#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:16:36 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133381.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_7133381
loop_
_publ_author_name
'He, Yixing'
'Yu, Zhi'
'Jiang, Yanzi'
'Zhu, Jinjie'
'Yao, Selina X.'
'Liang, Wenjie'
'Diederich, François'
'Saunders, Martin'
'Xu, Hai'
_publ_section_title
;
 A H₂@C₆₀¹H NMR probe for sensitively
 detecting the supramolecular interactions between a molecular tweezer and
 C₆₀.
;
_journal_issue                   66
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8716
_journal_page_last               8719
_journal_paper_doi               10.1039/d4cc02695k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C184 H142 N18 Ni2 O12'
_chemical_formula_sum            'C184 H142 N18 Ni2 O12'
_chemical_formula_weight         2914.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-07 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.411(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.418(2)
_cell_length_b                   40.637(3)
_cell_length_c                   19.4953(12)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.96
_cell_measurement_theta_min      2.76
_cell_volume                     22096(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82430
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.905
_diffrn_reflns_theta_min         1.671
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.7625.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         20157
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.3413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8663
_reflns_number_total             20157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02695k2.cif
_cod_data_source_block           230312li_lidz095702_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133381.cif.
;
_cod_original_cell_volume        22096(2)
_cod_database_code               7133381
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C89-C88 = C89-C90 = C90-C91 = C92-C91 = C89A-C88 = C90A-C89A = C90A-C91A =
 C92A-C91A
 1.5 with sigma of 0.01
 C88-C90A
 2.5 with sigma of 0.01
 C90A-C92A
 2.5 with sigma of 0.01
 C90-C88
 2.5 with sigma of 0.01
 C89A-C91A
 2.5 with sigma of 0.01
 C89-C91
 2.5 with sigma of 0.01
 C90-C92
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C88 \\sim C89 \\sim C89A \\sim C90A \\sim C91A \\sim C92A \\sim C91 \\sim C92
\\sim C90: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C28 \\sim C29 \\sim C24 \\sim C27 \\sim C25 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C13 \\sim C15 \\sim C14 \\sim C18 \\sim C16 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H88C)=Sof(H88D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=
 Sof(H90D)=Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92D)=Sof(H92E)=
 Sof(H92F)=1-FVAR(1)
 Sof(H88A)=Sof(H88B)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(H92C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C65(H65), C80(H80)
5.b Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C87(H87A,H87B), C82(H82A,H82B), C88(H88A,H88B), C88(H88C,
 H88D), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C91(H91A,H91B),
 C90(H90A,H90B), C89(H89A,H89B), C89A(H89C,H89D), C90A(H90C,H90D), C91A(H91C,
 H91D)
5.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C37(H37), C40(H40), C2(H2), C36(H36), C46(H46), C41(H41), C68(H68),
 C71(H71), C32(H32), C60(H60), C31(H31), C44(H44), C43(H43), C3(H3), C10(H10),
 C9(H9), C28(H28), C29(H29), C50(H50), C6(H6), C21(H21), C20(H20), C4(H4),
 C27(H27), C5(H5), C78(H78), C75(H75), C15(H15), C14(H14), C18(H18), C77(H77),
 C16(H16), C25(H25), C76(H76), C26(H26), C17(H17)
5.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C92(H92A,H92B,H92C), C86(H86A,H86B,
 H86C), C92A(H92D,H92E,H92F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64104(2) 0.79310(2) 0.46852(4) 0.0715(3) Uani 1 1 d . . . . .
O5 O 0.62483(16) 0.33251(9) 0.1753(2) 0.0965(12) Uani 1 1 d . . . . .
O6 O 0.45735(15) 0.33321(9) 0.4584(2) 0.0896(11) Uani 1 1 d . . . . .
N1 N 0.68719(14) 0.76006(10) 0.5267(2) 0.0689(10) Uani 1 1 d . . . . .
O3 O 0.67151(15) 0.32645(10) 0.4455(2) 0.0961(11) Uani 1 1 d . . . . .
O4 O 0.62514(16) 0.32587(10) 0.5291(2) 0.0959(11) Uani 1 1 d . . . . .
N4 N 0.59059(14) 0.76149(11) 0.4409(2) 0.0711(10) Uani 1 1 d . . . . .
N2 N 0.69133(15) 0.82448(11) 0.4950(2) 0.0755(11) Uani 1 1 d . . . . .
N3 N 0.59503(16) 0.82599(11) 0.4121(2) 0.0804(11) Uani 1 1 d . . . . .
N7 N 0.6198(2) 0.38260(13) 0.5306(3) 0.0968(14) Uani 1 1 d . . . . .
N6 N 0.6683(2) 0.38333(14) 0.4384(3) 0.1018(15) Uani 1 1 d . . . . .
O2 O 0.6004(2) 0.45462(11) 0.5535(3) 0.1309(17) Uani 1 1 d . . . . .
C35 C 0.68142(18) 0.72677(13) 0.5227(3) 0.0690(12) Uani 1 1 d . . . . .
C38 C 0.73539(18) 0.76469(14) 0.5822(3) 0.0740(13) Uani 1 1 d . . . . .
C33 C 0.59436(18) 0.72784(14) 0.4463(3) 0.0733(14) Uani 1 1 d . . . . .
N9 N 0.3805(2) 0.38766(14) 0.3095(3) 0.1026(16) Uani 1 1 d . . . . .
C8 C 0.73731(19) 0.82236(13) 0.5522(3) 0.0738(13) Uani 1 1 d . . . . .
N8 N 0.4657(2) 0.38875(14) 0.4513(3) 0.1053(16) Uani 1 1 d . . . . .
C39 C 0.63631(17) 0.67343(13) 0.4813(3) 0.0717(13) Uani 1 1 d . . . . .
C63 C 0.5241(2) 0.27608(12) 0.3983(3) 0.0807(15) Uani 1 1 d . . . . .
H63 H 0.518419 0.257366 0.365983 0.097 Uiso 1 1 calc R U . . .
C34 C 0.63778(19) 0.71017(13) 0.4822(3) 0.0732(13) Uani 1 1 d . . . . .
C59 C 0.5779(3) 0.31441(14) 0.4853(3) 0.0855(16) Uani 1 1 d . . . . .
C45 C 0.6367(2) 0.56747(14) 0.4806(3) 0.0844(15) Uani 1 1 d . . . . .
C37 C 0.75720(19) 0.73389(13) 0.6122(3) 0.0765(14) Uani 1 1 d . . . . .
H37 H 0.788503 0.730592 0.653366 0.092 Uiso 1 1 calc R U . . .
C61 C 0.4956(3) 0.31765(13) 0.4508(3) 0.0848(16) Uani 1 1 d . . . . .
C57 C 0.6578(2) 0.35609(16) 0.4628(3) 0.0879(16) Uani 1 1 d . . . . .
C40 C 0.65623(19) 0.65534(14) 0.5500(3) 0.0759(14) Uani 1 1 d . . . . .
H40 H 0.669812 0.666607 0.598056 0.091 Uiso 1 1 calc R U . . .
C2 C 0.84598(18) 0.78085(13) 0.6748(3) 0.0748(13) Uani 1 1 d . . . . .
H2 H 0.843073 0.765699 0.635746 0.090 Uiso 1 1 calc R U . . .
C1 C 0.8058(2) 0.79861(13) 0.6667(3) 0.0795(14) Uani 1 1 d . . . . .
C7 C 0.75759(18) 0.79557(14) 0.5992(3) 0.0757(14) Uani 1 1 d . . . . .
C36 C 0.72560(19) 0.71011(13) 0.5719(3) 0.0757(13) Uani 1 1 d . . . . .
H36 H 0.731289 0.687062 0.575291 0.091 Uiso 1 1 calc R U . . .
C64 C 0.5695(2) 0.28699(14) 0.4366(3) 0.0822(15) Uani 1 1 d . . . . .
C30 C 0.54261(19) 0.76742(15) 0.4117(3) 0.0772(14) Uani 1 1 d . . . . .
C73 C 0.3998(3) 0.36274(15) 0.3506(4) 0.0884(17) Uani 1 1 d . . . . .
C46 C 0.6733(2) 0.55045(15) 0.5387(4) 0.0987(18) Uani 1 1 d . . . . .
H46 H 0.698174 0.562310 0.579396 0.118 Uiso 1 1 calc R U . . .
C42 C 0.63605(18) 0.60417(14) 0.4798(3) 0.0797(14) Uani 1 1 d . . . . .
C70 C 0.5918(2) 0.28897(13) 0.2209(3) 0.0808(15) Uani 1 1 d . . . . .
C72 C 0.4423(3) 0.36262(16) 0.4211(4) 0.0896(16) Uani 1 1 d . . . . .
C41 C 0.6565(2) 0.62215(15) 0.5491(3) 0.0834(15) Uani 1 1 d . . . . .
H41 H 0.670958 0.610591 0.596787 0.100 Uiso 1 1 calc R U . . .
C65 C 0.6116(2) 0.27116(13) 0.4297(3) 0.0886(16) Uani 1 1 d . . . . .
H65 H 0.641574 0.277598 0.476639 0.106 Uiso 1 1 calc R U . . .
C58 C 0.6346(2) 0.35652(16) 0.5079(3) 0.0898(16) Uani 1 1 d . . . . .
C62 C 0.4849(2) 0.29002(13) 0.4021(3) 0.0840(16) Uani 1 1 d . . . . .
C69 C 0.6207(2) 0.31695(13) 0.2361(3) 0.0841(15) Uani 1 1 d . . . . .
N5 N 0.6380(2) 0.46429(13) 0.4783(3) 0.1044(16) Uani 1 1 d . . . . .
O1 O 0.6775(2) 0.45608(12) 0.4043(3) 0.144(2) Uani 1 1 d . . . . .
C68 C 0.6469(2) 0.32987(14) 0.3100(3) 0.0861(15) Uani 1 1 d . . . . .
H68 H 0.666385 0.348827 0.318534 0.103 Uiso 1 1 calc R U . . .
C71 C 0.5906(2) 0.27522(13) 0.2840(3) 0.0860(16) Uani 1 1 d . . . . .
H71 H 0.571427 0.256110 0.275436 0.103 Uiso 1 1 calc R U . . .
C32 C 0.5481(2) 0.71332(16) 0.4197(3) 0.0870(16) Uani 1 1 d . . . . .
H32 H 0.541200 0.690442 0.416677 0.104 Uiso 1 1 calc R U . . .
C60 C 0.5412(3) 0.32927(14) 0.4913(3) 0.0880(16) Uani 1 1 d . . . . .
H60 H 0.547233 0.347923 0.523835 0.106 Uiso 1 1 calc R U . . .
C54 C 0.6538(2) 0.41043(15) 0.4601(3) 0.0945(17) Uani 1 1 d . . . . .
C11 C 0.6896(2) 0.85449(13) 0.4590(3) 0.0807(14) Uani 1 1 d . . . . .
C55 C 0.6310(2) 0.40985(16) 0.5053(3) 0.0948(17) Uani 1 1 d . . . . .
C31 C 0.5167(2) 0.73734(16) 0.4000(3) 0.0915(17) Uani 1 1 d . . . . .
H31 H 0.483076 0.735123 0.381577 0.110 Uiso 1 1 calc R U . . .
C44 C 0.6151(2) 0.65579(15) 0.4123(3) 0.0863(15) Uani 1 1 d . . . . .
H44 H 0.600273 0.667443 0.364771 0.104 Uiso 1 1 calc R U . . .
C67 C 0.6438(2) 0.31445(15) 0.3700(3) 0.0890(16) Uani 1 1 d . . . . .
C66 C 0.6144(2) 0.28633(14) 0.3578(3) 0.0851(15) Uani 1 1 d . . . . .
C43 C 0.6152(2) 0.62206(14) 0.4113(3) 0.0853(15) Uani 1 1 d . . . . .
H43 H 0.600776 0.610763 0.363241 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5454(2) 0.82564(16) 0.3875(3) 0.0899(16) Uani 1 1 d . . . . .
C3 C 0.8899(2) 0.78517(15) 0.7391(3) 0.0944(17) Uani 1 1 d . . . . .
H3 H 0.916647 0.772419 0.744505 0.113 Uiso 1 1 calc R U . . .
C10 C 0.7354(2) 0.87004(14) 0.4923(4) 0.0883(16) Uani 1 1 d . . . . .
H10 H 0.743777 0.889832 0.475547 0.106 Uiso 1 1 calc R U . . .
C80 C 0.4347(2) 0.27551(13) 0.3609(3) 0.0837(15) Uani 1 1 d . . . . .
H80 H 0.417053 0.283838 0.388999 0.100 Uiso 1 1 calc R U . . .
C9 C 0.7636(2) 0.85159(14) 0.5507(4) 0.0900(16) Uani 1 1 d . . . . .
H9 H 0.795856 0.856497 0.586325 0.108 Uiso 1 1 calc R U . . .
C28 C 0.3872(2) 0.80589(17) 0.2513(4) 0.1036(17) Uani 1 1 d . U . . .
H28 H 0.367183 0.808310 0.197315 0.124 Uiso 1 1 calc R U . . .
C23 C 0.5208(2) 0.79779(16) 0.3892(3) 0.0884(16) Uani 1 1 d . . . . .
C29 C 0.4368(2) 0.80355(15) 0.2801(4) 0.0936(16) Uani 1 1 d . U . . .
H29 H 0.450087 0.804083 0.245172 0.112 Uiso 1 1 calc R U . . .
C50 C 0.6011(2) 0.54930(17) 0.4221(4) 0.1056(19) Uani 1 1 d . . . . .
H50 H 0.575816 0.560812 0.381196 0.127 Uiso 1 1 calc R U . . .
C81 C 0.4354(2) 0.23838(14) 0.3676(4) 0.0990(18) Uani 1 1 d . . . . .
H81A H 0.447565 0.229149 0.332976 0.119 Uiso 1 1 calc R U . . .
H81B H 0.458448 0.232303 0.421144 0.119 Uiso 1 1 calc R U . . .
C6 C 0.8127(2) 0.82138(16) 0.7240(3) 0.1032(19) Uani 1 1 d . . . . .
H6 H 0.786586 0.834433 0.720049 0.124 Uiso 1 1 calc R U . . .
C48 C 0.6373(3) 0.49939(15) 0.4784(4) 0.1019(19) Uani 1 1 d . . . . .
C47 C 0.6748(3) 0.51611(17) 0.5392(4) 0.107(2) Uani 1 1 d . . . . .
C49 C 0.6005(3) 0.51578(16) 0.4202(4) 0.113(2) Uani 1 1 d . . . . .
C87 C 0.6099(2) 0.23413(14) 0.4269(4) 0.0971(18) Uani 1 1 d . . . . .
H87A H 0.581705 0.227197 0.378704 0.117 Uiso 1 1 calc R U . . .
H87B H 0.605272 0.225967 0.470846 0.117 Uiso 1 1 calc R U . . .
C21 C 0.5248(2) 0.85655(17) 0.3533(4) 0.111(2) Uani 1 1 d . . . . .
H21 H 0.492164 0.862701 0.334962 0.133 Uiso 1 1 calc R U . . .
C24 C 0.4665(2) 0.80054(17) 0.3572(4) 0.1020(17) Uani 1 1 d . U . . .
C56 C 0.6199(3) 0.44441(16) 0.5167(4) 0.1035(19) Uani 1 1 d . . . . .
C19 C 0.6035(2) 0.85692(15) 0.3895(3) 0.0916(16) Uani 1 1 d . . . . .
C20 C 0.5597(2) 0.87559(17) 0.3514(4) 0.110(2) Uani 1 1 d . . . . .
H20 H 0.555992 0.896918 0.329383 0.132 Uiso 1 1 calc R U . . .
C12 C 0.6473(2) 0.86942(14) 0.4059(3) 0.0870(15) Uani 1 1 d . . . . .
C13 C 0.6510(3) 0.90207(17) 0.3716(5) 0.115(2) Uani 1 1 d . U . . .
C79 C 0.4057(3) 0.41697(16) 0.3417(4) 0.106(2) Uani 1 1 d . . . . .
C4 C 0.8954(3) 0.80737(18) 0.7946(4) 0.111(2) Uani 1 1 d . . . . .
H4 H 0.925754 0.810252 0.838379 0.133 Uiso 1 1 calc R U . . .
C74 C 0.4473(3) 0.41729(17) 0.4112(4) 0.113(2) Uani 1 1 d . . . . .
C27 C 0.3681(3) 0.8047(2) 0.2992(5) 0.139(2) Uani 1 1 d . U . . .
H27 H 0.334356 0.806994 0.279480 0.167 Uiso 1 1 calc R U . . .
C5 C 0.8577(3) 0.82516(19) 0.7869(4) 0.120(2) Uani 1 1 d . . . . .
H5 H 0.861721 0.840814 0.825679 0.144 Uiso 1 1 calc R U . . .
C82 C 0.3900(3) 0.22299(17) 0.3491(4) 0.123(2) Uani 1 1 d . . . . .
H82A H 0.368639 0.224922 0.292928 0.148 Uiso 1 1 calc R U . . .
H82B H 0.374577 0.234719 0.376412 0.148 Uiso 1 1 calc R U . . .
C53 C 0.6598(3) 0.44545(17) 0.4433(4) 0.110(2) Uani 1 1 d . . . . .
C88 C 0.6549(3) 0.21784(16) 0.4300(4) 0.118(2) Uani 1 1 d D U . . .
H88A H 0.651316 0.193697 0.431932 0.142 Uiso 0.604(5) 1 calc R U P A 1
H88B H 0.655983 0.222914 0.381203 0.142 Uiso 0.604(5) 1 calc R U P A 1
H88C H 0.658082 0.224769 0.383934 0.142 Uiso 0.396(5) 1 calc R U P A 2
H88D H 0.683290 0.226176 0.476117 0.142 Uiso 0.396(5) 1 calc R U P A 2
C83 C 0.3958(4) 0.18600(19) 0.3725(6) 0.169(4) Uani 1 1 d . . . . .
H83A H 0.413082 0.174811 0.347564 0.203 Uiso 1 1 calc R U . . .
H83B H 0.416067 0.184415 0.429094 0.203 Uiso 1 1 calc R U . . .
C78 C 0.3859(4) 0.44712(19) 0.3001(5) 0.146(3) Uani 1 1 d . . . . .
H78 H 0.357722 0.447288 0.251756 0.175 Uiso 1 1 calc R U . . .
C75 C 0.4700(3) 0.44678(17) 0.4430(5) 0.135(3) Uani 1 1 d . . . . .
H75 H 0.498478 0.447041 0.490809 0.162 Uiso 1 1 calc R U . . .
C51 C 0.5610(3) 0.49661(18) 0.3539(5) 0.161(4) Uani 1 1 d . . . . .
H51A H 0.542050 0.484262 0.373381 0.241 Uiso 1 1 calc R U . . .
H51B H 0.575586 0.481275 0.331944 0.241 Uiso 1 1 calc R U . . .
H51C H 0.540158 0.512007 0.313785 0.241 Uiso 1 1 calc R U . . .
C84 C 0.3499(4) 0.16796(19) 0.3514(5) 0.157(4) Uani 1 1 d . . . . .
H84A H 0.330083 0.167940 0.294590 0.188 Uiso 1 1 calc R U . . .
H84B H 0.331565 0.179256 0.374457 0.188 Uiso 1 1 calc R U . . .
C15 C 0.6628(4) 0.9608(2) 0.3828(7) 0.181(4) Uani 1 1 d . U . . .
H15 H 0.668340 0.980392 0.412079 0.218 Uiso 1 1 calc R U . . .
C52 C 0.7149(3) 0.49756(18) 0.6027(5) 0.159(4) Uani 1 1 d . . . . .
H52A H 0.742083 0.512428 0.630500 0.239 Uiso 1 1 calc R U . . .
H52B H 0.725027 0.479395 0.580403 0.239 Uiso 1 1 calc R U . . .
H52C H 0.703919 0.488751 0.638541 0.239 Uiso 1 1 calc R U . . .
C14 C 0.6610(3) 0.9304(2) 0.4142(6) 0.155(3) Uani 1 1 d . U . . .
H14 H 0.666924 0.929290 0.466548 0.186 Uiso 1 1 calc R U . . .
C18 C 0.6413(3) 0.9039(2) 0.2965(5) 0.151(3) Uani 1 1 d . U . . .
H18 H 0.633188 0.884481 0.265974 0.182 Uiso 1 1 calc R U . . .
C77 C 0.4096(5) 0.4753(2) 0.3338(6) 0.174(4) Uani 1 1 d . . . . .
H77 H 0.397464 0.495471 0.307599 0.209 Uiso 1 1 calc R U . . .
C16 C 0.6567(4) 0.9616(3) 0.3119(7) 0.189(4) Uani 1 1 d . U . . .
H16 H 0.661991 0.981846 0.292768 0.227 Uiso 1 1 calc R U . . .
C25 C 0.4456(3) 0.7985(2) 0.4034(5) 0.158(3) Uani 1 1 d . U . . .
H25 H 0.465424 0.795748 0.457304 0.190 Uiso 1 1 calc R U . . .
C76 C 0.4503(4) 0.4761(2) 0.4038(7) 0.173(4) Uani 1 1 d . . . . .
H76 H 0.465052 0.496580 0.425335 0.207 Uiso 1 1 calc R U . . .
C85 C 0.3607(5) 0.13178(19) 0.3816(7) 0.189(5) Uani 1 1 d . . . . .
H85A H 0.379091 0.120638 0.358617 0.227 Uiso 1 1 calc R U . . .
H85B H 0.380631 0.131947 0.438419 0.227 Uiso 1 1 calc R U . . .
C26 C 0.3962(3) 0.8003(3) 0.3764(5) 0.168(3) Uani 1 1 d . U . . .
H26 H 0.382575 0.798546 0.410719 0.201 Uiso 1 1 calc R U . . .
C91 C 0.7515(4) 0.2364(4) 0.6386(5) 0.157(4) Uani 0.604(5) 1 d D U P A 1
H91A H 0.778647 0.227802 0.631290 0.188 Uiso 0.604(5) 1 calc R U P A 1
H91B H 0.751425 0.260639 0.633461 0.188 Uiso 0.604(5) 1 calc R U P A 1
C17 C 0.6430(4) 0.9347(3) 0.2628(6) 0.180(3) Uani 1 1 d . U . . .
H17 H 0.635151 0.936589 0.209788 0.216 Uiso 1 1 calc R U . . .
C92 C 0.7603(4) 0.2285(5) 0.7174(6) 0.179(6) Uani 0.604(5) 1 d D U P A 1
H92A H 0.747015 0.206683 0.717909 0.268 Uiso 0.604(5) 1 calc R U P A 1
H92B H 0.744736 0.244985 0.735025 0.268 Uiso 0.604(5) 1 calc R U P A 1
H92C H 0.794838 0.228433 0.751934 0.268 Uiso 0.604(5) 1 calc R U P A 1
C86 C 0.3156(5) 0.1130(2) 0.3617(8) 0.209(5) Uani 1 1 d . . . . .
H86A H 0.293164 0.116330 0.307034 0.314 Uiso 1 1 calc R U . . .
H86B H 0.301039 0.120829 0.393645 0.314 Uiso 1 1 calc R U . . .
H86C H 0.323083 0.089521 0.371464 0.314 Uiso 1 1 calc R U . . .
C90 C 0.7059(4) 0.2232(3) 0.5750(5) 0.137(4) Uani 0.604(5) 1 d D U P A 1
H90A H 0.678487 0.234574 0.576642 0.165 Uiso 0.604(5) 1 calc R U P A 1
H90B H 0.703403 0.199533 0.584234 0.165 Uiso 0.604(5) 1 calc R U P A 1
C89 C 0.7022(4) 0.2274(3) 0.4959(5) 0.130(3) Uani 0.604(5) 1 d D U P A 1
H89A H 0.727659 0.214170 0.492930 0.156 Uiso 0.604(5) 1 calc R U P A 1
H89B H 0.708425 0.250814 0.489368 0.156 Uiso 0.604(5) 1 calc R U P A 1
C89A C 0.6554(5) 0.1809(2) 0.4331(10) 0.123(4) Uani 0.396(5) 1 d D U P A 2
H89C H 0.627139 0.172373 0.387140 0.147 Uiso 0.396(5) 1 calc R U P A 2
H89D H 0.652692 0.173781 0.479504 0.147 Uiso 0.396(5) 1 calc R U P A 2
C90A C 0.7002(6) 0.1663(4) 0.4357(8) 0.133(5) Uani 0.396(5) 1 d D U P A 2
H90C H 0.727914 0.180300 0.468471 0.159 Uiso 0.396(5) 1 calc R U P A 2
H90D H 0.705583 0.144257 0.459979 0.159 Uiso 0.396(5) 1 calc R U P A 2
C91A C 0.6978(5) 0.1630(5) 0.3581(8) 0.142(5) Uani 0.396(5) 1 d D U P A 2
H91C H 0.687618 0.184424 0.331050 0.171 Uiso 0.396(5) 1 calc R U P A 2
H91D H 0.672865 0.146649 0.328023 0.171 Uiso 0.396(5) 1 calc R U P A 2
C92A C 0.7435(6) 0.1530(6) 0.3583(9) 0.156(7) Uani 0.396(5) 1 d D U P A 2
H92D H 0.736503 0.143138 0.308344 0.234 Uiso 0.396(5) 1 calc R U P A 2
H92E H 0.760159 0.136922 0.399550 0.234 Uiso 0.396(5) 1 calc R U P A 2
H92F H 0.763984 0.172390 0.367138 0.234 Uiso 0.396(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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
N4 Ni1 N1 89.96(18) . . ?
N2 Ni1 N1 90.07(18) . . ?
N2 Ni1 N4 179.41(17) . . ?
N3 Ni1 N1 179.13(18) . . ?
N3 Ni1 N4 89.92(19) . . ?
N3 Ni1 N2 90.06(19) . . ?
C69 O5 C73 116.4(4) . 2_655 ?
C72 O6 C61 115.7(4) . . ?
C35 N1 Ni1 128.1(3) . . ?
C35 N1 C38 104.1(4) . . ?
C38 N1 Ni1 127.8(4) . . ?
C57 O3 C67 116.6(4) . . ?
C58 O4 C59 115.3(4) . . ?
C33 N4 Ni1 128.0(3) . . ?
C30 N4 Ni1 127.7(4) . . ?
C30 N4 C33 104.3(4) . . ?
C8 N2 Ni1 127.9(4) . . ?
C8 N2 C11 104.3(4) . . ?
C11 N2 Ni1 127.8(3) . . ?
C22 N3 Ni1 128.2(4) . . ?
C19 N3 Ni1 127.5(4) . . ?
C19 N3 C22 104.2(5) . . ?
C58 N7 C55 110.9(5) . . ?
C57 N6 C54 113.8(5) . . ?
N1 C35 C34 125.5(5) . . ?
N1 C35 C36 111.5(4) . . ?
C34 C35 C36 122.8(5) . . ?
N1 C38 C37 110.1(5) . . ?
C7 C38 N1 122.9(5) . . ?
C7 C38 C37 126.9(5) . . ?
N4 C33 C34 125.1(5) . . ?
N4 C33 C32 110.3(5) . . ?
C34 C33 C32 124.1(5) . . ?
C73 N9 C79 112.8(6) . . ?
N2 C8 C7 125.9(5) . . ?
N2 C8 C9 109.3(5) . . ?
C7 C8 C9 124.5(5) . . ?
C72 N8 C74 116.2(6) . . ?
C40 C39 C34 121.1(4) . . ?
C40 C39 C44 117.3(5) . . ?
C44 C39 C34 121.6(5) . . ?
C64 C63 H63 117.4 . . ?
C64 C63 C62 125.1(5) . . ?
C62 C63 H63 117.4 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 C39 120.3(5) . . ?
C33 C34 C39 119.1(5) . . ?
O4 C59 C64 119.3(5) . . ?
C60 C59 O4 120.2(6) . . ?
C60 C59 C64 120.5(6) . . ?
C46 C45 C42 121.0(5) . . ?
C46 C45 C50 117.5(6) . . ?
C50 C45 C42 121.5(5) . . ?
C38 C37 H37 126.1 . . ?
C36 C37 C38 107.8(5) . . ?
C36 C37 H37 126.1 . . ?
C62 C61 O6 118.2(6) . . ?
C60 C61 O6 119.9(5) . . ?
C60 C61 C62 121.9(6) . . ?
O3 C57 C58 119.1(5) . . ?
N6 C57 O3 119.7(6) . . ?
N6 C57 C58 121.2(6) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.1(5) . . ?
C41 C40 H40 119.4 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C2 C1 C7 123.7(4) . . ?
C6 C1 C2 117.1(5) . . ?
C6 C1 C7 119.2(5) . . ?
C38 C7 C1 118.5(5) . . ?
C8 C7 C38 121.7(5) . . ?
C8 C7 C1 119.7(5) . . ?
C35 C36 H36 127.0 . . ?
C37 C36 C35 106.0(5) . . ?
C37 C36 H36 127.0 . . ?
C63 C64 C59 117.3(6) . . ?
C63 C64 C65 123.4(6) . . ?
C59 C64 C65 119.4(6) . . ?
N4 C30 C31 110.8(5) . . ?
N4 C30 C23 125.5(5) . . ?
C23 C30 C31 123.5(5) . . ?
N9 C73 O5 116.4(6) . 2_655 ?
N9 C73 C72 125.9(6) . . ?
C72 C73 O5 117.6(6) . 2_655 ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(6) . . ?
C47 C46 H46 119.2 . . ?
C41 C42 C45 120.8(5) . . ?
C43 C42 C45 122.0(5) . . ?
C43 C42 C41 117.1(5) . . ?
C69 C70 C80 120.1(5) . 2_655 ?
C71 C70 C69 115.2(5) . . ?
C71 C70 C80 124.7(5) . 2_655 ?
O6 C72 C73 117.6(6) . . ?
N8 C72 O6 120.0(6) . . ?
N8 C72 C73 122.4(6) . . ?
C40 C41 C42 122.0(5) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C64 C65 H65 107.3 . . ?
C64 C65 C66 108.6(4) . . ?
C66 C65 H65 107.3 . . ?
C87 C65 C64 114.0(5) . . ?
C87 C65 H65 107.3 . . ?
C87 C65 C66 112.0(5) . . ?
N7 C58 O4 118.0(5) . . ?
N7 C58 C57 126.7(6) . . ?
C57 C58 O4 115.3(6) . . ?
C63 C62 C61 114.8(6) . . ?
C63 C62 C80 122.9(5) . . ?
C61 C62 C80 122.2(5) . . ?
O5 C69 C70 119.5(5) . . ?
C68 C69 O5 117.7(5) . . ?
C68 C69 C70 122.8(5) . . ?
C56 N5 C48 124.8(6) . . ?
C56 N5 C53 111.0(6) . . ?
C53 N5 C48 124.1(6) . . ?
C69 C68 H68 120.9 . . ?
C67 C68 C69 118.1(5) . . ?
C67 C68 H68 120.9 . . ?
C70 C71 H71 117.0 . . ?
C66 C71 C70 126.1(6) . . ?
C66 C71 H71 117.0 . . ?
C33 C32 H32 126.2 . . ?
C31 C32 C33 107.5(6) . . ?
C31 C32 H32 126.2 . . ?
C59 C60 C61 120.4(6) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
N6 C54 C55 123.2(6) . . ?
N6 C54 C53 128.4(6) . . ?
C55 C54 C53 108.3(6) . . ?
N2 C11 C10 111.2(5) . . ?
C12 C11 N2 123.8(5) . . ?
C12 C11 C10 124.3(5) . . ?
N7 C55 C54 124.1(6) . . ?
N7 C55 C56 128.0(6) . . ?
C54 C55 C56 107.9(6) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 C30 107.1(5) . . ?
C32 C31 H31 126.5 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.7(5) . . ?
C43 C44 H44 119.2 . . ?
O3 C67 C66 119.8(5) . . ?
C68 C67 O3 118.7(6) . . ?
C68 C67 C66 121.4(5) . . ?
C71 C66 C65 125.9(5) . . ?
C71 C66 C67 116.4(5) . . ?
C67 C66 C65 117.8(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
N3 C22 C21 110.1(5) . . ?
C23 C22 N3 123.1(6) . . ?
C23 C22 C21 126.5(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C11 C10 H10 126.9 . . ?
C9 C10 C11 106.2(5) . . ?
C9 C10 H10 126.9 . . ?
C70 C80 C62 110.3(4) 2_655 . ?
C70 C80 H80 106.3 2_655 . ?
C62 C80 H80 106.3 . . ?
C81 C80 C70 115.4(5) . 2_655 ?
C81 C80 C62 111.7(5) . . ?
C81 C80 H80 106.3 . . ?
C8 C9 H9 125.6 . . ?
C10 C9 C8 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(6) . . ?
C30 C23 C24 119.4(6) . . ?
C22 C23 C30 122.8(5) . . ?
C22 C23 C24 117.5(6) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 C28 121.5(6) . . ?
C24 C29 H29 119.2 . . ?
C45 C50 H50 118.3 . . ?
C49 C50 C45 123.4(6) . . ?
C49 C50 H50 118.3 . . ?
C80 C81 H81A 108.3 . . ?
C80 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C82 C81 C80 115.9(6) . . ?
C82 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.2(6) . . ?
C5 C6 H6 119.9 . . ?
C47 C48 N5 118.5(6) . . ?
C49 C48 N5 119.6(6) . . ?
C49 C48 C47 121.8(6) . . ?
C46 C47 C48 117.7(6) . . ?
C46 C47 C52 121.4(6) . . ?
C48 C47 C52 120.9(6) . . ?
C50 C49 C48 118.0(6) . . ?
C50 C49 C51 121.8(7) . . ?
C48 C49 C51 120.1(6) . . ?
C65 C87 H87A 108.7 . . ?
C65 C87 H87B 108.7 . . ?
C65 C87 C88 114.4(5) . . ?
H87A C87 H87B 107.6 . . ?
C88 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
C22 C21 H21 125.8 . . ?
C20 C21 C22 108.4(6) . . ?
C20 C21 H21 125.8 . . ?
C29 C24 C23 121.9(6) . . ?
C25 C24 C23 121.4(6) . . ?
C25 C24 C29 116.6(6) . . ?
O2 C56 N5 124.3(6) . . ?
O2 C56 C55 128.9(7) . . ?
N5 C56 C55 106.7(6) . . ?
N3 C19 C20 111.0(6) . . ?
C12 C19 N3 125.6(5) . . ?
C12 C19 C20 123.2(6) . . ?
C21 C20 C19 106.2(6) . . ?
C21 C20 H20 126.9 . . ?
C19 C20 H20 126.9 . . ?
C11 C12 C13 118.0(6) . . ?
C19 C12 C11 121.9(6) . . ?
C19 C12 C13 119.9(6) . . ?
C14 C13 C12 120.8(7) . . ?
C18 C13 C12 120.0(7) . . ?
C18 C13 C14 119.0(8) . . ?
N9 C79 C78 117.3(8) . . ?
C74 C79 N9 121.9(6) . . ?
C74 C79 C78 120.8(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
N8 C74 C79 120.7(6) . . ?
N8 C74 C75 118.9(8) . . ?
C79 C74 C75 120.4(7) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 H5 119.1 . . ?
C81 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
C81 C82 C83 112.1(7) . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
N5 C53 C54 106.0(6) . . ?
O1 C53 N5 125.6(7) . . ?
O1 C53 C54 128.3(7) . . ?
C87 C88 H88A 108.1 . . ?
C87 C88 H88B 108.1 . . ?
C87 C88 H88C 108.5 . . ?
C87 C88 H88D 108.5 . . ?
H88A C88 H88B 107.3 . . ?
H88C C88 H88D 107.5 . . ?
C89 C88 C87 116.8(7) . . ?
C89 C88 H88A 108.1 . . ?
C89 C88 H88B 108.1 . . ?
C89A C88 C87 115.2(7) . . ?
C89A C88 H88C 108.5 . . ?
C89A C88 H88D 108.5 . . ?
C82 C83 H83A 108.5 . . ?
C82 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?
C84 C83 C82 115.0(9) . . ?
C84 C83 H83A 108.5 . . ?
C84 C83 H83B 108.5 . . ?
C79 C78 H78 121.8 . . ?
C77 C78 C79 116.3(8) . . ?
C77 C78 H78 121.8 . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C76 119.1(8) . . ?
C76 C75 H75 120.4 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 110.0(9) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C16 C15 C14 118.3(11) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C14 C15 121.5(10) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.2 . . ?
C13 C18 H18 119.7 . . ?
C13 C18 C17 120.6(9) . . ?
C17 C18 H18 119.7 . . ?
C78 C77 H77 118.1 . . ?
C78 C77 C76 123.7(8) . . ?
C76 C77 H77 118.1 . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 123.9(11) . . ?
C17 C16 H16 118.0 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.2(7) . . ?
C26 C25 H25 118.4 . . ?
C75 C76 H76 120.2 . . ?
C77 C76 C75 119.7(8) . . ?
C77 C76 H76 120.1 . . ?
C84 C85 H85A 109.3 . . ?
C84 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C86 C85 C84 111.6(10) . . ?
C86 C85 H85A 109.3 . . ?
C86 C85 H85B 109.3 . . ?
C27 C26 C25 118.0(8) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
H91A C91 H91B 107.4 . . ?
C92 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
C92 C91 C90 115.8(9) . . ?
C90 C91 H91A 108.3 . . ?
C90 C91 H91B 108.3 . . ?
C18 C17 H17 121.9 . . ?
C16 C17 C18 116.2(10) . . ?
C16 C17 H17 121.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C91 C90 C89 113.7(8) . . ?
H90A C90 H90B 107.7 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
C88 C89 H89A 108.4 . . ?
C88 C89 H89B 108.4 . . ?
C90 C89 C88 115.4(8) . . ?
C90 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
H89A C89 H89B 107.5 . . ?
C88 C89A H89C 109.0 . . ?
C88 C89A H89D 109.0 . . ?
C88 C89A C90A 112.9(9) . . ?
H89C C89A H89D 107.8 . . ?
C90A C89A H89C 109.0 . . ?
C90A C89A H89D 109.0 . . ?
C89A C90A H90C 108.9 . . ?
C89A C90A H90D 108.9 . . ?
H90C C90A H90D 107.8 . . ?
C91A C90A C89A 113.2(9) . . ?
C91A C90A H90C 108.9 . . ?
C91A C90A H90D 108.9 . . ?
C90A C91A H91C 108.5 . . ?
C90A C91A H91D 108.5 . . ?
C90A C91A C92A 115.2(9) . . ?
H91C C91A H91D 107.5 . . ?
C92A C91A H91C 108.5 . . ?
C92A C91A H91D 108.5 . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92E 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 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 N1 1.918(4) . ?
Ni1 N4 1.915(4) . ?
Ni1 N2 1.907(4) . ?
Ni1 N3 1.903(4) . ?
O5 C73 1.416(7) 2_655 ?
O5 C69 1.400(6) . ?
O6 C61 1.425(7) . ?
O6 C72 1.366(7) . ?
N1 C35 1.363(6) . ?
N1 C38 1.411(6) . ?
O3 C57 1.372(7) . ?
O3 C67 1.407(7) . ?
O4 C59 1.407(7) . ?
O4 C58 1.387(7) . ?
N4 C33 1.373(6) . ?
N4 C30 1.365(6) . ?
N2 C8 1.362(6) . ?
N2 C11 1.396(6) . ?
N3 C22 1.406(7) . ?
N3 C19 1.398(7) . ?
N7 C58 1.311(7) . ?
N7 C55 1.323(7) . ?
N6 C57 1.305(7) . ?
N6 C54 1.334(7) . ?
O2 C56 1.212(8) . ?
C35 C34 1.400(7) . ?
C35 C36 1.442(7) . ?
C38 C37 1.417(7) . ?
C38 C7 1.399(7) . ?
C33 C34 1.410(7) . ?
C33 C32 1.428(7) . ?
N9 C73 1.261(7) . ?
N9 C79 1.408(8) . ?
C8 C7 1.376(7) . ?
C8 C9 1.454(7) . ?
N8 C72 1.271(8) . ?
N8 C74 1.369(8) . ?
C39 C34 1.494(7) . ?
C39 C40 1.397(7) . ?
C39 C44 1.394(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.344(8) . ?
C63 C62 1.389(8) . ?
C59 C64 1.408(8) . ?
C59 C60 1.354(8) . ?
C45 C46 1.373(8) . ?
C45 C42 1.492(8) . ?
C45 C50 1.386(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.349(7) . ?
C61 C62 1.408(7) . ?
C61 C60 1.362(8) . ?
C57 C58 1.379(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.349(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.400(7) . ?
C2 C3 1.384(7) . ?
C1 C7 1.485(7) . ?
C1 C6 1.387(7) . ?
C36 H36 0.9500 . ?
C64 C65 1.531(8) . ?
C30 C31 1.428(7) . ?
C30 C23 1.381(8) . ?
C73 C72 1.407(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(8) . ?
C42 C41 1.404(7) . ?
C42 C43 1.392(7) . ?
C70 C69 1.400(7) . ?
C70 C71 1.366(7) . ?
C70 C80 1.521(8) 2_655 ?
C41 H41 0.9500 . ?
C65 H65 1.0000 . ?
C65 C66 1.571(7) . ?
C65 C87 1.506(7) . ?
C62 C80 1.522(8) . ?
C69 C68 1.391(8) . ?
N5 C48 1.427(8) . ?
N5 C56 1.387(8) . ?
N5 C53 1.397(9) . ?
O1 C53 1.210(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.371(7) . ?
C71 H71 0.9500 . ?
C71 C66 1.357(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.313(8) . ?
C60 H60 0.9500 . ?
C54 C55 1.367(9) . ?
C54 C53 1.492(9) . ?
C11 C10 1.424(8) . ?
C11 C12 1.393(8) . ?
C55 C56 1.487(9) . ?
C31 H31 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.371(7) . ?
C67 C66 1.418(8) . ?
C43 H43 0.9500 . ?
C22 C23 1.378(8) . ?
C22 C21 1.430(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.310(8) . ?
C80 H80 1.0000 . ?
C80 C81 1.514(7) . ?
C9 H9 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.394(8) . ?
C28 C27 1.324(9) . ?
C23 C24 1.529(8) . ?
C29 H29 0.9500 . ?
C29 C24 1.361(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.362(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.444(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(9) . ?
C48 C47 1.404(9) . ?
C48 C49 1.363(9) . ?
C47 C52 1.500(9) . ?
C49 C51 1.530(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.536(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.357(9) . ?
C24 C25 1.341(9) . ?
C19 C20 1.444(8) . ?
C19 C12 1.360(8) . ?
C20 H20 0.9500 . ?
C12 C13 1.514(9) . ?
C13 C14 1.370(10) . ?
C13 C18 1.352(10) . ?
C79 C74 1.384(10) . ?
C79 C78 1.443(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.337(9) . ?
C74 C75 1.386(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.362(10) . ?
C5 H5 0.9500 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.557(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 C89 1.501(8) . ?
C88 C89A 1.501(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.498(12) . ?
C78 H78 0.9500 . ?
C78 C77 1.358(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.397(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.562(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(11) . ?
C15 C16 1.305(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C14 H14 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.425(11) . ?
C77 H77 0.9500 . ?
C77 C76 1.375(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(10) . ?
C76 H76 0.9500 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.493(13) . ?
C26 H26 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.467(8) . ?
C91 C90 1.497(8) . ?
C17 H17 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.500(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.507(9) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C91A 1.485(9) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.491(9) . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C35 C34 -9.5(7) . . . . ?
Ni1 N1 C35 C36 175.9(3) . . . . ?
Ni1 N1 C38 C37 179.6(3) . . . . ?
Ni1 N1 C38 C7 -4.4(7) . . . . ?
Ni1 N4 C33 C34 7.7(7) . . . . ?
Ni1 N4 C33 C32 -180.0(3) . . . . ?
Ni1 N4 C30 C31 -178.9(3) . . . . ?
Ni1 N4 C30 C23 6.8(7) . . . . ?
Ni1 N2 C8 C7 5.1(7) . . . . ?
Ni1 N2 C8 C9 178.9(3) . . . . ?
Ni1 N2 C11 C10 -176.1(4) . . . . ?
Ni1 N2 C11 C12 13.1(8) . . . . ?
Ni1 N3 C22 C23 -12.3(8) . . . . ?
Ni1 N3 C22 C21 174.5(4) . . . . ?
Ni1 N3 C19 C20 -176.7(4) . . . . ?
Ni1 N3 C19 C12 -1.7(8) . . . . ?
O5 C73 C72 O6 1.6(7) 2_655 . . . ?
O5 C73 C72 N8 -176.2(5) 2_655 . . . ?
O5 C69 C68 C67 -178.9(5) . . . . ?
O6 C61 C62 C63 -179.5(4) . . . . ?
O6 C61 C62 C80 -2.9(7) . . . . ?
O6 C61 C60 C59 179.1(4) . . . . ?
N1 C35 C34 C33 -5.5(7) . . . . ?
N1 C35 C34 C39 179.0(4) . . . . ?
N1 C35 C36 C37 6.4(5) . . . . ?
N1 C38 C37 C36 5.8(6) . . . . ?
N1 C38 C7 C8 -13.6(7) . . . . ?
N1 C38 C7 C1 170.6(4) . . . . ?
O3 C57 C58 O4 -2.8(8) . . . . ?
O3 C57 C58 N7 178.9(6) . . . . ?
O3 C67 C66 C65 4.1(8) . . . . ?
O3 C67 C66 C71 -176.7(5) . . . . ?
O4 C59 C64 C63 177.4(4) . . . . ?
O4 C59 C64 C65 -2.6(7) . . . . ?
O4 C59 C60 C61 -178.0(4) . . . . ?
N4 C33 C34 C35 6.4(7) . . . . ?
N4 C33 C34 C39 -178.0(4) . . . . ?
N4 C33 C32 C31 -1.4(6) . . . . ?
N4 C30 C31 C32 -1.8(6) . . . . ?
N4 C30 C23 C22 6.1(9) . . . . ?
N4 C30 C23 C24 179.8(5) . . . . ?
N2 C8 C7 C38 13.6(8) . . . . ?
N2 C8 C7 C1 -170.7(5) . . . . ?
N2 C8 C9 C10 -3.2(6) . . . . ?
N2 C11 C10 C9 -4.5(7) . . . . ?
N2 C11 C12 C19 5.4(9) . . . . ?
N2 C11 C12 C13 179.8(5) . . . . ?
N3 C22 C23 C30 -3.3(9) . . . . ?
N3 C22 C23 C24 -177.1(5) . . . . ?
N3 C22 C21 C20 3.7(8) . . . . ?
N3 C19 C20 C21 2.2(8) . . . . ?
N3 C19 C12 C11 -11.2(9) . . . . ?
N3 C19 C12 C13 174.5(6) . . . . ?
N7 C55 C56 O2 3.2(12) . . . . ?
N7 C55 C56 N5 -178.8(6) . . . . ?
N6 C57 C58 O4 179.3(5) . . . . ?
N6 C57 C58 N7 1.1(10) . . . . ?
N6 C54 C55 N7 -1.8(11) . . . . ?
N6 C54 C55 C56 -179.5(6) . . . . ?
N6 C54 C53 N5 179.5(6) . . . . ?
N6 C54 C53 O1 3.0(12) . . . . ?
C35 N1 C38 C37 -1.7(5) . . . . ?
C35 N1 C38 C7 174.3(4) . . . . ?
C38 N1 C35 C34 171.8(4) . . . . ?
C38 N1 C35 C36 -2.8(5) . . . . ?
C38 C37 C36 C35 -7.1(5) . . . . ?
C33 N4 C30 C31 0.9(5) . . . . ?
C33 N4 C30 C23 -173.5(5) . . . . ?
C33 C32 C31 C30 1.9(6) . . . . ?
N9 C73 C72 O6 178.7(5) . . . . ?
N9 C73 C72 N8 0.8(10) . . . . ?
N9 C79 C74 N8 0.2(11) . . . . ?
N9 C79 C74 C75 -177.0(6) . . . . ?
N9 C79 C78 C77 177.3(8) . . . . ?
C8 N2 C11 C10 2.5(6) . . . . ?
C8 N2 C11 C12 -168.3(5) . . . . ?
N8 C74 C75 C76 -177.5(8) . . . . ?
C39 C40 C41 C42 -1.4(8) . . . . ?
C39 C44 C43 C42 0.8(9) . . . . ?
C63 C64 C65 C66 85.5(6) . . . . ?
C63 C64 C65 C87 -40.1(7) . . . . ?
C63 C62 C80 C70 -87.9(6) . . . 2_655 ?
C63 C62 C80 C81 41.8(7) . . . . ?
C34 C35 C36 C37 -168.3(4) . . . . ?
C34 C33 C32 C31 171.0(5) . . . . ?
C34 C39 C40 C41 -177.5(5) . . . . ?
C34 C39 C44 C43 177.7(5) . . . . ?
C59 O4 C58 N7 78.1(7) . . . . ?
C59 O4 C58 C57 -100.3(6) . . . . ?
C59 C64 C65 C66 -94.5(6) . . . . ?
C59 C64 C65 C87 139.9(5) . . . . ?
C45 C46 C47 C48 -0.5(10) . . . . ?
C45 C46 C47 C52 179.9(7) . . . . ?
C45 C42 C41 C40 -179.7(5) . . . . ?
C45 C42 C43 C44 -180.0(5) . . . . ?
C45 C50 C49 C48 -1.1(11) . . . . ?
C45 C50 C49 C51 -178.9(7) . . . . ?
C37 C38 C7 C8 161.7(5) . . . . ?
C37 C38 C7 C1 -14.1(7) . . . . ?
C61 O6 C72 N8 -80.2(7) . . . . ?
C61 O6 C72 C73 102.0(6) . . . . ?
C61 C62 C80 C70 95.8(5) . . . 2_655 ?
C61 C62 C80 C81 -134.5(5) . . . . ?
C57 O3 C67 C68 71.2(7) . . . . ?
C57 O3 C67 C66 -110.6(6) . . . . ?
C57 N6 C54 C55 1.5(9) . . . . ?
C57 N6 C54 C53 179.6(6) . . . . ?
C40 C39 C34 C35 53.5(6) . . . . ?
C40 C39 C34 C33 -122.0(5) . . . . ?
C40 C39 C44 C43 -2.2(8) . . . . ?
C2 C1 C7 C38 59.1(7) . . . . ?
C2 C1 C7 C8 -116.8(6) . . . . ?
C2 C1 C6 C5 -1.8(9) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C1 C6 C5 C4 0.2(11) . . . . ?
C7 C38 C37 C36 -170.0(5) . . . . ?
C7 C8 C9 C10 170.8(5) . . . . ?
C7 C1 C6 C5 -178.7(6) . . . . ?
C36 C35 C34 C33 168.4(4) . . . . ?
C36 C35 C34 C39 -7.0(7) . . . . ?
C64 C63 C62 C61 0.0(8) . . . . ?
C64 C63 C62 C80 -176.5(5) . . . . ?
C64 C59 C60 C61 0.8(8) . . . . ?
C64 C65 C66 C71 -87.8(7) . . . . ?
C64 C65 C66 C67 91.3(6) . . . . ?
C64 C65 C87 C88 -172.8(5) . . . . ?
C30 N4 C33 C34 -172.1(4) . . . . ?
C30 N4 C33 C32 0.3(5) . . . . ?
C30 C23 C24 C29 -102.4(7) . . . . ?
C30 C23 C24 C25 74.4(10) . . . . ?
C73 O5 C69 C70 106.0(6) 2_655 . . . ?
C73 O5 C69 C68 -75.5(7) 2_655 . . . ?
C73 N9 C79 C74 0.3(9) . . . . ?
C73 N9 C79 C78 -178.5(6) . . . . ?
C46 C45 C42 C41 -30.7(8) . . . . ?
C46 C45 C42 C43 149.7(6) . . . . ?
C46 C45 C50 C49 0.9(10) . . . . ?
C42 C45 C46 C47 -178.7(6) . . . . ?
C42 C45 C50 C49 179.5(6) . . . . ?
C70 C69 C68 C67 -0.4(9) . . . . ?
C70 C71 C66 C65 177.8(5) . . . . ?
C70 C71 C66 C67 -1.4(9) . . . . ?
C70 C80 C81 C82 -69.0(7) 2_655 . . . ?
C72 O6 C61 C62 -105.9(6) . . . . ?
C72 O6 C61 C60 75.3(7) . . . . ?
C72 N8 C74 C79 -0.2(10) . . . . ?
C72 N8 C74 C75 177.0(7) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C65 C87 C88 C89 53.6(8) . . . . ?
C65 C87 C88 C89A 175.7(8) . . . . ?
C58 O4 C59 C64 112.4(6) . . . . ?
C58 O4 C59 C60 -68.8(6) . . . . ?
C58 N7 C55 C54 1.4(9) . . . . ?
C58 N7 C55 C56 178.6(6) . . . . ?
C62 C63 C64 C59 1.0(8) . . . . ?
C62 C63 C64 C65 -179.0(5) . . . . ?
C62 C61 C60 C59 0.3(8) . . . . ?
C62 C80 C81 C82 164.0(5) . . . . ?
C69 C70 C71 C66 0.4(9) . . . . ?
C69 C68 C67 O3 177.5(5) . . . . ?
C69 C68 C67 C66 -0.7(9) . . . . ?
N5 C48 C47 C46 -179.5(6) . . . . ?
N5 C48 C47 C52 0.1(11) . . . . ?
N5 C48 C49 C50 -179.8(6) . . . . ?
N5 C48 C49 C51 -1.9(11) . . . . ?
C68 C67 C66 C65 -177.7(5) . . . . ?
C68 C67 C66 C71 1.5(8) . . . . ?
C71 C70 C69 O5 179.0(5) . . . . ?
C71 C70 C69 C68 0.5(8) . . . . ?
C32 C33 C34 C35 -164.8(5) . . . . ?
C32 C33 C34 C39 10.7(7) . . . . ?
C60 C59 C64 C63 -1.4(7) . . . . ?
C60 C59 C64 C65 178.6(5) . . . . ?
C60 C61 C62 C63 -0.7(7) . . . . ?
C60 C61 C62 C80 175.9(5) . . . . ?
C54 N6 C57 O3 -178.9(5) . . . . ?
C54 N6 C57 C58 -1.1(9) . . . . ?
C54 C55 C56 O2 -179.3(8) . . . . ?
C54 C55 C56 N5 -1.2(7) . . . . ?
C11 N2 C8 C7 -173.6(5) . . . . ?
C11 N2 C8 C9 0.3(5) . . . . ?
C11 C10 C9 C8 4.5(6) . . . . ?
C11 C12 C13 C14 -74.8(9) . . . . ?
C11 C12 C13 C18 109.7(8) . . . . ?
C55 N7 C58 O4 -179.3(5) . . . . ?
C55 N7 C58 C57 -1.1(9) . . . . ?
C55 C54 C53 N5 -2.2(7) . . . . ?
C55 C54 C53 O1 -178.6(8) . . . . ?
C31 C30 C23 C22 -167.6(5) . . . . ?
C31 C30 C23 C24 6.1(8) . . . . ?
C44 C39 C34 C35 -126.4(5) . . . . ?
C44 C39 C34 C33 58.0(6) . . . . ?
C44 C39 C40 C41 2.5(7) . . . . ?
C67 O3 C57 N6 -77.4(7) . . . . ?
C67 O3 C57 C58 104.7(6) . . . . ?
C66 C65 C87 C88 63.3(7) . . . . ?
C43 C42 C41 C40 -0.1(8) . . . . ?
C22 N3 C19 C20 0.1(6) . . . . ?
C22 N3 C19 C12 175.1(6) . . . . ?
C22 C23 C24 C29 71.6(9) . . . . ?
C22 C23 C24 C25 -111.5(9) . . . . ?
C22 C21 C20 C19 -3.5(8) . . . . ?
C3 C2 C1 C7 179.4(5) . . . . ?
C3 C2 C1 C6 2.7(8) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C10 C11 C12 C19 -164.2(6) . . . . ?
C10 C11 C12 C13 10.2(9) . . . . ?
C80 C70 C69 O5 0.4(8) 2_655 . . . ?
C80 C70 C69 C68 -178.0(5) 2_655 . . . ?
C80 C70 C71 C66 178.9(6) 2_655 . . . ?
C80 C81 C82 C83 -169.1(5) . . . . ?
C9 C8 C7 C38 -159.3(5) . . . . ?
C9 C8 C7 C1 16.4(8) . . . . ?
C28 C29 C24 C23 179.7(6) . . . . ?
C28 C29 C24 C25 2.7(11) . . . . ?
C28 C27 C26 C25 2.7(16) . . . . ?
C23 C30 C31 C32 172.7(5) . . . . ?
C23 C22 C21 C20 -169.2(6) . . . . ?
C23 C24 C25 C26 -178.8(9) . . . . ?
C29 C28 C27 C26 -1.9(14) . . . . ?
C29 C24 C25 C26 -1.9(14) . . . . ?
C50 C45 C46 C47 -0.1(9) . . . . ?
C50 C45 C42 C41 150.8(6) . . . . ?
C50 C45 C42 C43 -28.8(8) . . . . ?
C81 C82 C83 C84 -177.0(6) . . . . ?
C6 C1 C7 C38 -124.2(6) . . . . ?
C6 C1 C7 C8 59.9(7) . . . . ?
C48 N5 C56 O2 1.8(11) . . . . ?
C48 N5 C56 C55 -176.3(6) . . . . ?
C48 N5 C53 O1 -5.9(11) . . . . ?
C48 N5 C53 C54 177.6(5) . . . . ?
C47 C48 C49 C50 0.4(11) . . . . ?
C47 C48 C49 C51 178.3(8) . . . . ?
C49 C48 C47 C46 0.3(11) . . . . ?
C49 C48 C47 C52 180.0(8) . . . . ?
C87 C65 C66 C71 39.0(8) . . . . ?
C87 C65 C66 C67 -141.9(6) . . . . ?
C87 C88 C89 C90 54.5(12) . . . . ?
C87 C88 C89A C90A 179.7(9) . . . . ?
C21 C22 C23 C30 168.7(6) . . . . ?
C21 C22 C23 C24 -5.1(9) . . . . ?
C24 C25 C26 C27 -0.8(16) . . . . ?
C56 N5 C48 C47 85.7(9) . . . . ?
C56 N5 C48 C49 -94.1(8) . . . . ?
C56 N5 C53 O1 178.0(7) . . . . ?
C56 N5 C53 C54 1.4(7) . . . . ?
C19 N3 C22 C23 170.9(6) . . . . ?
C19 N3 C22 C21 -2.2(6) . . . . ?
C19 C12 C13 C14 99.8(9) . . . . ?
C19 C12 C13 C18 -75.8(10) . . . . ?
C20 C19 C12 C11 163.3(6) . . . . ?
C20 C19 C12 C13 -11.0(10) . . . . ?
C12 C11 C10 C9 166.2(6) . . . . ?
C12 C19 C20 C21 -173.0(6) . . . . ?
C12 C13 C14 C15 -177.6(8) . . . . ?
C12 C13 C18 C17 177.8(8) . . . . ?
C13 C18 C17 C16 2.2(16) . . . . ?
C79 N9 C73 O5 176.3(5) . . . 2_655 ?
C79 N9 C73 C72 -0.8(8) . . . . ?
C79 C74 C75 C76 -0.3(12) . . . . ?
C79 C78 C77 C76 -0.3(16) . . . . ?
C74 N8 C72 O6 -178.0(5) . . . . ?
C74 N8 C72 C73 -0.3(9) . . . . ?
C74 C79 C78 C77 -1.4(12) . . . . ?
C74 C75 C76 C77 -1.4(16) . . . . ?
C27 C28 C29 C24 -0.9(11) . . . . ?
C82 C83 C84 C85 -177.1(7) . . . . ?
C53 N5 C48 C47 -89.9(8) . . . . ?
C53 N5 C48 C49 90.3(9) . . . . ?
C53 N5 C56 O2 178.0(7) . . . . ?
C53 N5 C56 C55 -0.2(7) . . . . ?
C53 C54 C55 N7 179.7(6) . . . . ?
C53 C54 C55 C56 2.1(7) . . . . ?
C88 C89A C90A C91A -83.2(18) . . . . ?
C83 C84 C85 C86 179.9(8) . . . . ?
C78 C79 C74 N8 178.9(6) . . . . ?
C78 C79 C74 C75 1.7(11) . . . . ?
C78 C77 C76 C75 1.7(19) . . . . ?
C15 C16 C17 C18 -7.6(19) . . . . ?
C14 C13 C18 C17 2.2(14) . . . . ?
C14 C15 C16 C17 8(2) . . . . ?
C18 C13 C14 C15 -2.0(14) . . . . ?
C16 C15 C14 C13 -2.9(17) . . . . ?
C91 C90 C89 C88 -173.9(10) . . . . ?
C92 C91 C90 C89 -171.0(13) . . . . ?
C89A C90A C91A C92A 172.0(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.735 0.000 -0.724 4353.1 906.8 ?
2 0.000 0.112 0.750 163.7 21.9 ?
3 0.506 0.500 -0.893 4353.1 906.8 ?
4 0.000 0.888 0.250 163.7 21.9 ?
5 0.158 0.234 0.147 16.6 0.0 ?
6 0.158 0.766 0.647 16.6 0.0 ?
7 0.342 0.266 0.853 16.6 0.0 ?
8 0.342 0.734 0.353 16.6 0.0 ?
9 0.500 0.388 0.250 163.7 21.9 ?
10 0.500 0.612 0.750 163.7 21.9 ?
11 0.658 0.266 0.647 16.6 0.0 ?
12 0.658 0.734 0.147 16.6 0.0 ?
13 0.842 0.234 0.353 16.6 0.0 ?
14 0.842 0.766 0.853 16.6 0.0 ?
