#------------------------------------------------------------------------------
#$Date: 2019-03-27 01:30:51 +0200 (Wed, 27 Mar 2019) $
#$Revision: 214354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550794.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_1550794
loop_
_publ_author_name
'Pan, Changwang'
'Shen, Wangqiang'
'Yang, Le'
'Bao, Lipiao'
'Wei, Zhan'
'Jin, Peng'
'Fang, Hongyun'
'Xie, Yun-Peng'
'Akasaka, Takeshi'
'Lu, Xing'
_publ_section_title
;
 Crystallographic Characterization of Y2C2n (2n = 82, 88-94): Direct Y-Y
 Bonding and Cage-Dependent Cluster Evolution
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00941H
_journal_year                    2019
_chemical_formula_sum            'C140 H56 N4 Ni Y2'
_chemical_formula_weight         2030.41
_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-2014/7
_audit_update_record
;
2017-01-20 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.714(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.544(3)
_cell_length_b                   14.4883(18)
_cell_length_c                   18.621(3)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.844
_cell_measurement_theta_min      2.480
_cell_volume                     6338.5(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41654
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         24.173
_diffrn_reflns_theta_min         1.006
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     1656
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1511P)²+55.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4559
_reflns_number_total             6822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           Y2C2C90-41
_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_original_cell_volume        6338.3(14)
_cod_database_code               1550794
_shelx_shelxl_version_number     2014/7
_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   0.581
_shelx_estimated_absorpt_t_max   0.738
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
C3 C 0.6115(7) 1.0000 0.3337(9) 0.094(4) Uani 1 2 d DS TU P . .
C8 C 0.7070(8) 1.0000 0.3984(7) 0.088(4) Uani 1 2 d DS TU P . .
C34 C 0.8263(7) 1.0000 0.0749(9) 0.089(4) Uani 1 2 d DS TU P . .
C54 C 0.7763(10) 1.0000 0.0279(11) 0.116(5) Uani 1 2 d S TU P A .
C82 C 0.5824(8) 1.0000 0.0151(10) 0.110(5) Uani 1 2 d S TU P . .
C80 C 0.5523(6) 1.0099(18) 0.2337(11) 0.109(5) Uani 0.5 1 d D U P A -1
C5 C 0.5482(9) 0.9701(15) 0.0656(12) 0.100(6) Uani 0.5 1 d D U P A -1
C53 C 0.5799(9) 1.1461(19) 0.0698(15) 0.103(6) Uani 0.5 1 d D U P A -1
C45 C 0.5589(9) 1.1546(16) 0.1741(12) 0.067(4) Uani 0.5 1 d D U P A -1
C52 C 0.5533(9) 1.1309(18) 0.1204(14) 0.0712(17) Uani 0.5 1 d . U P A -1
C42 C 0.5965(9) 1.0951(19) 0.0169(14) 0.103(6) Uani 0.5 1 d D U P A -1
C87 C 0.5350(5) 0.990(2) 0.1765(10) 0.082(4) Uani 0.5 1 d D U P A -1
C41 C 0.5360(6) 1.0313(14) 0.1144(11) 0.071(5) Uani 0.5 1 d D U P A -1
C33 C 0.5912(12) 1.2290(19) 0.1930(14) 0.084(6) Uani 0.5 1 d D U P A -1
C17 C 0.6529(8) 1.1150(16) 0.0048(11) 0.089(5) Uani 0.5 1 d D U P A -1
C31 C 0.6910(9) 1.0490(18) -0.0084(13) 0.098(6) Uani 0.5 1 d D U P A -1
C32 C 0.7444(7) 1.0604(16) 0.0126(13) 0.0712(17) Uani 0.5 1 d D U P A -1
C6 C 0.8024(11) 1.1574(19) 0.0950(16) 0.105(6) Uani 0.5 1 d D U P A -1
C16 C 0.7592(8) 1.1426(16) 0.0510(15) 0.085(5) Uani 0.5 1 d D U P A -1
C37 C 0.6654(13) 0.9658(16) -0.0220(12) 0.103(6) Uani 0.5 1 d D U P A -1
C90 C 0.5429(9) 0.9036(19) 0.1608(13) 0.103(5) Uani 0.5 1 d D U P A -1
C89 C 0.8499(11) 0.9327(15) 0.1164(12) 0.086(5) Uani 0.5 1 d D U P A -1
C88 C 0.8074(13) 1.2066(19) 0.1528(15) 0.096(6) Uani 0.5 1 d D U P A -1
C38 C 0.6179(12) 0.9410(19) -0.0025(14) 0.119(7) Uani 0.5 1 d D U P A -1
C83 C 0.6826(11) 1.290(3) 0.1639(15) 0.097(6) Uani 0.5 1 d D U P A -1
C84 C 0.6211(14) 1.252(2) 0.142(2) 0.104(6) Uani 0.5 1 d . U P A -1
C85 C 0.6221(10) 1.2131(18) 0.0795(14) 0.097(6) Uani 0.5 1 d D U P A -1
C86 C 0.7212(9) 1.2062(19) 0.0660(17) 0.099(6) Uani 0.5 1 d D U P A -1
C28 C 0.8744(12) 1.0343(15) 0.2071(15) 0.085(6) Uani 0.5 1 d D U P A -1
C81 C 0.5907(11) 1.1428(16) 0.2844(12) 0.091(6) Uani 0.5 1 d D U P A -1
C63 C 0.8304(12) 1.0821(14) 0.1031(14) 0.106(6) Uani 0.5 1 d D U P A -1
C64 C 0.7829(11) 0.8407(18) 0.0593(11) 0.093(6) Uani 0.5 1 d D U P A -1
C65 C 0.7632(12) 0.9080(19) 0.0227(13) 0.108(6) Uani 0.5 1 d D U P A -1
C56 C 0.7572(7) 0.9566(12) 0.4002(8) 0.079(5) Uani 0.5 1 d D U P A -1
C62 C 0.7142(11) 1.0852(16) 0.3922(9) 0.090(5) Uani 0.5 1 d D U P A -1
C60 C 0.6672(9) 0.7361(13) 0.1120(10) 0.085(5) Uani 0.5 1 d D U P A -1
C61 C 0.6972(11) 0.7709(15) 0.0654(13) 0.090(5) Uani 0.5 1 d D U P A -1
C59 C 0.6370(10) 0.7322(15) 0.2173(10) 0.093(5) Uani 0.5 1 d D U P A -1
C57 C 0.6446(13) 0.7589(19) 0.2837(12) 0.094(6) Uani 0.5 1 d D U P A -1
C58 C 0.6142(7) 1.2171(13) 0.2578(12) 0.079(5) Uani 0.5 1 d D U P A -1
C1 C 0.5797(10) 0.8777(18) 0.2674(13) 0.086(5) Uani 0.5 1 d D U P A -1
C55 C 0.7041(10) 0.8988(16) -0.0049(11) 0.085(5) Uani 0.5 1 d D U P A -1
C2 C 0.5805(7) 0.9582(13) 0.2875(10) 0.0712(17) Uani 0.5 1 d D U P A -1
C4 C 0.6590(8) 0.9571(13) 0.3753(9) 0.077(4) Uani 0.5 1 d D U P A -1
C7 C 0.7069(8) 0.8287(15) 0.3619(9) 0.072(5) Uani 0.5 1 d D U P A -1
C9 C 0.8051(7) 0.990(2) 0.3801(9) 0.088(5) Uani 0.5 1 d D U P A -1
C10 C 0.7543(8) 0.8688(16) 0.3803(17) 0.072(5) Uani 0.5 1 d D U P A -1
C11 C 0.7053(11) 0.7598(17) 0.3063(11) 0.072(5) Uani 0.5 1 d . U P A -1
C12 C 0.7538(13) 0.752(2) 0.2731(13) 0.072(5) Uani 0.5 1 d . U P A -1
C13 C 0.8013(12) 0.800(2) 0.2919(13) 0.073(5) Uani 0.5 1 d . U P A -1
C14 C 0.7999(7) 0.8490(13) 0.3435(8) 0.067(4) Uani 0.5 1 d D U P A -1
C15 C 0.6694(9) 1.130(2) 0.363(2) 0.089(6) Uani 0.5 1 d D U P A -1
C18 C 0.8613(13) 0.954(3) 0.2975(14) 0.067(6) Uani 0.5 1 d . U P A -1
C19 C 0.8631(6) 0.8974(16) 0.2404(10) 0.058(4) Uani 0.5 1 d . U P A -1
C20 C 0.8343(9) 0.822(2) 0.2341(14) 0.0712(17) Uani 0.5 1 d . U P A -1
C21 C 0.8182(10) 0.800(2) 0.1711(11) 0.066(5) Uani 0.5 1 d D U P A -1
C22 C 0.7725(10) 0.751(2) 0.1526(10) 0.061(5) Uani 0.5 1 d D U P A -1
C23 C 0.7407(13) 0.7223(19) 0.2022(14) 0.080(5) Uani 0.5 1 d . U P A -1
C24 C 0.6663(6) 1.1963(16) 0.0391(12) 0.0712(17) Uani 0.5 1 d D U P A -1
C25 C 0.7520(9) 0.7714(15) 0.0855(10) 0.077(5) Uani 0.5 1 d D U P A -1
C26 C 0.8271(9) 0.8510(17) 0.1132(11) 0.074(5) Uani 0.5 1 d D U P A -1
C27 C 0.8705(12) 0.9513(16) 0.1793(11) 0.072(5) Uani 0.5 1 d D U P A -1
C29 C 0.8690(13) 1.037(3) 0.2738(19) 0.076(6) Uani 0.5 1 d . U P A -1
C30 C 0.8330(8) 0.9254(17) 0.3447(13) 0.074(5) Uani 0.5 1 d D U P A -1
C35 C 0.6774(11) 0.8308(15) 0.0180(11) 0.092(6) Uani 0.5 1 d D U P A -1
C36 C 0.6234(10) 0.8551(17) 0.0183(14) 0.111(6) Uani 0.5 1 d D U P A -1
C39 C 0.5913(12) 0.821(2) 0.0635(15) 0.106(6) Uani 0.5 1 d D U P A -1
C40 C 0.5507(9) 0.8946(16) 0.0957(11) 0.0712(17) Uani 0.5 1 d D U P A -1
C43 C 0.6134(10) 0.765(2) 0.1100(11) 0.092(6) Uani 0.5 1 d D U P A -1
C44 C 0.5975(11) 0.775(2) 0.1755(12) 0.090(7) Uani 0.5 1 d D U P A -1
C46 C 0.6965(9) 1.2788(13) 0.2315(13) 0.080(5) Uani 0.5 1 d D U P A -1
C47 C 0.6824(12) 0.717(3) 0.1807(12) 0.093(6) Uani 0.5 1 d D U P A -1
C48 C 0.6202(9) 0.8302(17) 0.3062(11) 0.081(5) Uani 0.5 1 d D U P A -1
C49 C 0.6567(9) 0.8707(17) 0.3594(17) 0.077(5) Uani 0.5 1 d D U P A -1
C50 C 0.5560(7) 1.0992(14) 0.2314(10) 0.0712(17) Uani 0.5 1 d D U P A -1
C51 C 0.5666(10) 0.8414(19) 0.2040(13) 0.089(6) Uani 0.5 1 d D U P A -1
C66 C 0.7678(10) 1.255(2) 0.1718(15) 0.089(6) Uani 0.5 1 d D U P A -1
C67 C 0.7241(11) 1.2632(16) 0.1259(13) 0.100(6) Uani 0.5 1 d D U P A -1
C68 C 0.7527(9) 1.2669(16) 0.2364(14) 0.082(6) Uani 0.5 1 d D U P A -1
C69 C 0.7800(11) 1.2192(18) 0.2856(15) 0.079(6) Uani 0.5 1 d D U P A -1
C70 C 0.8246(8) 1.1780(17) 0.2656(13) 0.0712(17) Uani 0.5 1 d D U P A -1
C71 C 0.8400(9) 1.1662(16) 0.2036(13) 0.091(6) Uani 0.5 1 d D U P A -1
C72 C 0.7472(10) 1.1987(15) 0.3342(14) 0.100(6) Uani 0.5 1 d D U P A -1
C73 C 0.6917(9) 1.2054(15) 0.3324(13) 0.087(6) Uani 0.5 1 d D U P A -1
C74 C 0.6675(9) 1.2511(15) 0.2770(14) 0.082(5) Uani 0.5 1 d D U P A -1
C75 C 0.8590(9) 1.0982(13) 0.1637(13) 0.092(5) Uani 0.5 1 d D U P A -1
C76 C 0.8400(10) 1.102(2) 0.3061(16) 0.087(5) Uani 0.5 1 d . U P A -1
C77 C 0.8106(13) 1.076(2) 0.3604(17) 0.092(6) Uani 0.5 1 d . U P A -1
C78 C 0.6216(8) 1.0926(11) 0.3346(10) 0.087(5) Uani 0.5 1 d D U P A -1
C79 C 0.7608(11) 1.125(2) 0.372(2) 0.096(7) Uani 0.5 1 d D U P A -1
Y1 Y 0.66984(8) 1.13759(12) 0.19786(12) 0.0556(5) Uani 0.4604 1 d . . P A 2
Y2 Y 0.6669(3) 0.8682(4) 0.1450(5) 0.124(2) Uani 0.225 1 d . . P A 2
Y3 Y 0.6801(2) 1.1093(4) 0.2480(3) 0.0688(14) Uani 0.1729 1 d . . P A 2
Y4 Y 0.7260(4) 0.9076(8) 0.2791(5) 0.108(3) Uani 0.1416 1 d . . P A 2
C91 C 0.6949(5) 1.0000 0.1605(7) 0.054(3) Uani 1 2 d S T P A 2
C92 C 0.7245(5) 1.0000 0.2052(7) 0.062(3) Uani 1 2 d S T P A 2
Ni Ni 0.52099(3) 1.0000 0.41873(5) 0.0181(3) Uani 1 2 d S T P B 3
N1 N 0.4664(2) 1.0000 0.3452(3) 0.0181(12) Uani 1 2 d S T P B 3
N2 N 0.52216(15) 0.8735(3) 0.4176(2) 0.0179(9) Uani 1 1 d . . . B 3
N3 N 0.5770(2) 1.0000 0.4905(3) 0.0189(12) Uani 1 2 d S T P B 3
C93 C 0.7263(2) 0.8698(5) 0.5634(4) 0.0407(16) Uani 1 1 d . . . B 3
H93A H 0.7517 0.8274 0.5912 0.049 Uiso 1 1 calc R U . B 3
H93B H 0.7108 0.8387 0.5196 0.049 Uiso 1 1 calc R U . B 3
H93C H 0.7477 0.9245 0.5502 0.049 Uiso 1 1 calc R U . B 3
C94 C 0.6810(2) 0.8967(4) 0.6056(3) 0.0277(12) Uani 1 1 d . . . B 3
H94A H 0.6598 0.8412 0.6195 0.033 Uiso 1 1 calc R U . B 3
H94B H 0.6968 0.9270 0.6501 0.033 Uiso 1 1 calc R U . B 3
C95 C 0.6438(2) 0.9568(4) 0.5684(3) 0.0242(11) Uani 1 1 d . . . B 3
C96 C 0.60202(19) 0.9305(4) 0.5198(3) 0.0201(10) Uani 1 1 d . . . B 3
C97 C 0.59117(19) 0.8465(4) 0.5053(3) 0.0222(11) Uani 1 1 d . . . B 3
H97 H 0.6120 0.8004 0.5321 0.027 Uiso 1 1 calc R U . B 3
C98 C 0.55336(19) 0.8201(4) 0.4561(3) 0.0208(11) Uani 1 1 d . . . B 3
C99 C 0.5432(2) 0.7316(4) 0.4401(3) 0.0230(11) Uani 1 1 d . . . B 3
C100 C 0.5717(2) 0.6566(4) 0.4731(3) 0.0296(12) Uani 1 1 d . . . B 3
H00A H 0.5480 0.6006 0.4654 0.036 Uiso 1 1 calc R U . B 3
H00B H 0.5763 0.6680 0.5256 0.036 Uiso 1 1 calc R U . B 3
C101 C 0.6260(3) 0.6397(5) 0.4471(4) 0.0370(14) Uani 1 1 d . . . B 3
H01A H 0.6436 0.5865 0.4724 0.044 Uiso 1 1 calc R U . B 3
H01B H 0.6219 0.6267 0.3954 0.044 Uiso 1 1 calc R U . B 3
H01C H 0.6502 0.6941 0.4556 0.044 Uiso 1 1 calc R U . B 3
C102 C 0.5053(2) 0.7316(4) 0.3902(3) 0.0251(12) Uani 1 1 d . . . B 3
C103 C 0.4807(2) 0.6558(4) 0.3529(3) 0.0273(12) Uani 1 1 d . . . B 3
H03A H 0.4393 0.6670 0.3442 0.033 Uiso 1 1 calc R U . B 3
H03B H 0.4855 0.6002 0.3836 0.033 Uiso 1 1 calc R U . B 3
C104 C 0.5042(3) 0.6385(4) 0.2866(4) 0.0372(14) Uani 1 1 d . . . B 3
H04A H 0.4852 0.5850 0.2634 0.045 Uiso 1 1 calc R U . B 3
H04B H 0.4987 0.6927 0.2554 0.045 Uiso 1 1 calc R U . B 3
H04C H 0.5449 0.6258 0.2948 0.045 Uiso 1 1 calc R U . B 3
C105 C 0.4923(2) 0.8202(4) 0.3768(3) 0.0207(11) Uani 1 1 d . . . B 3
C106 C 0.4545(2) 0.8463(4) 0.3278(3) 0.0218(11) Uani 1 1 d . . . B 3
H106 H 0.4339 0.8001 0.3009 0.026 Uiso 1 1 calc R U . B 3
C107 C 0.44336(19) 0.9306(4) 0.3133(3) 0.0193(10) Uani 1 1 d . . . B 3
C108 C 0.4063(2) 0.9566(4) 0.2593(3) 0.0232(11) Uani 1 1 d . . . B 3
C109 C 0.3773(2) 0.8965(4) 0.2122(3) 0.0264(12) Uani 1 1 d . . . B 3
H09A H 0.3452 0.9299 0.1870 0.032 Uiso 1 1 calc R U . B 3
H09B H 0.3612 0.8458 0.2402 0.032 Uiso 1 1 calc R U . B 3
C110 C 0.4121(2) 0.8582(5) 0.1603(3) 0.0330(13) Uani 1 1 d . . . B 3
H10A H 0.3893 0.8165 0.1287 0.040 Uiso 1 1 calc R U . B 3
H10B H 0.4274 0.9080 0.1317 0.040 Uiso 1 1 calc R U . B 3
H10C H 0.4435 0.8239 0.1848 0.040 Uiso 1 1 calc R U . B 3
C111 C 0.7186(5) 0.5000 0.1702(6) 0.049(2) Uani 1 2 d S T P C 3
H111 H 0.7460 0.5000 0.1349 0.059 Uiso 1 2 calc R U P C 3
C112 C 0.7343(4) 0.5000 0.2355(5) 0.039(2) Uani 1 2 d S T P C 3
H112 H 0.7738 0.5000 0.2499 0.047 Uiso 1 2 calc R U P C 3
C113 C 0.6970(4) 0.5000 0.2841(5) 0.039(2) Uani 1 2 d S T P C 3
H113 H 0.7093 0.5000 0.3337 0.046 Uiso 1 2 calc R U P C 3
C114 C 0.6444(4) 0.5000 0.2654(6) 0.046(2) Uani 1 2 d S T P C 3
H114 H 0.6170 0.5000 0.3006 0.055 Uiso 1 2 calc R U P C 3
C115 C 0.6287(5) 0.5000 0.1989(8) 0.071(4) Uani 1 2 d S T P C 3
H115 H 0.5892 0.5000 0.1846 0.085 Uiso 1 2 calc R U P C 3
C116 C 0.6650(6) 0.5000 0.1508(7) 0.067(3) Uani 1 2 d S T P C 3
H116 H 0.6526 0.5000 0.1012 0.080 Uiso 1 2 calc R U P C 3
C118 C 0.9540(7) 0.8796(13) 0.0273(10) 0.122(12) Uani 0.5 1 d G . P D -2
H118 H 0.9313 0.8867 0.0672 0.146 Uiso 0.5 1 calc R U P D -2
C122 C 0.9943(7) 0.8095(11) 0.0271(8) 0.073(9) Uani 0.5 1 d G . P D -2
H122 H 0.9991 0.7687 0.0669 0.087 Uiso 0.5 1 calc R U P D -2
C117 C 1.0275(6) 0.7992(12) -0.0314(9) 0.19(3) Uani 0.5 1 d G . P D -2
H117 H 1.0551 0.7512 -0.0315 0.224 Uiso 0.5 1 calc R U P D -2
C121 C 1.0205(7) 0.8589(15) -0.0897(7) 0.090(8) Uani 0.5 1 d G . P D -2
H121 H 1.0433 0.8519 -0.1297 0.109 Uiso 0.5 1 calc R U P D -2
C119 C 0.9802(10) 0.9290(12) -0.0895(10) 0.162(17) Uani 0.5 1 d G . P D -2
H119 H 0.9754 0.9699 -0.1293 0.194 Uiso 0.5 1 calc R U P D -2
C120 C 0.9470(9) 0.9394(12) -0.0310(13) 0.18(2) Uani 0.5 1 d G . P D -2
H120 H 0.9194 0.9873 -0.0309 0.214 Uiso 0.5 1 calc R U P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3436 0.9622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.1694 3.0922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C3 C78 125.4(17) . .
C2 C3 C4 123.6(11) . .
C78 C3 C4 106.7(16) . .
Y3 C3 Y3 68.1(3) . 6_575
C62 C8 C56 110(2) . .
C62 C8 C4 123.0(19) . .
C56 C8 C4 121.2(11) . .
Y4 C8 Y4 60.5(5) . 6_575
C63 C34 C89 114.5(18) . .
C63 C34 C54 106.6(14) . .
C89 C34 C54 130.6(12) . .
C32 C54 C65 125(3) . .
C32 C54 C34 129.7(16) . .
C65 C54 C34 102.5(17) . .
C38 C82 C5 113.7(18) . .
C38 C82 C42 121(3) . .
C5 C82 C42 116(2) . .
C87 C80 C50 104(2) . .
C87 C80 C2 131(3) . .
C50 C80 C2 122.3(19) . .
C40 C5 C41 106.9(18) . .
C40 C5 C82 126(2) . .
C41 C5 C82 115.6(18) . .
C40 C5 C90 35.1(11) . .
C41 C5 C90 71.8(12) . .
C82 C5 C90 146.6(15) . .
C52 C53 C42 134(3) . .
C52 C53 C85 116(3) . .
C42 C53 C85 104.2(18) . .
C52 C53 C45 23.2(16) . .
C42 C53 C45 148(2) . .
C85 C53 C45 92.8(18) . .
C52 C45 C50 123(3) . .
C52 C45 C33 123(2) . .
C50 C45 C33 109.1(18) . .
C52 C45 C53 26.1(16) . .
C50 C45 C53 139(2) . .
C33 C45 C53 97.5(17) . .
C45 C52 C53 131(3) . .
C45 C52 C41 113(2) . .
C53 C52 C41 106(3) . .
C53 C42 C17 109.9(18) . .
C53 C42 C82 119(3) . .
C17 C42 C82 115(2) . .
C80 C87 C90 114(3) . .
C80 C87 C41 133(3) . .
C90 C87 C41 103.4(17) . .
C80 C87 C50 40.8(16) . .
C90 C87 C50 150.6(17) . .
C41 C87 C50 94.3(19) . .
C87 C41 C5 108.8(17) . .
C87 C41 C52 113(2) . .
C5 C41 C52 129(2) . .
C84 C33 C58 121(3) . .
C84 C33 C45 110(3) . .
C58 C33 C45 109.2(19) . .
C31 C17 C24 124.1(18) . .
C31 C17 C42 123(2) . .
C24 C17 C42 107.3(16) . .
C32 C31 C17 120(2) . .
C32 C31 C37 125(2) . .
C17 C31 C37 112(2) . .
C54 C32 C31 125(2) . .
C54 C32 C16 112(2) . .
C31 C32 C16 117.3(17) . .
C63 C6 C16 108(3) . .
C63 C6 C88 111(2) . .
C16 C6 C88 131(3) . .
C63 C6 C75 40.0(10) . .
C16 C6 C75 144(2) . .
C88 C6 C75 71.3(14) . .
C6 C16 C86 106(2) . .
C6 C16 C32 128(2) . .
C86 C16 C32 122.7(18) . .
C38 C37 C55 109.1(18) . .
C38 C37 C31 126(3) . .
C55 C37 C31 108(2) . .
C40 C90 C87 110.5(19) . .
C40 C90 C51 116(3) . .
C87 C90 C51 126(2) . .
C40 C90 C5 34.6(11) . .
C87 C90 C5 75.9(13) . .
C51 C90 C5 145(2) . .
C27 C89 C26 112(2) . .
C27 C89 C34 120(2) . .
C26 C89 C34 118.7(18) . .
C66 C88 C6 122(3) . .
C66 C88 C71 117(2) . .
C6 C88 C71 111.8(19) . .
C66 C88 C75 152(3) . .
C6 C88 C75 70.8(14) . .
C71 C88 C75 41.6(10) . .
C37 C38 C82 120(3) . .
C37 C38 C36 107(2) . .
C82 C38 C36 129(3) . .
C46 C83 C67 110(2) . .
C46 C83 C84 112(3) . .
C67 C83 C84 118(3) . .
C33 C84 C85 127(3) . .
C33 C84 C83 117(3) . .
C85 C84 C83 108(3) . .
C84 C85 C24 130(3) . .
C84 C85 C53 111(3) . .
C24 C85 C53 111.8(18) . .
C16 C86 C24 119(2) . .
C16 C86 C67 126(2) . .
C24 C86 C67 111(2) . .
C29 C28 C75 124(3) . .
C29 C28 C27 114(3) . .
C75 C28 C27 114(2) . .
C58 C81 C78 118.5(19) . .
C58 C81 C50 110.1(16) . .
C78 C81 C50 120.5(18) . .
C6 C63 C75 100.6(17) . .
C6 C63 C34 135(2) . .
C75 C63 C34 122(2) . .
C65 C64 C25 126(3) . .
C65 C64 C26 122(3) . .
C25 C64 C26 102.2(15) . .
C64 C65 C54 130(3) . .
C64 C65 C55 115(3) . .
C54 C65 C55 109(2) . .
C9 C56 C10 107.9(17) . .
C9 C56 C8 126.6(18) . .
C10 C56 C8 114.6(15) . .
C8 C62 C79 125(2) . .
C8 C62 C15 115(2) . .
C79 C62 C15 109.0(19) . .
C61 C60 C43 115.5(19) . .
C61 C60 C47 128(2) . .
C43 C60 C47 106.7(17) . .
C60 C61 C35 123(2) . .
C60 C61 C25 113(2) . .
C35 C61 C25 119(2) . .
C57 C59 C47 118(2) . .
C57 C59 C44 118(2) . .
C47 C59 C44 109.6(17) . .
C48 C57 C59 121(2) . .
C48 C57 C11 111(2) . .
C59 C57 C11 110(2) . .
C33 C58 C81 107.3(16) . .
C33 C58 C74 121(2) . .
C81 C58 C74 126(2) . .
C2 C1 C51 131(2) . .
C2 C1 C48 109(2) . .
C51 C1 C48 113(2) . .
C35 C55 C37 107.3(18) . .
C35 C55 C65 116(2) . .
C37 C55 C65 129(2) . .
C1 C2 C3 132.0(18) . .
C1 C2 C80 107(2) . .
C3 C2 C80 117.9(18) . .
C49 C4 C8 123.2(16) . .
C49 C4 C3 105.9(17) . .
C8 C4 C3 125.2(15) . .
C10 C7 C49 124(2) . .
C10 C7 C11 119.2(19) . .
C49 C7 C11 108.2(19) . .
C77 C9 C56 123(2) . .
C77 C9 C30 118(2) . .
C56 C9 C30 110(2) . .
C7 C10 C56 122.4(19) . .
C7 C10 C14 118(2) . .
C56 C10 C14 108.7(16) . .
C12 C11 C7 114(3) . .
C12 C11 C57 135(2) . .
C7 C11 C57 101.1(18) . .
C11 C12 C13 124(3) . .
C11 C12 C23 109(3) . .
C13 C12 C23 122(3) . .
C14 C13 C12 117(3) . .
C14 C13 C20 122(3) . .
C12 C13 C20 114(2) . .
C13 C14 C10 127(2) . .
C13 C14 C30 117(2) . .
C10 C14 C30 107.2(16) . .
C62 C15 C78 126(3) . .
C62 C15 C73 104.5(17) . .
C78 C15 C73 120(2) . .
C30 C18 C29 131(3) . .
C30 C18 C19 115(3) . .
C29 C18 C19 106(3) . .
C20 C19 C18 123(2) . .
C20 C19 C27 119(2) . .
C18 C19 C27 108(2) . .
C21 C20 C19 116(2) . .
C21 C20 C13 121(2) . .
C19 C20 C13 116(3) . .
C20 C21 C22 125(2) . .
C20 C21 C26 124(2) . .
C22 C21 C26 104.8(16) . .
C23 C22 C21 119(2) . .
C23 C22 C25 123(2) . .
C21 C22 C25 111.4(18) . .
C22 C23 C12 118(3) . .
C22 C23 C47 114(2) . .
C12 C23 C47 116(3) . .
C85 C24 C86 122(2) . .
C85 C24 C17 104.7(16) . .
C86 C24 C17 116.6(17) . .
C61 C25 C22 123(2) . .
C61 C25 C64 116(2) . .
C22 C25 C64 109.3(16) . .
C89 C26 C21 124(2) . .
C89 C26 C64 114(2) . .
C21 C26 C64 111.7(16) . .
C89 C27 C28 125(2) . .
C89 C27 C19 125(2) . .
C28 C27 C19 101.5(19) . .
C28 C29 C18 109(3) . .
C28 C29 C76 124(4) . .
C18 C29 C76 115(3) . .
C18 C30 C9 115(3) . .
C18 C30 C14 128(3) . .
C9 C30 C14 106.3(17) . .
C55 C35 C61 126(2) . .
C55 C35 C36 107.2(18) . .
C61 C35 C36 118(2) . .
C39 C36 C38 121(3) . .
C39 C36 C35 121(2) . .
C38 C36 C35 109.2(19) . .
C36 C39 C43 118(2) . .
C36 C39 C40 113(2) . .
C43 C39 C40 114(2) . .
C5 C40 C90 110(2) . .
C5 C40 C39 116(2) . .
C90 C40 C39 125(2) . .
C39 C43 C44 116(3) . .
C39 C43 C60 124(2) . .
C44 C43 C60 109.8(18) . .
C43 C44 C59 105.2(17) . .
C43 C44 C51 130(3) . .
C59 C44 C51 119(2) . .
C74 C46 C83 128(2) . .
C74 C46 C68 121(2) . .
C83 C46 C68 105.7(19) . .
C59 C47 C60 106.5(18) . .
C59 C47 C23 131(3) . .
C60 C47 C23 117(2) . .
C57 C48 C1 124(2) . .
C57 C48 C49 108(2) . .
C1 C48 C49 123(2) . .
C4 C49 C7 114(2) . .
C4 C49 C48 126(2) . .
C7 C49 C48 110(2) . .
C80 C50 C45 129(2) . .
C80 C50 C81 117.8(17) . .
C45 C50 C81 103.6(16) . .
C80 C50 C87 35.5(12) . .
C45 C50 C87 95.4(16) . .
C81 C50 C87 150.1(16) . .
C90 C51 C1 110(2) . .
C90 C51 C44 118(2) . .
C1 C51 C44 123(2) . .
C88 C66 C68 127(2) . .
C88 C66 C67 116(3) . .
C68 C66 C67 110.3(19) . .
C83 C67 C66 105.0(19) . .
C83 C67 C86 128(3) . .
C66 C67 C86 118(2) . .
C69 C68 C66 116(2) . .
C69 C68 C46 125(3) . .
C66 C68 C46 106.7(18) . .
C72 C69 C70 130(3) . .
C72 C69 C68 110(3) . .
C70 C69 C68 115(2) . .
C71 C70 C69 129(2) . .
C71 C70 C76 109(2) . .
C69 C70 C76 114(2) . .
C70 C71 C88 114.5(19) . .
C70 C71 C75 139(2) . .
C88 C71 C75 97.4(17) . .
C69 C72 C73 128(3) . .
C69 C72 C79 116(3) . .
C73 C72 C79 106.4(19) . .
C72 C73 C74 116(2) . .
C72 C73 C15 110.1(18) . .
C74 C73 C15 125(2) . .
C46 C74 C73 119(2) . .
C46 C74 C58 120(2) . .
C73 C74 C58 111.3(19) . .
C28 C75 C63 122(2) . .
C28 C75 C71 106(2) . .
C63 C75 C71 116.5(18) . .
C28 C75 C6 152(2) . .
C63 C75 C6 39.4(10) . .
C71 C75 C6 78.7(13) . .
C28 C75 C88 142(2) . .
C63 C75 C88 76.9(12) . .
C71 C75 C88 41.1(10) . .
C6 C75 C88 37.9(7) . .
C77 C76 C29 117(4) . .
C77 C76 C70 122(3) . .
C29 C76 C70 117(3) . .
C9 C77 C76 124(3) . .
C9 C77 C79 110(3) . .
C76 C77 C79 117(3) . .
C15 C78 C81 117.0(17) . .
C15 C78 C3 123(2) . .
C81 C78 C3 115.8(17) . .
C62 C79 C72 109.3(19) . .
C62 C79 C77 123(3) . .
C72 C79 C77 120(3) . .
Y2 Y1 Y3 149.9(5) 6_575 .
Y2 Y1 Y4 135.2(5) 6_575 6_575
Y3 Y1 Y4 26.6(4) . 6_575
Y2 Y1 C91 67.1(5) 6_575 .
Y3 Y1 C91 82.8(4) . .
Y4 Y1 C91 76.8(4) 6_575 .
Y2 Y1 C92 89.4(5) 6_575 .
Y3 Y1 C92 61.3(4) . .
Y4 Y1 C92 50.8(4) 6_575 .
C91 Y1 C92 26.2(4) . .
Y2 Y1 Y3 99.7(4) 6_575 6_575
Y3 Y1 Y3 51.7(3) . 6_575
Y4 Y1 Y3 58.4(3) 6_575 6_575
C91 Y1 Y3 36.0(3) . 6_575
C92 Y1 Y3 31.4(3) . 6_575
Y2 Y1 Y4 108.5(4) 6_575 .
Y3 Y1 Y4 41.3(3) . .
Y4 Y1 Y4 41.1(4) 6_575 .
C91 Y1 Y4 41.5(4) . .
C92 Y1 Y4 23.1(3) . .
Y3 Y1 Y4 18.39(17) 6_575 .
Y2 Y1 Y1 85.1(4) 6_575 6_575
Y3 Y1 Y1 66.6(3) . 6_575
Y4 Y1 Y1 71.4(3) 6_575 6_575
C91 Y1 Y1 25.2(3) . 6_575
C92 Y1 Y1 32.8(2) . 6_575
Y3 Y1 Y1 14.87(9) 6_575 6_575
Y4 Y1 Y1 30.27(18) . 6_575
Y2 Y1 Y2 71.0(4) 6_575 .
Y3 Y1 Y2 80.5(3) . .
Y4 Y1 Y2 82.6(3) 6_575 .
C91 Y1 Y2 17.5(3) . .
C92 Y1 Y2 36.9(3) . .
Y3 Y1 Y2 28.88(16) 6_575 .
Y4 Y1 Y2 42.1(2) . .
Y1 Y1 Y2 14.13(12) 6_575 .
Y1 Y2 Y3 15.4(2) 6_575 6_575
Y1 Y2 C91 86.4(5) 6_575 .
Y3 Y2 C91 70.9(4) 6_575 .
Y1 Y2 C92 68.0(4) 6_575 .
Y3 Y2 C92 53.0(3) 6_575 .
C91 Y2 C92 23.0(4) . .
Y1 Y2 Y4 30.6(3) 6_575 .
Y3 Y2 Y4 20.4(2) 6_575 .
C91 Y2 Y4 63.3(4) . .
C92 Y2 Y4 41.2(3) . .
Y1 Y2 Y2 94.9(4) 6_575 6_575
Y3 Y2 Y2 80.4(2) 6_575 6_575
C91 Y2 Y2 20.2(4) . 6_575
C92 Y2 Y2 41.7(3) . 6_575
Y4 Y2 Y2 78.4(2) . 6_575
Y1 Y2 Y3 66.2(4) 6_575 .
Y3 Y2 Y3 51.5(3) 6_575 .
C91 Y2 Y3 25.2(4) . .
C92 Y2 Y3 27.5(2) . .
Y4 Y2 Y3 51.8(2) . .
Y2 Y2 Y3 28.85(16) 6_575 .
Y1 Y2 Y1 80.8(4) 6_575 .
Y3 Y2 Y1 66.3(2) 6_575 .
C91 Y2 Y1 19.0(3) . .
C92 Y2 Y1 33.8(2) . .
Y4 Y2 Y1 65.8(2) . .
Y2 Y2 Y1 14.13(12) 6_575 .
Y3 Y2 Y1 14.83(9) . .
Y1 Y3 Y4 131.1(7) . 6_575
Y1 Y3 Y2 14.7(2) . 6_575
Y4 Y3 Y2 125.6(6) 6_575 6_575
Y1 Y3 C92 92.9(5) . .
Y4 Y3 C92 65.0(6) 6_575 .
Y2 Y3 C92 78.6(4) 6_575 .
Y1 Y3 C91 70.9(4) . .
Y4 Y3 C91 91.6(6) 6_575 .
Y2 Y3 C91 56.2(3) 6_575 .
C92 Y3 C91 27.0(4) . .
Y1 Y3 C3 128.5(6) . .
Y4 Y3 C3 98.1(7) 6_575 .
Y2 Y3 C3 126.0(5) 6_575 .
C92 Y3 C3 96.3(4) . .
C91 Y3 C3 97.6(3) . .
Y1 Y3 Y4 126.2(4) . .
Y4 Y3 Y4 56.2(7) 6_575 .
Y2 Y3 Y4 111.5(3) 6_575 .
C92 Y3 Y4 36.1(4) . .
C91 Y3 Y4 55.3(3) . .
C3 Y3 Y4 65.1(3) . .
Y1 Y3 Y3 113.4(3) . 6_575
Y4 Y3 Y3 78.4(6) 6_575 6_575
Y2 Y3 Y3 99.6(2) 6_575 6_575
C92 Y3 Y3 40.6(3) . 6_575
C91 Y3 Y3 46.8(3) . 6_575
C3 Y3 Y3 55.95(16) . 6_575
Y4 Y3 Y3 22.2(2) . 6_575
Y1 Y3 Y1 98.5(3) . 6_575
Y4 Y3 Y1 88.1(5) 6_575 6_575
Y2 Y3 Y1 84.8(2) 6_575 6_575
C92 Y3 Y1 36.4(3) . 6_575
C91 Y3 Y1 34.0(2) . 6_575
C3 Y3 Y1 64.59(19) . 6_575
Y4 Y3 Y1 33.6(2) . 6_575
Y3 Y3 Y1 14.87(9) 6_575 6_575
Y1 Y3 Y2 84.6(3) . .
Y4 Y3 Y2 95.3(5) 6_575 .
Y2 Y3 Y2 70.8(3) 6_575 .
C92 Y3 Y2 34.5(3) . .
C91 Y3 Y2 22.0(2) . .
C3 Y3 Y2 75.6(3) . .
Y4 Y3 Y2 45.0(2) . .
Y3 Y3 Y2 28.85(16) 6_575 .
Y1 Y3 Y2 14.11(11) 6_575 .
Y3 Y4 C92 79.9(5) 6_575 .
Y3 Y4 Y1 22.3(4) 6_575 6_575
C92 Y4 Y1 73.3(4) . 6_575
Y3 Y4 C91 61.0(4) 6_575 .
C92 Y4 C91 19.4(3) . .
Y1 Y4 C91 54.2(3) 6_575 .
Y3 Y4 C8 107.8(7) 6_575 .
C92 Y4 C8 104.6(6) . .
Y1 Y4 C8 130.0(5) 6_575 .
C91 Y4 C8 113.0(4) . .
Y3 Y4 Y4 101.6(6) 6_575 6_575
C92 Y4 Y4 45.8(4) . 6_575
Y1 Y4 Y4 108.6(3) 6_575 6_575
C91 Y4 Y4 59.6(3) . 6_575
C8 Y4 Y4 59.7(2) . 6_575
Y3 Y4 Y2 34.0(5) 6_575 .
C92 Y4 Y2 61.6(4) . .
Y1 Y4 Y2 14.18(17) 6_575 .
C91 Y4 Y2 43.4(3) . .
C8 Y4 Y2 137.6(5) . .
Y4 Y4 Y2 101.6(2) 6_575 .
Y3 Y4 Y3 79.4(5) 6_575 .
C92 Y4 Y3 39.8(4) . .
Y1 Y4 Y3 87.9(3) 6_575 .
C91 Y4 Y3 46.0(2) . .
C8 Y4 Y3 67.2(3) . .
Y4 Y4 Y3 22.2(2) 6_575 .
Y2 Y4 Y3 83.2(2) . .
Y3 Y4 Y1 73.5(5) 6_575 .
C92 Y4 Y1 29.1(3) . .
Y1 Y4 Y1 78.4(2) 6_575 .
C91 Y4 Y1 33.48(19) . .
C8 Y4 Y1 79.7(3) . .
Y4 Y4 Y1 30.27(17) 6_575 .
Y2 Y4 Y1 72.1(2) . .
Y3 Y4 Y1 12.50(10) . .
C92 C91 Y2 107.8(5) . .
C92 C91 Y2 107.8(5) . 6_575
Y2 C91 Y2 139.6(8) . 6_575
C92 C91 Y1 85.9(5) . .
Y2 C91 Y1 143.4(6) . .
Y2 C91 Y1 26.5(2) 6_575 .
C92 C91 Y1 85.9(5) . 6_575
Y2 C91 Y1 26.5(2) . 6_575
Y2 C91 Y1 143.4(6) 6_575 6_575
Y1 C91 Y1 129.5(5) . 6_575
C92 C91 Y3 64.2(6) . .
Y2 C91 Y3 132.9(6) . .
Y2 C91 Y3 52.9(3) 6_575 .
Y1 C91 Y3 26.34(18) . .
Y1 C91 Y3 110.0(5) 6_575 .
C92 C91 Y3 64.2(6) . 6_575
Y2 C91 Y3 52.9(3) . 6_575
Y2 C91 Y3 132.9(6) 6_575 6_575
Y1 C91 Y3 110.0(5) . 6_575
Y1 C91 Y3 26.34(18) 6_575 6_575
Y3 C91 Y3 86.3(5) . 6_575
C92 C91 Y4 37.3(5) . .
Y2 C91 Y4 73.4(4) . .
Y2 C91 Y4 131.6(6) 6_575 .
Y1 C91 Y4 105.1(5) . .
Y1 C91 Y4 49.0(3) 6_575 .
Y3 C91 Y4 78.7(5) . .
Y3 C91 Y4 27.4(3) 6_575 .
C92 C91 Y4 37.3(5) . 6_575
Y2 C91 Y4 131.6(6) . 6_575
Y2 C91 Y4 73.4(4) 6_575 6_575
Y1 C91 Y4 49.0(3) . 6_575
Y1 C91 Y4 105.1(5) 6_575 6_575
Y3 C91 Y4 27.4(3) . 6_575
Y3 C91 Y4 78.7(5) 6_575 6_575
Y4 C91 Y4 60.8(6) . 6_575
C91 C92 Y4 123.3(7) . .
C91 C92 Y4 123.3(7) . 6_575
Y4 C92 Y4 88.5(9) . 6_575
C91 C92 Y3 88.8(6) . 6_575
Y4 C92 Y3 35.1(4) . 6_575
Y4 C92 Y3 104.0(7) 6_575 6_575
C91 C92 Y3 88.8(6) . .
Y4 C92 Y3 104.0(7) . .
Y4 C92 Y3 35.1(4) 6_575 .
Y3 C92 Y3 98.9(6) 6_575 .
C91 C92 Y1 67.9(4) . .
Y4 C92 Y1 127.8(6) . .
Y4 C92 Y1 55.9(4) 6_575 .
Y3 C92 Y1 112.1(5) 6_575 .
Y3 C92 Y1 25.83(19) . .
C91 C92 Y1 67.9(4) . 6_575
Y4 C92 Y1 55.9(4) . 6_575
Y4 C92 Y1 127.8(6) 6_575 6_575
Y3 C92 Y1 25.83(19) 6_575 6_575
Y3 C92 Y1 112.1(5) . 6_575
Y1 C92 Y1 114.3(5) . 6_575
C91 C92 Y2 49.2(3) . .
Y4 C92 Y2 77.2(4) . .
Y4 C92 Y2 145.1(7) 6_575 .
Y3 C92 Y2 48.4(3) 6_575 .
Y3 C92 Y2 118.0(5) . .
Y1 C92 Y2 109.3(5) . .
Y1 C92 Y2 22.67(19) 6_575 .
C91 C92 Y2 49.2(3) . 6_575
Y4 C92 Y2 145.1(6) . 6_575
Y4 C92 Y2 77.2(4) 6_575 6_575
Y3 C92 Y2 118.0(5) 6_575 6_575
Y3 C92 Y2 48.4(3) . 6_575
Y1 C92 Y2 22.66(19) . 6_575
Y1 C92 Y2 109.3(5) 6_575 6_575
Y2 C92 Y2 96.5(5) . 6_575
N3 Ni N1 178.5(3) . .
N3 Ni N2 89.87(12) . 6_575
N1 Ni N2 90.10(12) . 6_575
N3 Ni N2 89.87(12) . .
N1 Ni N2 90.10(12) . .
N2 Ni N2 177.8(3) 6_575 .
C107 N1 C107 104.5(6) 6_575 .
C107 N1 Ni 127.8(3) 6_575 .
C107 N1 Ni 127.8(3) . .
C98 N2 C105 104.4(5) . .
C98 N2 Ni 128.1(4) . .
C105 N2 Ni 127.5(4) . .
C96 N3 C96 104.6(6) . 6_575
C96 N3 Ni 127.6(3) . .
C96 N3 Ni 127.6(3) 6_575 .
C94 C93 H93A 109.5 . .
C94 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C94 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C95 C94 C93 111.7(5) . .
C95 C94 H94A 109.3 . .
C93 C94 H94A 109.3 . .
C95 C94 H94B 109.3 . .
C93 C94 H94B 109.3 . .
H94A C94 H94B 107.9 . .
C95 C95 C96 106.4(3) 6_575 .
C95 C95 C94 128.9(3) 6_575 .
C96 C95 C94 124.5(5) . .
C97 C96 N3 125.9(5) . .
C97 C96 C95 122.8(5) . .
N3 C96 C95 111.2(5) . .
C97 C96 C96 163.5(3) . 6_575
N3 C96 C96 37.7(3) . 6_575
C95 C96 C96 73.6(3) . 6_575
C96 C97 C98 123.7(5) . .
C96 C97 H97 118.2 . .
C98 C97 H97 118.2 . .
N2 C98 C97 124.8(5) . .
N2 C98 C99 112.0(5) . .
C97 C98 C99 123.2(5) . .
N2 C98 C105 37.9(3) . .
C97 C98 C105 162.7(5) . .
C99 C98 C105 74.1(4) . .
C102 C99 C98 106.0(5) . .
C102 C99 C100 128.8(6) . .
C98 C99 C100 125.1(5) . .
C99 C100 C101 113.7(5) . .
C99 C100 H00A 108.8 . .
C101 C100 H00A 108.8 . .
C99 C100 H00B 108.8 . .
C101 C100 H00B 108.8 . .
H00A C100 H00B 107.7 . .
C100 C101 H01A 109.5 . .
C100 C101 H01B 109.5 . .
H01A C101 H01B 109.5 . .
C100 C101 H01C 109.5 . .
H01A C101 H01C 109.5 . .
H01B C101 H01C 109.5 . .
C99 C102 C105 106.4(5) . .
C99 C102 C103 128.5(6) . .
C105 C102 C103 125.1(5) . .
C102 C103 C104 113.6(5) . .
C102 C103 H03A 108.9 . .
C104 C103 H03A 108.9 . .
C102 C103 H03B 108.9 . .
C104 C103 H03B 108.9 . .
H03A C103 H03B 107.7 . .
C103 C104 H04A 109.5 . .
C103 C104 H04B 109.5 . .
H04A C104 H04B 109.5 . .
C103 C104 H04C 109.5 . .
H04A C104 H04C 109.5 . .
H04B C104 H04C 109.5 . .
N2 C105 C106 125.3(5) . .
N2 C105 C102 111.2(5) . .
C106 C105 C102 123.5(5) . .
N2 C105 C98 37.7(3) . .
C106 C105 C98 163.0(5) . .
C102 C105 C98 73.5(3) . .
C107 C106 C105 123.7(5) . .
C107 C106 H106 118.2 . .
C105 C106 H106 118.2 . .
N1 C107 C106 125.6(5) . .
N1 C107 C108 111.4(5) . .
C106 C107 C108 122.9(5) . .
N1 C107 C107 37.8(3) . 6_575
C106 C107 C107 163.4(3) . 6_575
C108 C107 C107 73.7(3) . 6_575
C108 C108 C107 106.3(3) 6_575 .
C108 C108 C109 129.0(3) 6_575 .
C107 C108 C109 124.6(5) . .
C108 C109 C110 113.2(5) . .
C108 C109 H09A 108.9 . .
C110 C109 H09A 108.9 . .
C108 C109 H09B 108.9 . .
C110 C109 H09B 108.9 . .
H09A C109 H09B 107.8 . .
C109 C110 H10A 109.5 . .
C109 C110 H10B 109.5 . .
H10A C110 H10B 109.5 . .
C109 C110 H10C 109.5 . .
H10A C110 H10C 109.5 . .
H10B C110 H10C 109.5 . .
C112 C111 C116 119.6(12) . .
C112 C111 H111 120.2 . .
C116 C111 H111 120.2 . .
C111 C112 C113 120.5(10) . .
C111 C112 H112 119.7 . .
C113 C112 H112 119.7 . .
C114 C113 C112 120.1(10) . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C113 C114 C115 119.1(11) . .
C113 C114 H114 120.4 . .
C115 C114 H114 120.4 . .
C114 C115 C116 121.3(11) . .
C114 C115 H115 119.4 . .
C116 C115 H115 119.4 . .
C115 C116 C111 119.4(12) . .
C115 C116 H116 120.3 . .
C111 C116 H116 120.3 . .
C122 C118 C120 120.0 . .
C122 C118 H118 120.0 . .
C120 C118 H118 120.0 . .
C117 C122 C118 120.0 . .
C117 C122 H122 120.0 . .
C118 C122 H122 120.0 . .
C121 C117 C122 120.0 . .
C121 C117 H117 120.0 . .
C122 C117 H117 120.0 . .
C117 C121 C119 120.0 . .
C117 C121 H121 120.0 . .
C119 C121 H121 120.0 . .
C121 C119 C120 120.0 . .
C121 C119 H119 120.0 . .
C120 C119 H119 120.0 . .
C119 C120 C118 120.0 . .
C119 C120 H120 120.0 . .
C118 C120 H120 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 C2 1.249(16) .
C3 C78 1.362(16) .
C3 C4 1.46(2) .
C3 Y3 2.827(12) .
C3 Y3 2.827(12) 6_575
C8 C62 1.25(2) .
C8 C56 1.336(16) .
C8 C4 1.337(17) .
C8 Y4 2.656(15) .
C8 Y4 2.656(15) 6_575
C34 C63 1.302(17) .
C34 C89 1.342(18) .
C34 C54 1.42(3) .
C54 C32 1.18(2) .
C54 C65 1.37(3) .
C82 C38 1.25(3) .
C82 C5 1.35(3) .
C82 C42 1.42(3) .
C80 C87 1.15(2) .
C80 C50 1.30(2) .
C80 C2 1.385(18) .
C5 C40 1.23(2) .
C5 C41 1.31(2) .
C5 C90 2.03(3) .
C53 C52 1.18(3) .
C53 C42 1.31(2) .
C53 C85 1.39(2) .
C53 C45 2.04(4) .
C45 C52 1.06(3) .
C45 C50 1.341(19) .
C45 C33 1.35(2) .
C52 C41 1.50(3) .
C42 C17 1.39(2) .
C87 C90 1.30(2) .
C87 C41 1.303(19) .
C87 C50 1.93(3) .
C33 C84 1.26(4) .
C33 C58 1.30(2) .
C17 C31 1.35(2) .
C17 C24 1.367(19) .
C31 C32 1.30(2) .
C31 C37 1.37(3) .
C32 C16 1.42(2) .
C6 C63 1.28(2) .
C6 C16 1.28(3) .
C6 C88 1.29(2) .
C6 C75 1.98(3) .
C16 C86 1.33(2) .
C37 C38 1.25(2) .
C37 C55 1.36(2) .
C90 C40 1.25(2) .
C90 C51 1.31(3) .
C89 C27 1.267(19) .
C89 C26 1.30(3) .
C88 C66 1.237(19) .
C88 C71 1.32(2) .
C88 C75 1.99(3) .
C38 C36 1.31(2) .
C83 C46 1.29(2) .
C83 C67 1.30(2) .
C83 C84 1.57(4) .
C84 C85 1.30(4) .
C85 C24 1.34(2) .
C86 C24 1.36(2) .
C86 C67 1.39(4) .
C28 C29 1.26(4) .
C28 C75 1.267(19) .
C28 C27 1.311(18) .
C81 C58 1.321(19) .
C81 C78 1.358(18) .
C81 C50 1.392(18) .
C63 C75 1.296(19) .
C64 C65 1.26(3) .
C64 C25 1.35(2) .
C64 C26 1.41(2) .
C65 C55 1.46(4) .
C56 C9 1.306(19) .
C56 C10 1.326(19) .
C62 C79 1.31(2) .
C62 C15 1.327(19) .
C60 C61 1.260(19) .
C60 C43 1.333(19) .
C60 C47 1.33(2) .
C61 C35 1.302(19) .
C61 C25 1.32(3) .
C59 C57 1.297(19) .
C59 C47 1.32(2) .
C59 C44 1.33(2) .
C57 C48 1.27(2) .
C57 C11 1.46(4) .
C58 C74 1.375(19) .
C1 C2 1.22(3) .
C1 C51 1.31(2) .
C1 C48 1.35(2) .
C55 C35 1.257(19) .
C4 C49 1.29(2) .
C7 C10 1.285(19) .
C7 C49 1.327(18) .
C7 C11 1.44(3) .
C9 C77 1.30(5) .
C9 C30 1.34(2) .
C10 C14 1.340(18) .
C11 C12 1.34(3) .
C12 C13 1.35(4) .
C12 C23 1.40(3) .
C13 C14 1.19(3) .
C13 C20 1.41(3) .
C14 C30 1.35(2) .
C15 C78 1.330(19) .
C15 C73 1.35(2) .
C18 C30 1.21(4) .
C18 C29 1.30(3) .
C18 C19 1.34(4) .
C19 C20 1.28(4) .
C19 C27 1.40(3) .
C20 C21 1.25(3) .
C21 C22 1.31(2) .
C21 C26 1.34(2) .
C22 C23 1.29(3) .
C22 C25 1.34(2) .
C23 C47 1.41(4) .
C29 C76 1.33(4) .
C35 C36 1.321(19) .
C36 C39 1.26(2) .
C39 C43 1.28(2) .
C39 C40 1.57(4) .
C43 C44 1.31(2) .
C44 C51 1.33(2) .
C46 C74 1.19(3) .
C46 C68 1.331(19) .
C48 C49 1.40(3) .
C66 C68 1.29(2) .
C66 C67 1.30(2) .
C68 C69 1.29(2) .
C69 C72 1.26(3) .
C69 C70 1.284(19) .
C70 C71 1.244(18) .
C70 C76 1.37(4) .
C71 C75 1.330(19) .
C72 C73 1.31(2) .
C72 C79 1.31(2) .
C73 C74 1.32(2) .
C76 C77 1.32(4) .
C77 C79 1.40(4) .
Y1 Y2 0.986(8) 6_575
Y1 Y3 1.035(6) .
Y1 Y4 2.052(11) 6_575
Y1 C91 2.204(5) .
Y1 C92 2.372(6) .
Y1 Y3 3.700(6) 6_575
Y1 Y4 3.858(9) .
Y1 Y1 3.987(4) 6_575
Y1 Y2 4.024(6) .
Y2 Y1 0.986(8) 6_575
Y2 Y3 1.951(10) 6_575
Y2 C91 2.034(7) .
Y2 C92 2.559(10) .
Y2 Y4 2.838(13) .
Y2 Y2 3.818(12) 6_575
Y2 Y3 3.987(8) .
Y3 Y4 1.217(11) 6_575
Y3 Y2 1.951(10) 6_575
Y3 C92 2.084(9) .
Y3 C91 2.314(10) .
Y3 Y4 3.155(11) .
Y3 Y3 3.166(12) 6_575
Y3 Y1 3.700(6) 6_575
Y4 Y3 1.217(11) 6_575
Y4 C92 1.918(12) .
Y4 Y1 2.052(11) 6_575
Y4 C91 2.645(14) .
Y4 Y4 2.68(2) 6_575
C91 C92 1.052(16) .
C91 Y2 2.034(7) 6_575
C91 Y1 2.204(5) 6_575
C91 Y3 2.314(10) 6_575
C91 Y4 2.645(14) 6_575
C92 Y4 1.918(12) 6_575
C92 Y3 2.084(9) 6_575
C92 Y1 2.372(6) 6_575
C92 Y2 2.559(10) 6_575
Ni N3 1.815(6) .
Ni N1 1.815(6) .
Ni N2 1.833(4) 6_575
Ni N2 1.833(4) .
N1 C107 1.272(6) 6_575
N1 C107 1.272(6) .
N2 C98 1.258(6) .
N2 C105 1.265(6) .
N3 C96 1.272(6) .
N3 C96 1.272(6) 6_575
C93 C94 1.420(8) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C95 1.387(7) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C95 1.251(12) 6_575
C95 C96 1.348(7) .
C96 C97 1.269(8) .
C96 C96 2.014(11) 6_575
C97 C98 1.294(7) .
C97 H97 0.9500 .
C98 C99 1.333(8) .
C98 C105 1.993(7) .
C99 C102 1.246(7) .
C99 C100 1.399(8) .
C100 C101 1.417(8) .
C100 H00A 0.9900 .
C100 H00B 0.9900 .
C101 H01A 0.9800 .
C101 H01B 0.9800 .
C101 H01C 0.9800 .
C102 C105 1.340(8) .
C102 C103 1.403(8) .
C103 C104 1.408(9) .
C103 H03A 0.9900 .
C103 H03B 0.9900 .
C104 H04A 0.9800 .
C104 H04B 0.9800 .
C104 H04C 0.9800 .
C105 C106 1.289(7) .
C106 C107 1.274(8) .
C106 H106 0.9500 .
C107 C108 1.341(7) .
C107 C107 2.012(11) 6_575
C108 C108 1.258(11) 6_575
C108 C109 1.384(8) .
C109 C110 1.419(8) .
C109 H09A 0.9900 .
C109 H09B 0.9900 .
C110 H10A 0.9800 .
C110 H10B 0.9800 .
C110 H10C 0.9800 .
C111 C112 1.249(14) .
C111 C116 1.291(17) .
C111 H111 0.9500 .
C112 C113 1.301(13) .
C112 H112 0.9500 .
C113 C114 1.264(13) .
C113 H113 0.9500 .
C114 C115 1.270(17) .
C114 H114 0.9500 .
C115 C116 1.277(19) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C118 C122 1.3900 .
C118 C120 1.3900 .
C118 H118 0.9500 .
C122 C117 1.3900 .
C122 H122 0.9500 .
C117 C121 1.3900 .
C117 H117 0.9500 .
C121 C119 1.3900 .
C121 H121 0.9500 .
C119 C120 1.3900 .
C119 H119 0.9500 .
C120 H120 0.9500 .
