#------------------------------------------------------------------------------
#$Date: 2019-03-27 01:30:51 +0200 (Wed, 27 Mar 2019) $
#$Revision: 214354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550795.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_1550795
loop_
_publ_author_name
'Pan, Changwang'
'Shen, Wangqiang'
'Yang, Le'
'Bao, Lipiao'
'Wei, Zhan'
'Jin, Peng'
'Fang, Hongyun'
'Xie, Yun-Peng'
'Akasaka, Takeshi'
'Lu, Xing'
_publ_section_title
;
 Crystallographic Characterization of Y2C2n (2n = 82, 88-94): Direct Y-Y
 Bonding and Cage-Dependent Cluster Evolution
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00941H
_journal_year                    2019
_chemical_formula_sum            'C128.52 H54.22 N4 Ni S0.59 Y2'
_chemical_formula_weight         1909.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-18 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3744(9)
_cell_length_b                   15.1207(6)
_cell_length_c                   19.8806(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.077
_cell_measurement_theta_min      2.950
_cell_volume                     7606.2(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD ADSC q315'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47512
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'SSRF, Beamline B17U'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             3875
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.4818
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     5260
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1247P)²+87.7785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6476
_reflns_number_total             7564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           Y2CsC82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1550795
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.938
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C83 C 0.4139(3) 0.6473(5) 0.6541(3) 0.0471(16) Uani 1 1 d . . . A 4
H83A H 0.430268 0.599737 0.629380 0.071 Uiso 1 1 calc R U . A 4
H83B H 0.441597 0.682481 0.678543 0.071 Uiso 1 1 calc R U . A 4
H83C H 0.393102 0.685244 0.622264 0.071 Uiso 1 1 calc R U . A 4
N3 N 0.5764(2) 0.500000 0.9906(3) 0.0214(12) Uani 1 2 d S T P A 4
N2 N 0.52059(15) 0.6296(3) 0.9165(2) 0.0223(9) Uani 1 1 d . . . A 4
N1 N 0.4656(2) 0.500000 0.8422(3) 0.0254(13) Uani 1 2 d S T P A 4
Ni1 Ni 0.51950(3) 0.500000 0.91801(4) 0.0181(3) Uani 1 2 d S T P A 4
C84 C 0.3779(2) 0.6072(5) 0.7043(3) 0.0404(14) Uani 1 1 d . . . A 4
H84A H 0.362150 0.655557 0.729748 0.049 Uiso 1 1 calc R U . A 4
H84B H 0.348688 0.575141 0.679061 0.049 Uiso 1 1 calc R U . A 4
C85 C 0.4064(2) 0.5448(4) 0.7533(3) 0.0321(12) Uani 1 1 d . . . A 4
C86 C 0.44269(19) 0.5722(4) 0.8086(2) 0.0264(11) Uani 1 1 d . . . A 4
C87 C 0.4536(2) 0.6581(4) 0.8251(3) 0.0282(11) Uani 1 1 d . . . A 4
H87 H 0.433878 0.702363 0.800497 0.034 Uiso 1 1 calc R U . A 4
C88 C 0.4908(2) 0.6860(3) 0.8743(3) 0.0260(11) Uani 1 1 d . . . A 4
C89 C 0.5043(2) 0.7773(4) 0.8877(3) 0.0290(11) Uani 1 1 d . . . A 4
C90 C 0.4804(2) 0.8543(4) 0.8484(4) 0.0426(15) Uani 1 1 d . . . A 4
H90A H 0.486939 0.909016 0.875067 0.051 Uiso 1 1 calc R U . A 4
H90B H 0.441697 0.845691 0.841774 0.051 Uiso 1 1 calc R U . A 4
C91 C 0.5026(3) 0.8657(5) 0.7800(4) 0.0554(19) Uani 1 1 d . . . A 4
H91A H 0.495048 0.812607 0.752659 0.083 Uiso 1 1 calc R U . A 4
H91B H 0.540898 0.874627 0.786198 0.083 Uiso 1 1 calc R U . A 4
H91C H 0.486112 0.917156 0.757041 0.083 Uiso 1 1 calc R U . A 4
C92 C 0.5427(2) 0.7771(4) 0.9389(3) 0.0297(11) Uani 1 1 d . . . A 4
C93 C 0.5722(2) 0.8538(4) 0.9717(3) 0.0383(13) Uani 1 1 d . . . A 4
H93A H 0.575946 0.844216 1.021080 0.046 Uiso 1 1 calc R U . A 4
H93B H 0.551245 0.908410 0.963026 0.046 Uiso 1 1 calc R U . A 4
C94 C 0.6273(3) 0.8668(4) 0.9460(4) 0.0476(16) Uani 1 1 d . . . A 4
H94A H 0.623847 0.878646 0.897417 0.071 Uiso 1 1 calc R U . A 4
H94B H 0.648403 0.813115 0.954715 0.071 Uiso 1 1 calc R U . A 4
H94C H 0.644918 0.916896 0.969538 0.071 Uiso 1 1 calc R U . A 4
C95 C 0.55244(19) 0.6859(3) 0.9561(2) 0.0242(10) Uani 1 1 d . . . A 4
C96 C 0.59032(19) 0.6587(3) 1.0055(2) 0.0241(10) Uani 1 1 d . . . A 4
H96 H 0.609666 0.703025 1.030636 0.029 Uiso 1 1 calc R U . A 4
C97 C 0.60175(19) 0.5718(3) 1.0206(2) 0.0229(10) Uani 1 1 d . . . A 4
C98 C 0.64378(19) 0.5445(4) 1.0691(2) 0.0247(10) Uani 1 1 d . . . A 4
C99 C 0.6818(2) 0.6068(4) 1.1061(3) 0.0310(12) Uani 1 1 d . . . A 4
H99A H 0.697798 0.577275 1.147114 0.037 Uiso 1 1 calc R U . A 4
H99B H 0.662304 0.659418 1.120450 0.037 Uiso 1 1 calc R U . A 4
C100 C 0.7260(2) 0.6367(5) 1.0620(3) 0.0473(17) Uani 1 1 d . . . A 4
H10A H 0.745332 0.584750 1.047608 0.071 Uiso 1 1 calc R U . A 4
H10B H 0.750363 0.676103 1.088230 0.071 Uiso 1 1 calc R U . A 4
H10C H 0.710412 0.668131 1.022292 0.071 Uiso 1 1 calc R U . A 4
Y2 Y 0.7024(4) 0.3829(7) 0.6357(5) 0.057(2) Uani 0.0734 1 d . . P B 3
Y3 Y 0.74783(14) 0.3983(2) 0.68860(15) 0.0343(7) Uani 0.1834 1 d . . P B 3
Y5 Y 0.68193(12) 0.4042(2) 0.74417(15) 0.0430(7) Uani 0.241 1 d . . P B 3
Y6 Y 0.7046(4) 0.500000 0.7839(4) 0.072(3) Uani 0.1104 2 d S T P B 3
Y7 Y 0.6269(4) 0.500000 0.6732(5) 0.063(3) Uani 0.1072 2 d S T P B 3
Y8 Y 0.6610(3) 0.4046(5) 0.7096(4) 0.0777(19) Uani 0.1456 1 d . . P B 3
Y9 Y 0.7580(5) 0.5209(16) 0.6291(8) 0.196(12) Uani 0.1413 1 d . . P B 3
Y10 Y 0.7692(5) 0.4341(13) 0.6904(13) 0.171(10) Uani 0.1064 1 d . . P B 3
C2 C 0.5765(5) 0.500000 0.5263(6) 0.088(4) Uani 1 2 d DS TU P . .
C9 C 0.6636(6) 0.500000 0.4802(6) 0.098(4) Uani 1 2 d DS TU P . .
C18 C 0.8674(5) 0.500000 0.6846(8) 0.107(4) Uani 1 2 d DS TU P . .
C19 C 0.8468(5) 0.500000 0.8078(8) 0.104(4) Uani 1 2 d DS TU P . .
C28 C 0.5431(5) 0.500000 0.6989(7) 0.083(3) Uani 1 2 d DS TU P . .
C77 C 0.6820(6) 0.500000 0.8907(5) 0.074(3) Uani 1 2 d DS TU P . .
C1 C 0.6160(6) 0.4553(9) 0.4948(7) 0.086(4) Uani 0.5 1 d D U P B -1
C3 C 0.5490(6) 0.4610(9) 0.5781(7) 0.077(4) Uani 0.5 1 d D U P B -1
C4 C 0.5598(9) 0.3728(12) 0.5971(8) 0.077(4) Uani 0.5 1 d D U P B -1
C5 C 0.5989(6) 0.3261(11) 0.5629(6) 0.072(4) Uani 0.5 1 d D U P B -1
C6 C 0.6277(7) 0.3658(11) 0.5137(9) 0.080(5) Uani 0.5 1 d D U P B -1
C7 C 0.6836(7) 0.3492(11) 0.5127(8) 0.079(4) Uani 0.5 1 d D U P B -1
C8 C 0.7040(12) 0.3294(19) 0.8539(15) 0.083(5) Uani 0.5 1 d . U P B -1
C10 C 0.7136(9) 0.2953(18) 0.5617(10) 0.088(5) Uani 0.5 1 d D U P B -1
C11 C 0.6832(6) 0.2519(12) 0.6116(8) 0.073(4) Uani 0.5 1 d D U P B -1
C12 C 0.6275(7) 0.2699(15) 0.6107(7) 0.073(4) Uani 0.5 1 d D U P B -1
C13 C 0.5399(6) 0.5246(10) 0.6291(7) 0.081(4) Uani 0.5 1 d D U P B -1
C14 C 0.5849(7) 0.5909(8) 0.5442(8) 0.091(4) Uani 0.5 1 d D U P B -1
C15 C 0.6731(7) 0.5901(11) 0.4988(9) 0.099(5) Uani 0.5 1 d D U P B -1
C16 C 0.7015(7) 0.4290(10) 0.4817(9) 0.101(5) Uani 0.5 1 d D U P B -1
C17 C 0.8175(7) 0.5346(12) 0.5534(9) 0.097(5) Uani 0.5 1 d D U P B -1
C20 C 0.8638(6) 0.4601(11) 0.7511(8) 0.091(4) Uani 0.5 1 d D U P B -1
C21 C 0.8449(10) 0.3694(13) 0.7446(8) 0.098(5) Uani 0.5 1 d D U P B -1
C22 C 0.7467(8) 0.6718(16) 0.5520(9) 0.095(5) Uani 0.5 1 d D U P B -1
C23 C 0.7876(7) 0.3858(11) 0.5417(7) 0.086(4) Uani 0.5 1 d D U P B -1
C24 C 0.8291(8) 0.4437(12) 0.5726(11) 0.103(5) Uani 0.5 1 d D U P B -1
C25 C 0.7296(7) 0.7598(13) 0.6473(9) 0.085(4) Uani 0.5 1 d D U P B -1
C26 C 0.6515(9) 0.7068(13) 0.5759(9) 0.092(5) Uani 0.5 1 d D U P B -1
C30 C 0.7546(8) 0.4436(13) 0.4972(11) 0.097(5) Uani 0.5 1 d D U P B -1
C29 C 0.7697(8) 0.3121(14) 0.5816(9) 0.091(5) Uani 0.5 1 d D U P B -1
C27 C 0.7076(6) 0.2323(15) 0.6786(8) 0.073(4) Uani 0.5 1 d D U P B -1
C31 C 0.5633(6) 0.3466(10) 0.6661(7) 0.064(4) Uani 0.5 1 d D U P B -1
C32 C 0.5552(8) 0.4102(10) 0.7168(8) 0.079(4) Uani 0.5 1 d D U P B -1
C33 C 0.5811(6) 0.3947(10) 0.7800(7) 0.083(4) Uani 0.5 1 d D U P B -1
C34 C 0.6151(7) 0.3196(11) 0.7919(8) 0.076(4) Uani 0.5 1 d D U P B -1
C35 C 0.6285(8) 0.2649(16) 0.7378(9) 0.090(5) Uani 0.5 1 d D U P B -1
C36 C 0.6019(6) 0.2775(11) 0.6725(7) 0.073(4) Uani 0.5 1 d D U P B -1
C37 C 0.6804(6) 0.2368(14) 0.7409(8) 0.086(4) Uani 0.5 1 d D U P B -1
C38 C 0.6330(8) 0.6349(13) 0.5325(10) 0.095(5) Uani 0.5 1 d D U P B -1
C39 C 0.7952(8) 0.2929(15) 0.6486(9) 0.093(5) Uani 0.5 1 d D U P B -1
C40 C 0.7630(6) 0.2518(10) 0.6972(7) 0.074(4) Uani 0.5 1 d D U P B -1
C41 C 0.8365(7) 0.3502(10) 0.6734(8) 0.094(5) Uani 0.5 1 d D U P B -1
C42 C 0.8533(8) 0.4285(10) 0.6370(8) 0.099(5) Uani 0.5 1 d D U P B -1
C43 C 0.8303(7) 0.6055(12) 0.6027(8) 0.094(4) Uani 0.5 1 d D U P B -1
C44 C 0.6946(7) 0.7125(11) 0.8174(9) 0.074(4) Uani 0.5 1 d D U P B -1
C45 C 0.7133(7) 0.6475(12) 0.8661(11) 0.071(5) Uani 0.5 1 d D U P B -1
C46 C 0.6544(8) 0.3463(12) 0.8463(9) 0.089(4) Uani 0.5 1 d D U P B -1
C47 C 0.6122(9) 0.7206(17) 0.7440(9) 0.105(5) Uani 0.5 1 d D U P B -1
C48 C 0.5585(10) 0.6060(12) 0.6045(10) 0.089(5) Uani 0.5 1 d D U P B -1
C49 C 0.5604(9) 0.5739(12) 0.7427(10) 0.089(5) Uani 0.5 1 d D U P B -1
C50 C 0.5755(7) 0.6582(12) 0.7155(10) 0.095(5) Uani 0.5 1 d D U P B -1
C51 C 0.5766(8) 0.6750(15) 0.6465(9) 0.094(5) Uani 0.5 1 d D U P B -1
C52 C 0.6226(9) 0.7242(17) 0.6344(10) 0.091(5) Uani 0.5 1 d D U P B -1
C53 C 0.6461(8) 0.7538(12) 0.6960(10) 0.082(4) Uani 0.5 1 d D U P B -1
C54 C 0.6996(9) 0.7695(18) 0.7050(10) 0.082(5) Uani 0.5 1 d D U P B -1
C55 C 0.7055(9) 0.7236(19) 0.5834(11) 0.093(5) Uani 0.5 1 d D U P B -1
C56 C 0.7847(8) 0.7332(15) 0.6541(8) 0.091(5) Uani 0.5 1 d D U P B -1
C57 C 0.8082(6) 0.7140(11) 0.7178(7) 0.084(4) Uani 0.5 1 d D U P B -1
C58 C 0.8449(9) 0.6402(14) 0.7256(9) 0.088(5) Uani 0.5 1 d D U P B -1
C59 C 0.8555(10) 0.5892(12) 0.6672(10) 0.103(5) Uani 0.5 1 d D U P B -1
C60 C 0.7956(7) 0.6792(13) 0.5958(8) 0.081(4) Uani 0.5 1 d D U P B -1
C61 C 0.5994(7) 0.4675(10) 0.8233(8) 0.080(4) Uani 0.5 1 d D U P B -1
C62 C 0.5881(9) 0.5536(12) 0.8057(10) 0.089(5) Uani 0.5 1 d D U P B -1
C63 C 0.7175(8) 0.2661(18) 0.7969(9) 0.082(5) Uani 0.5 1 d D U P B -1
C64 C 0.8107(8) 0.3332(13) 0.7916(9) 0.095(5) Uani 0.5 1 d D U P B -1
C65 C 0.7687(7) 0.2742(18) 0.7686(8) 0.079(5) Uani 0.5 1 d D U P B -1
C66 C 0.7305(7) 0.6063(14) 0.5085(9) 0.093(4) Uani 0.5 1 d D U P B -1
C67 C 0.7689(8) 0.5366(12) 0.5092(12) 0.103(5) Uani 0.5 1 d D U P B -1
C68 C 0.7256(8) 0.7474(16) 0.7717(10) 0.080(4) Uani 0.5 1 d D U P B -1
C69 C 0.8399(6) 0.5985(10) 0.7935(8) 0.086(4) Uani 0.5 1 d D U P B -1
C70 C 0.7996(7) 0.6520(11) 0.8246(8) 0.078(4) Uani 0.5 1 d D U P B -1
C71 C 0.7795(8) 0.7221(17) 0.7787(9) 0.081(5) Uani 0.5 1 d D U P B -1
C72 C 0.6254(6) 0.6168(11) 0.8346(8) 0.078(4) Uani 0.5 1 d D U P B -1
C73 C 0.7967(8) 0.3836(11) 0.8487(9) 0.088(5) Uani 0.5 1 d D U P B -1
C74 C 0.8164(6) 0.4723(10) 0.8578(7) 0.084(4) Uani 0.5 1 d D U P B -1
C75 C 0.7769(6) 0.5245(9) 0.8871(7) 0.073(4) Uani 0.5 1 d D U P B -1
C76 C 0.7656(7) 0.6148(12) 0.8699(12) 0.068(4) Uani 0.5 1 d D U P B -1
C78 C 0.6709(6) 0.5882(9) 0.8752(8) 0.065(4) Uani 0.5 1 d D U P B -1
C79 C 0.6439(8) 0.4365(13) 0.8657(9) 0.087(4) Uani 0.5 1 d D U P B -1
C80 C 0.7349(6) 0.4663(9) 0.8987(6) 0.069(4) Uani 0.5 1 d D U P B -1
C81 C 0.7463(8) 0.3792(12) 0.8758(12) 0.075(4) Uani 0.5 1 d D U P B -1
C82 C 0.6401(7) 0.6977(12) 0.8026(10) 0.094(5) Uani 0.5 1 d D U P B -1
C101 C 0.8399(3) 0.496(3) 0.3511(2) 0.069(6) Uani 0.5 1 d G . P C -2
H101 H 0.851401 0.495814 0.397690 0.083 Uiso 0.5 1 calc R U P C -2
C102 C 0.8767(2) 0.502(2) 0.3029(3) 0.074(5) Uani 0.5 1 d G . P C -2
H102 H 0.913283 0.506515 0.316531 0.089 Uiso 0.5 1 calc R U P C -2
C103 C 0.8599(3) 0.5028(17) 0.2347(3) 0.056(4) Uani 0.5 1 d G . P C -2
H103 H 0.884990 0.507174 0.201762 0.068 Uiso 0.5 1 calc R U P C -2
C104 C 0.8063(3) 0.4969(17) 0.2147(2) 0.069(5) Uani 0.5 1 d G . P C -2
H104 H 0.794814 0.497133 0.168152 0.083 Uiso 0.5 1 calc R U P C -2
C105 C 0.7695(3) 0.491(2) 0.2630(4) 0.054(6) Uani 0.5 1 d G . P C -2
H105 H 0.732931 0.486433 0.249309 0.064 Uiso 0.5 1 calc R U P C -2
C106 C 0.7863(3) 0.490(3) 0.3311(3) 0.052(7) Uani 0.5 1 d G . P C -2
H106 H 0.761224 0.485773 0.364079 0.062 Uiso 0.5 1 calc R U P C -2
C107 C 0.4398(5) 0.1241(14) 0.4753(8) 0.055(3) Uani 0.353 1 d G U P D -2
H107 H 0.402588 0.117613 0.467321 0.067 Uiso 0.353 1 calc R U P D -2
C108 C 0.4623(6) 0.1331(15) 0.5408(7) 0.062(3) Uani 0.353 1 d G U P D -2
H108 H 0.440529 0.132776 0.577677 0.074 Uiso 0.353 1 calc R U P D -2
C109 C 0.5167(7) 0.1426(15) 0.5525(6) 0.070(3) Uani 0.353 1 d G U P D -2
H109 H 0.532118 0.148759 0.597304 0.084 Uiso 0.353 1 calc R U P D -2
C110 C 0.5486(5) 0.1431(16) 0.4986(8) 0.064(3) Uani 0.353 1 d G U P D -2
H110 H 0.585768 0.149580 0.506576 0.077 Uiso 0.353 1 calc R U P D -2
C111 C 0.5260(6) 0.1341(15) 0.4331(6) 0.061(3) Uani 0.353 1 d G U P D -2
H111 H 0.547828 0.134417 0.396220 0.074 Uiso 0.353 1 calc R U P D -2
C112 C 0.4716(6) 0.1246(14) 0.4214(6) 0.061(3) Uani 0.353 1 d G U P D -2
H112 H 0.456239 0.118433 0.376591 0.073 Uiso 0.353 1 calc R U P D -2
S1 S 0.5039(5) 0.1251(11) 0.3955(6) 0.059(3) Uani 0.147 1 d G U P E -3
S2 S 0.4367(5) 0.1216(12) 0.5133(7) 0.065(3) Uani 0.147 1 d G U P E -3
C113 C 0.4703(4) 0.1233(8) 0.4544(6) 0.061(3) Uani 0.147 1 d G U P E -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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 0.0096 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1599 0.1700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2988 1.4604 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.7414 0.6769 '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
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C97 N3 C97 104.2(6) 6_565 .
C97 N3 Ni1 127.9(3) 6_565 .
C97 N3 Ni1 127.9(3) . .
C95 N2 C88 103.7(4) . .
C95 N2 Ni1 128.1(3) . .
C88 N2 Ni1 128.2(3) . .
C86 N1 C86 104.1(6) 6_565 .
C86 N1 Ni1 127.9(3) 6_565 .
C86 N1 Ni1 127.9(3) . .
N1 Ni1 N2 89.91(12) . .
N2 Ni1 N2 177.6(2) 6_565 .
N1 Ni1 N3 177.0(2) . .
N2 Ni1 N3 90.03(12) 6_565 .
N2 Ni1 N3 90.03(12) . .
C85 C84 C83 112.9(5) . .
C85 C84 H84A 109.0 . .
C83 C84 H84A 109.0 . .
C85 C84 H84B 109.0 . .
C83 C84 H84B 109.0 . .
H84A C84 H84B 107.8 . .
C85 C85 C86 106.7(3) 6_565 .
C85 C85 C84 129.0(4) 6_565 .
C86 C85 C84 124.2(6) . .
C87 C86 N1 124.4(5) . .
C87 C86 C85 124.4(5) . .
N1 C86 C85 111.2(5) . .
C86 C87 C88 125.5(5) . .
C86 C87 H87 117.2 . .
C88 C87 H87 117.2 . .
C87 C88 N2 123.9(5) . .
C87 C88 C89 124.5(5) . .
N2 C88 C89 111.6(5) . .
C92 C89 C88 106.5(5) . .
C92 C89 C90 129.1(5) . .
C88 C89 C90 124.4(5) . .
C89 C90 C91 113.0(5) . .
C89 C90 H90A 109.0 . .
C91 C90 H90A 109.0 . .
C89 C90 H90B 109.0 . .
C91 C90 H90B 109.0 . .
H90A C90 H90B 107.8 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 C95 106.4(5) . .
C89 C92 C93 129.1(5) . .
C95 C92 C93 124.5(5) . .
C92 C93 C94 113.0(5) . .
C92 C93 H93A 109.0 . .
C94 C93 H93A 109.0 . .
C92 C93 H93B 109.0 . .
C94 C93 H93B 109.0 . .
H93A C93 H93B 107.8 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N2 C95 C96 124.6(5) . .
N2 C95 C92 111.9(5) . .
C96 C95 C92 123.4(5) . .
C97 C96 C95 124.2(5) . .
C97 C96 H96 117.9 . .
C95 C96 H96 117.9 . .
C96 C97 N3 125.2(5) . .
C96 C97 C98 123.6(5) . .
N3 C97 C98 111.3(4) . .
C98 C98 C97 106.6(3) 6_565 .
C98 C98 C99 128.9(3) 6_565 .
C97 C98 C99 124.3(5) . .
C98 C99 C100 111.9(4) . .
C98 C99 H99A 109.2 . .
C100 C99 H99A 109.2 . .
C98 C99 H99B 109.2 . .
C100 C99 H99B 109.2 . .
H99A C99 H99B 107.9 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
Y3 Y2 Y8 82.6(5) . .
Y3 Y2 Y10 16.3(5) . .
Y8 Y2 Y10 90.4(7) . .
Y9 Y2 Y10 39.8(7) 6_565 .
Y3 Y2 Y5 62.5(3) . .
Y8 Y2 Y5 20.6(3) . .
Y9 Y2 Y5 99.7(5) 6_565 .
Y10 Y2 Y5 71.9(7) . .
Y3 Y2 Y9 60.8(5) . .
Y8 Y2 Y9 103.9(5) . .
Y9 Y2 Y9 10.1(8) 6_565 .
Y10 Y2 Y9 44.6(6) . .
Y5 Y2 Y9 95.7(5) . .
Y3 Y2 Y7 102.8(5) . .
Y8 Y2 Y7 40.7(4) . .
Y9 Y2 Y7 93.3(6) 6_565 .
Y10 Y2 Y7 100.0(7) . .
Y5 Y2 Y7 55.9(3) . .
Y9 Y2 Y7 83.5(5) . .
Y3 Y2 Y10 46.8(6) . 6_565
Y8 Y2 Y10 84.4(5) . 6_565
Y9 Y2 Y10 26.3(4) 6_565 6_565
Y10 Y2 Y10 33.2(7) . 6_565
Y5 Y2 Y10 74.0(5) . 6_565
Y9 Y2 Y10 22.0(5) . 6_565
Y7 Y2 Y10 74.3(4) . 6_565
Y3 Y2 Y6 50.5(3) . .
Y8 Y2 Y6 38.8(3) . .
Y9 Y2 Y6 73.8(4) 6_565 .
Y10 Y2 Y6 53.3(6) . .
Y5 Y2 Y6 26.52(18) . .
Y9 Y2 Y6 69.3(4) . .
Y7 Y2 Y6 53.3(3) . .
Y10 Y2 Y6 47.7(4) 6_565 .
Y10 Y3 Y2 129.7(17) . .
Y10 Y3 Y5 122.8(18) . .
Y2 Y3 Y5 77.0(4) . .
Y9 Y3 Y5 120.0(5) 6_565 .
Y10 Y3 Y9 47.6(15) . .
Y2 Y3 Y9 82.6(7) . .
Y9 Y3 Y9 11.6(9) 6_565 .
Y5 Y3 Y9 112.2(4) . .
Y10 Y3 Y8 130.9(14) . .
Y2 Y3 Y8 55.9(4) . .
Y9 Y3 Y8 107.0(6) 6_565 .
Y5 Y3 Y8 21.52(19) . .
Y9 Y3 Y8 102.5(4) . .
Y10 Y3 Y10 32.9(11) . 6_565
Y2 Y3 Y10 107.8(7) . 6_565
Y9 Y3 Y10 43.8(7) 6_565 6_565
Y5 Y3 Y10 97.3(4) . 6_565
Y9 Y3 Y10 32.9(8) . 6_565
Y8 Y3 Y10 99.3(4) . 6_565
Y10 Y3 Y6 83.6(18) . .
Y2 Y3 Y6 104.1(4) . .
Y9 Y3 Y6 99.5(5) 6_565 .
Y5 Y3 Y6 39.2(2) . .
Y9 Y3 Y6 88.2(5) . .
Y8 Y3 Y6 53.4(3) . .
Y10 Y3 Y6 62.3(4) 6_565 .
Y10 Y3 Y7 108.3(11) . .
Y2 Y3 Y7 51.6(4) . .
Y9 Y3 Y7 78.5(5) 6_565 .
Y5 Y3 Y7 43.59(19) . .
Y9 Y3 Y7 73.6(3) . .
Y8 Y3 Y7 28.9(2) . .
Y10 Y3 Y7 75.4(4) 6_565 .
Y6 Y3 Y7 53.5(3) . .
Y3 Y3 Y7 63.32(10) 6_565 .
Y8 Y5 Y6 122.6(7) . .
Y8 Y5 Y3 92.9(6) . .
Y6 Y5 Y3 91.5(4) . .
Y8 Y5 Y2 53.0(6) . .
Y6 Y5 Y2 117.4(4) . .
Y3 Y5 Y2 40.5(3) . .
Y8 Y5 Y7 37.4(6) . .
Y6 Y5 Y7 85.5(3) . .
Y3 Y5 Y7 99.8(3) . .
Y2 Y5 Y7 72.1(4) . .
Y8 Y5 Y10 99.8(8) . .
Y6 Y5 Y10 77.0(7) . .
Y3 Y5 Y10 14.5(6) . .
Y2 Y5 Y10 50.7(7) . .
Y7 Y5 Y10 97.5(4) . .
Y8 Y5 Y10 96.9(7) . 6_565
Y6 Y5 Y10 50.3(4) . 6_565
Y3 Y5 Y10 47.0(3) . 6_565
Y2 Y5 Y10 67.5(4) . 6_565
Y7 Y5 Y10 75.7(5) . 6_565
Y10 Y5 Y10 33.9(6) . 6_565
Y5 Y5 Y10 46.0(3) 6_565 6_565
Y8 Y5 Y10 50.7(4) 6_565 6_565
Y9 Y5 Y10 30.4(4) 6_565 6_565
Y8 Y5 Y9 79.1(6) . .
Y6 Y5 Y9 72.6(5) . .
Y3 Y5 Y9 35.2(3) . .
Y2 Y5 Y9 44.8(5) . .
Y7 Y5 Y9 69.1(4) . .
Y10 Y5 Y9 28.6(4) . .
Y5 Y5 Y9 60.4(4) 6_565 .
Y8 Y5 Y9 58.2(3) 6_565 .
Y9 Y5 Y9 9.6(7) 6_565 .
Y10 Y5 Y9 22.9(5) 6_565 .
Y5 Y6 C77 109.5(4) . .
Y5 Y6 C77 109.5(4) 6_565 .
C77 Y6 Y8 117.8(5) . 6_565
Y5 Y6 Y8 17.9(2) . .
Y5 Y6 Y8 96.1(5) 6_565 .
C77 Y6 Y8 117.8(5) . .
Y8 Y6 Y8 78.2(5) 6_565 .
Y5 Y6 Y3 49.3(2) . .
Y5 Y6 Y3 107.0(4) 6_565 .
C77 Y6 Y3 143.3(2) . .
Y8 Y6 Y3 96.1(4) 6_565 .
Y8 Y6 Y3 52.9(3) . .
C77 Y6 Y3 143.3(2) . 6_565
Y5 Y6 Y10 65.3(5) . .
Y5 Y6 Y10 100.9(5) 6_565 .
C77 Y6 Y10 147.9(6) . .
Y8 Y6 Y10 94.3(5) 6_565 .
Y8 Y6 Y10 67.6(6) . .
Y3 Y6 Y10 16.0(4) . .
Y3 Y6 Y10 56.3(4) 6_565 .
Y5 Y6 Y10 100.9(5) . 6_565
Y5 Y6 Y10 65.3(5) 6_565 6_565
C77 Y6 Y10 147.9(6) . 6_565
Y8 Y6 Y10 67.6(6) 6_565 6_565
Y8 Y6 Y10 94.3(5) . 6_565
Y3 Y6 Y10 56.3(4) . 6_565
Y3 Y6 Y10 16.0(4) 6_565 6_565
Y10 Y6 Y10 42.4(7) . 6_565
Y5 Y6 Y7 57.2(3) . .
Y5 Y6 Y7 57.2(3) 6_565 .
C77 Y6 Y7 121.5(6) . .
Y8 Y6 Y7 39.4(3) 6_565 .
Y8 Y6 Y7 39.4(3) . .
Y3 Y6 Y7 75.8(3) . .
Y3 Y6 Y7 75.8(3) 6_565 .
Y10 Y6 Y7 83.7(6) . .
Y10 Y6 Y7 83.7(6) 6_565 .
C77 Y6 Y2 145.5(3) . 6_565
Y5 Y6 Y2 36.1(3) . .
Y5 Y6 Y2 93.2(4) 6_565 .
C77 Y6 Y2 145.5(3) . .
Y8 Y6 Y2 78.2(4) 6_565 .
Y8 Y6 Y2 31.3(3) . .
Y3 Y6 Y2 25.4(2) . .
Y3 Y6 Y2 71.1(3) 6_565 .
Y10 Y6 Y2 37.5(5) . .
Y10 Y6 Y2 65.2(4) 6_565 .
Y7 Y6 Y2 50.9(3) . .
Y2 Y6 Y2 62.1(4) 6_565 .
Y8 Y7 Y8 106.0(7) 6_565 .
Y8 Y7 C28 110.2(5) 6_565 .
Y8 Y7 C28 110.2(5) . .
Y8 Y7 Y5 90.3(5) 6_565 .
Y8 Y7 Y5 16.3(3) . .
C28 Y7 Y5 112.9(5) . .
C28 Y7 Y5 112.9(5) . 6_565
Y8 Y7 Y2 107.4(5) 6_565 .
Y8 Y7 Y2 43.3(4) . .
C28 Y7 Y2 139.4(3) . .
Y5 Y7 Y2 52.0(3) . .
Y5 Y7 Y2 99.3(4) 6_565 .
C28 Y7 Y2 139.4(3) . 6_565
Y8 Y7 Y6 53.5(3) 6_565 .
Y8 Y7 Y6 53.5(3) . .
C28 Y7 Y6 116.2(6) . .
Y5 Y7 Y6 37.29(16) . .
Y5 Y7 Y6 37.29(16) 6_565 .
Y2 Y7 Y6 75.7(3) . .
Y2 Y7 Y6 75.7(3) 6_565 .
Y8 Y7 Y3 85.6(4) 6_565 .
Y8 Y7 Y3 37.4(3) . .
C28 Y7 Y3 147.7(3) . .
Y5 Y7 Y3 36.63(15) . .
Y5 Y7 Y3 74.9(2) 6_565 .
Y2 Y7 Y3 25.6(2) . .
Y2 Y7 Y3 71.1(3) 6_565 .
Y6 Y7 Y3 50.7(2) . .
C28 Y7 Y3 147.7(3) . 6_565
Y8 Y7 Y9 66.1(5) 6_565 .
Y8 Y7 Y9 74.8(5) . .
C28 Y7 Y9 174.7(4) . .
Y5 Y7 Y9 71.4(4) . .
Y5 Y7 Y9 64.7(4) 6_565 .
Y2 Y7 Y9 45.5(5) . .
Y2 Y7 Y9 35.3(5) 6_565 .
Y6 Y7 Y9 65.1(4) . .
Y3 Y7 Y9 37.3(3) . .
Y3 Y7 Y9 28.9(4) 6_565 .
C28 Y7 Y9 174.7(4) . 6_565
Y5 Y8 Y7 126.2(8) . .
Y5 Y8 Y2 106.4(8) . .
Y7 Y8 Y2 95.9(6) . .
Y5 Y8 Y3 65.6(5) . .
Y7 Y8 Y3 113.7(4) . .
Y2 Y8 Y3 41.5(4) . .
Y5 Y8 Y6 39.5(5) . .
Y7 Y8 Y6 87.1(4) . .
Y2 Y8 Y6 109.9(5) . .
Y3 Y8 Y6 73.6(3) . .
Y5 Y8 Y10 63.3(7) . .
Y7 Y8 Y10 105.1(5) . .
Y2 Y8 Y10 47.6(7) . .
Y3 Y8 Y10 11.8(5) . .
Y6 Y8 Y10 64.1(7) . .
Y5 Y8 Y9 87.4(6) . .
Y7 Y8 Y9 75.4(5) . .
Y2 Y8 Y9 44.4(5) . .
Y3 Y8 Y9 38.3(3) . .
Y6 Y8 Y9 70.0(4) . .
Y10 Y8 Y9 30.7(4) . .
Y8 Y8 Y9 59.9(4) 6_565 .
Y5 Y8 Y9 60.3(4) 6_565 .
Y9 Y8 Y9 9.7(7) 6_565 .
Y5 Y8 Y10 70.2(6) . 6_565
Y7 Y8 Y10 76.7(5) . 6_565
Y2 Y8 Y10 65.0(5) . 6_565
Y3 Y8 Y10 43.6(3) . 6_565
Y6 Y8 Y10 47.7(4) . 6_565
Y10 Y8 Y10 32.0(6) . 6_565
Y8 Y8 Y10 48.9(3) 6_565 6_565
Y5 Y8 Y10 43.4(2) 6_565 6_565
Y9 Y8 Y10 29.0(4) 6_565 6_565
Y9 Y8 Y10 22.2(5) . 6_565
Y9 Y9 Y10 119.0(13) 6_565 6_565
Y9 Y9 Y10 43.2(12) 6_565 .
Y10 Y9 Y10 76(2) 6_565 .
Y3 Y9 Y10 94.3(10) 6_565 .
Y9 Y9 Y3 33.6(5) 6_565 .
Y10 Y9 Y3 88.1(11) 6_565 .
Y3 Y9 Y3 101.3(5) 6_565 .
Y10 Y9 Y3 18.3(8) . .
Y2 Y9 Y3 116.9(5) 6_565 .
Y9 Y9 Y2 34.4(4) 6_565 .
Y10 Y9 Y2 115.6(10) 6_565 .
Y3 Y9 Y2 115.7(5) 6_565 .
Y10 Y9 Y2 54.8(10) . .
Y2 Y9 Y2 101.1(7) 6_565 .
Y3 Y9 Y2 36.6(4) . .
Y9 Y9 C18 83.8(5) 6_565 .
Y10 Y9 C18 66.5(10) 6_565 .
Y3 Y9 C18 90.3(8) 6_565 .
Y10 Y9 C18 64.5(8) . .
Y2 Y9 C18 134.0(11) 6_565 .
Y3 Y9 C18 81.6(5) . .
Y2 Y9 C18 114.2(7) . .
C18 Y9 Y8 125.8(7) . 6_565
C18 Y9 Y5 111.3(7) . 6_565
Y9 Y9 Y6 84.8(4) 6_565 .
Y10 Y9 Y6 48.9(8) 6_565 .
Y3 Y9 Y6 51.0(3) 6_565 .
Y10 Y9 Y6 52.0(7) . .
Y2 Y9 Y6 71.9(4) 6_565 .
Y3 Y9 Y6 51.9(2) . .
Y2 Y9 Y6 67.8(3) . .
C18 Y9 Y6 94.5(6) . .
Y8 Y9 Y6 39.7(2) 6_565 .
Y5 Y9 Y6 29.42(14) 6_565 .
Y9 Y9 Y8 59.9(4) 6_565 .
Y10 Y9 Y8 87.1(8) 6_565 .
Y3 Y9 Y8 84.0(3) 6_565 .
Y10 Y9 Y8 53.5(6) . .
Y2 Y9 Y8 79.4(4) 6_565 .
Y3 Y9 Y8 39.3(3) . .
Y2 Y9 Y8 31.7(3) . .
C18 Y9 Y8 116.9(6) . .
Y8 Y9 Y8 50.4(3) 6_565 .
Y5 Y9 Y8 52.34(18) 6_565 .
Y6 Y9 Y8 38.3(2) . .
Y3 Y10 Y9 114(2) . .
Y9 Y10 Y9 17.9(14) 6_565 .
Y3 Y10 Y10 135.0(11) . 6_565
Y9 Y10 Y10 61.0(13) 6_565 6_565
Y9 Y10 Y10 43.2(12) . 6_565
Y3 Y10 Y2 33.9(13) . .
Y9 Y10 Y2 68.0(12) 6_565 .
Y9 Y10 Y2 80.6(12) . .
Y10 Y10 Y2 111.7(5) 6_565 .
Y3 Y10 Y5 42.7(12) . .
Y9 Y10 Y5 108.8(9) 6_565 .
Y9 Y10 Y5 108.3(7) . .
Y10 Y10 Y5 100.1(4) 6_565 .
Y2 Y10 Y5 57.4(4) . .
Y3 Y10 C18 156.1(17) . .
Y9 Y10 C18 84.9(9) 6_565 .
Y9 Y10 C18 78.5(8) . .
Y10 Y10 C18 68.3(4) 6_565 .
Y2 Y10 C18 146.1(12) . .
Y5 Y10 C18 155.7(13) . .
Y3 Y10 C18 80.3(5) 6_565 .
Y3 Y10 Y6 80.3(15) . .
Y9 Y10 Y6 108.5(9) 6_565 .
Y9 Y10 Y6 97.0(8) . .
Y10 Y10 Y6 68.8(3) 6_565 .
Y2 Y10 Y6 89.1(5) . .
Y5 Y10 Y6 37.6(3) . .
Y3 Y10 Y6 61.4(5) 6_565 .
C18 Y10 Y6 119.6(11) . .
Y3 Y10 Y8 37.4(10) . .
Y9 Y10 Y8 93.4(9) 6_565 .
Y9 Y10 Y8 95.8(7) . .
Y10 Y10 Y8 99.0(4) 6_565 .
Y2 Y10 Y8 42.0(4) . .
Y5 Y10 Y8 16.88(17) . .
Y3 Y10 Y8 87.2(4) 6_565 .
C18 Y10 Y8 166.4(10) . .
Y6 Y10 Y8 48.3(3) . .
C18 Y10 Y2 97.3(5) . 6_565
C18 Y10 Y5 111.2(7) . 6_565
C1 C2 C3 122.3(9) . .
C1 C2 C14 118.5(12) . .
C3 C2 C14 107.0(10) . .
C15 C9 C1 121.8(12) . .
C15 C9 C16 127.3(13) . .
C1 C9 C16 102.5(8) . .
C59 C18 C20 125.9(14) . .
C59 C18 C42 120.4(14) . .
C20 C18 C42 104.5(9) . .
C59 C18 Y10 58.5(12) . 6_565
C20 C18 Y10 89.6(11) . 6_565
C42 C18 Y10 96.8(11) . 6_565
Y10 C18 Y10 43.4(7) . 6_565
C59 C18 Y9 80.3(12) . 6_565
C20 C18 Y9 100.0(9) . 6_565
C42 C18 Y9 59.8(10) . 6_565
Y10 C18 Y9 37.0(5) . .
Y10 C18 Y9 28.6(6) 6_565 .
Y9 C18 Y9 12.4(10) 6_565 .
C74 C19 C20 133.5(10) . .
C74 C19 C69 111.8(12) . .
C20 C19 C69 108.3(13) . .
C13 C28 C32 118.9(10) . .
C13 C28 C49 111.7(10) . .
C32 C28 C49 121.8(13) . .
C78 C77 C79 116.6(15) . .
C78 C77 C80 122.4(11) . .
C79 C77 C80 113.9(10) . .
C2 C1 C6 118.8(12) . .
C2 C1 C9 120.5(12) . .
C6 C1 C9 109.8(10) . .
C4 C3 C2 119.6(12) . .
C4 C3 C13 119.1(12) . .
C2 C3 C13 110.6(10) . .
C3 C4 C31 121.2(14) . .
C3 C4 C5 117.9(14) . .
C31 C4 C5 109.0(11) . .
C6 C5 C12 117.1(15) . .
C6 C5 C4 122.4(14) . .
C12 C5 C4 108.2(10) . .
C5 C6 C1 118.8(13) . .
C5 C6 C7 120.0(14) . .
C1 C6 C7 110.3(11) . .
C6 C7 C16 101.7(11) . .
C6 C7 C10 124.0(15) . .
C16 C7 C10 126.3(16) . .
C46 C8 C81 132(3) . .
C46 C8 C63 108(2) . .
C81 C8 C63 112(2) . .
C7 C10 C11 115.7(17) . .
C7 C10 C29 122.4(19) . .
C11 C10 C29 116.5(16) . .
C12 C11 C27 113.6(13) . .
C12 C11 C10 118.5(16) . .
C27 C11 C10 120.3(14) . .
C5 C12 C11 124.7(16) . .
C5 C12 C36 106.4(10) . .
C11 C12 C36 120.7(13) . .
C48 C13 C3 105.2(10) . .
C48 C13 C28 124.3(14) . .
C3 C13 C28 120.8(11) . .
C38 C14 C2 121.4(14) . .
C38 C14 C48 121.5(14) . .
C2 C14 C48 106.9(10) . .
C9 C15 C38 117.5(15) . .
C9 C15 C66 109.8(15) . .
C38 C15 C66 126.1(16) . .
C30 C16 C9 121.8(15) . .
C30 C16 C7 111.9(16) . .
C9 C16 C7 113.5(11) . .
C24 C17 C67 108.9(11) . .
C24 C17 C43 119.1(16) . .
C67 C17 C43 121.2(17) . .
C19 C20 C21 111.3(13) . .
C19 C20 C18 127.2(14) . .
C21 C20 C18 110.6(10) . .
C64 C21 C41 120.7(15) . .
C64 C21 C20 121.0(16) . .
C41 C21 C20 107.4(11) . .
C66 C22 C60 130(2) . .
C66 C22 C55 117.6(18) . .
C60 C22 C55 107.5(12) . .
C29 C23 C30 126.7(16) . .
C29 C23 C24 118.1(14) . .
C30 C23 C24 104.9(11) . .
C42 C24 C17 117.6(16) . .
C42 C24 C23 122.5(15) . .
C17 C24 C23 109.3(11) . .
C54 C25 C56 121.4(16) . .
C54 C25 C55 121.2(18) . .
C56 C25 C55 108.1(11) . .
C55 C26 C38 118(2) . .
C55 C26 C52 115.9(18) . .
C38 C26 C52 117.1(16) . .
C16 C30 C23 123.1(18) . .
C16 C30 C67 114.6(16) . .
C23 C30 C67 110.6(11) . .
C23 C29 C39 120.7(15) . .
C23 C29 C10 108.7(17) . .
C39 C29 C10 124.2(15) . .
C40 C27 C11 121.8(14) . .
C40 C27 C37 106.4(10) . .
C11 C27 C37 124.7(14) . .
C32 C31 C4 119.6(13) . .
C32 C31 C36 124.5(13) . .
C4 C31 C36 106.3(10) . .
C33 C32 C31 116.3(13) . .
C33 C32 C28 117.5(13) . .
C31 C32 C28 120.3(13) . .
C32 C33 C34 121.2(13) . .
C32 C33 C61 120.9(14) . .
C34 C33 C61 110.0(10) . .
C35 C34 C33 120.8(14) . .
C35 C34 C46 122.0(16) . .
C33 C34 C46 105.7(11) . .
C37 C35 C34 115.4(17) . .
C37 C35 C36 117.6(14) . .
C34 C35 C36 119.2(15) . .
C35 C36 C31 116.8(13) . .
C35 C36 C12 123.6(13) . .
C31 C36 C12 109.4(10) . .
C35 C37 C27 119.0(14) . .
C35 C37 C63 119.5(18) . .
C27 C37 C63 109.9(11) . .
C14 C38 C15 120.2(16) . .
C14 C38 C26 119.9(15) . .
C15 C38 C26 115.2(17) . .
C41 C39 C40 117.9(15) . .
C41 C39 C29 117.3(15) . .
C40 C39 C29 117.2(14) . .
C39 C40 C65 122.0(14) . .
C39 C40 C27 120.0(13) . .
C65 C40 C27 108.5(10) . .
C39 C41 C21 120.9(15) . .
C39 C41 C42 123.7(14) . .
C21 C41 C42 107.1(11) . .
C24 C42 C18 122.8(15) . .
C24 C42 C41 117.4(14) . .
C18 C42 C41 110.1(10) . .
C59 C43 C60 117.3(14) . .
C59 C43 C17 122.6(16) . .
C60 C43 C17 113.9(16) . .
C68 C44 C82 122.1(17) . .
C68 C44 C45 122.7(18) . .
C82 C44 C45 107.5(11) . .
C76 C45 C78 119.2(15) . .
C76 C45 C44 122.5(16) . .
C78 C45 C44 107.6(11) . .
C8 C46 C79 111(2) . .
C8 C46 C34 130(2) . .
C79 C46 C34 109.0(12) . .
C82 C47 C50 117.2(18) . .
C82 C47 C53 111(2) . .
C50 C47 C53 112.3(13) . .
C51 C48 C13 123.1(18) . .
C51 C48 C14 117.8(14) . .
C13 C48 C14 109.8(11) . .
C62 C49 C50 113.1(15) . .
C62 C49 C28 117.7(15) . .
C50 C49 C28 121.7(16) . .
C51 C50 C47 102.2(11) . .
C51 C50 C49 123.5(18) . .
C47 C50 C49 128.5(17) . .
C48 C51 C50 115.0(19) . .
C48 C51 C52 121.9(16) . .
C50 C51 C52 109.8(12) . .
C53 C52 C51 108.8(12) . .
C53 C52 C26 123.7(18) . .
C51 C52 C26 121.0(16) . .
C54 C53 C52 121.5(18) . .
C54 C53 C47 127.8(19) . .
C52 C53 C47 103.6(12) . .
C53 C54 C25 117.2(19) . .
C53 C54 C68 116.7(19) . .
C25 C54 C68 117.8(17) . .
C26 C55 C25 120.1(19) . .
C26 C55 C22 125(2) . .
C25 C55 C22 107.5(12) . .
C57 C56 C25 119.2(15) . .
C57 C56 C60 120.8(15) . .
C25 C56 C60 108.6(11) . .
C56 C57 C58 119.1(14) . .
C56 C57 C71 122.0(15) . .
C58 C57 C71 109.3(11) . .
C59 C58 C57 118.8(15) . .
C59 C58 C69 122.4(17) . .
C57 C58 C69 108.7(10) . .
C43 C59 C18 117.5(16) . .
C43 C59 C58 122.8(15) . .
C18 C59 C58 111.2(16) . .
C43 C60 C56 121.0(15) . .
C43 C60 C22 119.2(17) . .
C56 C60 C22 108.3(11) . .
C62 C61 C79 126.8(16) . .
C62 C61 C33 121.2(15) . .
C79 C61 C33 107.6(11) . .
C61 C62 C49 120.6(16) . .
C61 C62 C72 114.2(17) . .
C49 C62 C72 118.5(15) . .
C65 C63 C37 105.6(11) . .
C65 C63 C8 119.1(19) . .
C37 C63 C8 125(2) . .
C21 C64 C73 120.8(16) . .
C21 C64 C65 120.0(15) . .
C73 C64 C65 111.1(17) . .
C64 C65 C40 118.2(14) . .
C64 C65 C63 126.0(18) . .
C40 C65 C63 109.3(11) . .
C22 C66 C67 110.8(18) . .
C22 C66 C15 117.1(18) . .
C67 C66 C15 122.9(16) . .
C66 C67 C17 124.3(17) . .
C66 C67 C30 122.8(17) . .
C17 C67 C30 105.3(11) . .
C44 C68 C71 115.8(18) . .
C44 C68 C54 116.6(19) . .
C71 C68 C54 120.9(17) . .
C70 C69 C58 104.7(10) . .
C70 C69 C19 122.1(13) . .
C58 C69 C19 124.0(15) . .
C76 C70 C71 119.0(16) . .
C76 C70 C69 121.7(14) . .
C71 C70 C69 110.9(11) . .
C68 C71 C70 123.0(19) . .
C68 C71 C57 118.6(16) . .
C70 C71 C57 106.4(11) . .
C78 C72 C62 120.5(15) . .
C78 C72 C82 106.3(11) . .
C62 C72 C82 125.0(14) . .
C81 C73 C64 123.8(17) . .
C81 C73 C74 108.0(11) . .
C64 C73 C74 119.4(14) . .
C19 C74 C75 125.1(12) . .
C19 C74 C73 113.9(12) . .
C75 C74 C73 108.5(10) . .
C80 C75 C76 119.5(12) . .
C80 C75 C74 106.4(9) . .
C76 C75 C74 124.2(13) . .
C70 C76 C45 116.3(17) . .
C70 C76 C75 114.3(14) . .
C45 C76 C75 121.1(14) . .
C77 C78 C45 119.4(13) . .
C77 C78 C72 123.8(14) . .
C45 C78 C72 109.0(10) . .
C77 C79 C61 117.9(15) . .
C77 C79 C46 126.4(16) . .
C61 C79 C46 107.7(12) . .
C75 C80 C81 110.3(10) . .
C75 C80 C77 118.1(11) . .
C81 C80 C77 120.1(13) . .
C8 C81 C73 128(2) . .
C8 C81 C80 116(2) . .
C73 C81 C80 106.6(11) . .
C47 C82 C44 125.2(18) . .
C47 C82 C72 117.3(15) . .
C44 C82 C72 108.9(11) . .
C102 C101 C106 120.0 . .
C102 C101 H101 120.0 . .
C106 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 C103 C104 120.0 . .
C102 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 H105 120.0 . .
C104 C105 H105 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 H106 120.0 . .
C101 C106 H106 120.0 . .
C108 C107 C112 120.0 . .
C108 C107 H107 120.0 . .
C112 C107 H107 120.0 . .
C109 C108 C107 120.0 . .
C109 C108 H108 120.0 . .
C107 C108 H108 120.0 . .
C108 C109 C110 120.0 . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 H110 120.0 . .
C111 C110 H110 120.0 . .
C112 C111 C110 120.0 . .
C112 C111 H111 120.0 . .
C110 C111 H111 120.0 . .
C111 C112 C107 120.0 . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
S1 C113 S2 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C83 C84 1.528(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
N3 C97 1.375(6) 6_565
N3 C97 1.375(6) .
N3 Ni1 1.963(6) .
N2 C95 1.378(6) .
N2 C88 1.382(6) .
N2 Ni1 1.960(4) .
N1 C86 1.385(6) 6_565
N1 C86 1.385(6) .
N1 Ni1 1.958(6) .
C84 C85 1.502(8) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C85 1.354(13) 6_565
C85 C86 1.443(7) .
C86 C87 1.362(8) .
C87 C88 1.373(7) .
C87 H87 0.9500 .
C88 C89 1.442(8) .
C89 C92 1.356(8) .
C89 C90 1.502(7) .
C90 C91 1.521(10) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 C95 1.438(7) .
C92 C93 1.502(8) .
C93 C94 1.538(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C96 1.384(7) .
C96 C97 1.374(7) .
C96 H96 0.9500 .
C97 C98 1.443(7) .
C98 C98 1.345(11) 6_565
C98 C99 1.502(7) .
C99 C100 1.541(8) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
Y2 Y3 1.520(11) .
Y2 Y8 1.898(12) .
Y2 Y9 2.04(2) 6_565
Y2 Y10 2.09(3) .
Y2 Y5 2.279(10) .
Y2 Y9 2.53(2) .
Y2 Y7 2.753(12) .
Y2 Y10 3.383(17) 6_565
Y2 Y6 3.435(12) .
Y2 Y2 3.54(2) 6_565
Y2 Y3 3.634(11) 6_565
Y2 Y8 3.718(12) 6_565
Y3 Y10 0.766(18) .
Y3 Y9 1.73(2) 6_565
Y3 Y5 2.074(4) .
Y3 Y9 2.22(2) .
Y3 Y8 2.274(8) .
Y3 Y10 2.592(19) 6_565
Y3 Y6 2.734(8) .
Y3 Y3 3.077(8) 6_565
Y3 Y7 3.426(9) .
Y3 Y5 3.635(4) 6_565
Y5 Y8 0.835(7) .
Y5 Y6 1.728(6) .
Y5 Y7 2.397(8) .
Y5 Y10 2.570(14) .
Y5 Y5 2.897(6) 6_565
Y5 Y8 3.010(7) 6_565
Y5 Y9 3.304(13) 6_565
Y5 Y10 3.519(18) 6_565
Y5 Y9 3.569(13) .
Y6 C77 2.240(13) .
Y6 Y8 2.288(11) 6_565
Y6 Y8 2.288(11) .
Y6 Y10 2.76(2) .
Y6 Y10 2.76(2) 6_565
Y6 Y7 2.842(14) .
Y7 Y8 1.806(10) 6_565
Y7 Y8 1.806(10) .
Y7 C28 2.223(15) .
Y7 Y9 3.519(15) .
Y7 Y9 3.519(14) 6_565
Y8 Y10 2.835(15) .
Y8 Y8 2.885(15) 6_565
Y8 Y9 3.238(13) 6_565
Y8 Y9 3.508(15) .
Y8 Y10 3.713(15) 6_565
Y9 Y9 0.63(5) 6_565
Y9 Y10 1.41(3) 6_565
Y9 Y10 1.80(2) .
Y9 C18 2.93(2) .
Y10 Y10 1.99(4) 6_565
Y10 C18 2.69(2) .
C2 C1 1.396(15) .
C2 C3 1.413(12) .
C2 C14 1.432(12) .
C9 C15 1.427(17) .
C9 C1 1.432(12) .
C9 C16 1.442(12) .
C18 C59 1.420(17) .
C18 C20 1.461(14) .
C18 C42 1.463(12) .
C19 C74 1.368(15) .
C19 C20 1.377(15) .
C19 C69 1.524(14) .
C28 C13 1.432(15) .
C28 C32 1.432(15) .
C28 C49 1.464(16) .
C77 C78 1.392(13) .
C77 C79 1.42(2) .
C77 C80 1.434(15) .
C1 C6 1.429(13) .
C3 C4 1.407(16) .
C3 C13 1.430(12) .
C4 C31 1.426(12) .
C4 C5 1.431(12) .
C5 C6 1.398(16) .
C5 C12 1.431(14) .
C6 C7 1.441(16) .
C7 C16 1.444(15) .
C7 C10 1.44(3) .
C8 C46 1.28(3) .
C8 C81 1.36(3) .
C8 C63 1.54(4) .
C10 C11 1.458(18) .
C10 C29 1.471(19) .
C11 C12 1.437(17) .
C11 C27 1.457(16) .
C12 C36 1.438(12) .
C13 C48 1.418(15) .
C14 C38 1.425(17) .
C14 C48 1.434(13) .
C15 C38 1.430(18) .
C15 C66 1.476(18) .
C16 C30 1.377(18) .
C17 C24 1.451(13) .
C17 C67 1.461(16) .
C17 C43 1.472(18) .
C20 C21 1.456(13) .
C21 C64 1.431(18) .
C21 C41 1.446(13) .
C22 C66 1.36(3) .
C22 C60 1.465(16) .
C22 C55 1.482(17) .
C23 C29 1.458(18) .
C23 C30 1.462(16) .
C23 C24 1.469(13) .
C24 C42 1.396(17) .
C25 C54 1.431(18) .
C25 C56 1.452(13) .
C25 C55 1.473(17) .
C26 C55 1.39(3) .
C26 C38 1.445(18) .
C26 C52 1.445(18) .
C30 C67 1.468(13) .
C29 C39 1.466(18) .
C27 C40 1.456(13) .
C27 C37 1.462(13) .
C31 C32 1.418(16) .
C31 C36 1.433(12) .
C32 C33 1.393(16) .
C33 C34 1.434(13) .
C33 C61 1.452(13) .
C34 C35 1.417(18) .
C34 C46 1.471(16) .
C35 C37 1.383(17) .
C35 C36 1.430(17) .
C37 C63 1.471(16) .
C39 C41 1.419(17) .
C39 C40 1.452(17) .
C40 C65 1.455(13) .
C41 C42 1.468(13) .
C43 C59 1.412(18) .
C43 C60 1.420(18) .
C44 C68 1.35(3) .
C44 C82 1.411(16) .
C44 C45 1.435(16) .
C45 C76 1.413(18) .
C45 C78 1.422(13) .
C46 C79 1.448(16) .
C47 C82 1.362(18) .
C47 C50 1.414(14) .
C47 C53 1.424(17) .
C48 C51 1.392(18) .
C49 C62 1.423(18) .
C49 C50 1.448(18) .
C50 C51 1.397(16) .
C51 C52 1.420(13) .
C52 C53 1.395(17) .
C53 C54 1.38(3) .
C54 C68 1.476(18) .
C56 C57 1.389(16) .
C56 C60 1.460(13) .
C57 C58 1.454(13) .
C57 C71 1.465(13) .
C58 C59 1.435(18) .
C58 C69 1.504(15) .
C61 C62 1.372(17) .
C61 C79 1.437(16) .
C62 C72 1.434(17) .
C63 C65 1.460(16) .
C64 C73 1.434(18) .
C64 C65 1.439(17) .
C66 C67 1.436(19) .
C68 C71 1.415(18) .
C69 C70 1.474(13) .
C70 C76 1.411(17) .
C70 C71 1.465(16) .
C72 C78 1.426(15) .
C72 C82 1.441(13) .
C73 C81 1.427(16) .
C73 C74 1.437(13) .
C74 C75 1.434(12) .
C75 C80 1.415(12) .
C75 C76 1.431(17) .
C80 C81 1.430(15) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C107 C112 1.3900 .
C107 H107 0.9500 .
C108 C109 1.3900 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 H112 0.9500 .
S1 C113 1.4993 .
S2 C113 1.4994 .
