(5) Uani 1 1 d . . . . .
H31 H 0.348170 0.649368 1.097558 0.038 Uiso 1 1 calc R . . . .
C32 C 0.4085(2) 0.70820(12) 1.03347(15) 0.0336(6) Uani 1 1 d . . . . .
C33 C 0.3901(3) 0.76285(12) 1.07629(17) 0.0441(7) Uani 1 1 d . . . . .
H33A H 0.321442 0.757970 1.093242 0.066 Uiso 1 1 calc GR . . . .
H33B H 0.381182 0.797228 1.041967 0.066 Uiso 1 1 calc GR . . . .
H33C H 0.455612 0.768885 1.121510 0.066 Uiso 1 1 calc GR . . . .
C34 C 0.4525(2) 0.71216(12) 0.97052(15) 0.0342(6) Uani 1 1 d . . . . .
H34 H 0.470377 0.749943 0.954071 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4709(2) 0.66165(12) 0.93089(15) 0.0330(6) Uani 1 1 d . . . . .
C36 C 0.5155(3) 0.66678(13) 0.86090(17) 0.0423(7) Uani 1 1 d . . . . .
H36A H 0.597503 0.659520 0.876406 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.500209 0.706605 0.838960 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.477600 0.637532 0.822031 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.4449(2) 0.60650(11) 0.95537(14) 0.0289(5) Uani 1 1 d . . . . .
H37 H 0.461010 0.571953 0.930365 0.035 Uiso 1 1 calc R . . . .
C38 C 0.3467(2) 0.63781(10) 0.53162(13) 0.0264(5) Uani 1 1 d . . . . .
C39 C 0.4498(2) 0.66953(11) 0.55040(13) 0.0271(5) Uani 1 1 d . . . . .
C40 C 0.4510(2) 0.72573(11) 0.51760(14) 0.0298(5) Uani 1 1 d . . . . .
H40 H 0.519642 0.747816 0.530324 0.036 Uiso 1 1 calc R . . . .
C41 C 0.3550(2) 0.74967(11) 0.46735(14) 0.0313(5) Uani 1 1 d . . . . .
H41 H 0.357488 0.787879 0.445954 0.038 Uiso 1 1 calc R . . . .
C42 C 0.2548(2) 0.71753(11) 0.44829(15) 0.0323(6) Uani 1 1 d . . . . .
H42 H 0.189053 0.733875 0.413061 0.039 Uiso 1 1 calc R . . . .
C43 C 0.2486(2) 0.66175(11) 0.47973(14) 0.0294(5) Uani 1 1 d . . . . .
C44 C 0.1390(2) 0.62891(11) 0.45996(15) 0.0323(6) Uani 1 1 d . . . . .
C45 C 0.0828(2) 0.61619(12) 0.51559(17) 0.0382(6) Uani 1 1 d . . . . .
H45 H 0.114486 0.629085 0.567381 0.046 Uiso 1 1 calc R . . . .
C46 C -0.0195(2) 0.58470(13) 0.4961(2) 0.0444(7) Uani 1 1 d . . . . .
C47 C -0.0790(3) 0.57135(15) 0.5574(2) 0.0567(9) Uani 1 1 d . . . . .
H47A H -0.023770 0.572644 0.608638 0.085 Uiso 1 1 calc GR . . . .
H47B H -0.113236 0.531895 0.548401 0.085 Uiso 1 1 calc GR . . . .
H47C H -0.138387 0.600886 0.554720 0.085 Uiso 1 1 calc GR . . . .
C48 C -0.0640(2) 0.56525(13) 0.42082(19) 0.0436(7) Uani 1 1 d . . . . .
H48 H -0.133225 0.543738 0.407425 0.052 Uiso 1 1 calc R . . . .
C49 C -0.0094(2) 0.57650(12) 0.36441(18) 0.0400(7) Uani 1 1 d . . . . .
C50 C -0.0564(3) 0.55185(15) 0.28376(19) 0.0523(8) Uani 1 1 d . . . . .
H50A H -0.114903 0.578565 0.253212 0.078 Uiso 1 1 calc GR . . . .
H50B H -0.089801 0.512836 0.286625 0.078 Uiso 1 1 calc GR . . . .
H50C H 0.004937 0.548147 0.259114 0.078 Uiso 1 1 calc GR . . . .
C51 C 0.0904(2) 0.60916(12) 0.38437(16) 0.0346(6) Uani 1 1 d . . . . .
H51 H 0.126546 0.618310 0.345618 0.042 Uiso 1 1 calc R . . . .
C52 C 0.5567(2) 0.64523(11) 0.60372(14) 0.0279(5) Uani 1 1 d . . . . .
C53 C 0.5922(2) 0.58730(11) 0.59850(14) 0.0283(5) Uani 1 1 d . . . . .
H53 H 0.546858 0.561780 0.560215 0.034 Uiso 1 1 calc R . . . .
C54 C 0.6927(2) 0.56604(11) 0.64811(15) 0.0304(5) Uani 1 1 d . . . . .
C55 C 0.7281(2) 0.50270(12) 0.64257(17) 0.0373(6) Uani 1 1 d . . . . .
H55A H 0.695899 0.477756 0.675573 0.056 Uiso 1 1 calc GR . . . .
H55B H 0.811096 0.499919 0.659714 0.056 Uiso 1 1 calc GR . . . .
H55C H 0.700285 0.489256 0.588814 0.056 Uiso 1 1 calc GR . . . .
C56 C 0.7592(2) 0.60424(12) 0.70317(15) 0.0334(6) Uani 1 1 d . . . . .
H56 H 0.828209 0.590136 0.737165 0.040 Uiso 1 1 calc R . . . .
C57 C 0.7270(2) 0.66223(12) 0.70955(15) 0.0341(6) Uani 1 1 d . . . . .
C58 C 0.7990(3) 0.70352(14) 0.76909(17) 0.0478(7) Uani 1 1 d . . . . .
H58A H 0.839298 0.730918 0.743915 0.072 Uiso 1 1 calc GR . . . .
H58B H 0.854205 0.680535 0.808406 0.072 Uiso 1 1 calc GR . . . .
H58C H 0.750368 0.725985 0.793696 0.072 Uiso 1 1 calc GR . . . .
C59 C 0.6260(2) 0.68233(12) 0.65980(14) 0.0320(5) Uani 1 1 d . . . . .
H59 H 0.603255 0.722087 0.663822 0.038 Uiso 1 1 calc R . . . .
C14A C 0.1316(5) 0.6481(2) 0.8763(3) 0.0362(13) Uani 0.700(13) 1 d . . P A 1
H14A H 0.178216 0.680376 0.907958 0.043 Uiso 0.700(13) 1 calc R . P A 1
C14B C 0.0775(15) 0.6234(8) 0.8464(8) 0.054(5) Uani 0.300(13) 1 d . . P A 2
H14B H 0.013157 0.598865 0.814979 0.065 Uiso 0.300(13) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 7 0.1435
1 -3 -2 0.0689
-18 -3 20 0.0993
18 5 3 0.0934
-16 -17 -13 0.1132
7 13 6 0.0829
-11 5 1 0.0957
9 9 -19 0.1389
-8 12 5 0.0911
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
_geom_angle_publ_flag
O1 Ni1 N1 95.26(8) . . ?
O1 Ni1 C13 91.72(11) . . ?
O1 Ni1 C15 163.94(10) . . ?
O1 Ni1 C14A 127.10(14) . . ?
O1 Ni1 C14B 125.3(4) . . ?
N1 Ni1 C13 171.94(12) . . ?
N1 Ni1 C15 99.74(10) . . ?
N1 Ni1 C14A 135.33(15) . . ?
C15 Ni1 C13 72.93(12) . . ?
C14A Ni1 C13 39.57(18) . . ?
C14A Ni1 C15 40.72(16) . . ?
C14B Ni1 N1 135.8(4) . . ?
C14B Ni1 C13 36.3(4) . . ?
C14B Ni1 C15 38.6(4) . . ?
C1 O1 Ni1 124.70(15) . . ?
C3 N1 Ni1 122.36(16) . . ?
C3 N1 C16 115.3(2) . . ?
C16 N1 Ni1 122.23(15) . . ?
C12 N2 C38 116.3(2) . . ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C11 119.4(2) . . ?
C2 C1 C11 116.6(2) . . ?
C1 C2 C3 122.3(2) . . ?
C4 C2 C1 120.2(2) . . ?
C4 C2 C3 117.4(2) . . ?
N1 C3 C2 126.3(2) . . ?
N1 C3 H3 116.9 . . ?
C2 C3 H3 116.9 . . ?
C2 C4 H4 118.5 . . ?
C5 C4 C2 123.0(2) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 123.2(2) . . ?
C4 C5 C10 116.1(2) . . ?
C10 C5 C6 120.7(2) . . ?
C5 C6 C8 109.38(19) . . ?
C5 C6 C9 109.3(2) . . ?
C7 C6 C5 112.0(2) . . ?
C7 C6 C8 108.0(2) . . ?
C7 C6 C9 108.4(2) . . ?
C9 C6 C8 109.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10 118.5 . . ?
C11 C10 C5 123.1(2) . . ?
C11 C10 H10 118.5 . . ?
C1 C11 C12 117.5(2) . . ?
C10 C11 C1 120.6(2) . . ?
C10 C11 C12 121.9(2) . . ?
N2 C12 C11 123.2(2) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
Ni1 C13 H13C 66.4 . . ?
Ni1 C13 H13D 142.4 . . ?
Ni1 C13 H13A 72.7 . . ?
Ni1 C13 H13B 131.9 . . ?
H13C C13 H13D 120.0 . . ?
H13A C13 H13B 120.0 . . ?
C14A C13 Ni1 68.3(2) . . ?
C14A C13 H13A 120.0 . . ?
C14A C13 H13B 120.0 . . ?
C14B C13 Ni1 66.9(5) . . ?
C14B C13 H13C 120.0 . . ?
C14B C13 H13D 120.0 . . ?
Ni1 C15 H15A 73.2 . . ?
Ni1 C15 H15B 131.7 . . ?
Ni1 C15 H15C 67.2 . . ?
Ni1 C15 H15D 142.3 . . ?
H15A C15 H15B 120.0 . . ?
H15C C15 H15D 120.0 . . ?
C14A C15 Ni1 67.9(2) . . ?
C14A C15 H15A 120.0 . . ?
C14A C15 H15B 120.0 . . ?
C14B C15 Ni1 66.2(5) . . ?
C14B C15 H15C 120.0 . . ?
C14B C15 H15D 120.0 . . ?
C17 C16 N1 119.3(2) . . ?
C17 C16 C21 121.4(2) . . ?
C21 C16 N1 119.3(2) . . ?
C16 C17 C30 122.9(2) . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 C30 119.0(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C22 122.3(2) . . ?
C20 C21 C16 118.0(2) . . ?
C20 C21 C22 119.6(2) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 C29 119.0(2) . . ?
C29 C22 C21 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 120.9(3) . . ?
C26 C24 C23 118.2(3) . . ?
C26 C24 C25 120.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 118.9 . . ?
C27 C26 C24 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 C29 118.1(3) . . ?
C29 C27 C28 120.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29 119.4 . . ?
C27 C29 C22 121.3(3) . . ?
C27 C29 H29 119.4 . . ?
C31 C30 C17 118.6(2) . . ?
C37 C30 C17 123.6(2) . . ?
C37 C30 C31 117.7(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(2) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 120.7(2) . . ?
C34 C32 C31 118.4(2) . . ?
C34 C32 C33 120.9(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34 119.3 . . ?
C32 C34 C35 121.3(2) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C36 120.7(2) . . ?
C37 C35 C34 119.0(2) . . ?
C37 C35 C36 120.2(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37 119.3 . . ?
C35 C37 C30 121.4(2) . . ?
C35 C37 H37 119.3 . . ?
C39 C38 N2 120.5(2) . . ?
C43 C38 N2 119.1(2) . . ?
C43 C38 C39 120.4(2) . . ?
C38 C39 C52 122.2(2) . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 C52 119.5(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.5(2) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.4(2) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C44 120.9(2) . . ?
C42 C43 C38 118.9(2) . . ?
C42 C43 C44 120.2(2) . . ?
C45 C44 C43 121.8(2) . . ?
C51 C44 C43 120.1(2) . . ?
C51 C44 C45 118.2(3) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(3) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C47 120.0(3) . . ?
C48 C46 C45 119.1(3) . . ?
C48 C46 C47 120.9(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48 119.3 . . ?
C46 C48 C49 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 120.3(3) . . ?
C51 C49 C48 118.7(3) . . ?
C51 C49 C50 121.0(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51 119.1 . . ?
C49 C51 C44 121.7(3) . . ?
C49 C51 H51 119.1 . . ?
C53 C52 C39 122.5(2) . . ?
C53 C52 C59 118.3(2) . . ?
C59 C52 C39 119.2(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(2) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 120.4(2) . . ?
C53 C54 C56 118.6(2) . . ?
C56 C54 C55 121.0(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56 119.2 . . ?
C57 C56 C54 121.6(2) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 C58 121.5(2) . . ?
C56 C57 C59 118.8(2) . . ?
C59 C57 C58 119.7(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 H59 119.3 . . ?
C57 C59 C52 121.4(2) . . ?
C57 C59 H59 119.3 . . ?
Ni1 C14A H14A 118.2 . . ?
C13 C14A Ni1 72.1(2) . . ?
C13 C14A C15 122.2(5) . . ?
C13 C14A H14A 118.2 . . ?
C15 C14A Ni1 71.4(2) . . ?
C15 C14A H14A 118.2 . . ?
Ni1 C14B H14B 105.1 . . ?
C13 C14B Ni1 76.8(6) . . ?
C13 C14B C15 143.0(17) . . ?
C13 C14B H14B 105.1 . . ?
C15 C14B Ni1 75.2(5) . . ?
C15 C14B H14B 105.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8809(17) . ?
Ni1 N1 1.916(2) . ?
Ni1 C13 2.022(3) . ?
Ni1 C15 2.019(3) . ?
Ni1 C14A 1.973(4) . ?
Ni1 C14B 1.911(11) . ?
O1 C1 1.303(3) . ?
N1 C3 1.299(3) . ?
N1 C16 1.442(3) . ?
N2 C12 1.281(3) . ?
N2 C38 1.419(3) . ?
C1 C2 1.419(3) . ?
C1 C11 1.430(3) . ?
C2 C3 1.427(3) . ?
C2 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.530(3) . ?
C5 C10 1.406(3) . ?
C6 C7 1.525(3) . ?
C6 C8 1.536(3) . ?
C6 C9 1.533(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 C12 1.466(3) . ?
C12 H12 0.9500 . ?
C13 H13C 0.9500 . ?
C13 H13D 0.9500 . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C13 C14A 1.353(6) . ?
C13 C14B 1.229(14) . ?
C15 H15A 0.9500 . ?
C15 H15B 0.9500 . ?
C15 H15C 0.9500 . ?
C15 H15D 0.9500 . ?
C15 C14A 1.389(6) . ?
C15 C14B 1.304(12) . ?
C16 C17 1.405(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.397(3) . ?
C17 C30 1.500(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(3) . ?
C21 C22 1.500(4) . ?
C22 C23 1.387(4) . ?
C22 C29 1.397(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(4) . ?
C24 C25 1.508(4) . ?
C24 C26 1.393(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 C28 1.506(4) . ?
C27 C29 1.390(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C30 C31 1.404(3) . ?
C30 C37 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C32 C33 1.507(4) . ?
C32 C34 1.390(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.399(4) . ?
C35 C36 1.514(4) . ?
C35 C37 1.390(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.411(3) . ?
C38 C43 1.408(3) . ?
C39 C40 1.403(3) . ?
C39 C52 1.495(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 C44 1.490(4) . ?
C44 C45 1.397(4) . ?
C44 C51 1.397(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(4) . ?
C46 C47 1.516(4) . ?
C46 C48 1.383(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.389(4) . ?
C49 C50 1.511(4) . ?
C49 C51 1.388(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C53 1.392(3) . ?
C52 C59 1.401(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 C55 1.508(4) . ?
C54 C56 1.393(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.383(4) . ?
C57 C58 1.506(4) . ?
C57 C59 1.386(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C14A H14A 1.0000 . ?
C14B H14B 1.0000 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -13.0(3) . . . . ?
Ni1 O1 C1 C11 167.16(16) . . . . ?
Ni1 N1 C3 C2 1.1(3) . . . . ?
Ni1 N1 C16 C17 -58.5(3) . . . . ?
Ni1 N1 C16 C21 119.9(2) . . . . ?
Ni1 C13 C14A C15 -53.2(3) . . . . ?
Ni1 C13 C14B C15 41.6(19) . . . . ?
Ni1 C15 C14A C13 53.5(3) . . . . ?
Ni1 C15 C14B C13 -41.9(19) . . . . ?
O1 C1 C2 C3 -9.2(4) . . . . ?
O1 C1 C2 C4 174.3(2) . . . . ?
O1 C1 C11 C10 -173.7(2) . . . . ?
O1 C1 C11 C12 8.0(3) . . . . ?
N1 Ni1 O1 C1 22.40(19) . . . . ?
N1 C16 C17 C18 -178.5(2) . . . . ?
N1 C16 C17 C30 5.5(3) . . . . ?
N1 C16 C21 C20 179.6(2) . . . . ?
N1 C16 C21 C22 -2.3(4) . . . . ?
N2 C38 C39 C40 179.3(2) . . . . ?
N2 C38 C39 C52 -0.7(3) . . . . ?
N2 C38 C43 C42 -178.8(2) . . . . ?
N2 C38 C43 C44 2.7(3) . . . . ?
C1 C2 C3 N1 15.6(4) . . . . ?
C1 C2 C4 C5 1.0(4) . . . . ?
C1 C11 C12 N2 -163.9(2) . . . . ?
C2 C1 C11 C10 6.4(3) . . . . ?
C2 C1 C11 C12 -171.9(2) . . . . ?
C2 C4 C5 C6 -178.4(2) . . . . ?
C2 C4 C5 C10 3.4(3) . . . . ?
C3 N1 C16 C17 117.6(2) . . . . ?
C3 N1 C16 C21 -64.1(3) . . . . ?
C3 C2 C4 C5 -175.7(2) . . . . ?
C4 C2 C3 N1 -167.8(2) . . . . ?
C4 C5 C6 C7 3.6(3) . . . . ?
C4 C5 C6 C8 123.3(2) . . . . ?
C4 C5 C6 C9 -116.6(3) . . . . ?
C4 C5 C10 C11 -2.9(3) . . . . ?
C5 C10 C11 C1 -2.1(4) . . . . ?
C5 C10 C11 C12 176.1(2) . . . . ?
C6 C5 C10 C11 178.9(2) . . . . ?
C10 C5 C6 C7 -178.3(2) . . . . ?
C10 C5 C6 C8 -58.6(3) . . . . ?
C10 C5 C6 C9 61.5(3) . . . . ?
C10 C11 C12 N2 17.8(4) . . . . ?
C11 C1 C2 C3 170.7(2) . . . . ?
C11 C1 C2 C4 -5.8(3) . . . . ?
C12 N2 C38 C39 74.4(3) . . . . ?
C12 N2 C38 C43 -107.7(3) . . . . ?
C13 Ni1 O1 C1 -153.6(2) . . . . ?
C15 Ni1 O1 C1 -136.7(4) . . . . ?
C16 N1 C3 C2 -174.9(2) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C16 C17 C30 C31 137.0(2) . . . . ?
C16 C17 C30 C37 -40.0(4) . . . . ?
C16 C21 C22 C23 -91.6(3) . . . . ?
C16 C21 C22 C29 89.5(3) . . . . ?
C17 C16 C21 C20 -2.1(4) . . . . ?
C17 C16 C21 C22 176.0(2) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C17 C30 C31 C32 -175.2(2) . . . . ?
C17 C30 C37 C35 172.9(2) . . . . ?
C18 C17 C30 C31 -38.9(3) . . . . ?
C18 C17 C30 C37 144.1(2) . . . . ?
C18 C19 C20 C21 2.1(4) . . . . ?
C19 C20 C21 C16 -0.6(4) . . . . ?
C19 C20 C21 C22 -178.7(2) . . . . ?
C20 C21 C22 C23 86.4(3) . . . . ?
C20 C21 C22 C29 -92.4(3) . . . . ?
C21 C16 C17 C18 3.2(4) . . . . ?
C21 C16 C17 C30 -172.7(2) . . . . ?
C21 C22 C23 C24 179.3(2) . . . . ?
C21 C22 C29 C27 -178.0(2) . . . . ?
C22 C23 C24 C25 179.3(3) . . . . ?
C22 C23 C24 C26 -1.2(4) . . . . ?
C23 C22 C29 C27 3.1(4) . . . . ?
C23 C24 C26 C27 3.1(4) . . . . ?
C24 C26 C27 C28 176.3(2) . . . . ?
C24 C26 C27 C29 -1.8(4) . . . . ?
C25 C24 C26 C27 -177.4(3) . . . . ?
C26 C27 C29 C22 -1.3(4) . . . . ?
C28 C27 C29 C22 -179.5(2) . . . . ?
C29 C22 C23 C24 -1.8(4) . . . . ?
C30 C17 C18 C19 174.4(2) . . . . ?
C30 C31 C32 C33 179.8(2) . . . . ?
C30 C31 C32 C34 1.0(4) . . . . ?
C31 C30 C37 C35 -4.1(4) . . . . ?
C31 C32 C34 C35 -1.9(4) . . . . ?
C32 C34 C35 C36 178.1(2) . . . . ?
C32 C34 C35 C37 -0.2(4) . . . . ?
C33 C32 C34 C35 179.3(2) . . . . ?
C34 C35 C37 C30 3.3(4) . . . . ?
C36 C35 C37 C30 -175.0(2) . . . . ?
C37 C30 C31 C32 1.9(4) . . . . ?
C38 N2 C12 C11 -174.1(2) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C38 C39 C52 C53 45.1(3) . . . . ?
C38 C39 C52 C59 -136.8(2) . . . . ?
C38 C43 C44 C45 63.8(3) . . . . ?
C38 C43 C44 C51 -115.3(3) . . . . ?
C39 C38 C43 C42 -1.0(3) . . . . ?
C39 C38 C43 C44 -179.5(2) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C39 C52 C53 C54 179.1(2) . . . . ?
C39 C52 C59 C57 -178.7(2) . . . . ?
C40 C39 C52 C53 -134.9(3) . . . . ?
C40 C39 C52 C59 43.1(3) . . . . ?
C40 C41 C42 C43 0.9(4) . . . . ?
C41 C42 C43 C38 -0.3(4) . . . . ?
C41 C42 C43 C44 178.3(2) . . . . ?
C42 C43 C44 C45 -114.8(3) . . . . ?
C42 C43 C44 C51 66.2(3) . . . . ?
C43 C38 C39 C40 1.5(3) . . . . ?
C43 C38 C39 C52 -178.5(2) . . . . ?
C43 C44 C45 C46 -179.3(2) . . . . ?
C43 C44 C51 C49 177.5(2) . . . . ?
C44 C45 C46 C47 180.0(2) . . . . ?
C44 C45 C46 C48 1.1(4) . . . . ?
C45 C44 C51 C49 -1.6(4) . . . . ?
C45 C46 C48 C49 -0.2(4) . . . . ?
C46 C48 C49 C50 176.6(3) . . . . ?
C46 C48 C49 C51 -1.5(4) . . . . ?
C47 C46 C48 C49 -179.1(3) . . . . ?
C48 C49 C51 C44 2.4(4) . . . . ?
C50 C49 C51 C44 -175.7(3) . . . . ?
C51 C44 C45 C46 -0.2(4) . . . . ?
C52 C39 C40 C41 179.2(2) . . . . ?
C52 C53 C54 C55 178.5(2) . . . . ?
C52 C53 C54 C56 -0.9(4) . . . . ?
C53 C52 C59 C57 -0.5(4) . . . . ?
C53 C54 C56 C57 0.3(4) . . . . ?
C54 C56 C57 C58 -180.0(3) . . . . ?
C54 C56 C57 C59 0.2(4) . . . . ?
C55 C54 C56 C57 -179.2(2) . . . . ?
C56 C57 C59 C52 -0.1(4) . . . . ?
C58 C57 C59 C52 -179.9(2) . . . . ?
C59 C52 C53 C54 1.0(4) . . . . ?
C14A Ni1 O1 C1 -172.8(3) . . . . ?
C14B Ni1 O1 C1 -138.9(9) . . . . ?
