#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:37:53 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569359.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_1569359
loop_
_publ_author_name
'Li, Qiankun'
'Mu, Hongliang'
'Jian, Zhongbao'
_publ_section_title
;
 Facile access to diverse polyethylenes via neutral salicylaldiminato
 nickel catalysts
;
_journal_issue                   27
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3196
_journal_page_last               3202
_journal_paper_doi               10.1039/D3PY00450C
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H48 N2 Ni O'
_chemical_formula_sum            'C44 H48 N2 Ni O'
_chemical_formula_weight         679.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-05 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.072(3)
_cell_angle_beta                 104.783(2)
_cell_angle_gamma                108.198(2)
_cell_formula_units_Z            4
_cell_length_a                   14.0027(10)
_cell_length_b                   15.4287(13)
_cell_length_c                   20.8968(18)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.662
_cell_measurement_theta_min      2.368
_cell_volume                     3936.5(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157001
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         1.966
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         21343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0531
_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)+(0.0542P)²+2.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14126
_reflns_number_total             21343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3py00450c2.cif
_cod_data_source_block           mo_2022092001_0m_sq
_cod_depositor_comments          'Adding full bibliography for 1569359.cif.'
_cod_database_code               1569359
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.858
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C74(H74), C61(H61), C53(H53), C9(H9), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C66(H66), C32(H32), C63(H63), C43(H43), C57(H57),
 C68(H68), C29(H29), C76(H76), C35(H35), C33(H33), C37(H37), C56(H56), C87(H87),
  C55(H55), C34(H34), C42(H42), C38(H38), C13(H13), C82(H82), C81(H81),
 C40(H40), C86(H86), C41(H41), C11(H11), C1(H1), C5(H5), C12(H12), C77(H77),
 C49(H49), C45(H45), C85(H85), C2(H2), C84(H84), C79(H79), C78(H78), C4(H4),
 C3(H3), C48(H48), C47(H47), C46(H46)
2.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C), C60(H60A,H60B,H60C), C26(H26A,H26B,
 H26C), C52(H52A,H52B,H52C), C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C62(H62A,
 H62B,H62C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C8(H8A,H8B,H8C),
 C73(H73A,H73B,H73C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C),
  C71(H71A,H71B,H71C)
;
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18031(2) 0.11259(2) 0.41918(2) 0.02832(8) Uani 1 1 d . . . . .
Ni2 Ni 1.02673(2) 0.56294(2) 0.81797(2) 0.02859(8) Uani 1 1 d . . . . .
O2 O 0.89944(11) 0.57591(11) 0.82693(7) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.31465(11) 0.11576(11) 0.41059(7) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.09878(13) 0.03477(14) 0.32561(9) 0.0270(4) Uani 1 1 d . . . . .
N3 N 1.11629(13) 0.65792(14) 0.90437(9) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.26382(15) 0.19864(15) 0.51172(10) 0.0324(4) Uani 1 1 d . . . . .
N4 N 0.93106(16) 0.46190(16) 0.73548(11) 0.0407(5) Uani 1 1 d . . . . .
C19 C 0.13970(17) -0.00071(16) 0.28254(11) 0.0284(5) Uani 1 1 d . . . . .
H19 H 0.091447 -0.036254 0.236382 0.034 Uiso 1 1 calc R . . . .
C22 C 0.43633(16) 0.06706(15) 0.36641(11) 0.0251(4) Uani 1 1 d . . . . .
C64 C 0.97756(16) 0.71008(16) 0.93059(11) 0.0260(4) Uani 1 1 d . . . . .
C65 C 0.88900(16) 0.63942(15) 0.87297(10) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.45029(16) 0.00867(16) 0.31309(11) 0.0274(5) Uani 1 1 d . . . . .
H23 H 0.519443 0.007287 0.319860 0.033 Uiso 1 1 calc R . . . .
C66 C 0.96174(17) 0.77727(17) 0.98012(11) 0.0301(5) Uani 1 1 d . . . . .
H66 H 1.022250 0.824755 1.017648 0.036 Uiso 1 1 calc R . . . .
C59 C 1.22746(16) 0.67246(16) 0.93749(11) 0.0268(5) Uani 1 1 d . . . . .
C58 C 1.31021(17) 0.74838(17) 0.93428(12) 0.0301(5) Uani 1 1 d . . . . .
C21 C 0.33102(16) 0.06565(15) 0.35939(11) 0.0240(4) Uani 1 1 d . . . . .
C32 C 0.65714(18) 0.08499(17) 0.50970(13) 0.0333(5) Uani 1 1 d . . . . .
H32 H 0.610266 0.073233 0.535535 0.040 Uiso 1 1 calc R . . . .
C63 C 1.08290(16) 0.71168(16) 0.94293(11) 0.0278(5) Uani 1 1 d . . . . .
H63 H 1.136077 0.757950 0.984736 0.033 Uiso 1 1 calc R . . . .
C31 C 0.62836(16) 0.11495(16) 0.45165(11) 0.0278(5) Uani 1 1 d . . . . .
C24 C 0.36758(17) -0.04959(16) 0.24864(11) 0.0292(5) Uani 1 1 d . . . . .
C30 C 0.52583(16) 0.13347(15) 0.43475(11) 0.0260(4) Uani 1 1 d . . . . .
H30 H 0.496533 0.122401 0.472570 0.031 Uiso 1 1 calc R . . . .
C69 C 0.78473(16) 0.63880(16) 0.86799(10) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.24760(16) 0.00671(16) 0.29546(11) 0.0274(5) Uani 1 1 d . . . . .
C25 C 0.39305(18) -0.10660(18) 0.19032(12) 0.0348(5) Uani 1 1 d . . . . .
C75 C 0.58480(17) 0.52544(18) 0.81741(11) 0.0310(5) Uani 1 1 d . . . . .
C36 C 0.69800(17) 0.13139(17) 0.41338(12) 0.0318(5) Uani 1 1 d . . . . .
C74 C 0.69019(16) 0.56388(16) 0.80482(11) 0.0270(5) Uani 1 1 d . . . . .
H74 H 0.710451 0.507280 0.793797 0.032 Uiso 1 1 calc R . . . .
C67 C 0.86159(18) 0.77591(17) 0.97561(12) 0.0321(5) Uani 1 1 d . . . . .
C43 C 0.53095(19) 0.29594(18) 0.49312(13) 0.0386(6) Uani 1 1 d . . . . .
H43 H 0.501374 0.267713 0.523534 0.046 Uiso 1 1 calc R . . . .
C18 C -0.01601(16) 0.00719(17) 0.29367(11) 0.0296(5) Uani 1 1 d . . . . .
C54 C 1.24750(18) 0.60808(18) 0.97240(12) 0.0323(5) Uani 1 1 d . . . . .
C57 C 1.41553(18) 0.76112(19) 0.96918(13) 0.0377(6) Uani 1 1 d . . . . .
H57 H 1.473159 0.813037 0.968336 0.045 Uiso 1 1 calc R . . . .
C68 C 0.77421(17) 0.70441(17) 0.91850(11) 0.0303(5) Uani 1 1 d . . . . .
H68 H 0.704206 0.701588 0.914855 0.036 Uiso 1 1 calc R . . . .
C61 C 1.28922(19) 0.81546(18) 0.89349(13) 0.0365(5) Uani 1 1 d . . . . .
H61 H 1.210046 0.792126 0.869793 0.044 Uiso 1 1 calc R . . . .
C29 C 0.26815(17) -0.04810(17) 0.24128(11) 0.0310(5) Uani 1 1 d . . . . .
H29 H 0.211160 -0.085081 0.198386 0.037 Uiso 1 1 calc R . . . .
C44 C 0.55255(17) 0.23923(16) 0.44162(12) 0.0306(5) Uani 1 1 d . . . . .
C76 C 0.55422(19) 0.4350(2) 0.82582(13) 0.0400(6) Uani 1 1 d . . . . .
H76 H 0.598595 0.399874 0.822344 0.048 Uiso 1 1 calc R . . . .
C35 C 0.79043(19) 0.1116(2) 0.43271(15) 0.0441(6) Uani 1 1 d . . . . .
H35 H 0.834787 0.117266 0.404907 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7527(2) 0.07200(19) 0.53053(15) 0.0445(6) Uani 1 1 d . . . . .
H33 H 0.772570 0.054905 0.571602 0.053 Uiso 1 1 calc R . . . .
C14 C -0.08539(18) -0.08429(19) 0.28762(12) 0.0365(6) Uani 1 1 d . . . . .
C88 C 0.68227(17) 0.59858(17) 0.74130(12) 0.0323(5) Uani 1 1 d . . . . .
C37 C 0.68154(18) 0.17065(18) 0.35525(13) 0.0369(5) Uani 1 1 d . . . . .
H37 H 0.705235 0.148258 0.318725 0.044 Uiso 1 1 calc R . . . .
C39 C 0.59851(18) 0.28253(18) 0.39801(13) 0.0364(5) Uani 1 1 d . . . . .
C70 C 0.8422(2) 0.8480(2) 1.02801(14) 0.0470(7) Uani 1 1 d . . . . .
C80 C 0.51751(19) 0.5763(2) 0.82166(13) 0.0433(6) Uani 1 1 d . . . . .
C10 C -0.05306(18) 0.07248(19) 0.26898(12) 0.0367(6) Uani 1 1 d . . . . .
C83 C 0.6475(2) 0.67343(19) 0.73374(14) 0.0417(6) Uani 1 1 d . . . . .
C56 C 1.43737(19) 0.6999(2) 1.00477(14) 0.0426(6) Uani 1 1 d . . . . .
H56 H 1.509413 0.710072 1.028635 0.051 Uiso 1 1 calc R . . . .
C53 C 1.1571(2) 0.52493(19) 0.97543(14) 0.0410(6) Uani 1 1 d . . . . .
H53 H 1.089083 0.517155 0.940087 0.049 Uiso 1 1 calc R . . . .
C87 C 0.71948(19) 0.5596(2) 0.69113(12) 0.0389(6) Uani 1 1 d . . . . .
H87 H 0.740029 0.507129 0.694547 0.047 Uiso 1 1 calc R . . . .
C55 C 1.35369(19) 0.6233(2) 1.00562(13) 0.0409(6) Uani 1 1 d . . . . .
H55 H 1.369203 0.580416 1.029331 0.049 Uiso 1 1 calc R . . . .
C50 C 1.1438(2) 0.5407(2) 0.79478(14) 0.0499(7) Uani 1 1 d . . . . .
H50A H 1.117652 0.500374 0.746045 0.075 Uiso 1 1 calc GR . . . .
H50B H 1.173539 0.508038 0.825181 0.075 Uiso 1 1 calc GR . . . .
H50C H 1.199605 0.602301 0.801335 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.8186(2) 0.0840(2) 0.49128(17) 0.0501(7) Uani 1 1 d . . . . .
H34 H 0.883092 0.073429 0.504442 0.060 Uiso 1 1 calc R . . . .
C42 C 0.5513(2) 0.3915(2) 0.50104(17) 0.0508(7) Uani 1 1 d . . . . .
H42 H 0.537457 0.428832 0.537193 0.061 Uiso 1 1 calc R . . . .
C38 C 0.63677(19) 0.23462(19) 0.34803(13) 0.0383(6) Uani 1 1 d . . . . .
H38 H 0.629053 0.250557 0.305989 0.046 Uiso 1 1 calc R . . . .
C13 C -0.19510(19) -0.1097(2) 0.25464(14) 0.0463(7) Uani 1 1 d . . . . .
H13 H -0.244219 -0.171294 0.249882 0.056 Uiso 1 1 calc R . . . .
C82 C 0.5944(2) 0.7128(2) 0.77695(16) 0.0526(8) Uani 1 1 d . . . . .
H82 H 0.600775 0.776809 0.780144 0.063 Uiso 1 1 calc R . . . .
C81 C 0.5382(2) 0.6707(2) 0.81246(16) 0.0535(8) Uani 1 1 d . . . . .
H81 H 0.506685 0.707903 0.835308 0.064 Uiso 1 1 calc R . . . .
C40 C 0.6142(2) 0.3786(2) 0.40481(16) 0.0496(7) Uani 1 1 d . . . . .
H40 H 0.640729 0.407215 0.373503 0.060 Uiso 1 1 calc R . . . .
C9 C 0.0231(2) 0.1706(2) 0.27509(16) 0.0501(7) Uani 1 1 d . . . . .
H9 H 0.091506 0.186498 0.313503 0.060 Uiso 1 1 calc R . . . .
C86 C 0.7272(2) 0.5957(2) 0.63628(14) 0.0548(8) Uani 1 1 d . . . . .
H86 H 0.752576 0.568058 0.602518 0.066 Uiso 1 1 calc R . . . .
C6 C 0.0533(2) 0.1085(3) 0.44054(14) 0.0601(9) Uani 1 1 d . . . . .
H6A H -0.001293 0.042950 0.419737 0.090 Uiso 1 1 calc GR . . . .
H6B H 0.025733 0.152352 0.421532 0.090 Uiso 1 1 calc GR . . . .
H6C H 0.070783 0.128261 0.491224 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.5918(2) 0.4327(2) 0.45635(18) 0.0567(8) Uani 1 1 d . . . . .
H41 H 0.604398 0.498258 0.460860 0.068 Uiso 1 1 calc R . . . .
C11 C -0.1631(2) 0.0428(2) 0.23653(14) 0.0479(7) Uani 1 1 d . . . . .
H11 H -0.190340 0.085754 0.219236 0.058 Uiso 1 1 calc R . . . .
C1 C 0.2594(2) 0.2854(2) 0.53306(14) 0.0463(7) Uani 1 1 d . . . . .
H1 H 0.211056 0.301980 0.501800 0.056 Uiso 1 1 calc R . . . .
C60 C 1.3405(3) 0.8127(2) 0.83713(17) 0.0572(8) Uani 1 1 d . . . . .
H60A H 1.418483 0.836481 0.859075 0.086 Uiso 1 1 calc GR . . . .
H60B H 1.322518 0.853460 0.809803 0.086 Uiso 1 1 calc GR . . . .
H60C H 1.313502 0.746483 0.806377 0.086 Uiso 1 1 calc GR . . . .
C5 C 0.3307(2) 0.1757(2) 0.55671(13) 0.0449(6) Uani 1 1 d . . . . .
H5 H 0.335022 0.114677 0.542981 0.054 Uiso 1 1 calc R . . . .
C26 C 0.4709(2) -0.0364(2) 0.16750(15) 0.0532(7) Uani 1 1 d . . . . .
H26A H 0.436908 0.003827 0.148443 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.489886 -0.072392 0.131680 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.535714 0.004492 0.207751 0.080 Uiso 1 1 calc GR . . . .
C12 C -0.2332(2) -0.0470(2) 0.22893(15) 0.0510(8) Uani 1 1 d . . . . .
H12 H -0.307824 -0.065918 0.205990 0.061 Uiso 1 1 calc R . . . .
C52 C 1.1452(2) 0.5477(2) 1.04720(15) 0.0527(7) Uani 1 1 d . . . . .
H52A H 1.212298 0.558955 1.083155 0.079 Uiso 1 1 calc GR . . . .
H52B H 1.087058 0.493355 1.048451 0.079 Uiso 1 1 calc GR . . . .
H52C H 1.128670 0.605340 1.055921 0.079 Uiso 1 1 calc GR . . . .
C77 C 0.4607(2) 0.3943(3) 0.83917(15) 0.0566(8) Uani 1 1 d . . . . .
H77 H 0.441765 0.332246 0.844576 0.068 Uiso 1 1 calc R . . . .
C16 C -0.0454(2) -0.1547(2) 0.31501(15) 0.0477(7) Uani 1 1 d . . . . .
H16 H 0.029854 -0.117634 0.347930 0.057 Uiso 1 1 calc R . . . .
C49 C 0.9219(3) 0.4666(3) 0.67151(14) 0.0611(9) Uani 1 1 d . . . . .
H49 H 0.971889 0.520509 0.666510 0.073 Uiso 1 1 calc R . . . .
C45 C 0.8628(2) 0.3842(2) 0.7419(2) 0.0643(9) Uani 1 1 d . . . . .
H45 H 0.867489 0.379233 0.787107 0.077 Uiso 1 1 calc R . . . .
C85 C 0.6977(2) 0.6721(3) 0.63125(17) 0.0634(9) Uani 1 1 d . . . . .
H85 H 0.704636 0.698323 0.594618 0.076 Uiso 1 1 calc R . . . .
C72 C 0.9367(3) 0.8981(3) 1.09573(17) 0.0796(13) Uani 1 1 d . . . . .
H72A H 0.955484 0.849880 1.114140 0.119 Uiso 1 1 calc GR . . . .
H72B H 0.917575 0.937362 1.129668 0.119 Uiso 1 1 calc GR . . . .
H72C H 0.998075 0.939335 1.087168 0.119 Uiso 1 1 calc GR . . . .
C2 C 0.3210(3) 0.3510(2) 0.59765(17) 0.0651(9) Uani 1 1 d . . . . .
H2 H 0.316200 0.411943 0.610255 0.078 Uiso 1 1 calc R . . . .
C84 C 0.6585(2) 0.7101(2) 0.67882(17) 0.0574(8) Uani 1 1 d . . . . .
H84 H 0.638329 0.762495 0.674601 0.069 Uiso 1 1 calc R . . . .
C51 C 1.1722(3) 0.4302(2) 0.9578(2) 0.0701(10) Uani 1 1 d . . . . .
H51A H 1.180144 0.416728 0.911917 0.105 Uiso 1 1 calc GR . . . .
H51B H 1.109601 0.378209 0.957040 0.105 Uiso 1 1 calc GR . . . .
H51C H 1.236531 0.434762 0.993108 0.105 Uiso 1 1 calc GR . . . .
C62 C 1.3277(3) 0.9176(2) 0.94136(19) 0.0694(10) Uani 1 1 d . . . . .
H62A H 1.291524 0.918027 0.975771 0.104 Uiso 1 1 calc GR . . . .
H62B H 1.311234 0.958511 0.913725 0.104 Uiso 1 1 calc GR . . . .
H62C H 1.405285 0.942176 0.965451 0.104 Uiso 1 1 calc GR . . . .
C28 C 0.2930(2) -0.1684(3) 0.12663(15) 0.0680(11) Uani 1 1 d . . . . .
H28A H 0.242598 -0.215306 0.139782 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.312954 -0.202337 0.090335 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.259193 -0.127330 0.108845 0.102 Uiso 1 1 calc GR . . . .
C27 C 0.4466(3) -0.1715(2) 0.21639(17) 0.0603(8) Uani 1 1 d . . . . .
H27A H 0.515082 -0.131751 0.253991 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.459038 -0.209551 0.177909 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.399737 -0.214681 0.233948 0.090 Uiso 1 1 calc GR . . . .
C79 C 0.4247(2) 0.5335(3) 0.83658(16) 0.0623(9) Uani 1 1 d . . . . .
H79 H 0.380089 0.568050 0.841377 0.075 Uiso 1 1 calc R . . . .
C78 C 0.3961(2) 0.4441(3) 0.84447(18) 0.0684(10) Uani 1 1 d . . . . .
H78 H 0.331980 0.416975 0.853540 0.082 Uiso 1 1 calc R . . . .
C4 C 0.3944(3) 0.2392(3) 0.62343(15) 0.0673(10) Uani 1 1 d . . . . .
H4 H 0.441064 0.221424 0.654868 0.081 Uiso 1 1 calc R . . . .
C3 C 0.3889(3) 0.3277(3) 0.64319(17) 0.0742(11) Uani 1 1 d . . . . .
H3 H 0.432272 0.372065 0.688258 0.089 Uiso 1 1 calc R . . . .
C8 C 0.0492(3) 0.1687(3) 0.20811(19) 0.0772(11) Uani 1 1 d . . . . .
H8A H 0.081211 0.121391 0.199047 0.116 Uiso 1 1 calc GR . . . .
H8B H 0.099734 0.232453 0.213425 0.116 Uiso 1 1 calc GR . . . .
H8C H -0.016803 0.151073 0.168976 0.116 Uiso 1 1 calc GR . . . .
C48 C 0.8437(4) 0.3974(4) 0.61198(19) 0.0936(16) Uani 1 1 d . . . . .
H48 H 0.837760 0.405493 0.567479 0.112 Uiso 1 1 calc R . . . .
C47 C 0.7765(4) 0.3186(4) 0.6182(3) 0.114(2) Uani 1 1 d . . . . .
H47 H 0.723584 0.269042 0.577796 0.137 Uiso 1 1 calc R . . . .
C73 C 0.7478(3) 0.7981(3) 1.0472(2) 0.122(2) Uani 1 1 d . . . . .
H73A H 0.682788 0.769539 1.005720 0.184 Uiso 1 1 calc GR . . . .
H73B H 0.739282 0.844718 1.082806 0.184 Uiso 1 1 calc GR . . . .
H73C H 0.759708 0.747393 1.065544 0.184 Uiso 1 1 calc GR . . . .
C17 C -0.0430(3) -0.2319(3) 0.2566(2) 0.0766(11) Uani 1 1 d . . . . .
H17A H -0.115838 -0.269376 0.223233 0.115 Uiso 1 1 calc GR . . . .
H17B H -0.014530 -0.274544 0.276541 0.115 Uiso 1 1 calc GR . . . .
H17C H 0.002780 -0.201059 0.232672 0.115 Uiso 1 1 calc GR . . . .
C15 C -0.1108(3) -0.2024(3) 0.3556(2) 0.0825(12) Uani 1 1 d . . . . .
H15A H -0.116238 -0.152927 0.390826 0.124 Uiso 1 1 calc GR . . . .
H15B H -0.075278 -0.238884 0.378625 0.124 Uiso 1 1 calc GR . . . .
H15C H -0.182658 -0.246007 0.323460 0.124 Uiso 1 1 calc GR . . . .
C7 C -0.0177(3) 0.2500(3) 0.2941(3) 0.0950(15) Uani 1 1 d . . . . .
H7A H -0.084300 0.237144 0.257036 0.143 Uiso 1 1 calc GR . . . .
H7B H 0.036230 0.312088 0.299560 0.143 Uiso 1 1 calc GR . . . .
H7C H -0.031363 0.251679 0.338022 0.143 Uiso 1 1 calc GR . . . .
C46 C 0.7843(3) 0.3097(3) 0.6831(3) 0.1001(17) Uani 1 1 d . . . . .
H46 H 0.737234 0.254087 0.688176 0.120 Uiso 1 1 calc R . . . .
C71 C 0.8199(6) 0.9212(4) 0.9947(3) 0.144(3) Uani 1 1 d . . . . .
H71A H 0.882036 0.954975 0.983275 0.216 Uiso 1 1 calc GR . . . .
H71B H 0.806206 0.967527 1.027243 0.216 Uiso 1 1 calc GR . . . .
H71C H 0.756999 0.888267 0.951957 0.216 Uiso 1 1 calc GR . . . .
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_
_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 C6 172.10(10) . . ?
N1 Ni1 O1 94.27(7) . . ?
N1 Ni1 N2 176.18(9) . . ?
N1 Ni1 C6 92.00(10) . . ?
N2 Ni1 O1 85.71(7) . . ?
N2 Ni1 C6 88.35(10) . . ?
O2 Ni2 C50 171.73(9) . . ?
N3 Ni2 O2 93.80(7) . . ?
N3 Ni2 N4 175.27(9) . . ?
N3 Ni2 C50 94.09(10) . . ?
N4 Ni2 O2 83.92(7) . . ?
N4 Ni2 C50 88.39(10) . . ?
C65 O2 Ni2 129.18(13) . . ?
C21 O1 Ni1 128.19(13) . . ?
C19 N1 Ni1 123.40(14) . . ?
C19 N1 C18 112.18(17) . . ?
C18 N1 Ni1 124.42(14) . . ?
C59 N3 Ni2 122.92(14) . . ?
C63 N3 Ni2 123.68(14) . . ?
C63 N3 C59 113.19(17) . . ?
C1 N2 Ni1 121.20(18) . . ?
C5 N2 Ni1 121.13(18) . . ?
C5 N2 C1 117.6(2) . . ?
C49 N4 Ni2 124.0(2) . . ?
C49 N4 C45 117.8(3) . . ?
C45 N4 Ni2 118.0(2) . . ?
N1 C19 H19 115.7 . . ?
N1 C19 C20 128.6(2) . . ?
C20 C19 H19 115.7 . . ?
C23 C22 C21 119.16(18) . . ?
C23 C22 C30 124.38(18) . . ?
C21 C22 C30 116.44(18) . . ?
C65 C64 C63 121.45(19) . . ?
C66 C64 C65 120.41(19) . . ?
C66 C64 C63 118.02(19) . . ?
O2 C65 C64 122.57(18) . . ?
O2 C65 C69 120.02(18) . . ?
C64 C65 C69 117.39(18) . . ?
C22 C23 H23 118.1 . . ?
C22 C23 C24 123.90(19) . . ?
C24 C23 H23 118.1 . . ?
C64 C66 H66 119.0 . . ?
C67 C66 C64 122.1(2) . . ?
C67 C66 H66 119.0 . . ?
C58 C59 N3 120.3(2) . . ?
C58 C59 C54 121.90(19) . . ?
C54 C59 N3 117.77(19) . . ?
C59 C58 C57 117.9(2) . . ?
C59 C58 C61 122.26(19) . . ?
C57 C58 C61 119.8(2) . . ?
O1 C21 C22 120.31(18) . . ?
O1 C21 C20 122.47(18) . . ?
C20 C21 C22 117.21(18) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121.5(2) . . ?
N3 C63 C64 128.62(19) . . ?
N3 C63 H63 115.7 . . ?
C64 C63 H63 115.7 . . ?
C32 C31 C30 118.4(2) . . ?
C32 C31 C36 118.8(2) . . ?
C36 C31 C30 122.8(2) . . ?
C23 C24 C25 119.96(19) . . ?
C29 C24 C23 116.62(19) . . ?
C29 C24 C25 123.4(2) . . ?
C22 C30 H30 105.8 . . ?
C31 C30 C22 116.54(17) . . ?
C31 C30 H30 105.8 . . ?
C31 C30 C44 109.58(17) . . ?
C44 C30 C22 112.43(18) . . ?
C44 C30 H30 105.8 . . ?
C65 C69 C74 116.96(18) . . ?
C68 C69 C65 119.52(19) . . ?
C68 C69 C74 123.52(18) . . ?
C21 C20 C19 122.24(19) . . ?
C29 C20 C19 116.88(19) . . ?
C29 C20 C21 120.87(19) . . ?
C26 C25 C24 109.1(2) . . ?
C26 C25 C27 108.0(2) . . ?
C28 C25 C24 112.09(19) . . ?
C28 C25 C26 108.0(2) . . ?
C28 C25 C27 108.9(2) . . ?
C27 C25 C24 110.6(2) . . ?
C76 C75 C74 117.5(2) . . ?
C76 C75 C80 118.4(2) . . ?
C80 C75 C74 124.0(2) . . ?
C31 C36 C37 124.0(2) . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C37 117.4(2) . . ?
C69 C74 H74 105.1 . . ?
C75 C74 C69 115.57(18) . . ?
C75 C74 H74 105.1 . . ?
C75 C74 C88 114.55(17) . . ?
C88 C74 C69 110.12(18) . . ?
C88 C74 H74 105.1 . . ?
C66 C67 C68 116.8(2) . . ?
C66 C67 C70 123.2(2) . . ?
C68 C67 C70 120.0(2) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(3) . . ?
C14 C18 N1 118.9(2) . . ?
C10 C18 N1 118.8(2) . . ?
C10 C18 C14 122.3(2) . . ?
C59 C54 C53 121.8(2) . . ?
C55 C54 C59 117.9(2) . . ?
C55 C54 C53 120.3(2) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.3(2) . . ?
C56 C57 H57 119.3 . . ?
C69 C68 C67 123.8(2) . . ?
C69 C68 H68 118.1 . . ?
C67 C68 H68 118.1 . . ?
C58 C61 H61 107.8 . . ?
C58 C61 C60 110.9(2) . . ?
C60 C61 H61 107.8 . . ?
C62 C61 C58 111.5(2) . . ?
C62 C61 H61 107.8 . . ?
C62 C61 C60 110.9(3) . . ?
C24 C29 C20 122.1(2) . . ?
C24 C29 H29 118.9 . . ?
C20 C29 H29 118.9 . . ?
C43 C44 C30 119.1(2) . . ?
C43 C44 C39 118.4(2) . . ?
C39 C44 C30 122.5(2) . . ?
C75 C76 H76 119.0 . . ?
C75 C76 C77 122.1(3) . . ?
C77 C76 H76 119.0 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.5(2) . . ?
C34 C35 H35 119.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C18 C14 C13 117.5(2) . . ?
C18 C14 C16 122.3(2) . . ?
C13 C14 C16 120.2(2) . . ?
C83 C88 C74 123.1(2) . . ?
C87 C88 C74 118.1(2) . . ?
C87 C88 C83 118.5(2) . . ?
C36 C37 H37 116.5 . . ?
C38 C37 C36 127.1(2) . . ?
C38 C37 H37 116.5 . . ?
C44 C39 C38 123.7(2) . . ?
C40 C39 C44 118.8(2) . . ?
C40 C39 C38 117.3(2) . . ?
C72 C70 C67 112.3(2) . . ?
C73 C70 C67 110.7(3) . . ?
C73 C70 C72 106.1(3) . . ?
C73 C70 C71 109.3(4) . . ?
C71 C70 C67 108.2(3) . . ?
C71 C70 C72 110.2(4) . . ?
C75 C80 C81 124.5(2) . . ?
C79 C80 C75 117.8(3) . . ?
C79 C80 C81 117.7(3) . . ?
C18 C10 C9 121.6(2) . . ?
C11 C10 C18 117.5(2) . . ?
C11 C10 C9 120.9(2) . . ?
C88 C83 C82 124.5(3) . . ?
C84 C83 C88 118.7(3) . . ?
C84 C83 C82 116.7(3) . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.7(2) . . ?
C55 C56 H56 120.2 . . ?
C54 C53 H53 107.8 . . ?
C54 C53 C52 110.4(2) . . ?
C54 C53 C51 112.6(2) . . ?
C52 C53 H53 107.8 . . ?
C51 C53 H53 107.8 . . ?
C51 C53 C52 110.3(2) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 C88 121.5(3) . . ?
C86 C87 H87 119.2 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.3(2) . . ?
C56 C55 H55 119.4 . . ?
Ni2 C50 H50A 109.5 . . ?
Ni2 C50 H50B 109.5 . . ?
Ni2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C43 C42 H42 120.2 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C37 C38 C39 126.8(2) . . ?
C37 C38 H38 116.6 . . ?
C39 C38 H38 116.6 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C83 C82 H82 115.7 . . ?
C81 C82 C83 128.5(3) . . ?
C81 C82 H82 115.7 . . ?
C80 C81 H81 115.0 . . ?
C82 C81 C80 129.9(3) . . ?
C82 C81 H81 115.0 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C10 C9 H9 107.4 . . ?
C10 C9 C8 110.7(2) . . ?
C10 C9 C7 113.2(3) . . ?
C8 C9 H9 107.4 . . ?
C7 C9 H9 107.4 . . ?
C7 C9 C8 110.7(3) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 C87 119.4(3) . . ?
C85 C86 H86 120.3 . . ?
Ni1 C6 H6A 109.5 . . ?
Ni1 C6 H6B 109.5 . . ?
Ni1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
N2 C1 H1 118.3 . . ?
N2 C1 C2 123.3(3) . . ?
C2 C1 H1 118.3 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N2 C5 H5 119.3 . . ?
N2 C5 C4 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.7(3) . . ?
C78 C77 H77 120.2 . . ?
C14 C16 H16 107.5 . . ?
C14 C16 C17 111.9(2) . . ?
C14 C16 C15 112.4(3) . . ?
C17 C16 H16 107.5 . . ?
C15 C16 H16 107.5 . . ?
C15 C16 C17 109.8(3) . . ?
N4 C49 H49 118.2 . . ?
N4 C49 C48 123.6(4) . . ?
C48 C49 H49 118.2 . . ?
N4 C45 H45 119.4 . . ?
N4 C45 C46 121.1(4) . . ?
C46 C45 H45 119.4 . . ?
C86 C85 H85 119.9 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85 119.9 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(3) . . ?
C85 C84 H84 119.2 . . ?
C53 C51 H51A 109.5 . . ?
C53 C51 H51B 109.5 . . ?
C53 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C80 C79 H79 118.7 . . ?
C78 C79 C80 122.7(3) . . ?
C78 C79 H79 118.7 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.3(3) . . ?
C79 C78 H78 120.3 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C49 C48 H48 120.7 . . ?
C47 C48 C49 118.7(5) . . ?
C47 C48 H48 120.7 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.0(5) . . ?
C47 C46 H46 120.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 1.9215(14) . ?
Ni1 N1 1.8949(18) . ?
Ni1 N2 1.9163(19) . ?
Ni1 C6 1.927(2) . ?
Ni2 O2 1.9050(14) . ?
Ni2 N3 1.8894(18) . ?
Ni2 N4 1.895(2) . ?
Ni2 C50 1.931(2) . ?
O2 C65 1.294(2) . ?
O1 C21 1.298(2) . ?
N1 C19 1.300(3) . ?
N1 C18 1.455(3) . ?
N3 C59 1.456(3) . ?
N3 C63 1.308(3) . ?
N2 C1 1.346(3) . ?
N2 C5 1.336(3) . ?
N4 C49 1.329(4) . ?
N4 C45 1.337(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.428(3) . ?
C22 C23 1.376(3) . ?
C22 C21 1.437(3) . ?
C22 C30 1.527(3) . ?
C64 C65 1.422(3) . ?
C64 C66 1.417(3) . ?
C64 C63 1.422(3) . ?
C65 C69 1.434(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.418(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(3) . ?
C59 C58 1.394(3) . ?
C59 C54 1.404(3) . ?
C58 C57 1.399(3) . ?
C58 C61 1.521(3) . ?
C21 C20 1.417(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.396(3) . ?
C32 C33 1.388(3) . ?
C63 H63 0.9500 . ?
C31 C30 1.519(3) . ?
C31 C36 1.408(3) . ?
C24 C25 1.535(3) . ?
C24 C29 1.369(3) . ?
C30 H30 1.0000 . ?
C30 C44 1.522(3) . ?
C69 C74 1.531(3) . ?
C69 C68 1.373(3) . ?
C20 C29 1.413(3) . ?
C25 C26 1.527(4) . ?
C25 C28 1.525(3) . ?
C25 C27 1.533(4) . ?
C75 C74 1.522(3) . ?
C75 C76 1.389(4) . ?
C75 C80 1.409(3) . ?
C36 C35 1.401(3) . ?
C36 C37 1.466(3) . ?
C74 H74 1.0000 . ?
C74 C88 1.523(3) . ?
C67 C68 1.414(3) . ?
C67 C70 1.530(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(3) . ?
C43 C42 1.376(4) . ?
C18 C14 1.399(3) . ?
C18 C10 1.399(3) . ?
C54 C53 1.520(3) . ?
C54 C55 1.391(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.377(4) . ?
C68 H68 0.9500 . ?
C61 H61 1.0000 . ?
C61 C60 1.528(4) . ?
C61 C62 1.520(4) . ?
C29 H29 0.9500 . ?
C44 C39 1.406(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C14 C13 1.400(3) . ?
C14 C16 1.516(4) . ?
C88 C83 1.409(3) . ?
C88 C87 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.338(4) . ?
C39 C38 1.461(4) . ?
C39 C40 1.400(4) . ?
C70 C72 1.516(4) . ?
C70 C73 1.506(5) . ?
C70 C71 1.514(5) . ?
C80 C81 1.458(4) . ?
C80 C79 1.407(4) . ?
C10 C9 1.512(4) . ?
C10 C11 1.393(3) . ?
C83 C82 1.460(4) . ?
C83 C84 1.403(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.387(4) . ?
C53 H53 1.0000 . ?
C53 C52 1.531(4) . ?
C53 C51 1.524(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.389(4) . ?
C55 H55 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C34 H34 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.375(4) . ?
C38 H38 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.331(4) . ?
C81 H81 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.384(4) . ?
C9 H9 1.0000 . ?
C9 C8 1.531(5) . ?
C9 C7 1.529(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.380(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C41 H41 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.396(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C77 H77 0.9500 . ?
C77 C78 1.368(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.531(5) . ?
C16 C15 1.528(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.380(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.403(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.367(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.354(5) . ?
C84 H84 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C78 1.368(5) . ?
C78 H78 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.340(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.372(7) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C46 H46 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
