#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:48:43 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568341.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_1568341
loop_
_publ_author_name
'Tendera, Lukas'
'Fantuzzi, Felipe'
'Marder, Todd B.'
'Radius, Udo'
_publ_section_title
;
 Nickel boryl complexes and nickel-catalyzed alkyne borylation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2215
_journal_page_last               2228
_journal_paper_doi               10.1039/d2sc04690c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H48 B2 N4 Ni O4'
_chemical_formula_sum            'C26 H48 B2 N4 Ni O4'
_chemical_formula_weight         561.01
_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_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                116.089(2)
_cell_angle_beta                 93.6880(10)
_cell_angle_gamma                93.5090(10)
_cell_formula_units_Z            4
_cell_length_a                   10.2981(2)
_cell_length_b                   17.9201(2)
_cell_length_c                   18.0389(3)
_cell_measurement_reflns_used    32027
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      77.3170
_cell_measurement_theta_min      2.7950
_cell_volume                     2968.67(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0281
_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       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12093
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0445
_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)+(0.0725P)²+1.4337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10886
_reflns_number_total             12093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04690c2.cif
_cod_data_source_block           compound_2c
_cod_depositor_comments
'Adding full bibliography for 1568336--1568351.cif.'
_cod_original_cell_volume        2968.67(9)
_cod_database_code               1568341
_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.
;
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 0.90336(2) 0.25922(2) 0.61074(2) 0.02477(8) Uani 1 1 d . . . . .
C1 C 0.84893(15) 0.21732(9) 0.49412(10) 0.0253(3) Uani 1 1 d . . . . .
N1 N 0.92244(12) 0.22351(8) 0.43618(9) 0.0256(3) Uani 1 1 d . . . . .
B1 B 0.86759(19) 0.36980(12) 0.62676(13) 0.0307(4) Uani 1 1 d . . . . .
O1 O 0.74005(12) 0.39243(8) 0.63873(10) 0.0416(3) Uani 1 1 d . . . . .
Ni2 Ni 0.45496(3) 0.73291(2) 0.89826(2) 0.04266(11) Uani 1 1 d . . . . .
C2 C 0.84992(16) 0.19402(10) 0.35866(10) 0.0275(3) Uani 1 1 d . . . . .
N2 N 0.72919(13) 0.18277(8) 0.45052(9) 0.0269(3) Uani 1 1 d . . . . .
B2 B 0.97891(19) 0.34371(12) 0.71877(13) 0.0307(4) Uani 1 1 d . . . . .
O2 O 0.94403(13) 0.43166(8) 0.61808(9) 0.0399(3) Uani 1 1 d . . . . .
O4 O 1.11479(12) 0.36353(8) 0.73371(8) 0.0393(3) Uani 1 1 d . . . . .
C4 C 1.05908(16) 0.26083(12) 0.45974(11) 0.0330(4) Uani 1 1 d . . . . .
H4 H 1.077127 0.278316 0.519368 0.040 Uiso 1 1 calc R U . . .
N4 N 1.03154(12) 0.12405(8) 0.63232(8) 0.0240(3) Uani 1 1 d . . . . .
B4 B 0.3780(2) 0.83701(14) 0.94609(15) 0.0423(5) Uani 1 1 d . . . . .
O3 O 0.92183(13) 0.38502(8) 0.79253(8) 0.0397(3) Uani 1 1 d . . . . .
C3 C 0.72816(16) 0.16904(10) 0.36801(11) 0.0296(3) Uani 1 1 d . . . . .
N3 N 0.85054(12) 0.14721(8) 0.68783(8) 0.0242(3) Uani 1 1 d . . . . .
B3 B 0.2711(2) 0.71428(14) 0.91016(15) 0.0443(5) Uani 1 1 d . . . . .
O7 O 0.33929(15) 0.88346(9) 1.02560(10) 0.0520(4) Uani 1 1 d . . . . .
C7 C 0.90147(17) 0.18560(11) 0.28002(11) 0.0329(4) Uani 1 1 d . . . . .
H7A H 0.830260 0.169275 0.237225 0.049 Uiso 1 1 calc R U . . .
H7B H 0.962156 0.143962 0.263527 0.049 Uiso 1 1 calc R U . . .
H7C H 0.945091 0.238157 0.288819 0.049 Uiso 1 1 calc R U . . .
N7 N 0.69111(15) 0.81961(9) 1.01588(9) 0.0344(3) Uani 1 1 d . . . . .
O6 O 0.15517(14) 0.71132(9) 0.86367(9) 0.0451(3) Uani 1 1 d . . . . .
C6 C 1.15238(18) 0.19630(16) 0.41656(14) 0.0478(5) Uani 1 1 d . . . . .
H6A H 1.240566 0.219227 0.439553 0.072 Uiso 1 1 calc R U . . .
H6B H 1.143716 0.181368 0.358306 0.072 Uiso 1 1 calc R U . . .
H6C H 1.131816 0.147516 0.424537 0.072 Uiso 1 1 calc R U . . .
N6 N 0.50645(15) 0.55312(11) 0.83410(10) 0.0386(3) Uani 1 1 d . . . . .
O5 O 0.24291(16) 0.69034(10) 0.97179(10) 0.0534(4) Uani 1 1 d . . . . .
N5 N 0.39599(13) 0.57528(9) 0.74220(9) 0.0298(3) Uani 1 1 d . . . . .
C5 C 1.0807(2) 0.33931(14) 0.44696(13) 0.0436(5) Uani 1 1 d . . . . .
H5A H 1.169011 0.364105 0.467062 0.065 Uiso 1 1 calc R U . . .
H5B H 1.021177 0.378444 0.476866 0.065 Uiso 1 1 calc R U . . .
H5C H 1.065661 0.324695 0.388928 0.065 Uiso 1 1 calc R U . . .
O8 O 0.36886(16) 0.88274(10) 0.90034(11) 0.0547(4) Uani 1 1 d . . . . .
C8 C 0.61378(18) 0.13097(14) 0.30344(12) 0.0446(5) Uani 1 1 d . . . . .
H8A H 0.537708 0.158239 0.324866 0.067 Uiso 1 1 calc R U . . .
H8B H 0.598231 0.072607 0.288954 0.067 Uiso 1 1 calc R U . . .
H8C H 0.631972 0.137626 0.255033 0.067 Uiso 1 1 calc R U . . .
N8 N 0.71987(17) 0.80733(10) 0.89487(9) 0.0385(4) Uani 1 1 d . . . . .
C9 C 0.61795(16) 0.17225(11) 0.49329(12) 0.0328(4) Uani 1 1 d . . . . .
H9 H 0.653675 0.180798 0.548434 0.039 Uiso 1 1 calc R U . . .
C10 C 0.52562(17) 0.23935(13) 0.50650(13) 0.0397(4) Uani 1 1 d . . . . .
H10A H 0.456086 0.233027 0.536897 0.060 Uiso 1 1 calc R U . . .
H10B H 0.489656 0.233755 0.453661 0.060 Uiso 1 1 calc R U . . .
H10C H 0.572978 0.293523 0.537249 0.060 Uiso 1 1 calc R U . . .
C12 C 0.92939(14) 0.17207(9) 0.64298(9) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.54641(18) 0.08437(13) 0.45032(15) 0.0433(5) Uani 1 1 d . . . . .
H11A H 0.488524 0.076861 0.486670 0.065 Uiso 1 1 calc R U . . .
H11B H 0.608981 0.043953 0.436982 0.065 Uiso 1 1 calc R U . . .
H11C H 0.496754 0.077090 0.400293 0.065 Uiso 1 1 calc R U . . .
C13 C 0.90198(15) 0.08481(10) 0.70407(10) 0.0260(3) Uani 1 1 d . . . . .
C14 C 1.01661(16) 0.07068(10) 0.66981(10) 0.0266(3) Uani 1 1 d . . . . .
C17 C 0.7401(2) 0.23518(13) 0.81167(13) 0.0457(5) Uani 1 1 d . . . . .
H17A H 0.669760 0.270050 0.827563 0.069 Uiso 1 1 calc R U . . .
H17B H 0.822149 0.269105 0.833072 0.069 Uiso 1 1 calc R U . . .
H17C H 0.732993 0.195365 0.833800 0.069 Uiso 1 1 calc R U . . .
C16 C 0.60917(18) 0.12848(15) 0.67879(15) 0.0456(5) Uani 1 1 d . . . . .
H16A H 0.533753 0.159192 0.688980 0.068 Uiso 1 1 calc R U . . .
H16B H 0.603418 0.090465 0.703123 0.068 Uiso 1 1 calc R U . . .
H16C H 0.612746 0.097651 0.620061 0.068 Uiso 1 1 calc R U . . .
C15 C 0.73268(16) 0.18917(11) 0.71732(11) 0.0321(4) Uani 1 1 d . . . . .
H15 H 0.727865 0.231624 0.697113 0.039 Uiso 1 1 calc R U . . .
C19 C 1.10706(18) 0.00700(11) 0.66516(11) 0.0334(4) Uani 1 1 d . . . . .
H19A H 1.083348 -0.016451 0.701674 0.050 Uiso 1 1 calc R U . . .
H19B H 1.195220 0.033029 0.681535 0.050 Uiso 1 1 calc R U . . .
H19C H 1.100710 -0.036479 0.609300 0.050 Uiso 1 1 calc R U . . .
C18 C 0.83281(18) 0.03866(11) 0.74450(12) 0.0342(4) Uani 1 1 d . . . . .
H18A H 0.889662 0.001750 0.752503 0.051 Uiso 1 1 calc R U . . .
H18B H 0.755367 0.006775 0.709636 0.051 Uiso 1 1 calc R U . . .
H18C H 0.809111 0.077900 0.797238 0.051 Uiso 1 1 calc R U . . .
C20 C 1.14431(15) 0.13798(11) 0.59229(10) 0.0287(3) Uani 1 1 d . . . . .
H20 H 1.118757 0.175205 0.568371 0.034 Uiso 1 1 calc R U . . .
C21 C 1.17794(18) 0.05839(13) 0.52045(11) 0.0375(4) Uani 1 1 d . . . . .
H21A H 1.243123 0.072283 0.491613 0.056 Uiso 1 1 calc R U . . .
H21B H 1.100769 0.030962 0.482940 0.056 Uiso 1 1 calc R U . . .
H21C H 1.211105 0.021834 0.541594 0.056 Uiso 1 1 calc R U . . .
C22 C 1.26096(17) 0.18422(13) 0.65603(12) 0.0382(4) Uani 1 1 d . . . . .
H22A H 1.330864 0.196540 0.629149 0.057 Uiso 1 1 calc R U . . .
H22B H 1.289643 0.149958 0.681236 0.057 Uiso 1 1 calc R U . . .
H22C H 1.235983 0.235353 0.697918 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7324(2) 0.47155(14) 0.63995(19) 0.0561(6) Uani 1 1 d . . . . .
H23A H 0.714426 0.512481 0.694287 0.067 Uiso 1 1 calc R U . . .
H23B H 0.663640 0.468593 0.599121 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8630(2) 0.49461(13) 0.61963(17) 0.0505(5) Uani 1 1 d . . . . .
H24A H 0.855173 0.495380 0.566103 0.061 Uiso 1 1 calc R U . . .
H24B H 0.899713 0.549332 0.661474 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0241(2) 0.42513(14) 0.85934(13) 0.0502(5) Uani 1 1 d . . . . .
H25A H 1.033398 0.393874 0.891365 0.060 Uiso 1 1 calc R U . . .
H25B H 1.005984 0.481407 0.895948 0.060 Uiso 1 1 calc R U . . .
C26 C 1.1464(2) 0.42648(14) 0.81735(13) 0.0473(5) Uani 1 1 d . . . . .
H26A H 1.166929 0.480757 0.818961 0.057 Uiso 1 1 calc R U . . .
H26B H 1.220505 0.413452 0.844003 0.057 Uiso 1 1 calc R U . . .
C27 C 0.45832(17) 0.61589(11) 0.82094(11) 0.0363(4) Uani 1 1 d . . . . .
C28 C 0.40333(17) 0.48896(11) 0.70861(11) 0.0321(4) Uani 1 1 d . . . . .
C29 C 0.47270(18) 0.47527(12) 0.76664(12) 0.0362(4) Uani 1 1 d . . . . .
C30 C 0.33433(19) 0.62142(11) 0.70149(13) 0.0385(4) Uani 1 1 d . . . . .
H30 H 0.336518 0.679393 0.743839 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4115(2) 0.62316(15) 0.63332(15) 0.0503(5) Uani 1 1 d . . . . .
H31A H 0.374049 0.658820 0.612462 0.075 Uiso 1 1 calc R U . . .
H31B H 0.408554 0.567658 0.589116 0.075 Uiso 1 1 calc R U . . .
H31C H 0.500692 0.644096 0.655236 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1908(2) 0.59024(14) 0.67075(15) 0.0496(5) Uani 1 1 d . . . . .
H32A H 0.149661 0.630035 0.657361 0.074 Uiso 1 1 calc R U . . .
H32B H 0.147675 0.583527 0.713382 0.074 Uiso 1 1 calc R U . . .
H32C H 0.184654 0.537534 0.622175 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3384(2) 0.42617(11) 0.62629(12) 0.0426(4) Uani 1 1 d . . . . .
H33A H 0.368071 0.372506 0.613600 0.064 Uiso 1 1 calc R U . . .
H33B H 0.360107 0.442645 0.584290 0.064 Uiso 1 1 calc R U . . .
H33C H 0.245361 0.422972 0.628052 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5101(3) 0.39486(14) 0.76347(15) 0.0514(5) Uani 1 1 d . . . . .
H34A H 0.467733 0.349172 0.713957 0.077 Uiso 1 1 calc R U . . .
H34B H 0.483459 0.389682 0.811166 0.077 Uiso 1 1 calc R U . . .
H34C H 0.603206 0.394006 0.763266 0.077 Uiso 1 1 calc R U . . .
C38 C 0.62959(19) 0.78812(11) 0.93695(11) 0.0367(4) Uani 1 1 d . . . . .
C39 C 0.81774(18) 0.85597(11) 1.02150(11) 0.0341(4) Uani 1 1 d . . . . .
C40 C 0.83606(19) 0.84784(11) 0.94512(11) 0.0355(4) Uani 1 1 d . . . . .
C41 C 0.6255(2) 0.81224(16) 1.08269(14) 0.0501(5) Uani 1 1 d . . . . .
H41 H 0.540477 0.780209 1.057509 0.060 Uiso 1 1 calc R U . . .
C42 C 0.6998(3) 0.7627(2) 1.11904(19) 0.0698(8) Uani 1 1 d . . . . .
H42A H 0.642742 0.743901 1.148769 0.105 Uiso 1 1 calc R U . . .
H42B H 0.773242 0.797697 1.156226 0.105 Uiso 1 1 calc R U . . .
H42C H 0.730228 0.715312 1.074963 0.105 Uiso 1 1 calc R U . . .
C43 C 0.5979(2) 0.89674(19) 1.14902(14) 0.0619(7) Uani 1 1 d . . . . .
H43A H 0.552434 0.889177 1.190420 0.093 Uiso 1 1 calc R U . . .
H43B H 0.544888 0.923622 1.124178 0.093 Uiso 1 1 calc R U . . .
H43C H 0.678959 0.930811 1.174375 0.093 Uiso 1 1 calc R U . . .
C44 C 0.9107(2) 0.89722(15) 1.09834(12) 0.0462(5) Uani 1 1 d . . . . .
H44A H 0.992994 0.913648 1.084986 0.069 Uiso 1 1 calc R U . . .
H44B H 0.923341 0.858879 1.121567 0.069 Uiso 1 1 calc R U . . .
H44C H 0.875485 0.945669 1.137935 0.069 Uiso 1 1 calc R U . . .
C45 C 0.9547(2) 0.87580(13) 0.91717(13) 0.0437(4) Uani 1 1 d . . . . .
H45A H 1.025212 0.894771 0.960745 0.066 Uiso 1 1 calc R U . . .
H45B H 0.936057 0.920639 0.903919 0.066 Uiso 1 1 calc R U . . .
H45C H 0.979285 0.830000 0.868872 0.066 Uiso 1 1 calc R U . . .
C49 C 0.1042(2) 0.68188(16) 0.97275(16) 0.0573(6) Uani 1 1 d . . . . .
H49A H 0.075664 0.730777 1.017204 0.069 Uiso 1 1 calc R U . . .
H49B H 0.076149 0.632884 0.979730 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0508(2) 0.67310(14) 0.88914(16) 0.0513(5) Uani 1 1 d . . . . .
H50A H 0.030063 0.614775 0.849996 0.062 Uiso 1 1 calc R U . . .
H50B H -0.027344 0.701762 0.893558 0.062 Uiso 1 1 calc R U . . .
C51 C 0.3184(2) 0.96526(14) 1.03464(18) 0.0623(7) Uani 1 1 d . . . . .
H51A H 0.389645 1.005733 1.070183 0.075 Uiso 1 1 calc R U . . .
H51B H 0.237160 0.982217 1.058601 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3125(2) 0.95875(15) 0.9484(2) 0.0640(7) Uani 1 1 d . . . . .
H52A H 0.222773 0.956023 0.926670 0.077 Uiso 1 1 calc R U . . .
H52B H 0.362317 1.006323 0.948151 0.077 Uiso 1 1 calc R U . . .
C35_1 C 0.5777(6) 0.5605(4) 0.9139(3) 0.0520(11) Uani 0.682(5) 1 d . U P A 1
H35_1 H 0.545932 0.503029 0.901046 0.062 Uiso 0.682(5) 1 calc R U P A 1
C36_1 C 0.7060(5) 0.5416(4) 0.9095(3) 0.0698(12) Uani 0.682(5) 1 d . U P A 1
H36A_1 H 0.755799 0.575754 0.961956 0.105 Uiso 0.682(5) 1 calc R U P A 1
H36B_1 H 0.742332 0.552248 0.867014 0.105 Uiso 0.682(5) 1 calc R U P A 1
H36C_1 H 0.708900 0.483814 0.896669 0.105 Uiso 0.682(5) 1 calc R U P A 1
C37_1 C 0.4976(8) 0.5945(4) 0.9831(5) 0.0553(14) Uani 0.682(5) 1 d . U P A 1
H37A_1 H 0.544514 0.597551 1.032287 0.083 Uiso 0.682(5) 1 calc R U P A 1
H37B_1 H 0.417605 0.558777 0.970340 0.083 Uiso 0.682(5) 1 calc R U P A 1
H37C_1 H 0.477980 0.649335 0.992205 0.083 Uiso 0.682(5) 1 calc R U P A 1
C35_11 C 0.5852(13) 0.5884(6) 0.9139(8) 0.0406(15) Uani 0.318(5) 1 d . U P A 2
H35_11 H 0.576265 0.648021 0.933150 0.049 Uiso 0.318(5) 1 calc R U P A 2
C36_11 C 0.7170(6) 0.5889(4) 0.9201(4) 0.0341(13) Uani 0.318(5) 1 d . U P A 2
H36A_11 H 0.742978 0.547956 0.868909 0.051 Uiso 0.318(5) 1 calc R U P A 2
H36B_11 H 0.744929 0.575829 0.964454 0.051 Uiso 0.318(5) 1 calc R U P A 2
H36C_11 H 0.756521 0.643161 0.931214 0.051 Uiso 0.318(5) 1 calc R U P A 2
C37_11 C 0.491(2) 0.5671(8) 0.9720(11) 0.053(2) Uani 0.318(5) 1 d . U P A 2
H37A_11 H 0.535538 0.585907 1.026421 0.079 Uiso 0.318(5) 1 calc R U P A 2
H37B_11 H 0.467611 0.507866 0.948060 0.079 Uiso 0.318(5) 1 calc R U P A 2
H37C_11 H 0.412691 0.594861 0.976032 0.079 Uiso 0.318(5) 1 calc R U P A 2
C46_2 C 0.6816(4) 0.7749(2) 0.8048(2) 0.0367(8) Uani 0.682(5) 1 d . U P A 1
H46_2 H 0.587939 0.756061 0.794307 0.044 Uiso 0.682(5) 1 calc R U P A 1
C47_2 C 0.7544(10) 0.7000(8) 0.7566(8) 0.048(2) Uani 0.682(5) 1 d . U P A 1
H47A_2 H 0.721207 0.675113 0.699098 0.071 Uiso 0.682(5) 1 calc R U P A 1
H47B_2 H 0.742110 0.659906 0.778041 0.071 Uiso 0.682(5) 1 calc R U P A 1
H47C_2 H 0.845893 0.717702 0.762307 0.071 Uiso 0.682(5) 1 calc R U P A 1
C48_2 C 0.7033(3) 0.8436(2) 0.77714(18) 0.0441(8) Uani 0.682(5) 1 d . U P A 1
H48A_2 H 0.675768 0.821627 0.718962 0.066 Uiso 0.682(5) 1 calc R U P A 1
H48B_2 H 0.794482 0.863526 0.787298 0.066 Uiso 0.682(5) 1 calc R U P A 1
H48C_2 H 0.653355 0.888860 0.807830 0.066 Uiso 0.682(5) 1 calc R U P A 1
C46_22 C 0.7357(10) 0.7853(6) 0.8040(5) 0.0418(15) Uani 0.318(5) 1 d . U P A 2
H46_22 H 0.811360 0.821697 0.804907 0.050 Uiso 0.318(5) 1 calc R U P A 2
C47_22 C 0.773(2) 0.6982(16) 0.7614(16) 0.036(2) Uani 0.318(5) 1 d . U P A 2
H47A_22 H 0.776876 0.682649 0.703429 0.053 Uiso 0.318(5) 1 calc R U P A 2
H47B_22 H 0.709859 0.660583 0.767861 0.053 Uiso 0.318(5) 1 calc R U P A 2
H47C_22 H 0.857754 0.695453 0.785505 0.053 Uiso 0.318(5) 1 calc R U P A 2
C48_22 C 0.6268(9) 0.8101(5) 0.7720(4) 0.0500(18) Uani 0.318(5) 1 d . U P A 2
H48A_22 H 0.547833 0.783587 0.778971 0.075 Uiso 0.318(5) 1 calc R U P A 2
H48B_22 H 0.631958 0.794057 0.714124 0.075 Uiso 0.318(5) 1 calc R U P A 2
H48C_22 H 0.626631 0.869649 0.801302 0.075 Uiso 0.318(5) 1 calc R U 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C12 Ni1 C1 112.90(6) . . ?
C12 Ni1 B1 156.06(8) . . ?
C1 Ni1 B1 89.22(8) . . ?
C12 Ni1 B2 91.31(7) . . ?
C1 Ni1 B2 154.26(7) . . ?
B1 Ni1 B2 68.79(8) . . ?
N1 C1 N2 103.39(14) . . ?
N1 C1 Ni1 126.08(11) . . ?
N2 C1 Ni1 130.26(12) . . ?
C1 N1 C2 111.77(13) . . ?
C1 N1 C4 120.29(13) . . ?
C2 N1 C4 127.90(13) . . ?
O2 B1 O1 109.50(15) . . ?
O2 B1 Ni1 131.06(14) . . ?
O1 B1 Ni1 118.86(12) . . ?
B1 O1 C23 109.54(15) . . ?
B4 Ni2 C38 92.28(9) . . ?
B4 Ni2 B3 69.18(9) . . ?
C38 Ni2 B3 153.91(9) . . ?
B4 Ni2 C27 154.51(9) . . ?
C38 Ni2 C27 111.05(7) . . ?
B3 Ni2 C27 91.28(8) . . ?
C3 C2 N1 106.44(14) . . ?
C3 C2 C7 127.24(16) . . ?
N1 C2 C7 126.14(14) . . ?
C1 N2 C3 111.72(13) . . ?
C1 N2 C9 120.23(14) . . ?
C3 N2 C9 127.74(14) . . ?
O3 B2 O4 109.60(16) . . ?
O3 B2 Ni1 130.58(14) . . ?
O4 B2 Ni1 119.36(14) . . ?
B1 O2 C24 108.88(15) . . ?
B2 O4 C26 108.87(15) . . ?
N1 C4 C6 110.90(16) . . ?
N1 C4 C5 112.10(14) . . ?
C6 C4 C5 113.07(16) . . ?
N1 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C5 C4 H4 106.8 . . ?
C12 N4 C14 111.81(13) . . ?
C12 N4 C20 119.82(13) . . ?
C14 N4 C20 128.11(13) . . ?
O8 B4 O7 109.85(18) . . ?
O8 B4 Ni2 118.15(16) . . ?
O7 B4 Ni2 131.59(19) . . ?
B2 O3 C25 108.53(16) . . ?
C2 C3 N2 106.67(14) . . ?
C2 C3 C8 127.90(17) . . ?
N2 C3 C8 125.39(15) . . ?
C12 N3 C13 111.69(13) . . ?
C12 N3 C15 120.23(13) . . ?
C13 N3 C15 127.95(13) . . ?
O5 B3 O6 109.7(2) . . ?
O5 B3 Ni2 116.66(16) . . ?
O6 B3 Ni2 133.26(19) . . ?
B4 O7 C51 108.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C38 N7 C39 111.76(15) . . ?
C38 N7 C41 121.00(16) . . ?
C39 N7 C41 127.23(16) . . ?
B3 O6 C50 107.75(18) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C27 N6 C29 112.11(15) . . ?
C27 N6 C35_11 109.4(4) . . ?
C29 N6 C35_11 138.4(4) . . ?
C27 N6 C35_1 126.9(3) . . ?
C29 N6 C35_1 120.7(3) . . ?
B3 O5 C49 108.65(18) . . ?
C27 N5 C28 111.47(15) . . ?
C27 N5 C30 121.28(15) . . ?
C28 N5 C30 127.22(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
B4 O8 C52 108.79(19) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 N8 C40 112.20(15) . . ?
C38 N8 C46_2 114.7(2) . . ?
C40 N8 C46_2 132.8(2) . . ?
C38 N8 C46_22 136.3(4) . . ?
C40 N8 C46_22 110.8(4) . . ?
N2 C9 C10 110.82(14) . . ?
N2 C9 C11 112.91(15) . . ?
C10 C9 C11 112.10(15) . . ?
N2 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C11 C9 H9 106.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C12 N4 103.48(13) . . ?
N3 C12 Ni1 126.61(11) . . ?
N4 C12 Ni1 129.79(11) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 N3 106.69(13) . . ?
C14 C13 C18 128.40(15) . . ?
N3 C13 C18 124.66(14) . . ?
C13 C14 N4 106.32(14) . . ?
C13 C14 C19 128.57(15) . . ?
N4 C14 C19 124.94(15) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C15 C17 112.69(15) . . ?
N3 C15 C16 111.05(15) . . ?
C17 C15 C16 112.69(16) . . ?
N3 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C20 C22 110.98(14) . . ?
N4 C20 C21 113.10(14) . . ?
C22 C20 C21 112.84(15) . . ?
N4 C20 H20 106.5 . . ?
C22 C20 H20 106.5 . . ?
C21 C20 H20 106.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 105.83(17) . . ?
O1 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O1 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
O2 C24 C23 105.74(15) . . ?
O2 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
O2 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O3 C25 C26 104.77(16) . . ?
O3 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
O3 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
O4 C26 C25 104.39(16) . . ?
O4 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
O4 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
N6 C27 N5 103.34(15) . . ?
N6 C27 Ni2 129.44(14) . . ?
N5 C27 Ni2 126.73(14) . . ?
C29 C28 N5 106.54(15) . . ?
C29 C28 C33 128.24(17) . . ?
N5 C28 C33 125.12(16) . . ?
C28 C29 N6 106.51(16) . . ?
C28 C29 C34 129.21(18) . . ?
N6 C29 C34 124.27(18) . . ?
N5 C30 C31 111.83(17) . . ?
N5 C30 C32 112.69(16) . . ?
C31 C30 C32 111.92(18) . . ?
N5 C30 H30 106.6 . . ?
C31 C30 H30 106.6 . . ?
C32 C30 H30 106.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C38 N7 103.19(16) . . ?
N8 C38 Ni2 129.39(14) . . ?
N7 C38 Ni2 127.40(15) . . ?
C40 C39 N7 106.38(16) . . ?
C40 C39 C44 127.82(17) . . ?
N7 C39 C44 125.79(16) . . ?
C39 C40 N8 106.45(16) . . ?
C39 C40 C45 128.20(18) . . ?
N8 C40 C45 125.34(17) . . ?
N7 C41 C43 111.97(18) . . ?
N7 C41 C42 111.9(2) . . ?
C43 C41 C42 112.3(2) . . ?
N7 C41 H41 106.8 . . ?
C43 C41 H41 106.8 . . ?
C42 C41 H41 106.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C49 C50 104.1(2) . . ?
O5 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
O5 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
O6 C50 C49 104.32(18) . . ?
O6 C50 H50A 110.9 . . ?
C49 C50 H50A 110.9 . . ?
O6 C50 H50B 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O7 C51 C52 105.66(18) . . ?
O7 C51 H51A 110.6 . . ?
C52 C51 H51A 110.6 . . ?
O7 C51 H51B 110.6 . . ?
C52 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O8 C52 C51 104.7(2) . . ?
O8 C52 H52A 110.8 . . ?
C51 C52 H52A 110.8 . . ?
O8 C52 H52B 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
C36_1 C35_1 C37_1 132.4(6) . . ?
C36_1 C35_1 N6 115.9(4) . . ?
C37_1 C35_1 N6 111.4(5) . . ?
C36_1 C35_1 H35_1 91.8 . . ?
C37_1 C35_1 H35_1 91.8 . . ?
N6 C35_1 H35_1 91.8 . . ?
C35_1 C36_1 H36A_1 109.5 . . ?
C35_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C35_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C35_1 C37_1 H37A_1 109.5 . . ?
C35_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C35_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C36_11 C35_11 N6 122.1(10) . . ?
C36_11 C35_11 C37_11 124.6(11) . . ?
N6 C35_11 C37_11 102.7(11) . . ?
C36_11 C35_11 H35_11 100.8 . . ?
N6 C35_11 H35_11 100.8 . . ?
C37_11 C35_11 H35_11 100.8 . . ?
C35_11 C36_11 H36A_11 109.5 . . ?
C35_11 C36_11 H36B_11 109.5 . . ?
H36A_11 C36_11 H36B_11 109.5 . . ?
C35_11 C36_11 H36C_11 109.5 . . ?
H36A_11 C36_11 H36C_11 109.5 . . ?
H36B_11 C36_11 H36C_11 109.5 . . ?
C35_11 C37_11 H37A_11 109.5 . . ?
C35_11 C37_11 H37B_11 109.5 . . ?
H37A_11 C37_11 H37B_11 109.5 . . ?
C35_11 C37_11 H37C_11 109.5 . . ?
H37A_11 C37_11 H37C_11 109.5 . . ?
H37B_11 C37_11 H37C_11 109.5 . . ?
N8 C46_2 C47_2 109.9(5) . . ?
N8 C46_2 C48_2 110.9(3) . . ?
C47_2 C46_2 C48_2 112.3(6) . . ?
N8 C46_2 H46_2 107.9 . . ?
C47_2 C46_2 H46_2 107.9 . . ?
C48_2 C46_2 H46_2 107.9 . . ?
C46_2 C47_2 H47A_2 109.5 . . ?
C46_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C46_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C46_2 C48_2 H48A_2 109.5 . . ?
C46_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
C46_2 C48_2 H48C_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
C48_22 C46_22 C47_22 121.2(11) . . ?
C48_22 C46_22 N8 107.9(7) . . ?
C47_22 C46_22 N8 109.3(11) . . ?
C48_22 C46_22 H46_22 105.8 . . ?
C47_22 C46_22 H46_22 105.8 . . ?
N8 C46_22 H46_22 105.8 . . ?
C46_22 C47_22 H47A_22 109.5 . . ?
C46_22 C47_22 H47B_22 109.5 . . ?
H47A_22 C47_22 H47B_22 109.5 . . ?
C46_22 C47_22 H47C_22 109.5 . . ?
H47A_22 C47_22 H47C_22 109.5 . . ?
H47B_22 C47_22 H47C_22 109.5 . . ?
C46_22 C48_22 H48A_22 109.5 . . ?
C46_22 C48_22 H48B_22 109.5 . . ?
H48A_22 C48_22 H48B_22 109.5 . . ?
C46_22 C48_22 H48C_22 109.5 . . ?
H48A_22 C48_22 H48C_22 109.5 . . ?
H48B_22 C48_22 H48C_22 109.5 . . ?
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 C12 1.9180(15) . ?
Ni1 C1 1.9265(17) . ?
Ni1 B1 1.9353(19) . ?
Ni1 B2 1.939(2) . ?
C1 N1 1.368(2) . ?
C1 N2 1.370(2) . ?
N1 C2 1.400(2) . ?
N1 C4 1.472(2) . ?
B1 O2 1.391(2) . ?
B1 O1 1.400(2) . ?
O1 C23 1.416(2) . ?
Ni2 B4 1.925(2) . ?
Ni2 C38 1.927(2) . ?
Ni2 B3 1.945(3) . ?
Ni2 C27 1.9459(18) . ?
C2 C3 1.351(2) . ?
C2 C7 1.495(2) . ?
N2 C3 1.397(2) . ?
N2 C9 1.469(2) . ?
B2 O3 1.397(2) . ?
B2 O4 1.401(2) . ?
O2 C24 1.435(2) . ?
O4 C26 1.432(2) . ?
C4 C6 1.519(3) . ?
C4 C5 1.528(3) . ?
C4 H4 0.9800 . ?
N4 C12 1.369(2) . ?
N4 C14 1.400(2) . ?
N4 C20 1.471(2) . ?
B4 O8 1.399(3) . ?
B4 O7 1.404(3) . ?
O3 C25 1.435(3) . ?
C3 C8 1.495(2) . ?
N3 C12 1.367(2) . ?
N3 C13 1.399(2) . ?
N3 C15 1.471(2) . ?
B3 O5 1.396(3) . ?
B3 O6 1.398(3) . ?
O7 C51 1.433(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N7 C38 1.371(2) . ?
N7 C39 1.399(2) . ?
N7 C41 1.470(3) . ?
O6 C50 1.444(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N6 C27 1.362(3) . ?
N6 C29 1.393(2) . ?
N6 C35_11 1.455(12) . ?
N6 C35_1 1.521(6) . ?
O5 C49 1.429(3) . ?
N5 C27 1.370(2) . ?
N5 C28 1.401(2) . ?
N5 C30 1.471(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O8 C52 1.438(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N8 C38 1.357(3) . ?
N8 C40 1.398(2) . ?
N8 C46_2 1.481(4) . ?
N8 C46_22 1.531(8) . ?
C9 C10 1.524(3) . ?
C9 C11 1.528(3) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.354(2) . ?
C13 C18 1.499(2) . ?
C14 C19 1.494(2) . ?
C17 C15 1.524(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 C15 1.528(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C22 1.521(2) . ?
C20 C21 1.525(2) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.497(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.348(3) . ?
C28 C33 1.493(2) . ?
C29 C34 1.492(3) . ?
C30 C31 1.517(3) . ?
C30 C32 1.525(3) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 C40 1.347(3) . ?
C39 C44 1.492(3) . ?
C40 C45 1.492(3) . ?
C41 C43 1.519(4) . ?
C41 C42 1.528(4) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C49 C50 1.509(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.504(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C35_1 C36_1 1.382(7) . ?
C35_1 C37_1 1.462(11) . ?
C35_1 H35_1 0.9800 . ?
C36_1 H36A_1 0.9600 . ?
C36_1 H36B_1 0.9600 . ?
C36_1 H36C_1 0.9600 . ?
C37_1 H37A_1 0.9600 . ?
C37_1 H37B_1 0.9600 . ?
C37_1 H37C_1 0.9600 . ?
C35_11 C36_11 1.353(14) . ?
C35_11 C37_11 1.62(2) . ?
C35_11 H35_11 0.9800 . ?
C36_11 H36A_11 0.9600 . ?
C36_11 H36B_11 0.9600 . ?
C36_11 H36C_11 0.9600 . ?
C37_11 H37A_11 0.9600 . ?
C37_11 H37B_11 0.9600 . ?
C37_11 H37C_11 0.9600 . ?
C46_2 C47_2 1.515(12) . ?
C46_2 C48_2 1.528(6) . ?
C46_2 H46_2 0.9800 . ?
C47_2 H47A_2 0.9600 . ?
C47_2 H47B_2 0.9600 . ?
C47_2 H47C_2 0.9600 . ?
C48_2 H48A_2 0.9600 . ?
C48_2 H48B_2 0.9600 . ?
C48_2 H48C_2 0.9600 . ?
C46_22 C48_22 1.411(12) . ?
C46_22 C47_22 1.49(3) . ?
C46_22 H46_22 0.9800 . ?
C47_22 H47A_22 0.9600 . ?
C47_22 H47B_22 0.9600 . ?
C47_22 H47C_22 0.9600 . ?
C48_22 H48A_22 0.9600 . ?
C48_22 H48B_22 0.9600 . ?
C48_22 H48C_22 0.9600 . ?
