# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lb230
_database_code_depnum_ccdc_archive 'CCDC 1876677'
loop_
_audit_author_name
_audit_author_address
'Lipiao Bao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;
_vrf_PLAT308_lb230               
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Y1 Check
RESPONSE: This is an endohedral Y atom.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_chemical_name_common            'Y@C2v(9)-C82 Ni(OEP) 2(C6H6)'
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'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'

_cell_length_a                   25.3135(5)
_cell_length_b                   15.1618(4)
_cell_length_c                   19.8648(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.0350(10)
_cell_angle_gamma                90
_cell_volume                     7594.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9259
_cell_measurement_theta_min      2.323
_cell_measurement_theta_max      26.476

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             3724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6525
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SSRF, Beamline B17B1'
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68528
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.945
_diffrn_reflns_theta_max         25.783
_diffrn_reflns_theta_full        23.048
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             9190
_reflns_number_gt                8046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1278P)²+15.6868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9190
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     1377
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         1.295
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.085

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 1888173'
loop_
_audit_author_name
_audit_author_address
'Lipiao Bao'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2018-12-31 deposited with the CCDC.	2019-04-26 downloaded from the CCDC.
;
_vrf_PLAT307_sad                 
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) Y1 Check
RESPONSE: This is an endohedral Y atom.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Y@C2v(9)-C82-Ni(OEP)
_chemical_name_common            Y@C2v(9)-C82-Ni(OEP)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C256 H106 N8 Ni2 S4 Y2'
_chemical_formula_weight         3716.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'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'

_cell_length_a                   26.7012(15)
_cell_length_b                   17.2044(10)
_cell_length_c                   17.8379(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.076(2)
_cell_angle_gamma                90
_cell_volume                     7833.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.88

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.099
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker D8 quest'
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58599
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.652
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7691
_reflns_number_gt                4881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1923P)²+53.5859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7691
_refine_ls_number_parameters     999
_refine_ls_number_restraints     3934
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1346
_refine_ls_wR_factor_ref         0.3993
_refine_ls_wR_factor_gt          0.3585
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.2382(8) 1.000000 0.2803(11) 0.174(6) Uiso 0.1657 2 d S . P A 2
Y3 Y 0.2716(7) 1.0321(10) 0.1432(15) 0.150(9) Uani 0.1163 1 d . . P B -4
Y4 Y 0.2666(5) 0.9364(8) 0.1519(6) 0.032(3) Uani 0.0716 1 d . . P A -2
Y2 Y 0.2601(2) 0.9161(3) 0.1890(5) 0.109(2) Uani 0.2293 1 d . . P C -3
C1 C 0.1192(12) 1.000000 -0.0680(13) 0.177(8) Uani 1 2 d S TU P D 1
C43 C 0.3400(7) 0.9808(11) 0.0949(12) 0.104(7) Uani 0.5 1 d D U P D -1
C2 C 0.0892(13) 0.945(2) -0.0370(19) 0.138(5) Uani 0.5 1 d D U P D -1
C3 C 0.1036(9) 0.8616(16) -0.0085(12) 0.098(6) Uani 0.5 1 d . U P D -1
C4 C 0.1441(9) 0.8475(17) -0.0225(15) 0.120(7) Uani 0.5 1 d D U P D -1
C5 C 0.1705(8) 0.9056(13) -0.0587(11) 0.121(6) Uani 0.5 1 d D U P D -1
C6 C 0.1637(11) 0.9870(16) -0.0757(13) 0.176(8) Uani 0.5 1 d D U P D -1
C7 C 0.2058(10) 1.0445(13) -0.0649(10) 0.141(7) Uani 0.5 1 d D U P D -1
C8 C 0.2035(10) 1.1235(16) -0.0302(17) 0.142(5) Uani 0.5 1 d D U P D -1
C9 C 0.1538(12) 1.148(2) -0.020(2) 0.162(9) Uani 0.5 1 d D U P D -1
C10 C 0.1159(11) 1.0866(17) -0.0462(15) 0.138(5) Uani 0.5 1 d D U P D -1
C11 C 0.0786(8) 1.0770(14) 0.0020(14) 0.151(9) Uani 0.5 1 d D U P D -1
C12 C 0.0666(7) 0.9962(19) 0.0090(14) 0.144(7) Uani 0.5 1 d D U P D -1
C13 C 0.0524(8) 0.9610(13) 0.0737(16) 0.145(8) Uani 0.5 1 d D U P D -1
C14 C 0.0625(10) 0.8815(16) 0.1009(15) 0.120(7) Uani 0.5 1 d D U P D -1
C15 C 0.0868(11) 0.8424(16) 0.0488(14) 0.126(8) Uani 0.5 1 d D U P D -1
C16 C 0.1220(10) 0.7881(16) 0.0992(12) 0.103(7) Uani 0.5 1 d D U P D -1
C17 C 0.1759(13) 0.7632(18) 0.0975(16) 0.115(7) Uani 0.5 1 d D U P D -1
C18 C 0.1873(10) 0.7998(13) 0.0251(13) 0.123(7) Uani 0.5 1 d D U P D -1
C19 C 0.2345(10) 0.8287(16) 0.0175(14) 0.140(7) Uani 0.5 1 d D U P D -1
C20 C 0.2257(10) 0.8877(15) -0.0422(17) 0.142(5) Uani 0.5 1 d D U P D -1
C21 C 0.2697(11) 0.9373(17) -0.008(2) 0.155(8) Uani 0.5 1 d D U P D -1
C22 C 0.2599(10) 1.0174(13) -0.0310(14) 0.145(7) Uani 0.5 1 d D U P D -1
C23 C 0.2921(10) 1.0799(17) 0.0193(14) 0.141(7) Uani 0.5 1 d D U P D -1
C24 C 0.2577(10) 1.1442(15) 0.0127(15) 0.142(5) Uani 0.5 1 d D U P D -1
C25 C 0.2533(10) 1.1915(14) 0.0790(15) 0.160(8) Uani 0.5 1 d D U P D -1
C26 C 0.2047(8) 1.2212(12) 0.0886(14) 0.111(6) Uani 0.5 1 d D U P D -1
C27 C 0.1513(9) 1.1987(11) 0.0428(12) 0.110(6) Uani 0.5 1 d D U P D -1
C28 C 0.1156(10) 1.1874(16) 0.0870(16) 0.133(9) Uani 0.5 1 d D U P D -1
C29 C 0.0773(9) 1.1247(12) 0.0673(12) 0.133(9) Uani 0.5 1 d D U P D -1
C30 C 0.0646(10) 1.0962(15) 0.1372(14) 0.124(8) Uani 0.5 1 d D U P D -1
C31 C 0.0511(7) 1.0153(16) 0.1389(14) 0.132(7) Uani 0.5 1 d D U P D -1
C32 C 0.0660(6) 0.9887(16) 0.2192(13) 0.128(6) Uani 0.5 1 d D U P D -1
C33 C 0.0895(9) 0.9067(14) 0.2480(13) 0.130(7) Uani 0.5 1 d D U P D -1
C34 C 0.0843(8) 0.8581(11) 0.1794(11) 0.093(5) Uani 0.5 1 d D U P D -1
C35 C 0.1244(8) 0.8000(13) 0.1800(10) 0.097(6) Uani 0.5 1 d D U P D -1
C36 C 0.1680(10) 0.7925(13) 0.2498(11) 0.117(6) Uani 0.5 1 d D U P D -1
C37 C 0.2060(8) 0.7652(12) 0.2302(11) 0.088(5) Uani 0.5 1 d D U P D -1
C38 C 0.2199(7) 0.7587(12) 0.1588(12) 0.086(5) Uani 0.5 1 d D U P D -1
C39 C 0.2706(7) 0.7747(10) 0.1685(11) 0.080(5) Uani 0.5 1 d D U P D -1
C40 C 0.2834(9) 0.8029(13) 0.1040(13) 0.113(7) Uani 0.5 1 d D U P D -1
C41 C 0.3200(9) 0.8563(10) 0.1148(12) 0.108(6) Uani 0.5 1 d D U P D -1
C42 C 0.3135(11) 0.9129(14) 0.0563(12) 0.127(7) Uani 0.5 1 d D U P D -1
C44 C 0.3316(13) 1.0709(19) 0.0957(17) 0.148(8) Uani 0.5 1 d D U P D -1
C45 C 0.3318(12) 1.1230(18) 0.1577(19) 0.148(9) Uani 0.5 1 d D U P D -1
C46 C 0.2964(10) 1.1881(15) 0.1520(16) 0.156(9) Uani 0.5 1 d D U P D -1
C47 C 0.2832(11) 1.206(3) 0.2241(16) 0.153(10) Uani 0.5 1 d D U P D -1
C48 C 0.2334(9) 1.2318(19) 0.2318(15) 0.178(10) Uani 0.5 1 d D U P D -1
C49 C 0.1930(9) 1.2323(17) 0.1629(14) 0.162(9) Uani 0.5 1 d D U P D -1
C50 C 0.1404(10) 1.2156(16) 0.1646(14) 0.124(8) Uani 0.5 1 d D U P D -1
C51 C 0.1249(9) 1.1817(12) 0.2288(13) 0.143(8) Uani 0.5 1 d D U P D -1
C52 C 0.0849(12) 1.1223(14) 0.2160(16) 0.137(8) Uani 0.5 1 d D U P D -1
C53 C 0.0878(10) 1.0534(14) 0.2677(13) 0.138(5) Uani 0.5 1 d D U P D -1
C54 C 0.1303(9) 1.0491(12) 0.3304(14) 0.150(7) Uani 0.5 1 d D U P D -1
C55 C 0.1474(8) 0.9753(11) 0.3610(13) 0.135(7) Uani 0.5 1 d D U P D -1
C56 C 0.1302(8) 0.9018(11) 0.3152(13) 0.123(7) Uani 0.5 1 d D U P D -1
C57 C 0.1703(11) 0.8438(13) 0.3200(12) 0.105(6) Uani 0.5 1 d D U P D -1
C58 C 0.2211(9) 0.8633(13) 0.3678(14) 0.120(6) Uani 0.5 1 d D U P D -1
C59 C 0.2653(10) 0.8350(14) 0.3500(16) 0.114(7) Uani 0.5 1 d D U P D -1
C60 C 0.2555(8) 0.7914(10) 0.2843(11) 0.089(5) Uani 0.5 1 d D U P D -1
C61 C 0.2933(8) 0.7976(14) 0.2449(11) 0.085(6) Uani 0.5 1 d D U P D -1
C62 C 0.3297(7) 0.8582(10) 0.2555(11) 0.087(5) Uani 0.5 1 d D U P D -1
C63 C 0.3443(8) 0.8888(11) 0.1904(11) 0.091(6) Uani 0.5 1 d D U P D -1
C64 C 0.3575(6) 0.9653(9) 0.1767(11) 0.081(5) Uani 0.5 1 d D U P D -1
C65 C 0.3608(6) 1.0214(9) 0.2371(12) 0.081(5) Uani 0.5 1 d D U P D -1
C66 C 0.3482(11) 1.1004(12) 0.2316(16) 0.106(7) Uani 0.5 1 d D U P D -1
C67 C 0.3382(13) 1.1134(14) 0.305(2) 0.149(9) Uani 0.5 1 d D U P D -1
C68 C 0.3013(10) 1.1707(16) 0.2991(18) 0.163(9) Uani 0.5 1 d D U P D -1
C69 C 0.2617(12) 1.1558(17) 0.3332(17) 0.162(10) Uani 0.5 1 d D U P D -1
C70 C 0.2186(10) 1.2000(15) 0.2964(15) 0.157(9) Uani 0.5 1 d D U P D -1
C71 C 0.1689(11) 1.1733(17) 0.2986(16) 0.164(9) Uani 0.5 1 d D U P D -1
C72 C 0.1708(11) 1.1073(14) 0.3455(16) 0.168(8) Uani 0.5 1 d D U P D -1
C73 C 0.2133(9) 1.0719(13) 0.3971(15) 0.137(7) Uani 0.5 1 d D U P D -1
C74 C 0.1995(8) 0.9924(12) 0.3905(13) 0.171(7) Uani 0.5 1 d D U P D -1
C75 C 0.2362(8) 0.9397(13) 0.3947(14) 0.136(7) Uani 0.5 1 d D U P D -1
C76 C 0.2856(9) 0.9624(13) 0.3877(15) 0.133(8) Uani 0.5 1 d D U P D -1
C77 C 0.3030(7) 0.8937(12) 0.3589(12) 0.101(6) Uani 0.5 1 d D U P D -1
C78 C 0.3341(9) 0.9146(12) 0.3127(14) 0.115(7) Uani 0.5 1 d D U P D -1
C79 C 0.3511(5) 0.9878(12) 0.3045(10) 0.079(5) Uani 0.5 1 d D U P D -1
C80 C 0.3303(10) 1.0431(15) 0.3433(14) 0.137(9) Uani 0.5 1 d D U P D -1
C81 C 0.2999(10) 1.0396(14) 0.3947(19) 0.148(9) Uani 0.5 1 d D U P D -1
C82 C 0.2614(10) 1.1000(13) 0.3873(15) 0.143(8) Uani 0.5 1 d D U P D -1
Ni1 Ni 0.45050(4) 1.000000 0.41272(6) 0.0610(6) Uani 1 2 d S T P E 4
S1 S 0.2941(2) 0.5879(3) 0.2623(4) 0.178(2) Uani 1 1 d . . . F 4
N2 N 0.4683(2) 0.9191(5) 0.3472(3) 0.069(2) Uani 1 1 d . . . E 4
C83 C 0.4010(4) 1.000000 0.5670(5) 0.061(3) Uani 1 2 d S T P E 4
H83 H 0.388275 0.999999 0.611389 0.073 Uiso 1 2 calc R U P E 4
C84 C 0.4094(3) 0.9292(6) 0.5379(4) 0.062(2) Uani 1 1 d . . . E 4
C85 C 0.3976(3) 0.8561(6) 0.5662(4) 0.069(2) Uani 1 1 d . . . E 4
C86 C 0.3725(3) 0.8481(6) 0.6320(4) 0.069(2) Uani 1 1 d . . . E 4
H86A H 0.388387 0.886371 0.673554 0.083 Uiso 1 1 calc R U . E 4
H86B H 0.379760 0.795476 0.655148 0.083 Uiso 1 1 calc R U . E 4
C87 C 0.3133(3) 0.8609(6) 0.6035(5) 0.074(2) Uani 1 1 d . . . E 4
H87A H 0.305800 0.912233 0.579046 0.111 Uiso 1 1 calc R U . E 4
H87B H 0.298996 0.857796 0.648148 0.111 Uiso 1 1 calc R U . E 4
H87C H 0.297024 0.820732 0.565044 0.111 Uiso 1 1 calc R U . E 4
C88 C 0.4109(3) 0.8000(6) 0.5232(4) 0.075(3) Uani 1 1 d . . . E 4
C89 C 0.4047(5) 0.7140(7) 0.5278(6) 0.108(4) Uani 1 1 d . . . E 4
H89A H 0.405830 0.699832 0.582057 0.129 Uiso 1 1 calc R U . E 4
H89B H 0.434549 0.688085 0.515799 0.129 Uiso 1 1 calc R U . E 4
C90 C 0.3542(7) 0.6841(7) 0.4721(7) 0.127(5) Uani 1 1 d . . . E 4
H90A H 0.353323 0.696084 0.418003 0.190 Uiso 1 1 calc R U . E 4
H90B H 0.324372 0.709043 0.483869 0.190 Uiso 1 1 calc R U . E 4
H90C H 0.352051 0.627656 0.478188 0.190 Uiso 1 1 calc R U . E 4
C91 C 0.4315(3) 0.8397(6) 0.4666(4) 0.074(3) Uani 1 1 d . . . E 4
C92 C 0.4482(3) 0.8022(6) 0.4111(4) 0.079(3) Uani 1 1 d . . . E 4
H92 H 0.448277 0.746995 0.411345 0.095 Uiso 1 1 calc R U . E 4
C93 C 0.4651(3) 0.8396(7) 0.3544(4) 0.076(3) Uani 1 1 d . . . E 4
C94 C 0.4805(3) 0.7994(7) 0.2936(4) 0.084(3) Uani 1 1 d . . . E 4
C95 C 0.4796(5) 0.7125(8) 0.2838(6) 0.120(5) Uani 1 1 d . . . E 4
H95A H 0.493564 0.688047 0.336067 0.143 Uiso 1 1 calc R U . E 4
H95B H 0.502959 0.698003 0.252075 0.143 Uiso 1 1 calc R U . E 4
C96 C 0.4248(6) 0.6804(7) 0.2444(7) 0.118(4) Uani 1 1 d . . . E 4
H96A H 0.408053 0.711118 0.197558 0.177 Uiso 1 1 calc R U . E 4
H96B H 0.403810 0.683253 0.281073 0.177 Uiso 1 1 calc R U . E 4
H96C H 0.427551 0.626076 0.229430 0.177 Uiso 1 1 calc R U . E 4
C97 C 0.4937(3) 0.8552(7) 0.2498(4) 0.080(3) Uani 1 1 d . . . E 4
C98 C 0.5115(3) 0.8433(7) 0.1773(4) 0.094(4) Uani 1 1 d . . . E 4
H98A H 0.531633 0.794260 0.182783 0.113 Uiso 1 1 calc R U . E 4
H98B H 0.535135 0.886420 0.173282 0.113 Uiso 1 1 calc R U . E 4
C99 C 0.4658(4) 0.8401(8) 0.1022(5) 0.108(4) Uani 1 1 d . . . E 4
H99A H 0.478305 0.821821 0.058900 0.161 Uiso 1 1 calc R U . E 4
H99B H 0.450565 0.892063 0.090106 0.161 Uiso 1 1 calc R U . E 4
H99C H 0.439047 0.804215 0.109504 0.161 Uiso 1 1 calc R U . E 4
C100 C 0.4862(3) 0.9296(6) 0.2826(4) 0.068(2) Uani 1 1 d . . . E 4
C101 C 0.4952(4) 1.000000 0.2535(5) 0.072(4) Uani 1 2 d S T P E 4
H101 H 0.508624 1.000000 0.209731 0.087 Uiso 1 2 calc R U P E 4
C102 C 0.2945(8) 0.500000 0.2613(11) 0.114(6) Uani 1 2 d S T P F 4
C103 C 0.1574(6) 0.500000 0.2056(9) 0.090(4) Uani 1 2 d S T P G 4
H103 H 0.177463 0.500000 0.259262 0.108 Uiso 1 2 calc R U P G 4
C104 C 0.1430(4) 0.4319(5) 0.1672(6) 0.087(3) Uani 1 1 d . . . G 4
H104 H 0.155754 0.384260 0.192576 0.105 Uiso 1 1 calc R U . G 4
C105 C 0.1105(5) 0.4312(6) 0.0927(5) 0.087(3) Uani 1 1 d . . . G 4
H105 H 0.099706 0.383424 0.066215 0.104 Uiso 1 1 calc R U . G 4
C106 C 0.0936(6) 0.500000 0.0568(7) 0.083(4) Uani 1 2 d S T P G 4
H106 H 0.069598 0.500001 0.005550 0.099 Uiso 1 2 calc R U P G 4
C107 C 0.0068(19) 1.000000 0.5817(19) 0.168(12) Uani 1 2 d DS T P H 4
H107 H 0.011421 1.000000 0.636562 0.202 Uiso 1 2 calc R U P H 4
C108 C 0.0489(10) 1.000000 0.551(2) 0.166(10) Uani 1 2 d DS T P H 4
H108 H 0.083757 1.000000 0.584954 0.199 Uiso 1 2 calc R U P H 4
C109 C 0.0401(17) 1.000000 0.470(2) 0.161(12) Uani 1 2 d DS T P H 4
H109 H 0.069701 1.000000 0.450765 0.193 Uiso 1 2 calc R U P H 4
N1 N 0.4301(2) 0.9193(5) 0.4755(3) 0.0634(19) Uani 1 1 d . . . E 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Y1 Y4 2.83(2) . ?
C1 C6 1.25(4) . ?
C1 C2 1.45(3) . ?
C1 C10 1.55(3) . ?
C43 C64 1.420(13) . ?
C43 C42 1.432(14) . ?
C43 C44 1.57(4) . ?
C2 C12 1.45(2) . ?
C2 C3 1.53(4) . ?
C3 C4 1.20(3) . ?
C3 C15 1.28(3) . ?
C4 C18 1.47(2) . ?
C4 C5 1.477(19) . ?
C5 C6 1.43(2) . ?
C5 C20 1.448(19) . ?
C6 C7 1.467(19) . ?
C7 C22 1.469(19) . ?
C7 C8 1.50(2) . ?
C8 C9 1.45(2) . ?
C8 C24 1.47(2) . ?
C9 C27 1.439(19) . ?
C9 C10 1.44(2) . ?
C10 C11 1.50(2) . ?
C11 C29 1.434(19) . ?
C11 C12 1.44(2) . ?
C12 C13 1.45(2) . ?
C13 C14 1.45(2) . ?
C13 C31 1.50(2) . ?
C14 C34 1.41(2) . ?
C14 C15 1.44(2) . ?
C15 C16 1.44(2) . ?
C16 C35 1.44(2) . ?
C16 C17 1.51(4) . ?
C17 C38 1.35(4) . ?
C17 C18 1.54(3) . ?
C18 C19 1.40(2) . ?
C19 C20 1.44(2) . ?
C19 C40 1.76(3) . ?
C20 C21 1.43(2) . ?
C21 C22 1.44(2) . ?
C21 C42 1.44(4) . ?
C22 C23 1.499(19) . ?
C23 C24 1.42(2) . ?
C23 C44 1.47(2) . ?
C24 C25 1.469(19) . ?
C25 C26 1.453(18) . ?
C25 C46 1.46(2) . ?
C26 C49 1.460(19) . ?
C26 C27 1.471(19) . ?
C27 C28 1.417(19) . ?
C28 C50 1.43(2) . ?
C28 C29 1.456(19) . ?
C29 C30 1.468(19) . ?
C30 C52 1.42(2) . ?
C30 C31 1.44(2) . ?
C31 C32 1.446(19) . ?
C32 C53 1.43(2) . ?
C32 C33 1.57(4) . ?
C33 C56 1.36(2) . ?
C33 C34 1.455(19) . ?
C34 C35 1.463(19) . ?
C35 C36 1.439(19) . ?
C36 C37 1.26(3) . ?
C36 C57 1.518(19) . ?
C37 C38 1.432(19) . ?
C37 C60 1.459(19) . ?
C38 C39 1.340(18) . ?
C39 C61 1.378(18) . ?
C39 C40 1.381(18) . ?
C40 C41 1.315(19) . ?
C41 C42 1.401(14) . ?
C41 C63 1.427(13) . ?
C44 C45 1.42(2) . ?
C45 C66 1.32(4) . ?
C45 C46 1.45(2) . ?
C46 C47 1.46(2) . ?
C47 C68 1.42(2) . ?
C47 C48 1.44(2) . ?
C48 C49 1.377(19) . ?
C48 C70 1.43(2) . ?
C49 C50 1.442(19) . ?
C50 C51 1.451(18) . ?
C51 C71 1.446(19) . ?
C51 C52 1.447(19) . ?
C52 C53 1.489(19) . ?
C53 C54 1.340(19) . ?
C54 C55 1.404(19) . ?
C54 C72 1.441(19) . ?
C55 C74 1.367(19) . ?
C55 C56 1.50(2) . ?
C56 C57 1.450(19) . ?
C57 C58 1.41(3) . ?
C58 C59 1.395(19) . ?
C58 C75 1.42(2) . ?
C59 C60 1.35(3) . ?
C59 C77 1.40(2) . ?
C60 C61 1.395(18) . ?
C61 C62 1.399(18) . ?
C62 C78 1.388(19) . ?
C62 C63 1.429(18) . ?
C63 C64 1.404(13) . ?
C64 C65 1.43(2) . ?
C65 C66 1.397(19) . ?
C65 C79 1.424(17) . ?
C66 C67 1.43(2) . ?
C67 C68 1.38(2) . ?
C67 C80 1.43(2) . ?
C68 C69 1.39(2) . ?
C69 C82 1.363(19) . ?
C69 C70 1.37(2) . ?
C70 C71 1.42(2) . ?
C71 C72 1.403(19) . ?
C72 C73 1.38(2) . ?
C73 C74 1.413(19) . ?
C73 C82 1.430(19) . ?
C74 C75 1.321(19) . ?
C75 C76 1.415(19) . ?
C76 C81 1.378(19) . ?
C76 C77 1.421(19) . ?
C77 C78 1.38(2) . ?
C78 C79 1.362(19) . ?
C79 C80 1.385(19) . ?
C80 C81 1.39(2) . ?
C81 C82 1.441(19) . ?
Ni1 N1 1.959(7) . ?
Ni1 N1 1.959(7) 6_575 ?
Ni1 N2 1.964(7) . ?
Ni1 N2 1.964(7) 6_575 ?
S1 C102 1.512(5) . ?
N2 C93 1.378(13) . ?
N2 C100 1.381(8) . ?
C83 C84 1.368(9) . ?
C83 C84 1.368(9) 6_575 ?
C83 H83 0.9500 . ?
C84 N1 1.390(7) . ?
C84 C85 1.425(13) . ?
C85 C88 1.344(12) . ?
C85 C86 1.519(9) . ?
C86 C87 1.527(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C91 1.455(11) . ?
C88 C89 1.494(16) . ?
C89 C90 1.512(19) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.362(11) . ?
C91 N1 1.381(12) . ?
C92 C93 1.382(12) . ?
C92 H92 0.9500 . ?
C93 C94 1.445(11) . ?
C94 C97 1.347(14) . ?
C94 C95 1.504(18) . ?
C95 C96 1.527(19) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C100 1.446(14) . ?
C97 C98 1.518(9) . ?
C98 C99 1.525(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 C101 1.367(10) . ?
C101 H101 0.9500 . ?
C103 C104 1.355(12) 6_565 ?
C103 C104 1.355(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.356(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.359(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C109 1.32(3) 5_576 ?
C107 C108 1.391(10) . ?
C107 H107 0.9500 . ?
C108 C109 1.392(10) . ?
C108 H108 0.9500 . ?
C109 H109 0.9500 . ?

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
C6 C1 C2 124.9(19) . . ?
C6 C1 C10 109(2) . . ?
C2 C1 C10 117(3) . . ?
C64 C43 C42 108.0(10) . . ?
C64 C43 C44 100.4(18) . . ?
C42 C43 C44 139(2) . . ?
C12 C2 C1 101(2) . . ?
C12 C2 C3 119(3) . . ?
C1 C2 C3 129(3) . . ?
C4 C3 C15 132(3) . . ?
C4 C3 C2 106(2) . . ?
C15 C3 C2 113(3) . . ?
C3 C4 C18 126(2) . . ?
C3 C4 C5 122(3) . . ?
C18 C4 C5 103.7(16) . . ?
C6 C5 C20 108.1(17) . . ?
C6 C5 C4 135(2) . . ?
C20 C5 C4 110.8(16) . . ?
C1 C6 C5 102.6(19) . . ?
C1 C6 C7 125(2) . . ?
C5 C6 C7 126(2) . . ?
C6 C7 C22 117.6(19) . . ?
C6 C7 C8 123(2) . . ?
C22 C7 C8 105.8(15) . . ?
C9 C8 C24 131(3) . . ?
C9 C8 C7 118(2) . . ?
C24 C8 C7 106.2(16) . . ?
C27 C9 C10 120.4(17) . . ?
C27 C9 C8 122(3) . . ?
C10 C9 C8 109(2) . . ?
C9 C10 C11 114.5(19) . . ?
C9 C10 C1 134(3) . . ?
C11 C10 C1 98(2) . . ?
C29 C11 C12 115(2) . . ?
C29 C11 C10 125.6(18) . . ?
C12 C11 C10 110.9(18) . . ?
C11 C12 C13 126(3) . . ?
C11 C12 C2 114(2) . . ?
C13 C12 C2 116(3) . . ?
C12 C13 C14 126(3) . . ?
C12 C13 C31 115(2) . . ?
C14 C13 C31 112(2) . . ?
C34 C14 C15 111.9(17) . . ?
C34 C14 C13 126(2) . . ?
C15 C14 C13 107(2) . . ?
C3 C15 C16 110(3) . . ?
C3 C15 C14 136(3) . . ?
C16 C15 C14 103.6(17) . . ?
C35 C16 C15 111.2(17) . . ?
C35 C16 C17 107.4(18) . . ?
C15 C16 C17 129(2) . . ?
C38 C17 C16 127.3(19) . . ?
C38 C17 C18 111(2) . . ?
C16 C17 C18 109(3) . . ?
C19 C18 C4 108.8(18) . . ?
C19 C18 C17 129(2) . . ?
C4 C18 C17 113(2) . . ?
C18 C19 C20 111.5(18) . . ?
C18 C19 C40 106.4(19) . . ?
C20 C19 C40 138(2) . . ?
C21 C20 C19 100(2) . . ?
C21 C20 C5 128(2) . . ?
C19 C20 C5 103.7(16) . . ?
C20 C21 C22 113(2) . . ?
C20 C21 C42 122(2) . . ?
C22 C21 C42 123(3) . . ?
C21 C22 C7 120(2) . . ?
C21 C22 C23 120(2) . . ?
C7 C22 C23 110.0(16) . . ?
C24 C23 C44 115(2) . . ?
C24 C23 C22 105.4(16) . . ?
C44 C23 C22 128(3) . . ?
C23 C24 C25 125(2) . . ?
C23 C24 C8 111.7(18) . . ?
C25 C24 C8 105(2) . . ?
C26 C25 C46 113.9(18) . . ?
C26 C25 C24 125(2) . . ?
C46 C25 C24 117.9(18) . . ?
C25 C26 C49 126.1(19) . . ?
C25 C26 C27 127(2) . . ?
C49 C26 C27 96.2(15) . . ?
C28 C27 C9 122.9(17) . . ?
C28 C27 C26 115.4(17) . . ?
C9 C27 C26 109(2) . . ?
C27 C28 C50 107.1(16) . . ?
C27 C28 C29 120.5(18) . . ?
C50 C28 C29 125(2) . . ?
C11 C29 C28 115.8(16) . . ?
C11 C29 C30 124(2) . . ?
C28 C29 C30 111.3(19) . . ?
C52 C30 C31 108.0(16) . . ?
C52 C30 C29 128(2) . . ?
C31 C30 C29 117(2) . . ?
C30 C31 C32 109.2(17) . . ?
C30 C31 C13 122(2) . . ?
C32 C31 C13 121(2) . . ?
C53 C32 C31 107.3(17) . . ?
C53 C32 C33 116.9(18) . . ?
C31 C32 C33 125(2) . . ?
C56 C33 C34 124(2) . . ?
C56 C33 C32 118.8(19) . . ?
C34 C33 C32 108(2) . . ?
C14 C34 C33 126(2) . . ?
C14 C34 C35 106.9(15) . . ?
C33 C34 C35 119.8(18) . . ?
C16 C35 C36 129.9(17) . . ?
C16 C35 C34 105.8(15) . . ?
C36 C35 C34 118.2(15) . . ?
C37 C36 C35 107.9(17) . . ?
C37 C36 C57 127(2) . . ?
C35 C36 C57 119.3(18) . . ?
C36 C37 C38 135.8(19) . . ?
C36 C37 C60 110.4(18) . . ?
C38 C37 C60 101.0(13) . . ?
C39 C38 C17 134(2) . . ?
C39 C38 C37 112.6(15) . . ?
C17 C38 C37 108.9(17) . . ?
C38 C39 C61 108.8(14) . . ?
C38 C39 C40 116.9(19) . . ?
C61 C39 C40 125.3(16) . . ?
C41 C40 C39 118.6(18) . . ?
C41 C40 C19 106(2) . . ?
C39 C40 C19 121.1(18) . . ?
C40 C41 C42 117(2) . . ?
C40 C41 C63 121.6(16) . . ?
C42 C41 C63 110.8(11) . . ?
C41 C42 C43 105.8(11) . . ?
C41 C42 C21 134(2) . . ?
C43 C42 C21 109(2) . . ?
C45 C44 C23 120(2) . . ?
C45 C44 C43 131(3) . . ?
C23 C44 C43 99(2) . . ?
C66 C45 C44 121(3) . . ?
C66 C45 C46 108(3) . . ?
C44 C45 C46 125(2) . . ?
C45 C46 C25 114.7(19) . . ?
C45 C46 C47 115(3) . . ?
C25 C46 C47 116(2) . . ?
C68 C47 C48 96.3(16) . . ?
C68 C47 C46 129(3) . . ?
C48 C47 C46 128(2) . . ?
C49 C48 C70 113.1(19) . . ?
C49 C48 C47 115(2) . . ?
C70 C48 C47 116.1(19) . . ?
C48 C49 C50 119.5(19) . . ?
C48 C49 C26 119.3(18) . . ?
C50 C49 C26 117.5(16) . . ?
C28 C50 C49 103.0(16) . . ?
C28 C50 C51 118(2) . . ?
C49 C50 C51 127(2) . . ?
C71 C51 C52 116.1(17) . . ?
C71 C51 C50 111.8(17) . . ?
C52 C51 C50 122(2) . . ?
C30 C52 C51 115(2) . . ?
C30 C52 C53 107.3(16) . . ?
C51 C52 C53 124.2(19) . . ?
C54 C53 C32 124(2) . . ?
C54 C53 C52 116.0(19) . . ?
C32 C53 C52 108.0(16) . . ?
C53 C54 C55 118(2) . . ?
C53 C54 C72 121.5(18) . . ?
C55 C54 C72 114.5(17) . . ?
C74 C55 C54 97.7(17) . . ?
C74 C55 C56 120.3(18) . . ?
C54 C55 C56 122(2) . . ?
C33 C56 C57 118.6(18) . . ?
C33 C56 C55 117.6(19) . . ?
C57 C56 C55 116.4(17) . . ?
C58 C57 C56 115.7(18) . . ?
C58 C57 C36 116(2) . . ?
C56 C57 C36 120.1(18) . . ?
C59 C58 C57 120(2) . . ?
C59 C58 C75 103.0(17) . . ?
C57 C58 C75 123(2) . . ?
C60 C59 C58 115(2) . . ?
C60 C59 C77 117(2) . . ?
C58 C59 C77 110.5(17) . . ?
C59 C60 C61 114(2) . . ?
C59 C60 C37 130.8(19) . . ?
C61 C60 C37 109.8(14) . . ?
C39 C61 C60 107.6(14) . . ?
C39 C61 C62 115.8(16) . . ?
C60 C61 C62 124(2) . . ?
C78 C62 C61 121.7(19) . . ?
C78 C62 C63 110.8(18) . . ?
C61 C62 C63 120.6(15) . . ?
C64 C63 C41 105.7(10) . . ?
C64 C63 C62 129.1(18) . . ?
C41 C63 C62 117.9(14) . . ?
C63 C64 C43 109.3(10) . . ?
C63 C64 C65 117.6(15) . . ?
C43 C64 C65 125.3(16) . . ?
C66 C65 C79 110.7(15) . . ?
C66 C65 C64 130.0(19) . . ?
C79 C65 C64 112.2(14) . . ?
C45 C66 C65 111(2) . . ?
C45 C66 C67 141(3) . . ?
C65 C66 C67 101.1(16) . . ?
C68 C67 C66 111(3) . . ?
C68 C67 C80 116(2) . . ?
C66 C67 C80 113.4(18) . . ?
C67 C68 C69 117(2) . . ?
C67 C68 C47 115(3) . . ?
C69 C68 C47 113.6(19) . . ?
C82 C69 C70 123(3) . . ?
C82 C69 C68 127(2) . . ?
C70 C69 C68 109.1(18) . . ?
C69 C70 C71 118(3) . . ?
C69 C70 C48 101.8(17) . . ?
C71 C70 C48 129(2) . . ?
C72 C71 C70 114(3) . . ?
C72 C71 C51 118.3(19) . . ?
C70 C71 C51 118.4(19) . . ?
C73 C72 C71 130(2) . . ?
C73 C72 C54 104.2(16) . . ?
C71 C72 C54 124(2) . . ?
C72 C73 C74 103.2(18) . . ?
C72 C73 C82 111(2) . . ?
C74 C73 C82 122.6(18) . . ?
C75 C74 C55 122.0(19) . . ?
C75 C74 C73 119.2(19) . . ?
C55 C74 C73 116.9(17) . . ?
C74 C75 C76 120.1(18) . . ?
C74 C75 C58 118.9(19) . . ?
C76 C75 C58 113.9(17) . . ?
C81 C76 C75 119.9(19) . . ?
C81 C76 C77 136(2) . . ?
C75 C76 C77 102.4(16) . . ?
C78 C77 C59 131(2) . . ?
C78 C77 C76 108.5(19) . . ?
C59 C77 C76 109.8(16) . . ?
C79 C78 C77 126(2) . . ?
C79 C78 C62 122(2) . . ?
C77 C78 C62 109(2) . . ?
C78 C79 C80 113(2) . . ?
C78 C79 C65 127.9(19) . . ?
C80 C79 C65 110.0(16) . . ?
C79 C80 C81 134(2) . . ?
C79 C80 C67 101.9(17) . . ?
C81 C80 C67 123.0(19) . . ?
C76 C81 C80 100(3) . . ?
C76 C81 C82 121(2) . . ?
C80 C81 C82 117(2) . . ?
C69 C82 C73 121(3) . . ?
C69 C82 C81 114.9(19) . . ?
C73 C82 C81 112.8(18) . . ?
N1 Ni1 N1 90.3(4) . 6_575 ?
N1 Ni1 N2 89.7(3) . . ?
N1 Ni1 N2 177.9(2) 6_575 . ?
C93 N2 C100 104.7(7) . . ?
C93 N2 Ni1 127.9(5) . . ?
C100 N2 Ni1 127.4(7) . . ?
C84 C83 H83 117.1 . . ?
C84 C83 H83 117.1 6_575 . ?
C83 C84 N1 124.0(8) . . ?
C83 C84 C85 125.0(6) . . ?
N1 C84 C85 111.0(8) . . ?
C88 C85 C84 108.0(6) . . ?
C88 C85 C86 128.8(9) . . ?
C84 C85 C86 123.3(8) . . ?
C85 C86 C87 112.2(6) . . ?
C85 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 C91 106.1(9) . . ?
C85 C88 C89 128.9(8) . . ?
C91 C88 C89 125.0(8) . . ?
C88 C89 C90 113.1(8) . . ?
C88 C89 H89A 108.9 . . ?
C90 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
C90 C89 H89B 108.9 . . ?
H89A C89 H89B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N1 125.4(8) . . ?
C92 C91 C88 123.7(10) . . ?
N1 C91 C88 110.9(7) . . ?
C91 C92 C93 124.0(10) . . ?
C91 C92 H92 118.0 . . ?
C93 C92 H92 118.0 . . ?
N2 C93 C92 125.0(8) . . ?
N2 C93 C94 111.5(8) . . ?
C92 C93 C94 123.5(11) . . ?
C97 C94 C93 105.9(10) . . ?
C97 C94 C95 129.8(7) . . ?
C93 C94 C95 124.4(9) . . ?
C94 C95 C96 113.2(8) . . ?
C94 C95 H95A 108.9 . . ?
C96 C95 H95A 108.9 . . ?
C94 C95 H95B 108.9 . . ?
C96 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 C100 107.8(6) . . ?
C94 C97 C98 126.8(10) . . ?
C100 C97 C98 125.4(9) . . ?
C97 C98 C99 112.5(7) . . ?
C97 C98 H98A 109.1 . . ?
C99 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
C99 C98 H98B 109.1 . . ?
H98A C98 H98B 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 N2 125.1(9) . . ?
C101 C100 C97 124.8(6) . . ?
N2 C100 C97 110.1(8) . . ?
C100 C101 C100 124.8(9) 6_575 . ?
C100 C101 H101 117.6 6_575 . ?
C100 C101 H101 117.6 . . ?
S1 C102 S1 178.3(16) 6_565 . ?
C104 C103 C104 119.7(13) 6_565 . ?
C104 C103 H103 120.1 6_565 . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 120.5(10) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C104 C105 C106 118.9(10) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 H106 119.4 . . ?
C105 C106 H106 119.4 6_565 . ?
C109 C107 C108 116(3) 5_576 . ?
C109 C107 H107 122.1 5_576 . ?
C108 C107 H107 122.1 . . ?
C107 C108 C109 120(2) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C109 C108 124(2) 5_576 . ?
C107 C109 H109 117.9 5_576 . ?
C108 C109 H109 117.9 . . ?
C91 N1 C84 104.1(7) . . ?
C91 N1 Ni1 128.0(4) . . ?
C84 N1 Ni1 127.9(7) . . ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.111

