#------------------------------------------------------------------------------
#$Date: 2019-04-28 01:11:52 +0300 (Sun, 28 Apr 2019) $
#$Revision: 214820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/33/7123343.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_7123343
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_sum            'C256 H106 N8 Ni2 S4 Y2'
_chemical_formula_weight         3716.96
_chemical_name_common            Y@C2v(9)-C82-Ni(OEP)
_chemical_name_systematic        Y@C2v(9)-C82-Ni(OEP)
_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                 107.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.7012(15)
_cell_length_b                   17.2044(10)
_cell_length_c                   17.8379(10)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.45
_cell_volume                     7833.1(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.652
_diffrn_source                   'Bruker D8 quest'
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     3934
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1923P)²+53.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3585
_refine_ls_wR_factor_ref         0.3993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4881
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02095k2.cif
_cod_data_source_block           sad
_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               7123343
_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   0.957
_shelx_estimated_absorpt_t_max   0.978
_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 0.2382(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
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
