#------------------------------------------------------------------------------
#$Date: 2019-03-27 01:30:51 +0200 (Wed, 27 Mar 2019) $
#$Revision: 214354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550796.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_1550796
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            'C136 H56 N4 Ni Y2'
_chemical_formula_weight         1982.37
_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
;
2017-01-19 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.976(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4570(19)
_cell_length_b                   14.3210(12)
_cell_length_c                   18.5441(18)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6845
_cell_measurement_theta_min      2.4635
_cell_volume                     6214.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0914
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51562
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.011
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     875
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1976P)²+35.7548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3037
_refine_ls_wR_factor_ref         0.3224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             7383
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           Y2C2C86-15
_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               1550796
_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   0.638
_shelx_estimated_absorpt_t_max   0.784
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
C28 C 0.4635(4) 0.5000 0.8790(10) 0.079(4) Uani 1 2 d S T P . .
C29 C 0.4610(4) 0.5000 0.8068(10) 0.075(4) Uani 1 2 d DS T P A .
C43 C 0.2367(10) 0.5000 0.9910(8) 0.117(8) Uani 1 2 d S T P . .
C42 C 0.1877(6) 0.5000 0.9504(7) 0.086(5) Uani 1 2 d DS T P A .
C1 C 0.3767(12) 0.7572(19) 0.821(2) 0.093(6) Uani 0.5 1 d . U P A -1
C2 C 0.4065(11) 0.721(3) 0.773(3) 0.100(6) Uani 0.5 1 d . U P A -1
C3 C 0.4379(7) 0.6546(17) 0.802(2) 0.085(5) Uani 0.5 1 d . U P A -1
C4 C 0.4321(9) 0.6537(17) 0.8737(18) 0.081(5) Uani 0.5 1 d . U P A -1
C5 C 0.3892(16) 0.719(3) 0.887(2) 0.090(6) Uani 0.5 1 d . U P A -1
C6 C 0.3826(12) 0.704(2) 0.705(2) 0.098(6) Uani 0.5 1 d . U P A -1
C7 C 0.3279(11) 0.7361(19) 0.6942(18) 0.088(5) Uani 0.5 1 d . U P A -1
C8 C 0.2974(9) 0.7710(19) 0.7338(15) 0.084(6) Uani 0.5 1 d D U P A -1
C9 C 0.3241(11) 0.782(3) 0.8003(17) 0.093(6) Uani 0.5 1 d D U P A -1
C10 C 0.2849(9) 0.7629(12) 0.8496(13) 0.084(5) Uani 0.5 1 d D U P A -1
C11 C 0.2964(12) 0.7093(18) 0.9122(16) 0.090(5) Uani 0.5 1 d . U P A -1
C12 C 0.3501(12) 0.6937(16) 0.9373(16) 0.094(5) Uani 0.5 1 d . U P A -1
C13 C 0.4464(15) 0.5753(16) 0.9121(18) 0.062(6) Uani 0.5 1 d D U P A -1
C14 C 0.4439(10) 0.5662(19) 0.7654(17) 0.084(6) Uani 0.5 1 d . U P A -1
C15 C 0.4156(9) 0.555(2) 0.7059(15) 0.087(5) Uani 0.5 1 d . U P A -1
C16 C 0.3833(9) 0.621(2) 0.6752(15) 0.100(5) Uani 0.5 1 d . U P A -1
C17 C 0.3347(10) 0.596(2) 0.6307(14) 0.079(5) Uani 0.5 1 d . U P A -1
C18 C 0.2999(9) 0.6720(17) 0.6421(11) 0.071(5) Uani 0.5 1 d . U P A -1
C19 C 0.2482(10) 0.6609(19) 0.6417(11) 0.064(4) Uani 0.5 1 d . U P A -1
C20 C 0.2224(11) 0.708(2) 0.6979(15) 0.067(5) Uani 0.5 1 d . U P A -1
C21 C 0.2436(7) 0.7500(13) 0.7423(11) 0.065(4) Uani 0.5 1 d D U P A -1
C22 C 0.2336(9) 0.7455(15) 0.8152(11) 0.071(5) Uani 0.5 1 d D U P A -1
C23 C 0.2582(13) 0.665(2) 0.9346(11) 0.088(5) Uani 0.5 1 d . U P A -1
C24 C 0.2733(13) 0.588(2) 0.9876(10) 0.093(6) Uani 0.5 1 d . U P A -1
C25 C 0.3249(17) 0.570(3) 1.0044(15) 0.101(7) Uani 0.5 1 d . U P A -1
C26 C 0.3636(15) 0.624(2) 0.9827(15) 0.090(5) Uani 0.5 1 d . U P A -1
C27 C 0.4160(19) 0.568(2) 0.9707(19) 0.089(6) Uani 0.5 1 d . U P A -1
C30 C 0.3985(7) 0.4723(18) 0.6848(9) 0.076(5) Uani 0.5 1 d . U P A -1
C31 C 0.3518(12) 0.451(2) 0.6379(11) 0.089(5) Uani 0.5 1 d . U P A -1
C32 C 0.3184(10) 0.522(2) 0.6129(9) 0.085(6) Uani 0.5 1 d . U P A -1
C33 C 0.2639(9) 0.5254(13) 0.6006(8) 0.079(6) Uani 0.5 1 d D U P A -1
C34 C 0.2288(11) 0.5907(16) 0.6186(12) 0.078(5) Uani 0.5 1 d D U P A -1
C35 C 0.1832(11) 0.550(3) 0.644(2) 0.091(6) Uani 0.5 1 d D U P A -1
C36 C 0.1536(10) 0.577(2) 0.6897(19) 0.082(5) Uani 0.5 1 d . U P A -1
C37 C 0.1734(7) 0.6616(15) 0.7186(10) 0.065(4) Uani 0.5 1 d . U P A -1
C38 C 0.1613(8) 0.6587(18) 0.7822(11) 0.057(4) Uani 0.5 1 d . U P A -1
C39 C 0.1973(10) 0.6942(16) 0.8340(12) 0.065(4) Uani 0.5 1 d . U P A -1
C40 C 0.2040(11) 0.6475(19) 0.9007(12) 0.078(5) Uani 0.5 1 d . U P A -1
C41 C 0.1684(17) 0.5698(17) 0.9077(16) 0.091(7) Uani 0.5 1 d D U P A -1
C44 C 0.2595(9) 0.425(2) 1.0066(12) 0.088(6) Uani 0.5 1 d D U P A -1
C45 C 0.3137(10) 0.4149(18) 1.0191(11) 0.084(6) Uani 0.5 1 d D U P A -1
C46 C 0.3491(9) 0.483(2) 1.0207(7) 0.079(6) Uani 0.5 1 d . U P A -1
C47 C 0.4032(10) 0.4822(19) 0.9908(9) 0.087(6) Uani 0.5 1 d . U P A -1
C48 C 0.4151(15) 0.407(2) 0.9601(18) 0.079(6) Uani 0.5 1 d D U P A -1
C49 C 0.4494(15) 0.405(3) 0.896(2) 0.074(7) Uani 0.5 1 d . U P A -1
C50 C 0.4456(8) 0.3605(17) 0.8465(12) 0.052(4) Uani 0.5 1 d D U P A -1
C51 C 0.4468(9) 0.4086(13) 0.7847(9) 0.066(6) Uani 0.5 1 d D U P A -1
C52 C 0.4130(9) 0.386(2) 0.7258(11) 0.084(5) Uani 0.5 1 d D U P A -1
C53 C 0.3856(13) 0.311(2) 0.7315(12) 0.081(5) Uani 0.5 1 d D U P A -1
C54 C 0.3446(11) 0.3092(18) 0.6850(12) 0.092(5) Uani 0.5 1 d D U P A -1
C55 C 0.3275(13) 0.373(2) 0.6382(14) 0.094(6) Uani 0.5 1 d D U P A -1
C56 C 0.2721(11) 0.3703(18) 0.6234(11) 0.080(5) Uani 0.5 1 d D U P A -1
C57 C 0.2389(10) 0.4454(18) 0.6080(14) 0.089(6) Uani 0.5 1 d D U P A -1
C58 C 0.1889(12) 0.461(2) 0.6315(19) 0.088(6) Uani 0.5 1 d D U P A -1
C59 C 0.1321(9) 0.5230(18) 0.7373(17) 0.080(6) Uani 0.5 1 d . U P A -1
C60 C 0.1326(9) 0.573(2) 0.7889(18) 0.076(5) Uani 0.5 1 d . U P A -1
C61 C 0.1389(11) 0.5337(18) 0.8527(13) 0.088(6) Uani 0.5 1 d D U P A -1
C62 C 0.1419(10) 0.439(2) 0.736(2) 0.084(6) Uani 0.5 1 d . U P A -1
C63 C 0.1740(11) 0.404(2) 0.6724(18) 0.084(6) Uani 0.5 1 d . U P A -1
C64 C 0.2066(11) 0.310(2) 0.6961(18) 0.086(7) Uani 0.5 1 d D U P A -1
C65 C 0.2539(12) 0.3052(18) 0.6657(16) 0.093(6) Uani 0.5 1 d D U P A -1
C66 C 0.2969(12) 0.2629(17) 0.6988(14) 0.091(6) Uani 0.5 1 d D U P A -1
C67 C 0.2946(11) 0.2151(16) 0.7704(15) 0.086(5) Uani 0.5 1 d D U P A -1
C68 C 0.3376(15) 0.213(3) 0.8137(17) 0.082(5) Uani 0.5 1 d . U P A -1
C69 C 0.3858(13) 0.2620(17) 0.7864(13) 0.066(5) Uani 0.5 1 d . U P A -1
C70 C 0.4112(7) 0.2901(11) 0.8486(9) 0.049(3) Uani 0.5 1 d D U P A -1
C71 C 0.3826(14) 0.280(2) 0.9084(13) 0.061(5) Uani 0.5 1 d . U P A -1
C72 C 0.3843(8) 0.3355(16) 0.9599(10) 0.062(4) Uani 0.5 1 d . U P A -1
C73 C 0.3323(10) 0.3378(16) 0.9905(9) 0.079(4) Uani 0.5 1 d D U P A -1
C74 C 0.3382(9) 0.2269(13) 0.8828(14) 0.082(4) Uani 0.5 1 d . U P A -1
C75 C 0.2466(14) 0.2297(19) 0.794(2) 0.098(6) Uani 0.5 1 d . U P A -1
C76 C 0.2025(10) 0.2812(17) 0.755(2) 0.097(5) Uani 0.5 1 d . U P A -1
C77 C 0.1450(12) 0.397(3) 0.798(2) 0.097(7) Uani 0.5 1 d D U P A -1
C78 C 0.1419(10) 0.4385(19) 0.8574(14) 0.089(6) Uani 0.5 1 d D U P A -1
C79 C 0.1711(19) 0.4182(16) 0.9195(17) 0.113(8) Uani 0.5 1 d D U P A -1
C80 C 0.1955(13) 0.343(3) 0.926(2) 0.109(7) Uani 0.5 1 d D U P A -1
C81 C 0.2420(9) 0.3452(18) 0.9748(15) 0.104(6) Uani 0.5 1 d D U P A -1
C82 C 0.2880(9) 0.2954(16) 0.9637(14) 0.093(5) Uani 0.5 1 d D U P A -1
C83 C 0.2880(12) 0.2390(18) 0.9074(17) 0.093(5) Uani 0.5 1 d D U P A -1
C84 C 0.2419(11) 0.2360(16) 0.866(2) 0.100(5) Uani 0.5 1 d D U P A -1
C85 C 0.1981(11) 0.2890(19) 0.871(2) 0.110(6) Uani 0.5 1 d D U P A -1
C86 C 0.1751(12) 0.310(2) 0.811(2) 0.103(6) Uani 0.5 1 d D U P A -1
C89 C 0.5886(2) 0.3550(5) 0.8434(3) 0.0430(15) Uani 1 1 d . . . B 4
H89A H 0.5704 0.4052 0.8693 0.052 Uiso 1 1 calc R U . B 4
H89B H 0.6121 0.3168 0.8778 0.052 Uiso 1 1 calc R U . B 4
H89C H 0.5592 0.3158 0.8185 0.052 Uiso 1 1 calc R U . B 4
N3 N 0.5348(2) 0.5000 0.6564(3) 0.0220(11) Uani 1 2 d S T P B 4
N2 N 0.47880(14) 0.3726(3) 0.5834(2) 0.0213(8) Uani 1 1 d . . . B 4
N1 N 0.4226(2) 0.5000 0.5116(3) 0.0188(10) Uani 1 2 d S T P B 4
Ni Ni 0.47990(3) 0.5000 0.58262(4) 0.0182(3) Uani 1 2 d S T P B 4
C90 C 0.6240(2) 0.3944(5) 0.7915(3) 0.0386(13) Uani 1 1 d . . . B 4
H90A H 0.6562 0.4280 0.8174 0.046 Uiso 1 1 calc R U . B 4
H90B H 0.6403 0.3433 0.7635 0.046 Uiso 1 1 calc R U . B 4
C91 C 0.59510(19) 0.4556(4) 0.7440(3) 0.0296(11) Uani 1 1 d . . . B 4
C92 C 0.55776(19) 0.4286(4) 0.6893(3) 0.0271(10) Uani 1 1 d . . . B 4
C93 C 0.54672(19) 0.3446(4) 0.6737(3) 0.0265(10) Uani 1 1 d . . . B 4
H93 H 0.5679 0.2979 0.7003 0.032 Uiso 1 1 calc R U . B 4
C94 C 0.50945(19) 0.3174(4) 0.6253(3) 0.0254(10) Uani 1 1 d . . . B 4
C95 C 0.4959(2) 0.2279(4) 0.6114(3) 0.0290(10) Uani 1 1 d . . . B 4
C96 C 0.5206(2) 0.1521(4) 0.6490(3) 0.0387(13) Uani 1 1 d . . . B 4
H96A H 0.5622 0.1629 0.6569 0.046 Uiso 1 1 calc R U . B 4
H96B H 0.5148 0.0952 0.6191 0.046 Uiso 1 1 calc R U . B 4
C97 C 0.4977(3) 0.1365(5) 0.7170(4) 0.0506(17) Uani 1 1 d . . . B 4
H97A H 0.5031 0.1925 0.7471 0.076 Uiso 1 1 calc R U . B 4
H97B H 0.5175 0.0837 0.7413 0.076 Uiso 1 1 calc R U . B 4
H97C H 0.4568 0.1225 0.7096 0.076 Uiso 1 1 calc R U . B 4
C98 C 0.3733(2) 0.1360(4) 0.5540(4) 0.0428(14) Uani 1 1 d . . . B 4
H98A H 0.3501 0.1928 0.5480 0.064 Uiso 1 1 calc R U . B 4
H98B H 0.3778 0.1192 0.6053 0.064 Uiso 1 1 calc R U . B 4
H98C H 0.3543 0.0848 0.5266 0.064 Uiso 1 1 calc R U . B 4
C99 C 0.4289(2) 0.1523(4) 0.5274(3) 0.0345(12) Uani 1 1 d . . . B 4
H99A H 0.4525 0.0954 0.5351 0.041 Uiso 1 1 calc R U . B 4
H99B H 0.4243 0.1642 0.4747 0.041 Uiso 1 1 calc R U . B 4
C100 C 0.45732(19) 0.2276(3) 0.5611(3) 0.0267(10) Uani 1 1 d . . . B 4
C101 C 0.44678(18) 0.3177(3) 0.5442(3) 0.0232(9) Uani 1 1 d . . . B 4
C102 C 0.40925(18) 0.3447(3) 0.4956(3) 0.0237(9) Uani 1 1 d . . . B 4
H102 H 0.3887 0.2979 0.4683 0.028 Uiso 1 1 calc R U . B 4
C103 C 0.39728(18) 0.4289(3) 0.4810(2) 0.0214(9) Uani 1 1 d . . . B 4
C104 C 0.35558(17) 0.4564(4) 0.4327(2) 0.0225(9) Uani 1 1 d . . . B 4
C105 C 0.31746(19) 0.3952(4) 0.3951(3) 0.0277(10) Uani 1 1 d . . . B 4
H105 H 0.3385 0.3390 0.3806 0.033 Uiso 1 1 calc R U . B 4
H106 H 0.3012 0.4262 0.3506 0.033 Uiso 1 1 calc R U . B 4
C106 C 0.2722(2) 0.3675(5) 0.4379(3) 0.0380(13) Uani 1 1 d . . . B 4
H10A H 0.2552 0.4229 0.4588 0.046 Uiso 1 1 calc R U . B 4
H10B H 0.2873 0.3262 0.4769 0.046 Uiso 1 1 calc R U . B 4
H10C H 0.2429 0.3343 0.4076 0.046 Uiso 1 1 calc R U . B 4
C107 C 0.3591(4) 1.0000 0.7340(5) 0.044(2) Uani 1 2 d S T P C 4
H107 H 0.3870 1.0000 0.6992 0.053 Uiso 1 2 calc R U P C 4
C108 C 0.3067(4) 1.0000 0.7124(5) 0.0380(18) Uani 1 2 d S T P C 4
H108 H 0.2951 1.0000 0.6623 0.046 Uiso 1 2 calc R U P C 4
C109 C 0.2689(4) 1.0000 0.7618(5) 0.0426(19) Uani 1 2 d S T P C 4
H109 H 0.2294 1.0000 0.7463 0.051 Uiso 1 2 calc R U P C 4
C110 C 0.2828(4) 1.0000 0.8286(5) 0.044(2) Uani 1 2 d S T P C 4
H110 H 0.2550 1.0000 0.8635 0.053 Uiso 1 2 calc R U P C 4
C111 C 0.3394(5) 1.0000 0.8478(5) 0.057(3) Uani 1 2 d S T P C 4
H111 H 0.3521 1.0000 0.8975 0.068 Uiso 1 2 calc R U P C 4
C112 C 0.3757(5) 1.0000 0.8006(6) 0.052(2) Uani 1 2 d S T P C 4
H112 H 0.4153 1.0000 0.8149 0.063 Uiso 1 2 calc R U P C 4
C113 C 0.4736(4) 0.7749(8) 1.0245(9) 0.108(9) Uani 0.5 1 d G U P D -5
H113 H 0.4472 0.7248 1.0260 0.130 Uiso 0.5 1 calc R U P D -5
C114 C 0.5090(6) 0.7818(10) 0.9677(7) 0.087(7) Uani 0.5 1 d G U P D -5
H114 H 0.5068 0.7364 0.9303 0.105 Uiso 0.5 1 calc R U P D -5
C115 C 0.5476(6) 0.8552(13) 0.9655(8) 0.092(7) Uani 0.5 1 d G U P D -5
H115 H 0.5718 0.8599 0.9267 0.110 Uiso 0.5 1 calc R U P D -5
C116 C 0.5509(6) 0.9217(10) 1.0203(10) 0.124(9) Uani 0.5 1 d G U P D -5
H116 H 0.5773 0.9719 1.0188 0.148 Uiso 0.5 1 calc R U P D -5
C117 C 0.5155(7) 0.9148(9) 1.0771(8) 0.131(10) Uani 0.5 1 d G U P D -5
H117 H 0.5177 0.9602 1.1146 0.157 Uiso 0.5 1 calc R U P D -5
C118 C 0.4768(5) 0.8414(10) 1.0793(7) 0.053(4) Uani 0.5 1 d G U P D -5
H118 H 0.4526 0.8367 1.1181 0.063 Uiso 0.5 1 calc R U P D -5
Y1 Y 0.29807(11) 0.64450(12) 0.83193(13) 0.0912(7) Uani 0.5 1 d . . P E 3
Y2 Y 0.33071(7) 0.37015(11) 0.78200(11) 0.0678(5) Uani 0.5 1 d . . P E 3
C87 C 0.3023(5) 0.5000 0.8403(6) 0.050(2) Uani 1 2 d S T P E 3
C88 C 0.2732(4) 0.5000 0.7933(6) 0.055(2) Uani 1 2 d S T P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 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
C13 C28 C29 118.3(13) . .
C13 C28 C49 126(2) . .
C29 C28 C49 103.2(16) . .
C14 C29 C28 126.7(17) . .
C14 C29 C51 118(2) . .
C28 C29 C51 106.5(10) . .
C44 C43 C42 118.8(17) . .
C44 C43 C24 119(2) . .
C42 C43 C24 116.4(12) . .
C43 C42 C41 125.5(15) . .
C43 C42 C79 116.9(17) . .
C41 C42 C79 108.8(15) . .
C2 C1 C9 117(3) . .
C2 C1 C5 111(3) . .
C9 C1 C5 121(3) . .
C1 C2 C3 110(4) . .
C1 C2 C6 120(3) . .
C3 C2 C6 116(4) . .
C2 C3 C4 109(3) . .
C2 C3 C14 121(4) . .
C4 C3 C14 118(2) . .
C13 C4 C3 119(3) . .
C13 C4 C5 127(3) . .
C3 C4 C5 107(3) . .
C1 C5 C4 103(4) . .
C1 C5 C12 126(3) . .
C4 C5 C12 117(3) . .
C16 C6 C7 106(3) . .
C16 C6 C2 122(3) . .
C7 C6 C2 113(3) . .
C8 C7 C6 131(4) . .
C8 C7 C18 115(3) . .
C6 C7 C18 105(3) . .
C8 C7 C9 37.4(18) . .
C6 C7 C9 94(3) . .
C18 C7 C9 141.0(19) . .
C7 C8 C21 128(3) . .
C7 C8 C9 111(3) . .
C21 C8 C9 107.6(18) . .
C1 C9 C8 127(3) . .
C1 C9 C10 115(3) . .
C8 C9 C10 107.4(17) . .
C1 C9 C7 95(3) . .
C8 C9 C7 31.8(13) . .
C10 C9 C7 130(2) . .
C22 C10 C9 109.9(17) . .
C22 C10 C11 114(2) . .
C9 C10 C11 124(2) . .
C23 C11 C12 120(3) . .
C23 C11 C10 118(2) . .
C12 C11 C10 120(3) . .
C26 C12 C11 122(3) . .
C26 C12 C5 118(3) . .
C11 C12 C5 112(3) . .
C28 C13 C4 120(3) . .
C28 C13 C27 121(2) . .
C4 C13 C27 111(3) . .
C15 C14 C29 125(3) . .
C15 C14 C3 117(2) . .
C29 C14 C3 114(3) . .
C14 C15 C16 123(4) . .
C14 C15 C30 120(2) . .
C16 C15 C30 111(3) . .
C15 C16 C6 119(4) . .
C15 C16 C17 120(4) . .
C6 C16 C17 116(2) . .
C32 C17 C16 129(2) . .
C32 C17 C18 125(3) . .
C16 C17 C18 100(3) . .
C32 C17 C33 37.6(15) . .
C16 C17 C33 156.7(18) . .
C18 C17 C33 87.2(18) . .
C19 C18 C17 120(3) . .
C19 C18 C7 119(2) . .
C17 C18 C7 110(2) . .
C34 C19 C18 118(3) . .
C34 C19 C20 120(3) . .
C18 C19 C20 114(3) . .
C21 C20 C37 113(2) . .
C21 C20 C19 128(3) . .
C37 C20 C19 112(3) . .
C20 C21 C8 115(2) . .
C20 C21 C22 127(2) . .
C8 C21 C22 110.8(17) . .
C39 C22 C10 127(2) . .
C39 C22 C21 119(2) . .
C10 C22 C21 104.3(16) . .
C11 C23 C40 128(2) . .
C11 C23 C24 118(3) . .
C40 C23 C24 109(3) . .
C25 C24 C23 119(4) . .
C25 C24 C43 111(3) . .
C23 C24 C43 122(2) . .
C26 C25 C24 119(4) . .
C26 C25 C46 109(3) . .
C24 C25 C46 127(4) . .
C25 C26 C12 121(3) . .
C25 C26 C27 109(3) . .
C12 C26 C27 118(4) . .
C47 C27 C13 116(3) . .
C47 C27 C26 105(4) . .
C13 C27 C26 125(3) . .
C15 C30 C31 126.9(17) . .
C15 C30 C52 124(2) . .
C31 C30 C52 106(3) . .
C55 C31 C32 115(3) . .
C55 C31 C30 122(2) . .
C32 C31 C30 118(3) . .
C17 C32 C33 108(2) . .
C17 C32 C31 115(3) . .
C33 C32 C31 130(3) . .
C32 C33 C57 113(2) . .
C32 C33 C34 128(2) . .
C57 C33 C34 107.9(17) . .
C32 C33 C17 34.0(14) . .
C57 C33 C17 142.6(18) . .
C34 C33 C17 95.2(17) . .
C19 C34 C33 118(2) . .
C19 C34 C35 123(3) . .
C33 C34 C35 108.4(19) . .
C36 C35 C58 121(4) . .
C36 C35 C34 129(3) . .
C58 C35 C34 106(2) . .
C35 C36 C59 124(3) . .
C35 C36 C37 111(3) . .
C59 C36 C37 113(3) . .
C35 C36 C60 150(3) . .
C59 C36 C60 37.2(18) . .
C37 C36 C60 76.0(19) . .
C38 C37 C36 104(2) . .
C38 C37 C20 122(2) . .
C36 C37 C20 124(2) . .
C37 C38 C39 120(2) . .
C37 C38 C60 105(2) . .
C39 C38 C60 123(2) . .
C22 C39 C38 117(2) . .
C22 C39 C40 121(2) . .
C38 C39 C40 119(2) . .
C23 C40 C41 129(2) . .
C23 C40 C39 111(3) . .
C41 C40 C39 115(2) . .
C61 C41 C42 108.0(18) . .
C61 C41 C40 122(2) . .
C42 C41 C40 118(2) . .
C43 C44 C45 124(3) . .
C43 C44 C81 122(2) . .
C45 C44 C81 104.3(18) . .
C46 C45 C44 123(2) . .
C46 C45 C73 115(2) . .
C44 C45 C73 112.2(19) . .
C45 C46 C25 115(2) . .
C45 C46 C47 125(2) . .
C25 C46 C47 107(3) . .
C48 C47 C27 127(3) . .
C48 C47 C46 115(3) . .
C27 C47 C46 109(3) . .
C72 C48 C47 124(3) . .
C72 C48 C49 109(2) . .
C47 C48 C49 122(3) . .
C50 C49 C28 111(3) . .
C50 C49 C48 131(4) . .
C28 C49 C48 108(3) . .
C49 C50 C70 116(3) . .
C49 C50 C51 114(3) . .
C70 C50 C51 119(2) . .
C50 C51 C52 122(2) . .
C50 C51 C29 104(2) . .
C52 C51 C29 125.1(17) . .
C53 C52 C51 114(2) . .
C53 C52 C30 131(3) . .
C51 C52 C30 109(3) . .
C53 C52 C54 35.2(16) . .
C51 C52 C54 146.4(19) . .
C30 C52 C54 96.4(17) . .
C69 C53 C52 125(3) . .
C69 C53 C54 121(3) . .
C52 C53 C54 109(3) . .
C53 C54 C55 130(3) . .
C53 C54 C66 119(2) . .
C55 C54 C66 104.6(19) . .
C53 C54 C52 35.7(17) . .
C55 C54 C52 94(2) . .
C66 C54 C52 147.0(18) . .
C31 C55 C54 121(3) . .
C31 C55 C56 118(3) . .
C54 C55 C56 112(2) . .
C65 C56 C55 104.8(18) . .
C65 C56 C57 119(2) . .
C55 C56 C57 125(3) . .
C33 C57 C58 107.7(19) . .
C33 C57 C56 118(2) . .
C58 C57 C56 126(3) . .
C63 C58 C57 114(3) . .
C63 C58 C35 122(4) . .
C57 C58 C35 110(2) . .
C60 C59 C62 128(4) . .
C60 C59 C36 102(3) . .
C62 C59 C36 119(4) . .
C59 C60 C61 117(3) . .
C59 C60 C38 116(3) . .
C61 C60 C38 116(2) . .
C59 C60 C36 41(2) . .
C61 C60 C36 148(3) . .
C38 C60 C36 74.8(18) . .
C60 C61 C41 124(2) . .
C60 C61 C78 119(3) . .
C41 C61 C78 109(2) . .
C59 C62 C77 115(5) . .
C59 C62 C63 116(4) . .
C77 C62 C63 122(3) . .
C58 C63 C62 117(3) . .
C58 C63 C64 127(3) . .
C62 C63 C64 108(3) . .
C76 C64 C65 121(3) . .
C76 C64 C63 119(3) . .
C65 C64 C63 110(3) . .
C64 C65 C66 119(3) . .
C64 C65 C56 124(3) . .
C66 C65 C56 110(2) . .
C65 C66 C54 108.0(19) . .
C65 C66 C67 124(3) . .
C54 C66 C67 119(2) . .
C75 C67 C68 119(3) . .
C75 C67 C66 109(3) . .
C68 C67 C66 120(3) . .
C67 C68 C74 126(3) . .
C67 C68 C69 112(3) . .
C74 C68 C69 108(3) . .
C53 C69 C70 122(3) . .
C53 C69 C68 127(3) . .
C70 C69 C68 99(2) . .
C50 C70 C69 117(2) . .
C50 C70 C71 117(2) . .
C69 C70 C71 118(2) . .
C72 C71 C70 125(3) . .
C72 C71 C74 128(3) . .
C70 C71 C74 101(2) . .
C71 C72 C48 121(2) . .
C71 C72 C73 110(2) . .
C48 C72 C73 120(3) . .
C82 C73 C45 105.9(17) . .
C82 C73 C72 123(2) . .
C45 C73 C72 121(2) . .
C68 C74 C83 115(3) . .
C68 C74 C71 113(3) . .
C83 C74 C71 120(3) . .
C67 C75 C84 119(3) . .
C67 C75 C76 123(4) . .
C84 C75 C76 111(3) . .
C64 C76 C86 134(4) . .
C64 C76 C75 123(4) . .
C86 C76 C75 98(4) . .
C78 C77 C62 124(4) . .
C78 C77 C86 109(3) . .
C62 C77 C86 123(4) . .
C77 C78 C79 127(3) . .
C77 C78 C61 115(3) . .
C79 C78 C61 107(2) . .
C80 C79 C78 119(3) . .
C80 C79 C42 127(3) . .
C78 C79 C42 107.1(18) . .
C79 C80 C85 120(3) . .
C79 C80 C81 113(4) . .
C85 C80 C81 117(3) . .
C82 C81 C44 107.6(17) . .
C82 C81 C80 120(3) . .
C44 C81 C80 121(3) . .
C73 C82 C81 109.6(19) . .
C73 C82 C83 124(2) . .
C81 C82 C83 120(3) . .
C84 C83 C74 122(3) . .
C84 C83 C82 116(3) . .
C74 C83 C82 114(3) . .
C83 C84 C85 126(3) . .
C83 C84 C75 118(3) . .
C85 C84 C75 103(3) . .
C86 C85 C80 121(3) . .
C86 C85 C84 113(4) . .
C80 C85 C84 119(3) . .
C85 C86 C76 115(4) . .
C85 C86 C77 123(4) . .
C76 C86 C77 113(4) . .
C90 C89 H89A 109.5 . .
C90 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C90 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C92 N3 C92 105.0(6) 6_565 .
C92 N3 Ni 127.5(3) 6_565 .
C92 N3 Ni 127.5(3) . .
C101 N2 C94 104.2(4) . .
C101 N2 Ni 128.2(3) . .
C94 N2 Ni 127.6(3) . .
C103 N1 C103 104.2(5) . 6_565
C103 N1 Ni 127.9(3) . .
C103 N1 Ni 127.9(3) 6_565 .
N3 Ni N1 177.5(2) . .
N3 Ni N2 90.20(11) . 6_565
N1 Ni N2 89.76(11) . 6_565
N3 Ni N2 90.20(11) . .
N1 Ni N2 89.76(11) . .
N2 Ni N2 178.1(2) 6_565 .
C91 C90 C89 113.4(5) . .
C91 C90 H90A 108.9 . .
C89 C90 H90A 108.9 . .
C91 C90 H90B 108.9 . .
C89 C90 H90B 108.9 . .
H90A C90 H90B 107.7 . .
C91 C91 C92 106.6(3) 6_565 .
C91 C91 C90 129.2(4) 6_565 .
C92 C91 C90 124.1(6) . .
C93 C92 N3 125.2(5) . .
C93 C92 C91 123.9(5) . .
N3 C92 C91 110.9(5) . .
C92 C93 C94 125.1(5) . .
C92 C93 H93 117.4 . .
C94 C93 H93 117.4 . .
C93 C94 N2 124.3(5) . .
C93 C94 C95 124.9(5) . .
N2 C94 C95 110.8(4) . .
C93 C94 C101 162.0(5) . .
N2 C94 C101 37.7(3) . .
C95 C94 C101 73.1(3) . .
C100 C95 C94 107.2(5) . .
C100 C95 C96 128.6(5) . .
C94 C95 C96 124.2(5) . .
C95 C96 C97 113.5(5) . .
C95 C96 H96A 108.9 . .
C97 C96 H96A 108.9 . .
C95 C96 H96B 108.9 . .
C97 C96 H96B 108.9 . .
H96A C96 H96B 107.7 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C99 C98 H98A 109.5 . .
C99 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C99 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C100 C99 C98 112.8(5) . .
C100 C99 H99A 109.0 . .
C98 C99 H99A 109.0 . .
C100 C99 H99B 109.0 . .
C98 C99 H99B 109.0 . .
H99A C99 H99B 107.8 . .
C95 C100 C101 106.3(5) . .
C95 C100 C99 129.4(5) . .
C101 C100 C99 124.3(5) . .
C102 C101 N2 124.4(5) . .
C102 C101 C100 124.1(5) . .
N2 C101 C100 111.5(4) . .
C102 C101 C94 162.5(4) . .
N2 C101 C94 38.1(3) . .
C100 C101 C94 73.4(3) . .
C103 C102 C101 125.0(5) . .
C103 C102 H102 117.5 . .
C101 C102 H102 117.5 . .
C102 C103 N1 124.8(4) . .
C102 C103 C104 124.4(5) . .
N1 C103 C104 110.8(4) . .
C102 C103 C103 162.7(3) . 6_565
N1 C103 C103 37.9(3) . 6_565
C104 C103 C103 72.9(3) . 6_565
C104 C104 C103 107.1(3) 6_565 .
C104 C104 C105 128.7(3) 6_565 .
C103 C104 C105 124.0(5) . .
C104 C105 C106 111.7(4) . .
C104 C105 H105 109.3 . .
C106 C105 H105 109.3 . .
C104 C105 H106 109.3 . .
C106 C105 H106 109.3 . .
H105 C105 H106 107.9 . .
C105 C106 H10A 109.5 . .
C105 C106 H10B 109.5 . .
H10A C106 H10B 109.5 . .
C105 C106 H10C 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
C108 C107 C112 122.1(10) . .
C108 C107 H107 118.9 . .
C112 C107 H107 118.9 . .
C107 C108 C109 117.8(9) . .
C107 C108 H108 121.1 . .
C109 C108 H108 121.1 . .
C110 C109 C108 122.8(10) . .
C110 C109 H109 118.6 . .
C108 C109 H109 118.6 . .
C109 C110 C111 116.3(10) . .
C109 C110 H110 121.9 . .
C111 C110 H110 121.9 . .
C112 C111 C110 121.0(9) . .
C112 C111 H111 119.5 . .
C110 C111 H111 119.5 . .
C111 C112 C107 120.1(10) . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
C114 C113 C118 120.0 . .
C114 C113 H113 120.0 . .
C118 C113 H113 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 H114 120.0 . .
C113 C114 H114 120.0 . .
C114 C115 C116 120.0 . .
C114 C115 H115 120.0 . .
C116 C115 H115 120.0 . .
C117 C116 C115 120.0 . .
C117 C116 H116 120.0 . .
C115 C116 H116 120.0 . .
C118 C117 C116 120.0 . .
C118 C117 H117 120.0 . .
C116 C117 H117 120.0 . .
C117 C118 C113 120.0 . .
C117 C118 H118 120.0 . .
C113 C118 H118 120.0 . .
Y2 Y1 C87 82.0(3) 6_565 .
Y2 Y1 C88 76.8(3) 6_565 .
C87 Y1 C88 28.2(4) . .
Y1 Y2 C87 64.7(2) 6_565 .
Y1 Y2 C88 71.3(3) 6_565 .
C87 Y2 C88 26.9(4) . .
Y1 Y2 Y2 99.59(10) 6_565 6_565
C87 Y2 Y2 35.2(2) . 6_565
C88 Y2 Y2 36.6(2) . 6_565
C88 C87 Y1 85.1(3) . 6_565
C88 C87 Y1 85.1(3) . .
Y1 C87 Y1 170.1(6) 6_565 .
C88 C87 Y2 78.7(5) . .
Y1 C87 Y2 33.25(10) 6_565 .
Y1 C87 Y2 142.4(5) . .
C88 C87 Y2 78.7(5) . 6_565
Y1 C87 Y2 142.4(5) 6_565 6_565
Y1 C87 Y2 33.25(10) . 6_565
Y2 C87 Y2 109.7(5) . 6_565
C87 C88 Y1 66.7(3) . 6_565
C87 C88 Y1 66.7(3) . .
Y1 C88 Y1 133.4(6) 6_565 .
C87 C88 Y2 74.4(5) . .
Y1 C88 Y2 31.95(10) 6_565 .
Y1 C88 Y2 128.8(5) . .
C87 C88 Y2 74.4(5) . 6_565
Y1 C88 Y2 128.8(5) 6_565 6_565
Y1 C88 Y2 31.95(10) . 6_565
Y2 C88 Y2 106.8(4) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C28 C13 1.32(4) .
C28 C29 1.34(2) .
C28 C49 1.44(4) .
C29 C14 1.27(2) .
C29 C51 1.40(2) .
C43 C44 1.22(3) .
C43 C42 1.33(3) .
C43 C24 1.52(4) .
C42 C41 1.335(19) .
C42 C79 1.35(2) .
C1 C2 1.27(5) .
C1 C9 1.31(4) .
C1 C5 1.36(5) .
C2 C3 1.29(4) .
C2 C6 1.37(6) .
C3 C4 1.35(4) .
C3 C14 1.45(4) .
C4 C13 1.36(3) .
C4 C5 1.41(5) .
C5 C12 1.40(5) .
C6 C16 1.31(5) .
C6 C7 1.36(3) .
C7 C8 1.17(4) .
C7 C18 1.46(4) .
C7 C9 2.08(5) .
C8 C21 1.32(2) .
C8 C9 1.35(2) .
C9 C10 1.37(2) .
C10 C22 1.35(2) .
C10 C11 1.40(4) .
C11 C23 1.19(4) .
C11 C12 1.33(3) .
C12 C26 1.33(4) .
C13 C27 1.34(5) .
C14 C15 1.26(4) .
C15 C16 1.31(3) .
C15 C30 1.31(4) .
C16 C17 1.40(4) .
C17 C32 1.18(4) .
C17 C18 1.38(3) .
C17 C33 1.99(4) .
C18 C19 1.22(3) .
C19 C34 1.17(4) .
C19 C20 1.41(3) .
C20 C21 1.11(3) .
C20 C37 1.40(3) .
C21 C22 1.39(2) .
C22 C39 1.19(3) .
C23 C40 1.40(4) .
C23 C24 1.51(4) .
C24 C25 1.25(4) .
C25 C26 1.28(5) .
C25 C46 1.39(5) .
C26 C27 1.50(5) .
C27 C47 1.33(5) .
C30 C31 1.38(4) .
C30 C52 1.48(3) .
C31 C55 1.26(4) .
C31 C32 1.34(3) .
C32 C33 1.28(3) .
C33 C57 1.30(2) .
C33 C34 1.30(2) .
C34 C35 1.33(2) .
C35 C36 1.20(4) .
C35 C58 1.30(2) .
C36 C59 1.30(5) .
C36 C37 1.39(4) .
C36 C60 1.94(4) .
C37 C38 1.23(2) .
C38 C39 1.33(3) .
C38 C60 1.40(4) .
C39 C40 1.41(3) .
C40 C41 1.40(5) .
C41 C61 1.30(2) .
C44 C45 1.29(2) .
C44 C81 1.34(2) .
C45 C46 1.28(4) .
C45 C73 1.31(2) .
C46 C47 1.42(3) .
C47 C48 1.26(3) .
C48 C72 1.25(4) .
C48 C49 1.48(5) .
C49 C50 1.12(4) .
C50 C70 1.29(3) .
C50 C51 1.338(19) .
C51 C52 1.34(2) .
C52 C53 1.27(4) .
C52 C54 2.05(4) .
C53 C69 1.23(4) .
C53 C54 1.25(4) .
C54 C55 1.30(2) .
C54 C66 1.34(2) .
C55 C56 1.31(2) .
C56 C65 1.31(2) .
C56 C57 1.35(3) .
C57 C58 1.30(2) .
C58 C63 1.19(4) .
C59 C60 1.20(4) .
C59 C62 1.23(4) .
C60 C61 1.31(4) .
C61 C78 1.37(2) .
C62 C77 1.30(5) .
C62 C63 1.52(5) .
C63 C64 1.60(4) .
C64 C76 1.17(4) .
C64 C65 1.28(4) .
C65 C66 1.29(2) .
C66 C67 1.50(4) .
C67 C75 1.25(4) .
C67 C68 1.25(3) .
C68 C74 1.30(4) .
C68 C69 1.45(5) .
C69 C70 1.32(3) .
C70 C71 1.34(3) .
C71 C72 1.24(4) .
C71 C74 1.35(4) .
C72 C73 1.38(3) .
C73 C82 1.27(2) .
C74 C83 1.30(3) .
C75 C84 1.36(5) .
C75 C76 1.42(4) .
C76 C86 1.33(4) .
C77 C78 1.26(5) .
C77 C86 1.44(4) .
C78 C79 1.33(2) .
C79 C80 1.22(5) .
C80 C85 1.28(3) .
C80 C81 1.37(4) .
C81 C82 1.32(2) .
C82 C83 1.32(4) .
C83 C84 1.28(4) .
C84 C85 1.29(3) .
C85 C86 1.24(3) .
C89 C90 1.429(8) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
N3 C92 1.288(6) 6_565
N3 C92 1.288(6) .
N3 Ni 1.813(5) .
N2 C101 1.279(6) .
N2 C94 1.292(6) .
N2 Ni 1.824(4) .
N1 C103 1.290(6) .
N1 C103 1.290(6) 6_565
N1 Ni 1.816(5) .
Ni N2 1.824(4) 6_565
C90 C91 1.387(8) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C91 1.271(12) 6_565
C91 C92 1.350(7) .
C92 C93 1.260(8) .
C93 C94 1.270(7) .
C93 H93 0.9500 .
C94 C95 1.341(8) .
C94 C101 2.029(7) .
C95 C100 1.254(7) .
C95 C96 1.394(7) .
C96 C97 1.421(9) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C99 1.445(7) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.393(7) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 C101 1.347(7) .
C101 C102 1.276(7) .
C102 C103 1.263(7) .
C102 H102 0.9500 .
C103 C104 1.338(6) .
C103 C103 2.037(10) 6_565
C104 C104 1.249(10) 6_565
C104 C105 1.403(6) .
C105 C106 1.426(7) .
C105 H105 0.9900 .
C105 H106 0.9900 .
C106 H10A 0.9800 .
C106 H10B 0.9800 .
C106 H10C 0.9800 .
C107 C108 1.267(12) .
C107 C112 1.268(14) .
C107 H107 0.9500 .
C108 C109 1.319(13) .
C108 H108 0.9500 .
C109 C110 1.259(13) .
C109 H109 0.9500 .
C110 C111 1.351(15) .
C110 H110 0.9500 .
C111 C112 1.262(16) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C114 1.3900 .
C113 C118 1.3900 .
C113 H113 0.9500 .
C114 C115 1.3900 .
C114 H114 0.9500 .
C115 C116 1.3900 .
C115 H115 0.9500 .
C116 C117 1.3900 .
C116 H116 0.9500 .
C117 C118 1.3900 .
C117 H117 0.9500 .
C118 H118 0.9500 .
Y1 Y2 1.259(3) 6_565
Y1 C87 2.077(2) .
Y1 C88 2.253(5) .
Y2 Y1 1.259(3) 6_565
Y2 C87 2.275(6) .
Y2 C88 2.316(6) .
Y2 Y2 3.719(3) 6_565
C87 C88 1.069(15) .
C87 Y1 2.077(2) 6_565
C87 Y2 2.275(6) 6_565
C88 Y1 2.253(5) 6_565
C88 Y2 2.316(6) 6_565
