#------------------------------------------------------------------------------
#$Date: 2019-04-28 01:11:52 +0300 (Sun, 28 Apr 2019) $
#$Revision: 214820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123342.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_7123342
loop_
_publ_author_name
'Lu, Xing'
'Bao, Lipiao'
'Wang, Bingzhe'
'Yu, Pengyuan'
'Huang, Chenli'
'Pan, Changwang'
'Fang, Hongyun'
'Akasaka, Takeshi'
'Guldi, Dirk M.'
_publ_section_title
;
 Intermolecular packing and charge transfer in metallofullerene/porphyrin
 cocrystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02095K
_journal_year                    2019
_chemical_formula_moiety         'Y C82, C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum            'C130 H56 N4 Ni Y'
_chemical_formula_weight         1821.40
_chemical_name_common            'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_chemical_name_systematic        'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_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
;
2018-12-31 deposited with the CCDC.    2019-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3135(5)
_cell_length_b                   15.1618(4)
_cell_length_c                   19.8648(5)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.476
_cell_measurement_theta_min      2.323
_cell_volume                     7594.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68528
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.783
_diffrn_reflns_theta_min         0.945
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             3724
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     1377
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0691
_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)+(0.1278P)²+15.6868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8046
_reflns_number_total             9190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02095k2.cif
_cod_data_source_block           lb230
_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               7123342
_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   0.782
_shelx_estimated_absorpt_t_max   0.847
_exptl_absorpt_special_details   SADABS
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
Y1 Y 0.65877(18) 0.5943(2) 0.2337(3) 0.1157(19) Uani 0.2221 1 d . . P A 2
Y2 Y 0.6425(6) 0.5830(13) 0.1988(8) 0.347(12) Uani 0.1447 1 d . . P A 2
Y3 Y 0.65873(14) 0.6140(2) 0.21719(14) 0.0315(6) Uani 0.1331 1 d . . P A 2
Ni Ni 0.51890(2) 0.500000 0.41859(2) 0.01720(13) Uani 1 2 d S T P B 3
N1 N 0.46371(11) 0.500000 0.34345(13) 0.0206(5) Uani 1 2 d S T P B 3
N2 N 0.51995(7) 0.37051(12) 0.41718(8) 0.0201(4) Uani 1 1 d . . . B 3
N3 N 0.57649(10) 0.500000 0.49102(12) 0.0198(5) Uani 1 2 d S T P B 3
C106 C 0.7284(2) 1.000000 0.2330(2) 0.0537(11) Uani 1 2 d S T P C 3
H106 H 0.765148 1.000000 0.247443 0.064 Uiso 1 2 calc R U P C 3
C105 C 0.6918(2) 1.000000 0.2818(2) 0.0501(11) Uani 1 2 d S T P C 3
H105 H 0.703748 1.000000 0.328492 0.060 Uiso 1 2 calc R U P C 3
C104 C 0.6401(2) 1.000000 0.2621(3) 0.0565(12) Uani 1 2 d S T P C 3
H104 H 0.615192 1.000000 0.295251 0.068 Uiso 1 2 calc R U P C 3
C103 C 0.6220(3) 1.000000 0.1945(4) 0.085(2) Uani 1 2 d S T P C 3
H103 H 0.585109 1.000000 0.180708 0.102 Uiso 1 2 calc R U P C 3
C102 C 0.6603(3) 1.000000 0.1459(3) 0.082(2) Uani 1 2 d S T P C 3
H102 H 0.648707 1.000000 0.099109 0.099 Uiso 1 2 calc R U P C 3
C101 C 0.7131(3) 1.000000 0.1658(2) 0.0549(12) Uani 1 2 d S T P C 3
H101 H 0.738662 1.000000 0.133460 0.066 Uiso 1 2 calc R U P C 3
C100 C 0.72714(12) 0.3641(2) 0.56334(15) 0.0427(7) Uani 1 1 d . . . B 3
H10A H 0.752134 0.325768 0.590059 0.064 Uiso 1 1 calc R U . B 3
H10B H 0.745948 0.415944 0.548241 0.064 Uiso 1 1 calc R U . B 3
H10C H 0.711372 0.331591 0.523911 0.064 Uiso 1 1 calc R U . B 3
C99 C 0.68344(10) 0.39353(16) 0.60668(11) 0.0280(5) Uani 1 1 d . . . B 3
H99A H 0.664026 0.341046 0.620991 0.034 Uiso 1 1 calc R U . B 3
H99B H 0.699690 0.423104 0.647848 0.034 Uiso 1 1 calc R U . B 3
C98 C 0.64519(9) 0.45528(15) 0.56944(10) 0.0227(4) Uani 1 1 d . . . B 3
C97 C 0.60244(9) 0.42832(14) 0.52075(10) 0.0208(4) Uani 1 1 d . . . B 3
C96 C 0.59058(9) 0.34162(14) 0.50587(11) 0.0225(4) Uani 1 1 d . . . B 3
H96 H 0.610116 0.297398 0.531141 0.027 Uiso 1 1 calc R U . B 3
C95 C 0.55231(9) 0.31477(14) 0.45681(10) 0.0216(4) Uani 1 1 d . . . B 3
C94 C 0.62676(13) 0.1335(2) 0.44632(19) 0.0484(7) Uani 1 1 d . . . B 3
H94A H 0.622564 0.120406 0.397836 0.073 Uiso 1 1 calc R U . B 3
H94B H 0.644721 0.084138 0.470548 0.073 Uiso 1 1 calc R U . B 3
H94C H 0.647971 0.187213 0.454063 0.073 Uiso 1 1 calc R U . B 3
C93 C 0.57234(11) 0.14717(15) 0.47201(14) 0.0338(5) Uani 1 1 d . . . B 3
H93A H 0.551112 0.092811 0.463621 0.041 Uiso 1 1 calc R U . B 3
H93B H 0.576842 0.156892 0.521458 0.041 Uiso 1 1 calc R U . B 3
C92 C 0.54238(10) 0.22354(14) 0.43938(12) 0.0260(4) Uani 1 1 d . . . B 3
C91 C 0.50147(15) 0.1354(2) 0.28000(17) 0.0501(8) Uani 1 1 d . . . B 3
H91A H 0.484814 0.084241 0.256677 0.075 Uiso 1 1 calc R U . B 3
H91B H 0.539887 0.126229 0.286834 0.075 Uiso 1 1 calc R U . B 3
H91C H 0.494042 0.188453 0.252587 0.075 Uiso 1 1 calc R U . B 3
C90 C 0.47915(12) 0.14687(16) 0.34838(15) 0.0366(6) Uani 1 1 d . . . B 3
H90A H 0.440322 0.155760 0.341110 0.044 Uiso 1 1 calc R U . B 3
H90B H 0.485546 0.092196 0.375099 0.044 Uiso 1 1 calc R U . B 3
C89 C 0.50343(10) 0.22350(14) 0.38801(12) 0.0263(5) Uani 1 1 d . . . B 3
C88 C 0.48951(9) 0.31492(14) 0.37503(11) 0.0225(4) Uani 1 1 d . . . B 3
C87 C 0.45178(9) 0.34179(14) 0.32539(11) 0.0237(4) Uani 1 1 d . . . B 3
H87 H 0.432151 0.297631 0.300174 0.028 Uiso 1 1 calc R U . B 3
C86 C 0.44063(9) 0.42840(14) 0.30989(11) 0.0222(4) Uani 1 1 d . . . B 3
C85 C 0.40413(10) 0.45535(16) 0.25375(11) 0.0263(5) Uani 1 1 d . . . B 3
C84 C 0.37560(11) 0.39345(17) 0.20442(13) 0.0331(5) Uani 1 1 d . . . B 3
H84A H 0.346149 0.425494 0.179032 0.040 Uiso 1 1 calc R U . B 3
H84B H 0.359978 0.345083 0.229638 0.040 Uiso 1 1 calc R U . B 3
C83 C 0.41119(13) 0.3540(2) 0.15458(13) 0.0400(6) Uani 1 1 d . . . B 3
H83A H 0.390150 0.315677 0.122826 0.060 Uiso 1 1 calc R U . B 3
H83B H 0.439345 0.319419 0.179144 0.060 Uiso 1 1 calc R U . B 3
H83C H 0.427027 0.401510 0.129601 0.060 Uiso 1 1 calc R U . B 3
C1Z C 0.4788(5) 0.1391(10) 0.0731(5) 0.104(5) Uani 0.5 1 d G U P D -3
H1Z H 0.460118 0.139452 0.112539 0.125 Uiso 0.5 1 calc R U P D -3
C2Z C 0.4541(5) 0.1692(10) 0.0121(6) 0.209(9) Uani 0.5 1 d G U P D -3
H2Z H 0.418618 0.190130 0.009894 0.251 Uiso 0.5 1 calc R U P D -3
C3Z C 0.4814(7) 0.1687(11) -0.0457(5) 0.237(9) Uani 0.5 1 d G U P D -3
H3Z H 0.464532 0.189319 -0.087336 0.284 Uiso 0.5 1 calc R U P D -3
C4Z C 0.5333(6) 0.1382(12) -0.0424(6) 0.147(7) Uani 0.5 1 d G U P D -3
H4Z H 0.551946 0.137830 -0.081923 0.177 Uiso 0.5 1 calc R U P D -3
C5Z C 0.5580(4) 0.1081(8) 0.0185(8) 0.142(6) Uani 0.5 1 d G U P D -3
H5Z H 0.593447 0.087152 0.020721 0.170 Uiso 0.5 1 calc R U P D -3
C6Z C 0.5307(5) 0.1085(8) 0.0763(6) 0.135(5) Uani 0.5 1 d G U P D -3
H6Z H 0.547534 0.087962 0.117953 0.162 Uiso 0.5 1 calc R U P D -3
C61 C 0.8649(3) 0.500000 0.2336(7) 0.124(3) Uani 1 2 d DS TU P . .
C52 C 0.5670(2) 0.3406(4) 0.1763(4) 0.1020(19) Uani 1 1 d D U . . .
C11 C 0.5716(5) 0.500000 0.0433(6) 0.142(4) Uani 1 2 d DS TU P . .
C1 C 0.6494(8) 0.6192(9) 0.0098(8) 0.125(6) Uani 0.5 1 d D U P E -1
C2 C 0.6462(7) 0.5316(8) -0.0131(5) 0.156(4) Uani 0.5 1 d D U P E -1
C3 C 0.6973(6) 0.5138(9) -0.0187(4) 0.156(4) Uani 0.5 1 d D U P E -1
C4 C 0.7331(7) 0.5837(10) -0.0021(11) 0.165(5) Uani 0.5 1 d D U P E -1
C5 C 0.7000(8) 0.6511(11) 0.0185(9) 0.133(6) Uani 0.5 1 d D U P E -1
C6 C 0.7159(10) 0.7190(12) 0.0730(7) 0.106(5) Uani 0.5 1 d . U P E -1
C7 C 0.6836(9) 0.7508(17) 0.1107(9) 0.112(5) Uani 0.5 1 d D U P E -1
C8 C 0.6308(10) 0.718(2) 0.0953(11) 0.108(6) Uani 0.5 1 d D U P E -1
C9 C 0.6174(8) 0.6529(10) 0.0475(8) 0.093(5) Uani 0.5 1 d . U P E -1
C10 C 0.5740(5) 0.5894(6) 0.0622(6) 0.100(4) Uani 0.5 1 d D U P E -1
C12 C 0.6081(6) 0.4759(8) 0.0076(5) 0.128(5) Uani 0.5 1 d D U P E -1
C13 C 0.6206(7) 0.3838(10) 0.0207(9) 0.127(6) Uani 0.5 1 d D U P E -1
C14 C 0.6756(6) 0.3586(9) 0.0117(9) 0.096(4) Uani 0.5 1 d D U P E -1
C15 C 0.7101(5) 0.4262(8) -0.0065(8) 0.144(5) Uani 0.5 1 d D U P E -1
C16 C 0.7638(6) 0.4128(9) 0.0156(8) 0.148(4) Uani 0.5 1 d D U P E -1
C17 C 0.8011(6) 0.4801(10) 0.0461(6) 0.160(4) Uani 0.5 1 d D U P E -1
C18 C 0.7822(7) 0.5667(10) 0.0337(8) 0.168(5) Uani 0.5 1 d D U P E -1
C19 C 0.8052(7) 0.6316(10) 0.0808(7) 0.143(5) Uani 0.5 1 d D U P E -1
C20 C 0.7707(7) 0.7049(9) 0.0945(7) 0.108(4) Uani 0.5 1 d D U P E -1
C21 C 0.7859(7) 0.7320(15) 0.1641(9) 0.094(5) Uani 0.5 1 d D U P E -1
C22 C 0.7476(5) 0.7603(5) 0.2068(7) 0.085(3) Uani 0.5 1 d . U P E -1
C23 C 0.6905(7) 0.7725(8) 0.1813(6) 0.088(4) Uani 0.5 1 d D U P E -1
C24 C 0.6397(8) 0.7577(12) 0.2044(10) 0.123(5) Uani 0.5 1 d D U P E -1
C25 C 0.6061(8) 0.7097(12) 0.1571(13) 0.147(8) Uani 0.5 1 d D U P E -1
C27 C 0.5526(5) 0.5941(9) 0.1289(7) 0.098(4) Uani 0.5 1 d D U P E -1
C28 C 0.5380(3) 0.5085(12) 0.1494(6) 0.101(3) Uani 0.5 1 d D U P E -1
C29 C 0.5485(5) 0.4504(9) 0.0955(7) 0.100(4) Uani 0.5 1 d D U P E -1
C30 C 0.5613(6) 0.3724(9) 0.1095(7) 0.109(5) Uani 0.5 1 d D U P E -1
C31 C 0.5983(7) 0.3378(12) 0.0678(8) 0.112(6) Uani 0.5 1 d D U P E -1
C32 C 0.6268(7) 0.2751(16) 0.1069(8) 0.069(4) Uani 0.5 1 d D U P E -1
C33 C 0.6821(6) 0.2590(15) 0.0985(8) 0.101(5) Uani 0.5 1 d D U P E -1
C34 C 0.7107(6) 0.3006(10) 0.0493(7) 0.096(5) Uani 0.5 1 d D U P E -1
C35 C 0.7627(5) 0.3361(7) 0.0510(5) 0.092(3) Uani 0.5 1 d D U P E -1
C36 C 0.7964(6) 0.3152(12) 0.1085(7) 0.116(5) Uani 0.5 1 d D U P E -1
C37 C 0.8340(11) 0.3778(16) 0.1419(10) 0.133(6) Uani 0.5 1 d D U P E -1
C38 C 0.8399(5) 0.4575(11) 0.1022(9) 0.149(5) Uani 0.5 1 d D U P E -1
C39 C 0.8560(5) 0.5248(11) 0.1607(9) 0.145(6) Uani 0.5 1 d D U P E -1
C40 C 0.8427(9) 0.6121(14) 0.1391(10) 0.134(6) Uani 0.5 1 d D U P E -1
C41 C 0.8279(8) 0.6706(11) 0.1918(9) 0.099(5) Uani 0.5 1 d D U P E -1
C42 C 0.8304(5) 0.6506(8) 0.2608(8) 0.089(3) Uani 0.5 1 d . U P E -1
C43 C 0.7922(5) 0.6876(11) 0.2997(9) 0.089(4) Uani 0.5 1 d D U P E -1
C44 C 0.7484(8) 0.7399(8) 0.2752(8) 0.082(4) Uani 0.5 1 d D U P E -1
C45 C 0.7023(6) 0.7191(11) 0.3124(9) 0.080(4) Uani 0.5 1 d D U P E -1
C46 C 0.6472(7) 0.7283(14) 0.2760(10) 0.142(6) Uani 0.5 1 d D U P E -1
C47 C 0.6197(8) 0.6597(11) 0.3129(9) 0.134(5) Uani 0.5 1 d D U P E -1
C48 C 0.5800(9) 0.6388(12) 0.2553(11) 0.149(7) Uani 0.5 1 d D U P E -1
C49 C 0.5624(4) 0.5495(9) 0.2660(6) 0.092(3) Uani 0.5 1 d D U P E -1
C50 C 0.5455(4) 0.4765(9) 0.2143(6) 0.085(4) Uani 0.5 1 d . U P E -1
C51 C 0.5606(4) 0.3889(9) 0.2332(6) 0.077(3) Uani 0.5 1 d D U P E -1
C53 C 0.6015(5) 0.2704(8) 0.1678(7) 0.093(4) Uani 0.5 1 d D U P E -1
C54 C 0.6346(6) 0.2559(10) 0.2236(6) 0.118(5) Uani 0.5 1 d D U P E -1
C55 C 0.6884(6) 0.2305(6) 0.2183(6) 0.104(4) Uani 0.5 1 d D U P E -1
C56 C 0.7176(5) 0.2332(5) 0.1570(6) 0.101(4) Uani 0.5 1 d D U P E -1
C57 C 0.7712(7) 0.2628(13) 0.1582(8) 0.098(5) Uani 0.5 1 d D U P E -1
C58 C 0.8006(5) 0.2845(6) 0.2231(6) 0.087(3) Uani 0.5 1 d D U P E -1
C59 C 0.8404(7) 0.3516(12) 0.2120(10) 0.098(5) Uani 0.5 1 d D U P E -1
C60 C 0.8518(7) 0.4106(8) 0.2596(9) 0.111(5) Uani 0.5 1 d D U P E -1
C62 C 0.8482(6) 0.5634(9) 0.2864(8) 0.105(5) Uani 0.5 1 d D U P E -1
C63 C 0.8246(5) 0.5129(11) 0.3418(7) 0.134(5) Uani 0.5 1 d D U P E -1
C64 C 0.7854(7) 0.5356(9) 0.3747(6) 0.106(4) Uani 0.5 1 d . U P E -1
C65 C 0.7755(7) 0.6316(12) 0.3537(8) 0.096(5) Uani 0.5 1 d D U P E -1
C66 C 0.7212(7) 0.6527(13) 0.3619(10) 0.091(5) Uani 0.5 1 d D U P E -1
C67 C 0.6802(10) 0.5840(13) 0.3776(10) 0.116(5) Uani 0.5 1 d . U P E -1
C68 C 0.6308(9) 0.5782(15) 0.3500(10) 0.132(6) Uani 0.5 1 d D U P E -1
C69 C 0.5932(4) 0.5123(13) 0.3224(5) 0.109(4) Uani 0.5 1 d D U P E -1
C70 C 0.6140(6) 0.4278(12) 0.3379(9) 0.122(5) Uani 0.5 1 d D U P E -1
C71 C 0.5953(6) 0.3646(12) 0.2902(6) 0.117(5) Uani 0.5 1 d D U P E -1
C72 C 0.6300(6) 0.2946(11) 0.2858(6) 0.104(5) Uani 0.5 1 d D U P E -1
C73 C 0.6831(6) 0.2935(13) 0.3190(9) 0.092(5) Uani 0.5 1 d D U P E -1
C74 C 0.7169(6) 0.2541(7) 0.2769(7) 0.078(3) Uani 0.5 1 d D U P E -1
C75 C 0.7741(7) 0.2818(9) 0.2784(8) 0.068(3) Uani 0.5 1 d . U P E -1
C76 C 0.7919(7) 0.3537(13) 0.3324(9) 0.086(4) Uani 0.5 1 d . U P E -1
C77 C 0.8266(5) 0.4148(8) 0.3259(7) 0.101(4) Uani 0.5 1 d D U P E -1
C78 C 0.7513(6) 0.3857(7) 0.3729(5) 0.074(3) Uani 0.5 1 d D U P E -1
C79 C 0.7451(5) 0.4756(6) 0.3936(3) 0.087(4) Uani 0.5 1 d D U P E -1
C80 C 0.6912(5) 0.4970(12) 0.3937(3) 0.110(3) Uani 0.5 1 d D U P E -1
C81 C 0.6633(5) 0.4200(11) 0.3767(8) 0.094(5) Uani 0.5 1 d D U P E -1
C82 C 0.7003(6) 0.3516(11) 0.3636(10) 0.085(4) Uani 0.5 1 d D U P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 '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 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3436 0.9622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.1694 3.0922 '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
Y2 Y1 C52 49.0(8) . 6_565
C52 Y1 Y2 98.3(5) 6_565 6_565
C52 Y1 Y1 111.55(18) 6_565 6_565
C52 Y1 Y3 109.2(2) 6_565 6_565
Y3 Y2 Y1 33.8(10) . .
Y3 Y2 C52 102.0(11) . 6_565
Y1 Y2 C52 115.6(11) . 6_565
C52 Y2 Y2 121.0(6) 6_565 6_565
C52 Y2 Y1 130.5(10) 6_565 6_565
C52 Y2 Y3 129.5(9) 6_565 6_565
Y2 Y3 C52 61.9(8) . 6_565
C52 Y3 Y2 96.9(4) 6_565 6_565
C52 Y3 Y1 107.5(2) 6_565 6_565
C52 Y3 Y3 106.02(18) 6_565 6_565
N1 Ni N3 177.52(10) . .
N1 Ni N2 89.93(5) . .
N3 Ni N2 90.02(5) . .
N2 Ni N2 177.65(10) 6_565 .
C86 N1 C86 104.1(3) 6_565 .
C86 N1 Ni 127.93(13) 6_565 .
C86 N1 Ni 127.93(13) . .
C88 N2 C95 104.21(18) . .
C88 N2 Ni 127.86(14) . .
C95 N2 Ni 127.90(14) . .
C97 N3 C97 104.3(3) 6_565 .
C97 N3 Ni 127.77(12) 6_565 .
C97 N3 Ni 127.77(13) . .
C101 C106 C105 122.3(6) . .
C101 C106 H106 118.8 . .
C105 C106 H106 118.8 . .
C104 C105 C106 119.3(5) . .
C104 C105 H105 120.3 . .
C106 C105 H105 120.3 . .
C105 C104 C103 121.2(6) . .
C105 C104 H104 119.4 . .
C103 C104 H104 119.4 . .
C104 C103 C102 118.2(6) . .
C104 C103 H103 120.9 . .
C102 C103 H103 120.9 . .
C101 C102 C103 120.8(5) . .
C101 C102 H102 119.6 . .
C103 C102 H102 119.6 . .
C106 C101 C102 118.2(5) . .
C106 C101 H101 120.9 . .
C102 C101 H101 120.9 . .
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 . .
C98 C99 C100 111.97(19) . .
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 . .
C98 C98 C97 106.43(12) 6_565 .
C98 C98 C99 128.77(13) 6_565 .
C97 C98 C99 124.6(2) . .
C96 C97 N3 125.2(2) . .
C96 C97 C98 123.4(2) . .
N3 C97 C98 111.4(2) . .
C95 C96 C97 124.2(2) . .
C95 C96 H96 117.9 . .
C97 C96 H96 117.9 . .
C96 C95 N2 124.84(19) . .
C96 C95 C92 123.5(2) . .
N2 C95 C92 111.68(19) . .
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 . .
C92 C93 C94 113.4(2) . .
C92 C93 H93A 108.9 . .
C94 C93 H93A 108.9 . .
C92 C93 H93B 108.9 . .
C94 C93 H93B 108.9 . .
H93A C93 H93B 107.7 . .
C89 C92 C95 106.32(19) . .
C89 C92 C93 129.2(2) . .
C95 C92 C93 124.5(2) . .
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 C90 C91 112.8(2) . .
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 . .
C92 C89 C88 106.45(19) . .
C92 C89 C90 129.1(2) . .
C88 C89 C90 124.4(2) . .
C87 C88 N2 124.93(19) . .
C87 C88 C89 123.7(2) . .
N2 C88 C89 111.33(19) . .
C86 C87 C88 124.2(2) . .
C86 C87 H87 117.9 . .
C88 C87 H87 117.9 . .
C87 C86 N1 125.1(2) . .
C87 C86 C85 123.3(2) . .
N1 C86 C85 111.5(2) . .
C85 C85 C86 106.45(13) 6_565 .
C85 C85 C84 128.85(13) 6_565 .
C86 C85 C84 124.6(2) . .
C85 C84 C83 113.2(2) . .
C85 C84 H84A 108.9 . .
C83 C84 H84A 108.9 . .
C85 C84 H84B 108.9 . .
C83 C84 H84B 108.9 . .
H84A C84 H84B 107.7 . .
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 . .
C2Z C1Z C6Z 120.0 . .
C2Z C1Z H1Z 120.0 . .
C6Z C1Z H1Z 120.0 . .
C1Z C2Z C3Z 120.0 . .
C1Z C2Z H2Z 120.0 . .
C3Z C2Z H2Z 120.0 . .
C4Z C3Z C2Z 120.0 . .
C4Z C3Z H3Z 120.0 . .
C2Z C3Z H3Z 120.0 . .
C3Z C4Z C5Z 120.0 . .
C3Z C4Z H4Z 120.0 . .
C5Z C4Z H4Z 120.0 . .
C4Z C5Z C6Z 120.0 . .
C4Z C5Z H5Z 120.0 . .
C6Z C5Z H5Z 120.0 . .
C5Z C6Z C1Z 120.0 . .
C5Z C6Z H6Z 120.0 . .
C1Z C6Z H6Z 120.0 . .
C39 C61 C60 122.9(11) . .
C39 C61 C62 119.0(9) . .
C60 C61 C62 104.6(10) . .
C51 C52 C53 128.8(10) . .
C51 C52 C30 125.9(10) . .
C53 C52 C30 99.2(9) . .
C51 C52 Y2 73.7(6) . 6_565
C53 C52 Y2 83.5(9) . 6_565
C30 C52 Y2 91.5(7) . 6_565
C51 C52 Y3 75.9(4) . 6_565
C53 C52 Y3 71.0(6) . 6_565
C30 C52 Y3 103.2(6) . 6_565
C51 C52 Y1 67.2(4) . 6_565
C53 C52 Y1 78.7(6) . 6_565
C30 C52 Y1 106.7(6) . 6_565
C12 C11 C10 114.3(12) . .
C12 C11 C29 127.8(8) . .
C10 C11 C29 108.7(10) . .
C9 C1 C5 115.3(14) . .
C9 C1 C2 123.8(14) . .
C5 C1 C2 113.7(13) . .
C3 C2 C12 127.7(12) . .
C3 C2 C1 100.9(11) . .
C12 C2 C1 120.4(11) . .
C2 C3 C15 113.1(11) . .
C2 C3 C4 115.8(10) . .
C15 C3 C4 122.9(10) . .
C18 C4 C5 120.8(18) . .
C18 C4 C3 120.1(11) . .
C5 C4 C3 103.1(10) . .
C1 C5 C4 106.4(12) . .
C1 C5 C6 121.0(17) . .
C4 C5 C6 125(2) . .
C7 C6 C20 123.0(17) . .
C7 C6 C5 123(2) . .
C20 C6 C5 107.5(18) . .
C6 C7 C8 113(2) . .
C6 C7 C23 130(2) . .
C8 C7 C23 108.6(12) . .
C9 C8 C25 115(2) . .
C9 C8 C7 124(2) . .
C25 C8 C7 108.5(12) . .
C1 C9 C8 124.4(18) . .
C1 C9 C10 111.9(14) . .
C8 C9 C10 117.3(19) . .
C11 C10 C27 106.0(9) . .
C11 C10 C9 125.3(14) . .
C27 C10 C9 118.3(11) . .
C11 C12 C2 123.8(10) . .
C11 C12 C13 109.6(11) . .
C2 C12 C13 119.9(12) . .
C31 C13 C12 122.1(16) . .
C31 C13 C14 114.5(15) . .
C12 C13 C14 115.0(12) . .
C15 C14 C34 102.4(10) . .
C15 C14 C13 117.1(11) . .
C34 C14 C13 130.9(14) . .
C3 C15 C16 113.5(10) . .
C3 C15 C14 127.0(11) . .
C16 C15 C14 114.5(10) . .
C35 C16 C15 102.9(10) . .
C35 C16 C17 114.6(13) . .
C15 C16 C17 126.3(11) . .
C18 C17 C38 123.2(13) . .
C18 C17 C16 112.0(10) . .
C38 C17 C16 120.8(13) . .
C4 C18 C17 122.2(12) . .
C4 C18 C19 119.5(16) . .
C17 C18 C19 114.1(13) . .
C18 C19 C20 115.3(15) . .
C18 C19 C40 124.9(14) . .
C20 C19 C40 111.5(11) . .
C6 C20 C19 129.8(15) . .
C6 C20 C21 114.2(15) . .
C19 C20 C21 106.1(11) . .
C22 C21 C20 121.0(15) . .
C22 C21 C41 118.5(17) . .
C20 C21 C41 107.2(11) . .
C44 C22 C21 124.5(14) . .
C44 C22 C23 106.7(13) . .
C21 C22 C23 121.9(12) . .
C24 C23 C7 104.0(12) . .
C24 C23 C22 138.1(13) . .
C7 C23 C22 109.5(14) . .
C25 C24 C23 112.1(12) . .
C25 C24 C46 120.1(17) . .
C23 C24 C46 108.2(14) . .
C24 C25 C8 104.0(12) . .
C28 C27 C10 109.8(10) . .
C50 C28 C27 125.1(13) . .
C50 C28 C29 117.7(14) . .
C27 C28 C29 106.2(10) . .
C30 C29 C28 118.6(15) . .
C30 C29 C11 122.4(13) . .
C28 C29 C11 109.2(10) . .
C29 C30 C31 113.4(15) . .
C29 C30 C52 122.4(14) . .
C31 C30 C52 114.2(11) . .
C13 C31 C32 121.3(17) . .
C13 C31 C30 124.3(17) . .
C32 C31 C30 105.5(11) . .
C31 C32 C53 105.0(10) . .
C31 C32 C33 120.8(16) . .
C53 C32 C33 127.1(13) . .
C34 C33 C32 124.3(15) . .
C34 C33 C56 110.6(13) . .
C32 C33 C56 119.3(13) . .
C14 C34 C33 107.8(13) . .
C14 C34 C35 108.3(10) . .
C33 C34 C35 133.0(12) . .
C16 C35 C36 125.2(13) . .
C16 C35 C34 111.8(10) . .
C36 C35 C34 115.6(12) . .
C35 C36 C57 113.8(13) . .
C35 C36 C37 123.3(17) . .
C57 C36 C37 110.7(11) . .
C59 C37 C38 137.9(18) . .
C59 C37 C36 105.8(12) . .
C38 C37 C36 112.8(17) . .
C37 C38 C17 120.8(15) . .
C37 C38 C39 99.8(14) . .
C17 C38 C39 121.6(13) . .
C40 C39 C61 122.5(14) . .
C40 C39 C38 110.0(14) . .
C61 C39 C38 124.1(13) . .
C39 C40 C41 115.0(18) . .
C39 C40 C19 123.2(16) . .
C41 C40 C19 104.9(11) . .
C42 C41 C40 125.7(16) . .
C42 C41 C21 118.0(16) . .
C40 C41 C21 109.9(11) . .
C41 C42 C43 118.5(15) . .
C41 C42 C62 121.3(14) . .
C43 C42 C62 111.8(15) . .
C42 C43 C44 126.2(17) . .
C42 C43 C65 115.4(17) . .
C44 C43 C65 108.1(10) . .
C22 C44 C43 113.9(16) . .
C22 C44 C45 126.6(16) . .
C43 C44 C45 109.9(10) . .
C66 C45 C44 105.0(10) . .
C66 C45 C46 128.1(15) . .
C44 C45 C46 118.4(16) . .
C47 C46 C24 131.1(18) . .
C47 C46 C45 98.7(15) . .
C24 C46 C45 121.2(16) . .
C68 C47 C46 140.4(18) . .
C68 C47 C48 107.3(11) . .
C46 C47 C48 94.8(16) . .
C49 C48 C47 106.3(11) . .
C69 C49 C48 109.4(11) . .
C69 C49 C50 109.9(11) . .
C48 C49 C50 130.0(12) . .
C28 C50 C51 126.1(12) . .
C28 C50 C49 112.2(12) . .
C51 C50 C49 116.1(10) . .
C52 C51 C71 114.2(10) . .
C52 C51 C50 109.2(10) . .
C71 C51 C50 125.9(11) . .
C54 C53 C52 112.0(12) . .
C54 C53 C32 114.5(12) . .
C52 C53 C32 113.5(10) . .
C53 C54 C72 124.8(13) . .
C53 C54 C55 120.7(10) . .
C72 C54 C55 109.7(10) . .
C74 C55 C54 107.5(10) . .
C74 C55 C56 115.6(11) . .
C54 C55 C56 127.0(10) . .
C57 C56 C33 116.6(12) . .
C57 C56 C55 122.6(11) . .
C33 C56 C55 110.2(11) . .
C56 C57 C36 129.3(13) . .
C56 C57 C58 119.5(13) . .
C36 C57 C58 104.7(10) . .
C75 C58 C59 123.1(14) . .
C75 C58 C57 117.6(14) . .
C59 C58 C57 109.1(10) . .
C60 C59 C37 120.3(17) . .
C60 C59 C58 118.5(16) . .
C37 C59 C58 108.4(11) . .
C59 C60 C61 114.2(14) . .
C59 C60 C77 124.8(14) . .
C61 C60 C77 112.7(10) . .
C42 C62 C63 125.4(13) . .
C42 C62 C61 115.2(12) . .
C63 C62 C61 109.7(10) . .
C64 C63 C62 127.6(14) . .
C64 C63 C77 114.3(13) . .
C62 C63 C77 108.8(10) . .
C63 C64 C79 124.0(12) . .
C63 C64 C65 103.5(16) . .
C79 C64 C65 124.7(13) . .
C66 C65 C43 107.2(10) . .
C66 C65 C64 108.5(17) . .
C43 C65 C64 134.7(16) . .
C65 C66 C45 109.8(11) . .
C65 C66 C67 123.3(18) . .
C45 C66 C67 114.9(17) . .
C68 C67 C80 101.3(18) . .
C68 C67 C66 127(2) . .
C80 C67 C66 125(2) . .
C67 C68 C47 106.6(19) . .
C67 C68 C69 140.0(19) . .
C47 C68 C69 107.6(11) . .
C70 C69 C49 134.5(12) . .
C70 C69 C68 108.8(12) . .
C49 C69 C68 108.6(11) . .
C71 C70 C69 112.1(15) . .
C71 C70 C81 122.8(15) . .
C69 C70 C81 119.4(13) . .
C72 C71 C70 112.9(14) . .
C72 C71 C51 120.0(11) . .
C70 C71 C51 120.7(15) . .
C54 C72 C71 119.1(12) . .
C54 C72 C73 104.7(10) . .
C71 C72 C73 123.4(12) . .
C82 C73 C74 121.2(14) . .
C82 C73 C72 123.1(15) . .
C74 C73 C72 109.2(10) . .
C55 C74 C73 108.8(11) . .
C55 C74 C75 121.7(14) . .
C73 C74 C75 120.9(13) . .
C58 C75 C74 122.9(16) . .
C58 C75 C76 114.0(16) . .
C74 C75 C76 115.1(13) . .
C77 C76 C78 109.9(17) . .
C77 C76 C75 126.0(17) . .
C78 C76 C75 116.0(16) . .
C76 C77 C60 113.5(13) . .
C76 C77 C63 130.1(13) . .
C60 C77 C63 104.2(9) . .
C82 C78 C79 105.6(10) . .
C82 C78 C76 120.0(14) . .
C79 C78 C76 125.4(14) . .
C80 C79 C78 110.5(11) . .
C80 C79 C64 124.4(10) . .
C78 C79 C64 115.3(9) . .
C67 C80 C81 131.1(15) . .
C67 C80 C79 113.4(14) . .
C81 C80 C79 106.2(12) . .
C80 C81 C70 118.0(14) . .
C80 C81 C82 109.0(11) . .
C70 C81 C82 121.3(14) . .
C73 C82 C78 126.6(14) . .
C73 C82 C81 115.4(16) . .
C78 C82 C81 108.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Y2 0.79(2) .
Y1 C52 2.685(8) 6_565
Y1 Y2 2.798(17) 6_565
Y1 Y1 2.860(7) 6_565
Y1 Y3 3.176(4) 6_565
Y2 Y3 0.71(2) .
Y2 C52 2.245(10) 6_565
Y2 Y2 2.52(4) 6_565
Y2 Y3 3.034(17) 6_565
Y3 C52 2.489(7) 6_565
Y3 Y3 3.458(6) 6_565
Ni N1 1.953(3) .
Ni N3 1.956(3) .
Ni N2 1.9637(18) 6_565
Ni N2 1.9637(18) .
N1 C86 1.377(3) 6_565
N1 C86 1.377(3) .
N2 C88 1.375(3) .
N2 C95 1.375(3) .
N3 C97 1.376(3) 6_565
N3 C97 1.376(3) .
C106 C101 1.358(7) .
C106 C105 1.396(7) .
C106 H106 0.9500 .
C105 C104 1.334(8) .
C105 H105 0.9500 .
C104 C103 1.381(8) .
C104 H104 0.9500 .
C103 C102 1.426(11) .
C103 H103 0.9500 .
C102 C101 1.362(10) .
C102 H102 0.9500 .
C101 H101 0.9500 .
C100 C99 1.527(4) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C99 C98 1.495(3) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C98 C98 1.356(5) 6_565
C98 C97 1.446(3) .
C97 C96 1.375(3) .
C96 C95 1.374(3) .
C96 H96 0.9500 .
C95 C92 1.443(3) .
C94 C93 1.525(4) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C93 C92 1.500(3) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C92 C89 1.355(4) .
C91 C90 1.526(4) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C90 C89 1.504(3) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C89 C88 1.448(3) .
C88 C87 1.373(3) .
C87 C86 1.372(3) .
C87 H87 0.9500 .
C86 C85 1.443(3) .
C85 C85 1.354(5) 6_565
C85 C84 1.496(3) .
C84 C83 1.518(4) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C1Z C2Z 1.3900 .
C1Z C6Z 1.3900 .
C1Z H1Z 0.9500 .
C2Z C3Z 1.3900 .
C2Z H2Z 0.9500 .
C3Z C4Z 1.3900 .
C3Z H3Z 0.9500 .
C4Z C5Z 1.3900 .
C4Z H4Z 0.9500 .
C5Z C6Z 1.3900 .
C5Z H5Z 0.9500 .
C6Z H6Z 0.9500 .
C61 C39 1.49(2) .
C61 C60 1.498(13) .
C61 C62 1.511(14) .
C52 C51 1.369(11) .
C52 C53 1.398(11) .
C52 C30 1.407(13) .
C11 C12 1.267(19) .
C11 C10 1.406(10) .
C11 C29 1.447(13) .
C1 C9 1.26(3) .
C1 C5 1.368(16) .
C1 C2 1.405(14) .
C2 C3 1.336(12) .
C2 C12 1.372(14) .
C3 C15 1.383(15) .
C3 C4 1.415(12) .
C4 C18 1.400(16) .
C4 C5 1.403(15) .
C5 C6 1.52(2) .
C6 C7 1.25(3) .
C6 C20 1.43(3) .
C7 C8 1.434(17) .
C7 C23 1.436(16) .
C8 C9 1.39(2) .
C8 C25 1.431(17) .
C9 C10 1.510(19) .
C10 C27 1.477(15) .
C12 C13 1.450(16) .
C13 C31 1.33(2) .
C13 C14 1.471(17) .
C14 C15 1.413(11) .
C14 C34 1.415(14) .
C15 C16 1.406(12) .
C16 C35 1.361(13) .
C16 C17 1.484(16) .
C17 C18 1.412(16) .
C17 C38 1.460(16) .
C18 C19 1.446(16) .
C19 C20 1.454(15) .
C19 C40 1.461(13) .
C20 C21 1.462(15) .
C21 C22 1.41(2) .
C21 C41 1.481(16) .
C22 C44 1.393(19) .
C22 C23 1.50(2) .
C23 C24 1.421(16) .
C24 C25 1.413(17) .
C24 C46 1.488(15) .
C27 C28 1.418(15) .
C28 C50 1.374(17) .
C28 C29 1.429(13) .
C29 C30 1.25(2) .
C30 C31 1.404(15) .
C31 C32 1.389(15) .
C32 C53 1.419(11) .
C32 C33 1.444(16) .
C33 C34 1.415(17) .
C33 C56 1.459(14) .
C34 C35 1.420(12) .
C35 C36 1.400(15) .
C36 C57 1.458(12) .
C36 C37 1.461(16) .
C37 C59 1.445(16) .
C37 C38 1.46(3) .
C38 C39 1.573(16) .
C39 C40 1.424(19) .
C40 C41 1.446(15) .
C41 C42 1.40(2) .
C42 C43 1.408(19) .
C42 C62 1.47(2) .
C43 C44 1.414(14) .
C43 C65 1.460(15) .
C44 C45 1.468(15) .
C45 C66 1.458(16) .
C45 C46 1.520(16) .
C46 C47 1.481(15) .
C47 C68 1.453(17) .
C47 C48 1.489(16) .
C48 C49 1.448(16) .
C49 C69 1.422(15) .
C49 C50 1.545(16) .
C50 C51 1.424(19) .
C51 C71 1.419(16) .
C53 C54 1.348(15) .
C54 C72 1.382(11) .
C54 C55 1.429(12) .
C55 C74 1.362(13) .
C55 C56 1.478(15) .
C56 C57 1.426(16) .
C57 C58 1.468(14) .
C58 C75 1.34(2) .
C58 C59 1.462(15) .
C59 C60 1.32(2) .
C60 C77 1.514(15) .
C62 C63 1.507(14) .
C63 C64 1.282(19) .
C63 C77 1.522(15) .
C64 C79 1.442(17) .
C64 C65 1.53(2) .
C65 C66 1.433(15) .
C66 C67 1.52(3) .
C67 C68 1.32(3) .
C67 C80 1.38(2) .
C68 C69 1.455(16) .
C69 C70 1.409(14) .
C70 C71 1.401(14) .
C70 C81 1.412(13) .
C71 C72 1.384(17) .
C72 C73 1.445(15) .
C73 C82 1.30(2) .
C73 C74 1.382(14) .
C74 C75 1.51(2) .
C75 C76 1.57(2) .
C76 C77 1.29(2) .
C76 C78 1.44(2) .
C78 C82 1.387(14) .
C78 C79 1.436(12) .
C79 C80 1.402(13) .
C80 C81 1.390(14) .
C81 C82 1.437(14) .
