#------------------------------------------------------------------------------
#$Date: 2019-04-19 02:44:19 +0300 (Fri, 19 Apr 2019) $
#$Revision: 214697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/26/7232647.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_7232647
loop_
_publ_author_name
'Angamuthu, Raja'
'Raje, Sakthi'
_publ_section_title
;
 Solvent-Free Synthesis and Reactivity of Nickel(II) Borohydride and
 Nickel(II) Hydride
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/C8GC04058C
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         '3(C29 H27 N4 Ni O2), C4 H10 O, 3(C24 H20 B)'
_chemical_formula_sum            'C163 H151 B3 N12 Ni3 O7'
_chemical_formula_weight         2598.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.976(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.319(3)
_cell_length_b                   22.6000(14)
_cell_length_c                   15.7228(9)
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.643
_cell_measurement_theta_min      2.385
_cell_volume                     15001.2(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.757
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1579 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.9095. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.551(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1686
_refine_ls_number_reflns         26417
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0689P)²+28.2146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                22890
_reflns_number_total             26417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8gc04058c2.cif
_cod_data_source_block           '[(LH)Ni(dbm)](BPh4)'
_cod_original_cell_volume        15001.4(17)
_cod_database_code               7232647
_shelx_shelxl_version_number     2016/4
_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. Twinned data refinement
 Scales: 0.449(13)
 0.551(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C38 \\sim C43 \\sim C42 \\sim C41 \\sim C40 \\sim C39: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
O7 \\sim C89 \\sim C90 \\sim C91 \\sim C92: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
O1B \\sim C64 \\sim C65 \\sim C63 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Ni1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.05
4.a Ternary CH refined with riding coordinates:
 N2A(H2A), N4A(H4A), N4(H4), N2(H2), N2C(H2C), N2B(H2B)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C57(H57A,H57B), C44(H44A,H44B), C7(H7A,H7B),
 C8(H8A,H8B), C0AA(H0AA,H0AB), C1(H1A,H1B), C82(H82A,H82B), C81(H81A,H81B),
 C66(H66A,H66B), C72(H72A,H72B), C89(H89A,H89B), C91(H91A,H91B)
4.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C43(H43),
 C42(H42), C41(H41), C40(H40), C39(H39), C46(H46), C47(H47), C48(H48), C55(H55),
  C54(H54), C53(H53), C21(H21), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C3(H3), C4(H4B),
 C5(H5), C12(H12), C11(H11), C10(H10), C80(H80), C73(H73), C74(H74), C75(H75),
 C76(H76), C77(H77), C2BA(H2BA), C84(H84), C4BA(H4BA), C65(H65), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C68(H68), C69(H69), C70(H70), C94(H94),
  C95(H95), C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104), C106(H106), C107(H107), C108(H108), C109(H109),
 C110(H110), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C118(H118), C119(H119), C120(H120), C121(H121), C122(H122), C124(H124),
 C125(H125), C126(H126), C127(H127), C128(H128), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134), C136(H136), C137(H137), C138(H138),
 C139(H139), C140(H140), C142(H142), C143(H143), C144(H144), C145(H145),
 C146(H146), C148(H148), C149(H149), C150(H150), C151(H151), C152(H152),
 C154(H154), C155(H155), C156(H156), C157(H157), C158(H158), C160(H160),
 C161(H161), C162(H162), C163(H163), C164(H164)
4.d Fitted hexagon refined as free rotating group:
 C63(C58,C59,C60,C61,C62)
4.e Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C92(H92A,H92B,H92C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ni1A Ni 0.23907(2) 0.34823(3) 0.50092(4) 0.02749(18) Uani 1 1 d . . .
O2A O 0.27017(10) 0.28245(19) 0.5188(3) 0.0357(10) Uani 1 1 d . . .
O1A O 0.25474(10) 0.36452(19) 0.3860(3) 0.0327(10) Uani 1 1 d . . .
N1A N 0.21894(12) 0.3321(2) 0.6121(3) 0.0271(11) Uani 1 1 d . . .
N2A N 0.26306(12) 0.4147(2) 0.5841(3) 0.0293(11) Uani 1 1 d . . .
H2A H 0.285954 0.416129 0.572129 0.035 Uiso 1 1 calc R . .
N3A N 0.20845(12) 0.4157(2) 0.4851(3) 0.0274(11) Uani 1 1 d . . .
N4A N 0.19703(13) 0.3002(2) 0.4527(3) 0.0347(12) Uani 1 1 d . . .
H4A H 0.203223 0.268639 0.412455 0.042 Uiso 1 1 calc R . .
C37 C 0.29304(15) 0.2695(3) 0.4727(4) 0.0331(14) Uani 1 1 d . . .
C36 C 0.29758(16) 0.2959(3) 0.3932(4) 0.0340(15) Uani 1 1 d . . .
H36 H 0.314636 0.281647 0.362727 0.041 Uiso 1 1 calc R . .
C35 C 0.27916(14) 0.3413(3) 0.3554(4) 0.0300(13) Uani 1 1 d . . .
C34 C 0.28774(15) 0.3672(3) 0.2728(4) 0.0304(14) Uani 1 1 d . . .
C29 C 0.26354(16) 0.3869(3) 0.2147(4) 0.0348(15) Uani 1 1 d . . .
H29 H 0.242053 0.381673 0.226919 0.042 Uiso 1 1 calc R . .
C30 C 0.27068(17) 0.4142(3) 0.1390(4) 0.0417(16) Uani 1 1 d . . .
H30 H 0.254136 0.426693 0.099130 0.050 Uiso 1 1 calc R . .
C31 C 0.30267(17) 0.4232(3) 0.1218(4) 0.0356(15) Uani 1 1 d . . .
H31 H 0.307849 0.442256 0.070756 0.043 Uiso 1 1 calc R . .
C32 C 0.32624(16) 0.4038(3) 0.1801(4) 0.0334(14) Uani 1 1 d . . .
H32 H 0.347773 0.410132 0.169105 0.040 Uiso 1 1 calc R . .
C33 C 0.31925(15) 0.3756(3) 0.2539(4) 0.0296(13) Uani 1 1 d . . .
H33 H 0.335914 0.361707 0.292329 0.036 Uiso 1 1 calc R . .
C38 C 0.31542(18) 0.2233(4) 0.5077(5) 0.0499(15) Uani 1 1 d . U .
C43 C 0.30871(19) 0.1918(4) 0.5784(5) 0.0599(17) Uani 1 1 d . U .
H43 H 0.288731 0.197423 0.601275 0.072 Uiso 1 1 calc R . .
C42 C 0.3296(2) 0.1524(4) 0.6179(6) 0.0642(18) Uani 1 1 d . U .
H42 H 0.323952 0.132466 0.667795 0.077 Uiso 1 1 calc R . .
C41 C 0.3576(2) 0.1415(4) 0.5876(6) 0.0632(18) Uani 1 1 d . U .
H41 H 0.369944 0.108974 0.608697 0.076 Uiso 1 1 calc R . .
C40 C 0.3680(2) 0.1759(5) 0.5285(7) 0.080(2) Uani 1 1 d . U .
H40 H 0.389332 0.173225 0.513537 0.096 Uiso 1 1 calc R . .
C39 C 0.3471(2) 0.2167(4) 0.4878(6) 0.0749(19) Uani 1 1 d . U .
H39 H 0.354689 0.241092 0.444543 0.090 Uiso 1 1 calc R . .
C49 C 0.23000(13) 0.3601(3) 0.6815(3) 0.0260(12) Uani 1 1 d . . .
C50 C 0.26043(14) 0.3947(3) 0.6731(4) 0.0332(14) Uani 1 1 d . . .
H50A H 0.260791 0.429492 0.711452 0.040 Uiso 1 1 calc R . .
H50B H 0.278819 0.369381 0.690826 0.040 Uiso 1 1 calc R . .
C51 C 0.24857(16) 0.4730(3) 0.5635(4) 0.0374(15) Uani 1 1 d . . .
H51A H 0.261546 0.494041 0.523083 0.045 Uiso 1 1 calc R . .
H51B H 0.248531 0.496938 0.616182 0.045 Uiso 1 1 calc R . .
C52 C 0.21503(16) 0.4673(3) 0.5246(4) 0.0318(14) Uani 1 1 d . . .
C56 C 0.17980(17) 0.4043(3) 0.4479(4) 0.0387(16) Uani 1 1 d . . .
C57 C 0.17698(16) 0.3435(3) 0.4065(4) 0.0409(16) Uani 1 1 d . . .
H57A H 0.154654 0.330280 0.404962 0.049 Uiso 1 1 calc R . .
H57B H 0.183132 0.346238 0.347030 0.049 Uiso 1 1 calc R . .
C44 C 0.18190(17) 0.2724(3) 0.5255(4) 0.0373(16) Uani 1 1 d . . .
H44A H 0.187703 0.230012 0.528609 0.045 Uiso 1 1 calc R . .
H44B H 0.158595 0.275050 0.515295 0.045 Uiso 1 1 calc R . .
C45 C 0.19178(14) 0.3017(2) 0.6093(4) 0.0253(12) Uani 1 1 d . . .
C46 C 0.17494(14) 0.2960(3) 0.6812(4) 0.0264(13) Uani 1 1 d . . .
H46 H 0.155736 0.274110 0.679660 0.032 Uiso 1 1 calc R . .
C47 C 0.18706(15) 0.3234(3) 0.7563(4) 0.0307(13) Uani 1 1 d . . .
H47 H 0.176370 0.319591 0.807194 0.037 Uiso 1 1 calc R . .
C48 C 0.21448(13) 0.3560(3) 0.7561(4) 0.0285(13) Uani 1 1 d . . .
H48 H 0.222712 0.375368 0.806491 0.034 Uiso 1 1 calc R . .
C55 C 0.15580(19) 0.4454(3) 0.4472(5) 0.0477(19) Uani 1 1 d . . .
H55 H 0.135325 0.437480 0.421074 0.057 Uiso 1 1 calc R . .
C54 C 0.1632(2) 0.5001(4) 0.4873(5) 0.053(2) Uani 1 1 d . . .
H54 H 0.147309 0.529676 0.487891 0.064 Uiso 1 1 calc R . .
C53 C 0.19279(19) 0.5118(3) 0.5257(4) 0.0435(17) Uani 1 1 d . . .
H53 H 0.197646 0.548930 0.551685 0.052 Uiso 1 1 calc R . .
Ni1 Ni 0.26498(2) 0.22830(3) 0.03521(4) 0.02493(17) Uani 1 1 d . U .
O2 O 0.24977(9) 0.20613(17) 0.1489(3) 0.0285(9) Uani 1 1 d . . .
O1 O 0.23295(10) 0.29411(18) 0.0245(3) 0.0300(9) Uani 1 1 d . . .
N3 N 0.28469(11) 0.2530(2) -0.0725(3) 0.0255(10) Uani 1 1 d . . .
N4 N 0.30951(13) 0.2674(2) 0.0882(3) 0.0331(12) Uani 1 1 d . . .
H4 H 0.305028 0.297644 0.132097 0.040 Uiso 1 1 calc R . .
N1 N 0.29376(12) 0.1574(2) 0.0341(3) 0.0261(11) Uani 1 1 d . . .
N2 N 0.23891(12) 0.1736(2) -0.0594(3) 0.0291(11) Uani 1 1 d . . .
H2 H 0.216481 0.169990 -0.043801 0.035 Uiso 1 1 calc R . .
C22 C 0.22514(13) 0.2257(3) 0.1807(3) 0.0259(12) Uani 1 1 d . . .
C21 C 0.20479(14) 0.2699(3) 0.1451(4) 0.0281(13) Uani 1 1 d . . .
H21 H 0.186551 0.279478 0.174298 0.034 Uiso 1 1 calc R . .
C20 C 0.20952(14) 0.3007(3) 0.0698(4) 0.0251(12) Uani 1 1 d . . .
C19 C 0.18533(13) 0.3451(3) 0.0367(3) 0.0271(12) Uani 1 1 d . . .
C14 C 0.19319(16) 0.3879(3) -0.0210(4) 0.0336(14) Uani 1 1 d . . .
H14 H 0.214428 0.390652 -0.036565 0.040 Uiso 1 1 calc R . .
C15 C 0.17083(17) 0.4265(3) -0.0563(4) 0.0417(16) Uani 1 1 d . . .
H15 H 0.176772 0.455025 -0.096611 0.050 Uiso 1 1 calc R . .
C16 C 0.14039(17) 0.4245(3) -0.0342(5) 0.0443(17) Uani 1 1 d . . .
H16 H 0.125419 0.452630 -0.057018 0.053 Uiso 1 1 calc R . .
C17 C 0.13101(17) 0.3805(3) 0.0228(5) 0.0511(19) Uani 1 1 d . . .
H17 H 0.109536 0.377597 0.036358 0.061 Uiso 1 1 calc R . .
C18 C 0.15348(16) 0.3415(3) 0.0587(4) 0.0414(15) Uani 1 1 d . . .
H18 H 0.147505 0.312413 0.098146 0.050 Uiso 1 1 calc R . .
C23 C 0.21741(15) 0.1981(3) 0.2642(4) 0.0269(13) Uani 1 1 d . . .
C24 C 0.24147(15) 0.1787(3) 0.3210(4) 0.0312(14) Uani 1 1 d . . .
H24 H 0.262840 0.183904 0.307530 0.037 Uiso 1 1 calc R . .
C25 C 0.23524(16) 0.1521(3) 0.3967(4) 0.0318(14) Uani 1 1 d . . .
H25 H 0.252147 0.139746 0.435607 0.038 Uiso 1 1 calc R . .
C26 C 0.20420(16) 0.1434(3) 0.4157(4) 0.0354(15) Uani 1 1 d . . .
H26 H 0.199788 0.124741 0.467740 0.042 Uiso 1 1 calc R . .
C27 C 0.17935(16) 0.1617(3) 0.3593(4) 0.0331(14) Uani 1 1 d . . .
H27 H 0.158025 0.154846 0.371924 0.040 Uiso 1 1 calc R . .
C28 C 0.18605(15) 0.1902(3) 0.2839(4) 0.0295(13) Uani 1 1 d . . .
H28 H 0.169261 0.204288 0.245957 0.035 Uiso 1 1 calc R . .
C6 C 0.31383(14) 0.2777(2) -0.0678(4) 0.0258(13) Uani 1 1 d . . .
C7 C 0.32708(16) 0.2949(3) 0.0205(4) 0.0345(15) Uani 1 1 d . . .
H7A H 0.349582 0.282720 0.027737 0.041 Uiso 1 1 calc R . .
H7B H 0.326220 0.338456 0.026331 0.041 Uiso 1 1 calc R . .
C8 C 0.32665(15) 0.2160(3) 0.1297(4) 0.0361(15) Uani 1 1 d . . .
H8A H 0.317971 0.207509 0.185312 0.043 Uiso 1 1 calc R . .
H8B H 0.349408 0.225680 0.140171 0.043 Uiso 1 1 calc R . .
C9 C 0.32288(14) 0.1628(3) 0.0731(4) 0.0290(13) Uani 1 1 d . . .
C13 C 0.28651(14) 0.1133(3) -0.0197(4) 0.0300(13) Uani 1 1 d . . .
C0AA C 0.25345(15) 0.1133(3) -0.0593(4) 0.0339(14) Uani 1 1 d . . .
H0AA H 0.240398 0.085789 -0.027475 0.041 Uiso 1 1 calc R . .
H0AB H 0.253540 0.098782 -0.118684 0.041 Uiso 1 1 calc R . .
C1 C 0.23933(15) 0.2050(3) -0.1388(4) 0.0384(15) Uani 1 1 d . . .
H1A H 0.222328 0.235138 -0.142139 0.046 Uiso 1 1 calc R . .
H1B H 0.235155 0.176965 -0.186709 0.046 Uiso 1 1 calc R . .
C2 C 0.27092(14) 0.2348(3) -0.1470(4) 0.0328(14) Uani 1 1 d . . .
C3 C 0.28501(17) 0.2440(3) -0.2221(4) 0.0424(17) Uani 1 1 d . . .
H3 H 0.274660 0.232736 -0.275247 0.051 Uiso 1 1 calc R . .
C4 C 0.31535(17) 0.2706(3) -0.2182(4) 0.0429(17) Uani 1 1 d . . .
H4B H 0.325847 0.276900 -0.268916 0.051 Uiso 1 1 calc R . .
C5 C 0.32944(15) 0.2870(3) -0.1412(4) 0.0336(14) Uani 1 1 d . . .
H5 H 0.349825 0.304829 -0.137891 0.040 Uiso 1 1 calc R . .
C12 C 0.30901(16) 0.0714(3) -0.0364(4) 0.0381(15) Uani 1 1 d . . .
H12 H 0.303828 0.039670 -0.074458 0.046 Uiso 1 1 calc R . .
C11 C 0.33950(18) 0.0764(3) 0.0031(5) 0.0453(18) Uani 1 1 d . . .
H11 H 0.355290 0.048060 -0.008026 0.054 Uiso 1 1 calc R . .
C10 C 0.34647(15) 0.1225(3) 0.0584(4) 0.0369(15) Uani 1 1 d . . .
H10 H 0.367063 0.126548 0.085873 0.044 Uiso 1 1 calc R . .
Ni1C Ni 0.500000 0.61108(6) 0.500000 0.0380(3) Uani 1 2 d S T P
O1C O 0.50801(13) 0.6728(2) 0.4134(3) 0.0482(13) Uani 1 1 d . . .
N1C N 0.51130(13) 0.5475(3) 0.4194(3) 0.0397(14) Uani 1 1 d . . .
N2C N 0.54713(13) 0.5866(3) 0.5531(3) 0.0410(14) Uani 1 1 d . . .
H2C H 0.559752 0.623478 0.564649 0.049 Uiso 1 1 calc R . .
C79 C 0.50491(16) 0.7277(4) 0.4233(4) 0.0443(16) Uani 1 1 d . . .
C80 C 0.500000 0.7569(5) 0.500000 0.044(2) Uani 1 2 d S T P
H80 H 0.500002 0.798973 0.500001 0.053 Uiso 1 2 calc RS T P
C78 C 0.50562(18) 0.7639(3) 0.3430(5) 0.0495(19) Uani 1 1 d . . .
C73 C 0.5226(2) 0.7428(4) 0.2780(5) 0.059(2) Uani 1 1 d . . .
H73 H 0.533201 0.705823 0.283385 0.070 Uiso 1 1 calc R . .
C74 C 0.5239(2) 0.7766(5) 0.2034(6) 0.076(3) Uani 1 1 d . . .
H74 H 0.536044 0.762687 0.158879 0.092 Uiso 1 1 calc R . .
C75 C 0.5084(2) 0.8284(5) 0.1940(7) 0.083(3) Uani 1 1 d . . .
H75 H 0.509374 0.850368 0.142729 0.099 Uiso 1 1 calc R . .
C76 C 0.4912(3) 0.8494(5) 0.2580(7) 0.084(3) Uani 1 1 d . . .
H76 H 0.480043 0.885818 0.251536 0.100 Uiso 1 1 calc R . .
C77 C 0.4902(3) 0.8176(4) 0.3310(7) 0.077(3) Uani 1 1 d . . .
H77 H 0.478568 0.832738 0.375630 0.093 Uiso 1 1 calc R . .
C83 C 0.54030(15) 0.5207(3) 0.4279(4) 0.0368(16) Uani 1 1 d . . .
C82 C 0.56305(16) 0.5504(3) 0.4907(4) 0.0409(17) Uani 1 1 d . . .
H82A H 0.576145 0.519875 0.521597 0.049 Uiso 1 1 calc R . .
H82B H 0.577388 0.575937 0.459783 0.049 Uiso 1 1 calc R . .
C81 C 0.54249(18) 0.5572(4) 0.6346(4) 0.053(2) Uani 1 1 d . . .
H81A H 0.543521 0.587191 0.680546 0.064 Uiso 1 1 calc R . .
H81B H 0.559996 0.528731 0.647163 0.064 Uiso 1 1 calc R . .
C2BA C 0.54622(18) 0.4717(4) 0.3792(5) 0.0477(18) Uani 1 1 d . . .
H2BA H 0.566426 0.453294 0.385340 0.057 Uiso 1 1 calc R . .
C84 C 0.52377(18) 0.4495(4) 0.3229(5) 0.059(2) Uani 1 1 d . . .
H84 H 0.528128 0.416023 0.289079 0.070 Uiso 1 1 calc R . .
C4BA C 0.49380(19) 0.4767(4) 0.3152(5) 0.058(2) Uani 1 1 d . . .
H4BA H 0.477627 0.461776 0.276069 0.070 Uiso 1 1 calc R . .
C85 C 0.48817(16) 0.5251(4) 0.3650(4) 0.0430(17) Uani 1 1 d . . .
Ni1B Ni 0.500000 0.46733(4) 0.000000 0.0254(2) Uani 1 2 d S T P
O1B O 0.49346(11) 0.4056(2) 0.0885(3) 0.0474(12) Uani 1 1 d . U .
N1B N 0.48960(11) 0.5328(2) 0.0806(3) 0.0234(10) Uani 1 1 d . . .
N2B N 0.54759(12) 0.4913(2) 0.0517(3) 0.0270(11) Uani 1 1 d . . .
H2B H 0.560248 0.454518 0.063805 0.032 Uiso 1 1 calc R . .
C64 C 0.49637(16) 0.3503(4) 0.0779(6) 0.0574(15) Uani 1 1 d . U .
C65 C 0.500000 0.3221(5) 0.000000 0.059(2) Uani 1 2 d S TU P
H65 H 0.499999 0.280037 -0.000001 0.071 Uiso 1 2 calc RS T P
C63 C 0.49606(14) 0.3115(2) 0.1542(4) 0.0749(19) Uani 1 1 d . U .
C58 C 0.51194(14) 0.2576(3) 0.1598(4) 0.092(2) Uani 1 1 d G U .
H58 H 0.523303 0.244166 0.113463 0.110 Uiso 1 1 calc R . .
C59 C 0.51119(15) 0.2235(2) 0.2331(5) 0.103(2) Uani 1 1 d G U .
H59 H 0.522040 0.186677 0.236960 0.123 Uiso 1 1 calc R . .
C60 C 0.49456(16) 0.2432(3) 0.3009(4) 0.099(2) Uani 1 1 d G U .
H60 H 0.494044 0.219835 0.351012 0.118 Uiso 1 1 calc R . .
C61 C 0.47868(15) 0.2970(3) 0.2953(4) 0.096(2) Uani 1 1 d G U .
H61 H 0.467310 0.310481 0.341569 0.115 Uiso 1 1 calc R . .
C62 C 0.47943(14) 0.3312(2) 0.2219(4) 0.084(2) Uani 1 1 d G U .
H62 H 0.468573 0.367971 0.218073 0.100 Uiso 1 1 calc R . .
C67 C 0.51253(14) 0.5558(3) 0.1307(4) 0.0314(14) Uani 1 1 d . . .
C66 C 0.54398(14) 0.5234(3) 0.1320(4) 0.0386(16) Uani 1 1 d . . .
H66A H 0.561493 0.552168 0.141404 0.046 Uiso 1 1 calc R . .
H66B H 0.545385 0.494931 0.180033 0.046 Uiso 1 1 calc R . .
C72 C 0.56294(14) 0.5273(3) -0.0118(4) 0.0285(13) Uani 1 1 d . . .
H72A H 0.576553 0.501438 -0.044571 0.034 Uiso 1 1 calc R . .
H72B H 0.576676 0.557232 0.018146 0.034 Uiso 1 1 calc R . .
C68 C 0.50746(17) 0.6046(4) 0.1798(5) 0.051(2) Uani 1 1 d . . .
H68 H 0.524065 0.620715 0.216467 0.061 Uiso 1 1 calc R . .
C69 C 0.47815(18) 0.6294(4) 0.1748(5) 0.059(2) Uani 1 1 d . . .
H69 H 0.473902 0.662270 0.209864 0.070 Uiso 1 1 calc R . .
C70 C 0.45435(16) 0.6068(3) 0.1187(5) 0.0453(18) Uani 1 1 d . . .
H70 H 0.434104 0.625099 0.112948 0.054 Uiso 1 1 calc R . .
C71 C 0.46066(14) 0.5579(3) 0.0723(4) 0.0293(13) Uani 1 1 d . . .
O7 O 0.59752(18) 0.8549(4) 0.4195(5) 0.106(2) Uani 1 1 d . U .
C89 C 0.5790(3) 0.8769(6) 0.4877(8) 0.101(3) Uani 1 1 d . U .
H89A H 0.559272 0.853628 0.489382 0.121 Uiso 1 1 calc R . .
H89B H 0.573156 0.918759 0.476473 0.121 Uiso 1 1 calc R . .
C90 C 0.5978(3) 0.8723(5) 0.5723(7) 0.093(3) Uani 1 1 d . U .
H90A H 0.616859 0.896923 0.571495 0.140 Uiso 1 1 calc GR . .
H90B H 0.603994 0.831001 0.582798 0.140 Uiso 1 1 calc GR . .
H90C H 0.584852 0.885942 0.617721 0.140 Uiso 1 1 calc GR . .
C91 C 0.5800(3) 0.8619(7) 0.3370(8) 0.112(3) Uani 1 1 d . U .
H91A H 0.576550 0.904288 0.323522 0.135 Uiso 1 1 calc R . .
H91B H 0.559153 0.841930 0.336717 0.135 Uiso 1 1 calc R . .
C92 C 0.6000(3) 0.8341(8) 0.2752(9) 0.136(4) Uani 1 1 d . U .
H92A H 0.589333 0.836595 0.217940 0.204 Uiso 1 1 calc GR . .
H92B H 0.603507 0.792431 0.290453 0.204 Uiso 1 1 calc GR . .
H92C H 0.620367 0.854670 0.276085 0.204 Uiso 1 1 calc GR . .
C93 C 0.31851(13) 0.4895(2) 0.8199(3) 0.0207(12) Uani 1 1 d . . .
C94 C 0.30408(13) 0.4431(2) 0.8622(3) 0.0225(12) Uani 1 1 d . . .
H94 H 0.315294 0.406824 0.869490 0.027 Uiso 1 1 calc R . .
C95 C 0.27419(13) 0.4472(3) 0.8941(3) 0.0285(13) Uani 1 1 d . . .
H95 H 0.265750 0.415080 0.924317 0.034 Uiso 1 1 calc R . .
C96 C 0.25699(14) 0.4993(3) 0.8809(4) 0.0300(14) Uani 1 1 d . . .
H96 H 0.236471 0.502934 0.901307 0.036 Uiso 1 1 calc R . .
C97 C 0.26990(14) 0.5454(3) 0.8381(4) 0.0294(13) Uani 1 1 d . . .
H97 H 0.258277 0.581063 0.828932 0.035 Uiso 1 1 calc R . .
C98 C 0.29982(13) 0.5400(3) 0.8081(3) 0.0263(13) Uani 1 1 d . . .
H98 H 0.307999 0.572446 0.778089 0.032 Uiso 1 1 calc R . .
C99 C 0.37285(13) 0.5452(3) 0.7805(3) 0.0224(12) Uani 1 1 d . . .
C100 C 0.39161(13) 0.5638(3) 0.7156(3) 0.0238(12) Uani 1 1 d . . .
H100 H 0.393264 0.538708 0.667656 0.029 Uiso 1 1 calc R . .
C101 C 0.40776(14) 0.6167(3) 0.7178(4) 0.0301(14) Uani 1 1 d . . .
H101 H 0.420335 0.627097 0.672323 0.036 Uiso 1 1 calc R . .
C102 C 0.40568(14) 0.6552(3) 0.7871(4) 0.0310(14) Uani 1 1 d . . .
H102 H 0.415942 0.692600 0.787853 0.037 Uiso 1 1 calc R . .
C103 C 0.38852(14) 0.6379(3) 0.8537(4) 0.0307(14) Uani 1 1 d . . .
H103 H 0.387470 0.662745 0.902127 0.037 Uiso 1 1 calc R . .
C104 C 0.37257(14) 0.5836(3) 0.8505(4) 0.0259(12) Uani 1 1 d . . .
H104 H 0.361062 0.572286 0.897632 0.031 Uiso 1 1 calc R . .
C105 C 0.37617(13) 0.4367(3) 0.8411(3) 0.0239(12) Uani 1 1 d . . .
C106 C 0.40052(14) 0.4027(3) 0.8094(4) 0.0279(13) Uani 1 1 d . . .
H106 H 0.404004 0.405338 0.750516 0.034 Uiso 1 1 calc R . .
C107 C 0.41960(15) 0.3655(3) 0.8602(4) 0.0347(15) Uani 1 1 d . . .
H107 H 0.435680 0.343325 0.835415 0.042 Uiso 1 1 calc R . .
C108 C 0.41577(15) 0.3600(3) 0.9454(4) 0.0366(16) Uani 1 1 d . . .
H108 H 0.428500 0.333143 0.979381 0.044 Uiso 1 1 calc R . .
C109 C 0.39300(15) 0.3942(3) 0.9815(4) 0.0327(15) Uani 1 1 d . . .
H109 H 0.390502 0.391854 1.040986 0.039 Uiso 1 1 calc R . .
C110 C 0.37369(13) 0.4321(3) 0.9302(4) 0.0250(12) Uani 1 1 d . . .
H110 H 0.358396 0.455606 0.956046 0.030 Uiso 1 1 calc R . .
C111 C 0.34634(13) 0.4578(2) 0.6839(3) 0.0214(12) Uani 1 1 d . . .
C112 C 0.33515(13) 0.4985(3) 0.6198(3) 0.0235(12) Uani 1 1 d . . .
H112 H 0.331925 0.538585 0.635408 0.028 Uiso 1 1 calc R . .
C113 C 0.32876(15) 0.4822(3) 0.5353(4) 0.0311(14) Uani 1 1 d . . .
H113 H 0.321895 0.511044 0.494086 0.037 Uiso 1 1 calc R . .
C114 C 0.33243(15) 0.4235(3) 0.5108(4) 0.0368(16) Uani 1 1 d . . .
H114 H 0.328318 0.412052 0.452956 0.044 Uiso 1 1 calc R . .
C115 C 0.34206(15) 0.3822(3) 0.5715(4) 0.0344(15) Uani 1 1 d . . .
H115 H 0.344252 0.341899 0.555795 0.041 Uiso 1 1 calc R . .
C116 C 0.34863(14) 0.3994(3) 0.6561(4) 0.0276(13) Uani 1 1 d . . .
H116 H 0.354977 0.369943 0.696771 0.033 Uiso 1 1 calc R . .
B1 B 0.35379(16) 0.4818(3) 0.7815(4) 0.0237(14) Uani 1 1 d . . .
C117 C 0.62467(14) 0.6411(3) 0.6642(4) 0.0301(14) Uani 1 1 d . . .
C118 C 0.59898(15) 0.6720(3) 0.6947(4) 0.0364(15) Uani 1 1 d . . .
H118 H 0.594468 0.667589 0.752739 0.044 Uiso 1 1 calc R . .
C119 C 0.57992(17) 0.7090(3) 0.6419(5) 0.0474(19) Uani 1 1 d . . .
H119 H 0.562880 0.729646 0.664743 0.057 Uiso 1 1 calc R . .
C120 C 0.58544(18) 0.7162(4) 0.5568(5) 0.052(2) Uani 1 1 d . . .
H120 H 0.572753 0.742342 0.521574 0.063 Uiso 1 1 calc R . .
C121 C 0.60997(16) 0.6843(4) 0.5237(5) 0.0458(19) Uani 1 1 d . . .
H121 H 0.613726 0.687189 0.464958 0.055 Uiso 1 1 calc R . .
C122 C 0.62859(15) 0.6487(3) 0.5769(4) 0.0347(15) Uani 1 1 d . . .
H122 H 0.645307 0.627692 0.553069 0.042 Uiso 1 1 calc R . .
C123 C 0.62665(13) 0.5331(3) 0.7220(3) 0.0231(12) Uani 1 1 d . . .
C124 C 0.62571(14) 0.4972(3) 0.6488(4) 0.0281(13) Uani 1 1 d . . .
H124 H 0.637525 0.509323 0.602573 0.034 Uiso 1 1 calc R . .
C125 C 0.60846(14) 0.4452(3) 0.6405(4) 0.0317(14) Uani 1 1 d . . .
H125 H 0.609034 0.422277 0.590040 0.038 Uiso 1 1 calc R . .
C126 C 0.59012(15) 0.4263(3) 0.7064(4) 0.0323(14) Uani 1 1 d . . .
H126 H 0.578008 0.390965 0.700951 0.039 Uiso 1 1 calc R . .
C127 C 0.59013(14) 0.4605(3) 0.7795(4) 0.0315(14) Uani 1 1 d . . .
H127 H 0.578119 0.448036 0.825157 0.038 Uiso 1 1 calc R . .
C128 C 0.60761(14) 0.5133(3) 0.7873(3) 0.0269(13) Uani 1 1 d . . .
H128 H 0.606684 0.536355 0.837608 0.032 Uiso 1 1 calc R . .
C129 C 0.68178(14) 0.5882(3) 0.6889(3) 0.0252(13) Uani 1 1 d . . .
C130 C 0.69834(14) 0.6380(3) 0.6639(3) 0.0267(13) Uani 1 1 d . . .
H130 H 0.688449 0.675708 0.665849 0.032 Uiso 1 1 calc R . .
C131 C 0.72867(15) 0.6344(3) 0.6365(4) 0.0313(14) Uani 1 1 d . . .
H131 H 0.738909 0.669496 0.619631 0.038 Uiso 1 1 calc R . .
C132 C 0.74428(15) 0.5814(3) 0.6332(4) 0.0342(15) Uani 1 1 d . . .
H132 H 0.764964 0.579437 0.613437 0.041 Uiso 1 1 calc R . .
C133 C 0.72904(15) 0.5301(3) 0.6596(4) 0.0332(14) Uani 1 1 d . . .
H133 H 0.739558 0.492976 0.659121 0.040 Uiso 1 1 calc R . .
C134 C 0.69846(14) 0.5338(3) 0.6866(4) 0.0300(13) Uani 1 1 d . . .
H134 H 0.688408 0.498730 0.704144 0.036 Uiso 1 1 calc R . .
C135 C 0.65360(13) 0.6181(3) 0.8236(3) 0.0240(12) Uani 1 1 d . . .
C136 C 0.66574(14) 0.5778(3) 0.8853(3) 0.0271(13) Uani 1 1 d . . .
H136 H 0.669182 0.538128 0.868343 0.032 Uiso 1 1 calc R . .
C137 C 0.67294(14) 0.5930(3) 0.9692(4) 0.0305(14) Uani 1 1 d . . .
H137 H 0.680797 0.563958 1.008911 0.037 Uiso 1 1 calc R . .
C138 C 0.66868(15) 0.6511(3) 0.9957(4) 0.0341(15) Uani 1 1 d . . .
H138 H 0.673210 0.661822 1.053702 0.041 Uiso 1 1 calc R . .
C139 C 0.65770(16) 0.6930(3) 0.9363(4) 0.0395(17) Uani 1 1 d . . .
H139 H 0.655155 0.732875 0.953517 0.047 Uiso 1 1 calc R . .
C140 C 0.65040(15) 0.6771(3) 0.8518(4) 0.0315(14) Uani 1 1 d . . .
H140 H 0.643102 0.706601 0.812091 0.038 Uiso 1 1 calc R . .
B2 B 0.64657(16) 0.5954(3) 0.7257(4) 0.0241(14) Uani 1 1 d . . .
C141 C 0.57541(14) 0.0974(3) 0.6049(4) 0.0357(14) Uani 1 1 d . . .
C142 C 0.58422(15) 0.0542(3) 0.5474(4) 0.0384(15) Uani 1 1 d . . .
H142 H 0.597568 0.022817 0.567996 0.046 Uiso 1 1 calc R . .
C143 C 0.57430(16) 0.0555(3) 0.4619(5) 0.0436(16) Uani 1 1 d . . .
H143 H 0.581445 0.025727 0.425073 0.052 Uiso 1 1 calc R . .
C144 C 0.55446(17) 0.0985(3) 0.4295(5) 0.0466(18) Uani 1 1 d . . .
H144 H 0.547783 0.098975 0.370569 0.056 Uiso 1 1 calc R . .
C145 C 0.54409(18) 0.1419(4) 0.4838(5) 0.054(2) Uani 1 1 d . . .
H145 H 0.529950 0.172046 0.462877 0.065 Uiso 1 1 calc R . .
C146 C 0.55492(16) 0.1403(3) 0.5700(5) 0.0469(17) Uani 1 1 d . . .
H146 H 0.547862 0.170284 0.606649 0.056 Uiso 1 1 calc R . .
C147 C 0.62295(15) 0.0651(3) 0.7189(4) 0.0328(14) Uani 1 1 d . . .
C148 C 0.65091(17) 0.0962(3) 0.7268(4) 0.0405(16) Uani 1 1 d . . .
H148 H 0.649876 0.138205 0.726008 0.049 Uiso 1 1 calc R . .
C149 C 0.68007(16) 0.0703(3) 0.7358(4) 0.0426(16) Uani 1 1 d . . .
H149 H 0.698531 0.094191 0.742522 0.051 Uiso 1 1 calc R . .
C150 C 0.68289(17) 0.0086(3) 0.7351(4) 0.0416(16) Uani 1 1 d . . .
H150 H 0.703083 -0.009946 0.740560 0.050 Uiso 1 1 calc R . .
C151 C 0.65575(18) -0.0243(3) 0.7263(5) 0.0490(18) Uani 1 1 d . . .
H151 H 0.656865 -0.066289 0.724559 0.059 Uiso 1 1 calc R . .
C152 C 0.62597(17) 0.0045(3) 0.7196(4) 0.0417(16) Uani 1 1 d . . .
H152 H 0.607307 -0.018976 0.715551 0.050 Uiso 1 1 calc R . .
C153 C 0.58925(14) 0.1646(3) 0.7454(4) 0.0327(14) Uani 1 1 d . . .
C154 C 0.60241(16) 0.2112(3) 0.6996(4) 0.0384(15) Uani 1 1 d . . .
H154 H 0.609368 0.202943 0.644635 0.046 Uiso 1 1 calc R . .
C155 C 0.60568(16) 0.2684(3) 0.7308(5) 0.0429(17) Uani 1 1 d . . .
H155 H 0.614525 0.298367 0.697330 0.051 Uiso 1 1 calc R . .
C156 C 0.59597(18) 0.2818(3) 0.8114(5) 0.0490(19) Uani 1 1 d . . .
H156 H 0.598002 0.320908 0.833328 0.059 Uiso 1 1 calc R . .
C157 C 0.58375(17) 0.2389(4) 0.8574(5) 0.051(2) Uani 1 1 d . . .
H157 H 0.577534 0.247876 0.912873 0.062 Uiso 1 1 calc R . .
C158 C 0.57970(17) 0.1794(3) 0.8254(4) 0.0426(16) Uani 1 1 d . . .
H158 H 0.570450 0.150120 0.859285 0.051 Uiso 1 1 calc R . .
C159 C 0.56163(16) 0.0596(3) 0.7599(4) 0.0418(16) Uani 1 1 d . . .
C160 C 0.5703(2) 0.0304(4) 0.8383(5) 0.057(2) Uani 1 1 d . . .
H160 H 0.591883 0.030729 0.859025 0.068 Uiso 1 1 calc R . .
C161 C 0.5488(3) 0.0020(4) 0.8853(7) 0.078(3) Uani 1 1 d . . .
H161 H 0.555725 -0.016346 0.937645 0.094 Uiso 1 1 calc R . .
C162 C 0.5163(3) -0.0004(5) 0.8564(7) 0.077(3) Uani 1 1 d . . .
H162 H 0.501286 -0.020707 0.887773 0.092 Uiso 1 1 calc R . .
C163 C 0.5076(2) 0.0278(5) 0.7814(7) 0.083(3) Uani 1 1 d . . .
H163 H 0.485989 0.027339 0.760076 0.100 Uiso 1 1 calc R . .
C164 C 0.52951(19) 0.0567(4) 0.7367(5) 0.062(2) Uani 1 1 d . . .
H164 H 0.522118 0.076362 0.685713 0.074 Uiso 1 1 calc R . .
B3 B 0.58684(18) 0.0966(3) 0.7077(5) 0.0341(16) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O2A Ni1A O1A 90.42(17) . .
O2A Ni1A N1A 93.30(18) . .
O2A Ni1A N2A 98.82(19) . .
O2A Ni1A N3A 178.5(2) . .
O2A Ni1A N4A 101.11(19) . .
O1A Ni1A N1A 174.55(19) . .
O1A Ni1A N2A 104.07(18) . .
O1A Ni1A N3A 90.00(18) . .
O1A Ni1A N4A 95.26(18) . .
N1A Ni1A N2A 79.30(19) . .
N1A Ni1A N4A 80.13(19) . .
N3A Ni1A N1A 86.37(19) . .
N3A Ni1A N2A 79.7(2) . .
N3A Ni1A N4A 80.3(2) . .
N4A Ni1A N2A 152.0(2) . .
C37 O2A Ni1A 127.4(4) . .
C35 O1A Ni1A 126.2(4) . .
C49 N1A Ni1A 118.7(4) . .
C49 N1A C45 121.9(5) . .
C45 N1A Ni1A 118.4(4) . .
C50 N2A Ni1A 106.9(4) . .
C51 N2A Ni1A 108.2(4) . .
C51 N2A C50 114.9(5) . .
C52 N3A Ni1A 119.5(4) . .
C56 N3A Ni1A 117.9(4) . .
C56 N3A C52 121.6(6) . .
C57 N4A Ni1A 105.7(4) . .
C57 N4A C44 113.6(5) . .
C44 N4A Ni1A 109.1(4) . .
O2A C37 C36 123.9(6) . .
O2A C37 C38 115.9(6) . .
C36 C37 C38 120.2(6) . .
C35 C36 C37 125.6(6) . .
O1A C35 C36 125.5(5) . .
O1A C35 C34 114.7(6) . .
C36 C35 C34 119.7(5) . .
C29 C34 C35 118.9(6) . .
C29 C34 C33 119.0(6) . .
C33 C34 C35 122.1(6) . .
C30 C29 C34 120.5(6) . .
C29 C30 C31 119.7(6) . .
C32 C31 C30 119.0(6) . .
C33 C32 C31 121.4(6) . .
C32 C33 C34 120.4(6) . .
C43 C38 C37 120.2(6) . .
C43 C38 C39 112.3(7) . .
C39 C38 C37 125.8(7) . .
C38 C43 C42 122.8(7) . .
C41 C42 C43 121.3(8) . .
C40 C41 C42 119.8(9) . .
C41 C40 C39 118.6(9) . .
C40 C39 C38 123.5(8) . .
N1A C49 C50 115.4(5) . .
N1A C49 C48 120.4(5) . .
C48 C49 C50 124.2(5) . .
N2A C50 C49 111.0(5) . .
N2A C51 C52 112.2(5) . .
N3A C52 C51 114.8(6) . .
N3A C52 C53 121.3(6) . .
C53 C52 C51 123.9(6) . .
N3A C56 C57 113.8(6) . .
N3A C56 C55 121.4(7) . .
C55 C56 C57 124.8(7) . .
N4A C57 C56 111.7(5) . .
N4A C44 C45 112.3(5) . .
N1A C45 C44 116.1(5) . .
N1A C45 C46 120.7(5) . .
C46 C45 C44 123.1(5) . .
C45 C46 C47 118.0(5) . .
C48 C47 C46 119.7(5) . .
C47 C48 C49 119.2(5) . .
C56 C55 C54 116.5(7) . .
C53 C54 C55 122.1(7) . .
C54 C53 C52 117.1(7) . .
O2 Ni1 O1 90.21(16) . .
O2 Ni1 N3 173.89(18) . .
O2 Ni1 N4 94.74(18) . .
O2 Ni1 N1 92.35(18) . .
O2 Ni1 N2 106.80(18) . .
O1 Ni1 N3 92.30(18) . .
O1 Ni1 N4 106.90(19) . .
O1 Ni1 N1 172.82(18) . .
O1 Ni1 N2 93.20(18) . .
N3 Ni1 N4 79.20(19) . .
N3 Ni1 N2 78.63(19) . .
N1 Ni1 N3 85.82(19) . .
N1 Ni1 N4 79.6(2) . .
N1 Ni1 N2 79.64(19) . .
N2 Ni1 N4 150.5(2) . .
C22 O2 Ni1 126.0(4) . .
C20 O1 Ni1 126.0(4) . .
C6 N3 Ni1 119.8(4) . .
C2 N3 Ni1 118.0(4) . .
C2 N3 C6 121.1(5) . .
C7 N4 Ni1 111.0(4) . .
C7 N4 C8 112.9(5) . .
C8 N4 Ni1 103.4(4) . .
C9 N1 Ni1 117.4(4) . .
C13 N1 Ni1 119.3(4) . .
C13 N1 C9 121.5(5) . .
C0AA N2 Ni1 109.1(3) . .
C1 N2 Ni1 106.1(4) . .
C1 N2 C0AA 114.9(5) . .
O2 C22 C21 126.0(5) . .
O2 C22 C23 115.6(5) . .
C21 C22 C23 118.4(5) . .
C20 C21 C22 124.7(6) . .
O1 C20 C21 125.5(6) . .
O1 C20 C19 115.1(5) . .
C21 C20 C19 119.4(5) . .
C14 C19 C20 120.4(5) . .
C14 C19 C18 118.4(6) . .
C18 C19 C20 121.0(5) . .
C15 C14 C19 121.3(6) . .
C16 C15 C14 120.9(7) . .
C15 C16 C17 119.9(7) . .
C18 C17 C16 119.3(6) . .
C17 C18 C19 120.1(6) . .
C24 C23 C22 120.0(5) . .
C24 C23 C28 119.2(6) . .
C28 C23 C22 120.8(5) . .
C25 C24 C23 121.5(6) . .
C24 C25 C26 119.4(6) . .
C25 C26 C27 120.5(6) . .
C26 C27 C28 119.3(6) . .
C23 C28 C27 120.0(6) . .
N3 C6 C7 115.9(5) . .
N3 C6 C5 120.2(5) . .
C5 C6 C7 123.9(5) . .
N4 C7 C6 112.3(5) . .
N4 C8 C9 109.5(5) . .
N1 C9 C8 113.6(5) . .
N1 C9 C10 120.9(6) . .
C10 C9 C8 125.4(6) . .
N1 C13 C0AA 115.7(5) . .
N1 C13 C12 120.2(6) . .
C12 C13 C0AA 124.1(6) . .
C13 C0AA N2 112.1(5) . .
N2 C1 C2 111.0(5) . .
N3 C2 C1 113.4(5) . .
N3 C2 C3 121.2(6) . .
C3 C2 C1 125.4(6) . .
C2 C3 C4 118.2(6) . .
C5 C4 C3 119.6(6) . .
C4 C5 C6 119.6(6) . .
C13 C12 C11 119.2(6) . .
C10 C11 C12 119.5(6) . .
C11 C10 C9 118.6(6) . .
O1C Ni1C O1C 91.2(3) . 2_656
O1C Ni1C N1C 175.2(2) 2_656 .
O1C Ni1C N1C 175.2(2) . 2_656
O1C Ni1C N1C 90.6(2) . .
O1C Ni1C N1C 90.6(2) 2_656 2_656
O1C Ni1C N2C 104.2(2) 2_656 2_656
O1C Ni1C N2C 96.4(2) . 2_656
O1C Ni1C N2C 104.2(2) . .
O1C Ni1C N2C 96.4(2) 2_656 .
N1C Ni1C N1C 87.9(3) . 2_656
N1C Ni1C N2C 78.9(2) 2_656 2_656
N1C Ni1C N2C 78.9(2) . .
N1C Ni1C N2C 80.0(2) . 2_656
N1C Ni1C N2C 80.0(2) 2_656 .
N2C Ni1C N2C 150.6(3) 2_656 .
C79 O1C Ni1C 125.5(5) . .
C83 N1C Ni1C 120.7(4) . .
C85 N1C Ni1C 118.4(5) . .
C85 N1C C83 120.1(6) . .
C82 N2C Ni1C 109.5(4) . .
C81 N2C Ni1C 106.0(4) . .
C81 N2C C82 115.0(6) . .
O1C C79 C80 126.5(7) . .
O1C C79 C78 115.1(7) . .
C80 C79 C78 118.4(8) . .
C79 C80 C79 123.7(11) 2_656 .
C73 C78 C79 118.4(7) . .
C73 C78 C77 117.9(8) . .
C77 C78 C79 123.6(8) . .
C78 C73 C74 119.0(9) . .
C75 C74 C73 121.2(10) . .
C74 C75 C76 120.1(9) . .
C77 C76 C75 119.1(10) . .
C76 C77 C78 122.6(10) . .
N1C C83 C82 113.6(6) . .
N1C C83 C2BA 119.9(6) . .
C2BA C83 C82 126.6(6) . .
N2C C82 C83 112.7(6) . .
N2C C81 C85 113.2(5) . 2_656
C84 C2BA C83 121.1(7) . .
C2BA C84 C4BA 118.9(8) . .
C85 C4BA C84 119.3(8) . .
N1C C85 C81 114.1(6) . 2_656
N1C C85 C4BA 120.7(7) . .
C4BA C85 C81 125.1(7) . 2_656
O1B Ni1B O1B 91.7(3) . 2_655
O1B Ni1B N1B 91.6(2) . .
O1B Ni1B N1B 173.9(2) 2_655 .
O1B Ni1B N1B 173.9(2) . 2_655
O1B Ni1B N1B 91.6(2) 2_655 2_655
O1B Ni1B N2B 105.23(18) 2_655 .
O1B Ni1B N2B 94.72(19) . .
O1B Ni1B N2B 105.23(18) . 2_655
O1B Ni1B N2B 94.72(19) 2_655 2_655
N1B Ni1B N1B 85.6(3) . 2_655
N1B Ni1B N2B 79.43(18) 2_655 .
N1B Ni1B N2B 79.63(18) . .
N1B Ni1B N2B 79.63(18) 2_655 2_655
N1B Ni1B N2B 79.43(18) . 2_655
N2B Ni1B N2B 151.3(3) . 2_655
C64 O1B Ni1B 125.2(6) . .
C67 N1B Ni1B 118.9(4) . .
C67 N1B C71 121.3(5) . .
C71 N1B Ni1B 119.0(4) . .
C66 N2B Ni1B 107.0(4) . .
C72 N2B Ni1B 108.8(3) . .
C72 N2B C66 112.7(5) . .
O1B C64 C65 125.6(8) . .
O1B C64 C63 118.1(8) . .
C65 C64 C63 116.3(8) . .
C64 C65 C64 125.7(11) . 2_655
C58 C63 C64 122.5(5) . .
C58 C63 C62 120.0 . .
C62 C63 C64 117.5(5) . .
C59 C58 C63 120.0 . .
C60 C59 C58 120.0 . .
C59 C60 C61 120.0 . .
C62 C61 C60 120.0 . .
C61 C62 C63 120.0 . .
N1B C67 C66 115.2(6) . .
N1B C67 C68 121.2(6) . .
C68 C67 C66 123.5(6) . .
N2B C66 C67 111.7(5) . .
N2B C72 C71 112.3(5) . 2_655
C69 C68 C67 118.5(6) . .
C68 C69 C70 120.3(7) . .
C71 C70 C69 118.6(6) . .
N1B C71 C72 115.3(5) . 2_655
N1B C71 C70 120.0(6) . .
C70 C71 C72 124.7(6) . 2_655
C91 O7 C89 110.6(10) . .
O7 C89 C90 110.4(10) . .
O7 C91 C92 105.1(11) . .
C94 C93 B1 121.7(5) . .
C98 C93 C94 114.4(5) . .
C98 C93 B1 123.7(5) . .
C95 C94 C93 123.7(5) . .
C96 C95 C94 118.7(6) . .
C97 C96 C95 119.6(6) . .
C96 C97 C98 120.2(6) . .
C97 C98 C93 123.4(6) . .
C100 C99 C104 115.0(5) . .
C100 C99 B1 124.9(5) . .
C104 C99 B1 120.0(5) . .
C101 C100 C99 123.3(5) . .
C100 C101 C102 120.1(6) . .
C103 C102 C101 118.7(6) . .
C102 C103 C104 120.1(6) . .
C103 C104 C99 122.7(5) . .
C106 C105 C110 114.7(5) . .
C106 C105 B1 123.1(5) . .
C110 C105 B1 122.1(5) . .
C107 C106 C105 122.8(6) . .
C108 C107 C106 121.2(6) . .
C107 C108 C109 118.9(6) . .
C108 C109 C110 120.0(6) . .
C109 C110 C105 122.3(6) . .
C112 C111 B1 119.0(5) . .
C116 C111 C112 114.6(5) . .
C116 C111 B1 126.4(5) . .
C113 C112 C111 122.7(6) . .
C112 C113 C114 120.0(6) . .
C115 C114 C113 119.2(6) . .
C114 C115 C116 120.1(6) . .
C115 C116 C111 123.3(6) . .
C99 B1 C93 111.5(5) . .
C105 B1 C93 110.9(4) . .
C105 B1 C99 106.4(5) . .
C111 B1 C93 104.8(4) . .
C111 B1 C99 110.0(4) . .
C111 B1 C105 113.4(5) . .
C118 C117 C122 114.9(6) . .
C118 C117 B2 121.8(5) . .
C122 C117 B2 123.2(6) . .
C119 C118 C117 121.6(6) . .
C120 C119 C118 121.1(7) . .
C119 C120 C121 118.7(7) . .
C122 C121 C120 119.2(7) . .
C121 C122 C117 124.5(7) . .
C124 C123 C128 115.2(5) . .
C124 C123 B2 120.6(5) . .
C128 C123 B2 124.1(5) . .
C125 C124 C123 123.4(6) . .
C124 C125 C126 120.3(6) . .
C127 C126 C125 118.3(6) . .
C126 C127 C128 121.0(6) . .
C127 C128 C123 121.7(5) . .
C130 C129 C134 115.5(5) . .
C130 C129 B2 120.3(5) . .
C134 C129 B2 124.0(5) . .
C131 C130 C129 122.3(6) . .
C132 C131 C130 121.5(6) . .
C131 C132 C133 118.6(6) . .
C134 C133 C132 119.7(6) . .
C133 C134 C129 122.3(6) . .
C136 C135 C140 115.7(5) . .
C136 C135 B2 118.9(5) . .
C140 C135 B2 125.2(5) . .
C137 C136 C135 123.2(6) . .
C136 C137 C138 119.8(6) . .
C139 C138 C137 119.1(6) . .
C138 C139 C140 120.6(6) . .
C139 C140 C135 121.5(6) . .
C123 B2 C117 104.5(5) . .
C123 B2 C129 112.3(5) . .
C129 B2 C117 109.9(5) . .
C135 B2 C117 114.4(5) . .
C135 B2 C123 111.3(5) . .
C135 B2 C129 104.7(5) . .
C142 C141 B3 123.4(6) . .
C146 C141 C142 114.8(6) . .
C146 C141 B3 121.7(6) . .
C143 C142 C141 122.6(6) . .
C144 C143 C142 121.1(7) . .
C143 C144 C145 119.1(7) . .
C144 C145 C146 118.7(7) . .
C141 C146 C145 123.6(7) . .
C148 C147 C152 115.4(6) . .
C148 C147 B3 124.3(6) . .
C152 C147 B3 120.3(6) . .
C149 C148 C147 123.8(7) . .
C148 C149 C150 120.3(7) . .
C151 C150 C149 118.1(6) . .
C150 C151 C152 119.6(7) . .
C147 C152 C151 122.7(7) . .
C154 C153 B3 121.9(6) . .
C158 C153 C154 115.6(6) . .
C158 C153 B3 122.4(6) . .
C155 C154 C153 123.2(7) . .
C154 C155 C156 119.8(7) . .
C157 C156 C155 119.0(7) . .
C156 C157 C158 122.0(7) . .
C153 C158 C157 120.4(7) . .
C160 C159 B3 122.6(6) . .
C164 C159 C160 113.3(7) . .
C164 C159 B3 124.0(6) . .
C161 C160 C159 123.0(8) . .
C160 C161 C162 120.6(9) . .
C163 C162 C161 117.2(9) . .
C164 C163 C162 120.7(9) . .
C163 C164 C159 125.2(9) . .
C141 B3 C147 107.9(5) . .
C153 B3 C141 110.4(5) . .
C153 B3 C147 108.9(5) . .
C159 B3 C141 110.0(5) . .
C159 B3 C147 110.7(5) . .
C159 B3 C153 109.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A O2A 1.993(5) .
Ni1A O1A 2.001(4) .
Ni1A N1A 2.029(5) .
Ni1A N2A 2.195(5) .
Ni1A N3A 2.005(5) .
Ni1A N4A 2.175(5) .
O2A C37 1.282(7) .
O1A C35 1.282(7) .
N1A C49 1.320(7) .
N1A C45 1.338(7) .
N2A C50 1.483(8) .
N2A C51 1.478(9) .
N3A C52 1.343(8) .
N3A C56 1.335(8) .
N4A C57 1.457(9) .
N4A C44 1.487(8) .
C37 C36 1.411(9) .
C37 C38 1.488(10) .
C36 C35 1.396(9) .
C35 C34 1.492(8) .
C34 C29 1.397(9) .
C34 C33 1.399(8) .
C29 C30 1.391(9) .
C30 C31 1.414(10) .
C31 C32 1.379(10) .
C32 C33 1.373(9) .
C38 C43 1.367(10) .
C38 C39 1.404(11) .
C43 C42 1.372(11) .
C42 C41 1.328(11) .
C41 C40 1.311(12) .
C40 C39 1.401(12) .
C49 C50 1.520(8) .
C49 C48 1.386(8) .
C51 C52 1.511(9) .
C52 C53 1.377(10) .
C56 C57 1.521(10) .
C56 C55 1.376(10) .
C44 C45 1.507(8) .
C45 C46 1.384(8) .
C46 C47 1.399(8) .
C47 C48 1.374(8) .
C55 C54 1.412(11) .
C54 C53 1.376(11) .
Ni1 O2 2.005(4) .
Ni1 O1 2.012(4) .
Ni1 N3 2.018(5) .
Ni1 N4 2.192(5) .
Ni1 N1 2.013(5) .
Ni1 N2 2.176(5) .
O2 C22 1.267(7) .
O1 C20 1.269(7) .
N3 C6 1.350(8) .
N3 C2 1.337(8) .
N4 C7 1.477(8) .
N4 C8 1.495(8) .
N1 C9 1.343(8) .
N1 C13 1.330(7) .
N2 C0AA 1.495(8) .
N2 C1 1.437(8) .
C22 C21 1.409(8) .
C22 C23 1.510(8) .
C21 C20 1.399(8) .
C20 C19 1.500(8) .
C19 C14 1.383(8) .
C19 C18 1.417(8) .
C14 C15 1.376(9) .
C15 C16 1.358(10) .
C16 C17 1.415(10) .
C17 C18 1.387(9) .
C23 C24 1.378(9) .
C23 C28 1.395(9) .
C24 C25 1.377(9) .
C25 C26 1.381(9) .
C26 C27 1.391(9) .
C27 C28 1.396(9) .
C6 C7 1.510(9) .
C6 C5 1.385(8) .
C8 C9 1.498(9) .
C9 C10 1.383(9) .
C13 C0AA 1.491(9) .
C13 C12 1.380(9) .
C1 C2 1.511(9) .
C2 C3 1.375(9) .
C3 C4 1.415(10) .
C4 C5 1.364(9) .
C12 C11 1.398(10) .
C11 C10 1.376(10) .
Ni1C O1C 1.994(5) .
Ni1C O1C 1.995(5) 2_656
Ni1C N1C 1.996(6) .
Ni1C N1C 1.996(6) 2_656
Ni1C N2C 2.180(5) 2_656
Ni1C N2C 2.180(5) .
O1C C79 1.257(9) .
N1C C83 1.367(9) .
N1C C85 1.353(9) .
N2C C82 1.475(9) .
N2C C81 1.469(8) .
C79 C80 1.403(9) .
C79 C78 1.508(10) .
C80 C79 1.403(9) 2_656
C78 C73 1.374(11) .
C78 C77 1.383(11) .
C73 C74 1.403(12) .
C74 C75 1.345(14) .
C75 C76 1.369(15) .
C76 C77 1.357(13) .
C83 C82 1.490(9) .
C83 C2BA 1.379(10) .
C81 C85 1.487(10) 2_656
C2BA C84 1.349(11) .
C84 C4BA 1.407(11) .
C4BA C85 1.376(11) .
C85 C81 1.486(10) 2_656
Ni1B O1B 2.002(5) .
Ni1B O1B 2.002(5) 2_655
Ni1B N1B 2.016(5) .
Ni1B N1B 2.017(5) 2_655
Ni1B N2B 2.187(5) .
Ni1B N2B 2.187(5) 2_655
O1B C64 1.268(10) .
N1B C67 1.314(8) .
N1B C71 1.349(8) .
N2B C66 1.473(8) .
N2B C72 1.472(8) .
C64 C65 1.400(11) .
C64 C63 1.486(9) .
C65 C64 1.400(11) 2_655
C63 C58 1.3900 .
C63 C62 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C60 C61 1.3900 .
C61 C62 1.3900 .
C67 C66 1.519(8) .
C67 C68 1.371(9) .
C72 C71 1.501(9) 2_655
C68 C69 1.358(11) .
C69 C70 1.389(10) .
C70 C71 1.361(9) .
C71 C72 1.500(9) 2_655
O7 C89 1.458(13) .
O7 C91 1.457(14) .
C89 C90 1.505(15) .
C91 C92 1.473(18) .
C93 C94 1.405(8) .
C93 C98 1.394(8) .
C93 B1 1.658(8) .
C94 C95 1.396(8) .
C95 C96 1.392(9) .
C96 C97 1.374(9) .
C97 C98 1.386(8) .
C99 C100 1.400(8) .
C99 C104 1.402(8) .
C99 B1 1.645(8) .
C100 C101 1.376(8) .
C101 C102 1.402(9) .
C102 C103 1.373(9) .
C103 C104 1.399(8) .
C105 C106 1.405(8) .
C105 C110 1.414(8) .
C105 B1 1.640(8) .
C106 C107 1.380(9) .
C107 C108 1.367(10) .
C108 C109 1.387(10) .
C109 C110 1.402(8) .
C111 C112 1.422(8) .
C111 C116 1.396(8) .
C111 B1 1.637(8) .
C112 C113 1.387(8) .
C113 C114 1.394(9) .
C114 C115 1.376(10) .
C115 C116 1.395(8) .
C117 C118 1.404(9) .
C117 C122 1.405(9) .
C117 B2 1.655(8) .
C118 C119 1.396(9) .
C119 C120 1.384(11) .
C120 C121 1.394(11) .
C121 C122 1.369(9) .
C123 C124 1.406(8) .
C123 C128 1.421(8) .
C123 B2 1.640(9) .
C124 C125 1.385(9) .
C125 C126 1.403(9) .
C126 C127 1.386(9) .
C127 C128 1.405(9) .
C129 C130 1.397(8) .
C129 C134 1.419(9) .
C129 B2 1.643(9) .
C130 C131 1.385(9) .
C131 C132 1.371(9) .
C132 C133 1.404(9) .
C133 C134 1.392(9) .
C135 C136 1.400(8) .
C135 C140 1.416(8) .
C135 B2 1.630(8) .
C136 C137 1.377(8) .
C137 C138 1.392(9) .
C138 C139 1.388(10) .
C139 C140 1.389(9) .
C141 C142 1.398(9) .
C141 C146 1.389(9) .
C141 B3 1.655(9) .
C142 C143 1.380(9) .
C143 C144 1.362(10) .
C144 C145 1.391(11) .
C145 C146 1.401(10) .
C147 C148 1.374(10) .
C147 C152 1.376(9) .
C147 B3 1.684(9) .
C148 C149 1.365(9) .
C149 C150 1.400(10) .
C150 C151 1.367(10) .
C151 C152 1.416(10) .
C153 C154 1.413(9) .
C153 C158 1.388(9) .
C153 B3 1.647(9) .
C154 C155 1.387(9) .
C155 C156 1.392(10) .
C156 C157 1.335(11) .
C157 C158 1.443(10) .
C159 C160 1.422(10) .
C159 C164 1.384(10) .
C159 B3 1.623(10) .
C160 C161 1.370(12) .
C161 C162 1.418(15) .
C162 C163 1.370(14) .
C163 C164 1.369(12) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.449(13)
2 0.551(13)
