#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:25:34 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125559.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_4125559
loop_
_publ_author_name
'Zhao, Shasha'
'Zhao, Pei'
'Cai, Wenting'
'Bao, Lipiao'
'Chen, Muqing'
'Xie, Yunpeng'
'Zhao, Xiang'
'Lu, Xing'
_publ_section_title
;
 Stabilization of Giant Fullerenes C2(41)-C90, D3(85)-C92, C1(132)-C94,
 C2(157)-C96, and C1(175)-C98 by Encapsulation of a Large La2C2 Cluster:
 The Importance of Cluster-Cage Matching.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4724
_journal_page_last               4728
_journal_paper_doi               10.1021/jacs.6b11970
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C92, C36 H44 N4 Ni, C2 La2, 2(C6 H5 Cl)'
_chemical_formula_sum            'C142 H54 Cl2 La2 N4 Ni'
_chemical_formula_weight         2223.32
_chemical_name_common            'La2c2@D3-C92 Ni(OEP)'
_chemical_name_systematic        'La2c2@D3-C92 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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.945(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.684(2)
_cell_length_b                   14.9762(12)
_cell_length_c                   21.4659(17)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.344
_cell_measurement_theta_min      2.761
_cell_volume                     8177.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            70584
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         10575
_refine_ls_number_restraints     1228
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1035P)²+27.0342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8005
_reflns_number_total             10575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11970_si_002.cif
_cod_data_source_block           la2c2@c92
_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/ACS/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 

 Adding full bibliography for 4125558--4125559.cif.
;
_cod_original_cell_volume        8177.5(11)
_cod_database_code               4125559
_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   0.788
_shelx_estimated_absorpt_t_max   0.851
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
C1 C 0.2282(2) 0.0269(4) 0.4118(4) 0.055(2) Uani 0.5 1 d D U P A -1
C2 C 0.2656(3) -0.0402(5) 0.3995(3) 0.0525(19) Uani 0.5 1 d D U P A -1
C3 C 0.2487(3) -0.1303(6) 0.3787(5) 0.048(2) Uani 0.5 1 d D U P A -1
C4 C 0.1945(3) -0.1560(7) 0.3731(6) 0.048(2) Uani 0.5 1 d D U P A -1
C5 C 0.1581(3) -0.0891(5) 0.3854(3) 0.0467(18) Uani 0.5 1 d D U P A -1
C6 C 0.1743(2) -0.0019(6) 0.4069(2) 0.0522(14) Uani 0.5 1 d D U P A -1
C7 C 0.1327(3) 0.0588(5) 0.3788(4) 0.0514(19) Uani 0.5 1 d D U P A -1
C8 C 0.1425(3) 0.1477(5) 0.3586(3) 0.0533(19) Uani 0.5 1 d D U P A -1
C9 C 0.1961(3) 0.1742(8) 0.3655(6) 0.055(2) Uani 0.5 1 d D U P A -1
C10 C 0.2377(4) 0.1161(6) 0.3912(6) 0.058(3) Uani 0.5 1 d D U P A -1
C11 C 0.2830(3) 0.1353(6) 0.3585(4) 0.061(3) Uani 0.5 1 d D U P A -1
C12 C 0.3197(4) 0.0666(5) 0.3481(4) 0.062(3) Uani 0.5 1 d D U P A -1
C13 C 0.3090(3) -0.0219(4) 0.3665(4) 0.058(2) Uani 0.5 1 d D U P A -1
C14 C 0.3189(3) -0.0968(6) 0.3283(4) 0.053(2) Uani 0.5 1 d D U P A -1
C15 C 0.2805(3) -0.1631(6) 0.3336(4) 0.049(2) Uani 0.5 1 d D U P A -1
C16 C 0.2604(3) -0.2198(6) 0.2821(4) 0.0473(19) Uani 0.5 1 d D U P A -1
C17 C 0.2103(3) -0.2532(5) 0.2828(4) 0.0473(18) Uani 0.5 1 d D U P A -1
C18 C 0.1767(3) -0.2178(5) 0.3267(3) 0.0470(17) Uani 0.5 1 d D U P A -1
C19 C 0.1238(3) -0.2189(6) 0.2924(5) 0.050(2) Uani 0.5 1 d D U P A -1
C20 C 0.0907(3) -0.1444(5) 0.2986(4) 0.0474(19) Uani 0.5 1 d D U P A -1
C21 C 0.1083(3) -0.0829(5) 0.3463(3) 0.0474(17) Uani 0.5 1 d D U P A -1
C22 C 0.0930(2) 0.0079(6) 0.3407(3) 0.0520(16) Uani 0.5 1 d D U P A -1
C23 C 0.0629(3) 0.0433(4) 0.2850(3) 0.0482(17) Uani 0.5 1 d D U P A -1
C24 C 0.0672(4) 0.1336(5) 0.2728(4) 0.051(2) Uani 0.5 1 d D U P A -1
C25 C 0.1092(4) 0.1854(6) 0.3091(4) 0.051(2) Uani 0.5 1 d D U P A -1
C26 C 0.1269(3) 0.2483(7) 0.2651(4) 0.054(2) Uani 0.5 1 d D U P A -1
C27 C 0.1816(3) 0.2622(6) 0.2651(4) 0.057(2) Uani 0.5 1 d D U P A -1
C28 C 0.2144(3) 0.2268(6) 0.3171(4) 0.059(2) Uani 0.5 1 d D U P A -1
C29 C 0.2669(3) 0.2024(6) 0.3121(4) 0.061(2) Uani 0.5 1 d D U P A -1
C30 C 0.2895(3) 0.2050(6) 0.2547(4) 0.062(2) Uani 0.5 1 d D U P A -1
C31 C 0.3308(3) 0.1472(6) 0.2499(4) 0.060(2) Uani 0.5 1 d D U P A -1
C32 C 0.3445(5) 0.0746(7) 0.2947(4) 0.066(3) Uani 0.5 1 d D U P A -1
C33 C 0.3594(2) -0.0015(7) 0.2592(3) 0.0616(17) Uani 0.5 1 d D U P A -1
C34 C 0.3412(4) -0.0881(7) 0.2724(4) 0.058(2) Uani 0.5 1 d D U P A -1
C35 C 0.3243(3) -0.1497(6) 0.2198(4) 0.055(2) Uani 0.5 1 d D U P A -1
C36 C 0.2806(3) -0.2110(6) 0.2224(4) 0.052(2) Uani 0.5 1 d D U P A -1
C37 C 0.2491(4) -0.2395(7) 0.1663(4) 0.057(2) Uani 0.5 1 d D U P A -1
C38 C 0.1960(3) -0.2723(6) 0.1684(5) 0.058(2) Uani 0.5 1 d D U P A -1
C39 C 0.1773(5) -0.2797(6) 0.2262(6) 0.054(2) Uani 0.5 1 d . U P A -1
C40 C 0.1242(5) -0.2622(7) 0.2355(6) 0.052(2) Uani 0.5 1 d . U P A -1
C41 C 0.0883(5) -0.2404(8) 0.1845(5) 0.057(3) Uani 0.5 1 d D U P A -1
C42 C 0.0536(5) -0.1678(7) 0.1869(4) 0.051(2) Uani 0.5 1 d D U P A -1
C43 C 0.0567(3) -0.1114(5) 0.2422(5) 0.0496(19) Uani 0.5 1 d D U P A -1
C44 C 0.0453(3) -0.0167(5) 0.2332(3) 0.053(2) Uani 0.5 1 d D U P A -1
C45 C 0.0337(3) 0.0187(5) 0.1704(3) 0.050(2) Uani 0.5 1 d D U P A -1
C46 C 0.0419(3) 0.1131(5) 0.1586(4) 0.0500(19) Uani 0.5 1 d D U P A -1
C47 C 0.0578(5) 0.1683(7) 0.2108(4) 0.050(2) Uani 0.5 1 d D U P A -1
C48 C 0.0920(4) 0.2414(7) 0.2079(4) 0.054(2) Uani 0.5 1 d D U P A -1
C49 C 0.1114(3) 0.2634(6) 0.1529(4) 0.051(2) Uani 0.5 1 d D U P A -1
C50 C 0.1653(3) 0.2792(6) 0.1513(4) 0.056(2) Uani 0.5 1 d D U P A -1
C51 C 0.2035(4) 0.2705(6) 0.2053(4) 0.056(2) Uani 0.5 1 d D U P A -1
C52 C 0.2562(3) 0.2386(7) 0.1995(4) 0.057(2) Uani 0.5 1 d D U P A -1
C53 C 0.2686(3) 0.2091(7) 0.1388(5) 0.065(2) Uani 0.5 1 d D U P A -1
C54 C 0.3105(4) 0.1448(7) 0.1343(4) 0.068(3) Uani 0.5 1 d D U P A -1
C55 C 0.3417(4) 0.1163(6) 0.1904(4) 0.066(2) Uani 0.5 1 d D U P A -1
C56 C 0.3612(3) 0.0282(5) 0.1968(4) 0.064(2) Uani 0.5 1 d D U P A -1
C57 C 0.3519(3) -0.0338(6) 0.1487(4) 0.067(2) Uani 0.5 1 d D U P A -1
C58 C 0.3346(4) -0.1208(6) 0.1604(4) 0.064(2) Uani 0.5 1 d D U P A -1
C59 C 0.3039(4) -0.1502(6) 0.1040(4) 0.065(2) Uani 0.5 1 d D U P A -1
C60 C 0.2620(3) -0.2077(7) 0.1063(4) 0.065(2) Uani 0.5 1 d D U P A -1
C61 C 0.2213(4) -0.2031(7) 0.0536(4) 0.067(3) Uani 0.5 1 d D U P A -1
C62 C 0.1686(4) -0.2281(6) 0.0568(4) 0.068(2) Uani 0.5 1 d D U P A -1
C63 C 0.1552(3) -0.2630(6) 0.1132(4) 0.064(2) Uani 0.5 1 d D U P A -1
C64 C 0.1023(3) -0.2477(7) 0.1230(5) 0.061(3) Uani 0.5 1 d D U P A -1
C65 C 0.0693(4) -0.1852(7) 0.0838(4) 0.065(3) Uani 0.5 1 d D U P A -1
C66 C 0.0412(4) -0.1317(5) 0.1254(5) 0.054(2) Uani 0.5 1 d D U P A -1
C67 C 0.0324(3) -0.0411(5) 0.1169(3) 0.0545(19) Uani 0.5 1 d D U P A -1
C68 C 0.0554(3) 0.0839(5) 0.0485(3) 0.060(2) Uani 0.5 1 d D U P A -1
C69 C 0.0437(3) -0.0071(6) 0.0578(3) 0.0627(19) Uani 0.5 1 d D U P A -1
C70 C 0.0554(3) 0.1455(5) 0.0979(3) 0.049(2) Uani 0.5 1 d D U P A -1
C71 C 0.0899(4) 0.2194(6) 0.0966(4) 0.056(2) Uani 0.5 1 d D U P A -1
C72 C 0.1304(3) 0.2194(6) 0.0557(4) 0.062(2) Uani 0.5 1 d D U P A -1
C73 C 0.1788(3) 0.2530(6) 0.0920(4) 0.061(2) Uani 0.5 1 d D U P A -1
C74 C 0.2279(3) 0.2193(7) 0.0851(4) 0.065(2) Uani 0.5 1 d D U P A -1
C75 C 0.2281(4) 0.1628(7) 0.0312(4) 0.068(3) Uani 0.5 1 d D U P A -1
C76 C 0.2657(4) 0.0942(7) 0.0292(4) 0.069(3) Uani 0.5 1 d D U P A -1
C77 C 0.3064(4) 0.0840(7) 0.0797(4) 0.073(3) Uani 0.5 1 d D U P A -1
C78 C 0.3289(3) -0.0024(8) 0.0888(3) 0.075(2) Uani 0.5 1 d D U P A -1
C79 C 0.3030(4) -0.0792(7) 0.0571(4) 0.071(3) Uani 0.5 1 d D U P A -1
C80 C 0.2601(4) -0.0669(6) 0.0108(5) 0.070(3) Uani 0.5 1 d D U P A -1
C81 C 0.2201(4) -0.1345(7) 0.0067(5) 0.072(3) Uani 0.5 1 d D U P A -1
C82 C 0.1652(4) -0.1155(7) -0.0185(6) 0.073(3) Uani 0.5 1 d D U P A -1
C83 C 0.1342(4) -0.1740(9) 0.0140(6) 0.072(3) Uani 0.5 1 d D U P A -1
C84 C 0.0845(4) -0.1479(5) 0.0298(4) 0.067(2) Uani 0.5 1 d D U P A -1
C85 C 0.0692(4) -0.0577(5) 0.0139(4) 0.066(2) Uani 0.5 1 d D U P A -1
C86 C 0.0899(4) 0.0915(6) 0.0017(4) 0.068(2) Uani 0.5 1 d D U P A -1
C87 C 0.0979(3) 0.0042(7) -0.0219(3) 0.071(2) Uani 0.5 1 d D U P A -1
C88 C 0.1304(4) 0.1569(8) 0.0078(6) 0.069(3) Uani 0.5 1 d D U P A -1
C89 C 0.1812(4) 0.1319(7) -0.0068(5) 0.071(3) Uani 0.5 1 d D U P A -1
C90 C 0.1888(3) 0.0413(6) -0.0300(4) 0.069(2) Uani 0.5 1 d D U P A -1
C91 C 0.2422(3) 0.0204(5) -0.0069(4) 0.071(3) Uani 0.5 1 d D U P A -1
C92 C 0.1484(3) -0.0260(5) -0.0354(4) 0.075(3) Uani 0.5 1 d D U P A -1
C93 C 0.1821(4) 0.0566(6) 0.1856(4) 0.048(2) Uani 0.5 1 d . U P B -2
C94 C 0.2228(3) 0.0131(17) 0.1853(3) 0.044(5) Uani 0.5 1 d . U P B -2
La1 La 0.19657(4) -0.02060(13) 0.29587(7) 0.0332(4) Uani 0.332(3) 1 d . U P C 6
La2 La 0.1682(5) 0.0226(12) 0.0799(4) 0.0639(19) Uani 0.134(3) 1 d . U P D 3
La3 La 0.16216(18) 0.0208(5) 0.08253(16) 0.0576(12) Uani 0.282(3) 1 d . U P E 5
La4 La 0.2010(3) -0.0313(7) 0.2890(3) 0.102(3) Uani 0.140(3) 1 d . U P F 4
La5 La 0.1555(3) 0.0904(8) 0.1027(4) 0.079(2) Uani 0.0524(13) 1 d . U P G 10
La6 La 0.1891(19) 0.0000 0.3048(18) 0.079(2) Uani 0.034(6) 2 d S TU P B 2
La7 La 0.1931(17) 0.0000 0.0782(12) 0.069(3) Uani 0.027(3) 2 d S TU P H 8
La8 La 0.2423(11) 0.0000 0.1166(11) 0.069(3) Uani 0.028(2) 2 d S TU P I 7
La9 La 0.2237(14) 0.020(2) 0.1003(12) 0.068(3) Uani 0.0152(12) 1 d . U P J 9
Cl1 Cl 0.18001(10) 0.5000 0.32902(11) 0.0848(7) Uani 1 2 d S T P K 9
C95 C 0.22562(15) 0.1370(3) 0.56135(18) 0.0378(8) Uani 1 1 d . . . L 9
H95A H 0.2530 0.1725 0.5864 0.057 Uiso 1 1 calc R U . L 9
H95B H 0.2086 0.1731 0.5262 0.057 Uiso 1 1 calc R U . L 9
H95C H 0.2415 0.0840 0.5449 0.057 Uiso 1 1 calc R U . L 9
C96 C 0.18469(12) 0.1081(2) 0.60270(15) 0.0261(6) Uani 1 1 d . . . L 9
H96A H 0.2026 0.0784 0.6410 0.031 Uiso 1 1 calc R U . L 9
H96B H 0.1663 0.1615 0.6160 0.031 Uiso 1 1 calc R U . L 9
C97 C 0.14518(11) 0.04532(19) 0.56836(13) 0.0202(5) Uani 1 1 d . . . L 9
C98 C 0.10135(11) 0.07247(18) 0.52226(12) 0.0172(5) Uani 1 1 d . . . L 9
C99 C 0.08954(11) 0.16036(19) 0.50795(13) 0.0191(5) Uani 1 1 d . . . L 9
H99 H 0.1094 0.2052 0.5319 0.023 Uiso 1 1 calc R U . L 9
C100 C 0.05092(11) 0.18704(18) 0.46128(13) 0.0187(5) Uani 1 1 d . . . L 9
C101 C 0.04078(12) 0.27969(18) 0.44446(14) 0.0219(6) Uani 1 1 d . . . L 9
C102 C 0.07096(14) 0.3570(2) 0.47616(17) 0.0300(7) Uani 1 1 d . . . L 9
H10A H 0.0752 0.3482 0.5223 0.036 Uiso 1 1 calc R U . L 9
H10B H 0.0506 0.4126 0.4663 0.036 Uiso 1 1 calc R U . L 9
C103 C 0.12545(18) 0.3675(3) 0.4553(2) 0.0496(10) Uani 1 1 d . . . L 9
H10C H 0.1444 0.4162 0.4790 0.074 Uiso 1 1 calc R U . L 9
H10D H 0.1214 0.3812 0.4103 0.074 Uiso 1 1 calc R U . L 9
H10E H 0.1452 0.3118 0.4634 0.074 Uiso 1 1 calc R U . L 9
C104 C 0.00115(12) 0.28002(19) 0.39575(14) 0.0230(6) Uani 1 1 d . . . L 9
C105 C -0.02367(14) 0.3572(2) 0.35849(17) 0.0314(7) Uani 1 1 d . . . L 9
H10F H -0.0172 0.4124 0.3837 0.038 Uiso 1 1 calc R U . L 9
H10G H -0.0621 0.3477 0.3502 0.038 Uiso 1 1 calc R U . L 9
C106 C -0.0025(2) 0.3696(3) 0.2958(2) 0.0548(12) Uani 1 1 d . . . L 9
H10H H -0.0225 0.4166 0.2714 0.082 Uiso 1 1 calc R U . L 9
H10I H -0.0061 0.3135 0.2721 0.082 Uiso 1 1 calc R U . L 9
H10J H 0.0347 0.3866 0.3038 0.082 Uiso 1 1 calc R U . L 9
C107 C -0.01271(11) 0.18734(18) 0.38278(13) 0.0190(5) Uani 1 1 d . . . L 9
C108 C -0.05117(11) 0.16036(19) 0.33550(14) 0.0212(5) Uani 1 1 d . . . L 9
H108 H -0.0711 0.2051 0.3116 0.025 Uiso 1 1 calc R U . L 9
C109 C -0.06254(11) 0.07223(19) 0.32071(13) 0.0200(5) Uani 1 1 d . . . L 9
C110 C -0.10081(11) 0.0451(2) 0.26842(14) 0.0238(6) Uani 1 1 d . . . L 9
C111 C -0.13062(13) 0.1079(2) 0.22207(16) 0.0325(7) Uani 1 1 d . . . L 9
H11A H -0.1444 0.1577 0.2453 0.039 Uiso 1 1 calc R U . L 9
H11B H -0.1611 0.0758 0.1990 0.039 Uiso 1 1 calc R U . L 9
C112 C -0.09765(17) 0.1465(3) 0.17452(18) 0.0429(9) Uani 1 1 d . . . L 9
H12A H -0.1198 0.1844 0.1445 0.064 Uiso 1 1 calc R U . L 9
H12B H -0.0831 0.0976 0.1519 0.064 Uiso 1 1 calc R U . L 9
H12C H -0.0688 0.1821 0.1966 0.064 Uiso 1 1 calc R U . L 9
Ni1 Ni 0.01713(2) 0.0000 0.42413(2) 0.01432(13) Uani 1 2 d S T P L 9
N1 N 0.07496(12) 0.0000 0.49364(15) 0.0159(6) Uani 1 2 d S T P L 9
N2 N 0.01827(9) 0.13061(15) 0.42268(11) 0.0172(4) Uani 1 1 d . . . L 9
N3 N -0.03909(13) 0.0000 0.35214(16) 0.0171(6) Uani 1 2 d S T P L 9
C113 C 0.1771(2) 0.5000 0.2493(2) 0.0384(12) Uani 1 2 d S T P K 9
C114 C 0.2234(2) 0.5000 0.2236(3) 0.0405(12) Uani 1 2 d S T P K 9
H114 H 0.2564 0.5000 0.2498 0.049 Uiso 1 2 calc R U P K 9
C115 C 0.2209(2) 0.5000 0.1580(3) 0.0375(11) Uani 1 2 d S T P K 9
H115 H 0.2524 0.5000 0.1395 0.045 Uiso 1 2 calc R U P K 9
C116 C 0.1728(2) 0.5000 0.1202(3) 0.0416(12) Uani 1 2 d S T P K 9
H116 H 0.1713 0.5000 0.0758 0.050 Uiso 1 2 calc R U P K 9
C117 C 0.1268(2) 0.5000 0.1472(3) 0.0439(13) Uani 1 2 d S T P K 9
H117 H 0.0937 0.5000 0.1211 0.053 Uiso 1 2 calc R U P K 9
C118 C 0.1287(2) 0.5000 0.2117(3) 0.0398(12) Uani 1 2 d S T P K 9
H118 H 0.0972 0.5000 0.2301 0.048 Uiso 1 2 calc R U P K 9
C120 C 0.4605(2) -0.0515(3) 1.0782(3) 0.0446(19) Uani 0.5 1 d G . P M -1
C121 C 0.48273(19) 0.0049(5) 1.12602(19) 0.061(3) Uani 0.5 1 d G . P M -1
H121 H 0.4996 -0.0194 1.1645 0.073 Uiso 0.5 1 calc R U P M -1
C122 C 0.4803(3) 0.0969(5) 1.1176(3) 0.067(3) Uani 0.5 1 d G . P M -1
H122 H 0.4955 0.1355 1.1503 0.080 Uiso 0.5 1 calc R U P M -1
C123 C 0.4557(3) 0.1325(3) 1.0613(3) 0.17(2) Uani 0.5 1 d G . P M -1
H123 H 0.4541 0.1954 1.0555 0.208 Uiso 0.5 1 calc R U P M -1
C124 C 0.4335(3) 0.0760(4) 1.0135(2) 0.052(2) Uani 0.5 1 d G . P M -1
H124 H 0.4167 0.1004 0.9750 0.062 Uiso 0.5 1 calc R U P M -1
C125 C 0.43590(19) -0.0160(3) 1.0219(2) 0.030(2) Uani 0.5 1 d G . P M -1
H125 H 0.4207 -0.0545 0.9892 0.037 Uiso 0.5 1 calc R U P M -1
Cl2 Cl 0.4609(3) -0.1587(6) 1.0833(5) 0.160(3) Uani 0.5 1 d . . P M -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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 C10 117.2(7) . .
C6 C1 C2 115.9(6) . .
C10 C1 C2 116.5(6) . .
C13 C2 C1 122.9(6) . .
C13 C2 C3 104.1(6) . .
C1 C2 C3 121.4(7) . .
C4 C3 C15 119.2(8) . .
C4 C3 C2 121.0(8) . .
C15 C3 C2 110.4(7) . .
C18 C4 C5 116.3(7) . .
C18 C4 C3 117.3(8) . .
C5 C4 C3 116.9(8) . .
C4 C5 C6 122.4(7) . .
C4 C5 C21 119.6(7) . .
C6 C5 C21 109.0(6) . .
C5 C6 C1 122.2(7) . .
C5 C6 C7 105.7(6) . .
C1 C6 C7 118.9(8) . .
C8 C7 C22 117.5(7) . .
C8 C7 C6 123.4(8) . .
C22 C7 C6 108.9(6) . .
C25 C8 C9 116.9(8) . .
C25 C8 C7 119.5(8) . .
C9 C8 C7 115.9(8) . .
C8 C9 C10 122.2(9) . .
C8 C9 C28 119.2(8) . .
C10 C9 C28 108.2(8) . .
C9 C10 C1 122.3(8) . .
C9 C10 C11 107.2(8) . .
C1 C10 C11 120.5(8) . .
C12 C11 C29 121.8(8) . .
C12 C11 C10 121.0(8) . .
C29 C11 C10 107.3(7) . .
C32 C12 C13 116.0(8) . .
C32 C12 C11 116.9(8) . .
C13 C12 C11 117.9(8) . .
C12 C13 C2 120.9(7) . .
C12 C13 C14 120.9(7) . .
C2 C13 C14 110.2(6) . .
C34 C14 C15 120.3(7) . .
C34 C14 C13 122.8(8) . .
C15 C14 C13 108.8(7) . .
C14 C15 C16 122.3(7) . .
C14 C15 C3 106.3(7) . .
C16 C15 C3 123.1(7) . .
C17 C16 C15 116.2(7) . .
C17 C16 C36 119.2(7) . .
C15 C16 C36 119.6(7) . .
C16 C17 C39 122.0(8) . .
C16 C17 C18 120.6(8) . .
C39 C17 C18 108.3(8) . .
C4 C18 C19 124.3(8) . .
C4 C18 C17 122.5(8) . .
C19 C18 C17 105.2(7) . .
C40 C19 C20 121.9(9) . .
C40 C19 C18 109.4(9) . .
C20 C19 C18 118.3(9) . .
C21 C20 C19 116.6(8) . .
C21 C20 C43 118.2(8) . .
C19 C20 C43 118.7(7) . .
C20 C21 C22 120.7(7) . .
C20 C21 C5 123.7(7) . .
C22 C21 C5 109.1(6) . .
C21 C22 C23 122.5(7) . .
C21 C22 C7 107.1(6) . .
C23 C22 C7 122.6(7) . .
C24 C23 C22 118.1(7) . .
C24 C23 C44 118.9(7) . .
C22 C23 C44 119.0(7) . .
C23 C24 C47 121.8(9) . .
C23 C24 C25 119.4(8) . .
C47 C24 C25 108.8(7) . .
C8 C25 C26 123.1(9) . .
C8 C25 C24 121.5(9) . .
C26 C25 C24 105.8(6) . .
C48 C26 C27 121.2(9) . .
C48 C26 C25 107.3(7) . .
C27 C26 C25 119.6(9) . .
C28 C27 C26 115.5(8) . .
C28 C27 C51 117.7(8) . .
C26 C27 C51 120.4(8) . .
C27 C28 C29 120.6(8) . .
C27 C28 C9 124.2(8) . .
C29 C28 C9 108.9(8) . .
C28 C29 C30 124.2(8) . .
C28 C29 C11 108.3(8) . .
C30 C29 C11 120.2(8) . .
C31 C30 C29 117.0(8) . .
C31 C30 C52 121.8(8) . .
C29 C30 C52 116.5(8) . .
C30 C31 C55 121.2(8) . .
C30 C31 C32 122.1(9) . .
C55 C31 C32 106.9(7) . .
C12 C32 C33 123.3(8) . .
C12 C32 C31 120.8(8) . .
C33 C32 C31 107.1(8) . .
C56 C33 C34 121.9(8) . .
C56 C33 C32 107.2(8) . .
C34 C33 C32 119.6(7) . .
C14 C34 C33 116.1(8) . .
C14 C34 C35 118.9(8) . .
C33 C34 C35 119.2(8) . .
C58 C35 C36 118.1(7) . .
C58 C35 C34 115.4(7) . .
C36 C35 C34 120.8(8) . .
C37 C36 C16 119.3(7) . .
C37 C36 C35 120.6(8) . .
C16 C36 C35 117.4(8) . .
C36 C37 C60 118.7(8) . .
C36 C37 C38 120.1(8) . .
C60 C37 C38 117.8(9) . .
C39 C38 C37 119.5(8) . .
C39 C38 C63 115.3(9) . .
C37 C38 C63 120.5(9) . .
C38 C39 C40 124.2(10) . .
C38 C39 C17 119.7(9) . .
C40 C39 C17 107.0(10) . .
C41 C40 C19 120.5(10) . .
C41 C40 C39 118.8(11) . .
C19 C40 C39 109.5(10) . .
C40 C41 C42 120.9(9) . .
C40 C41 C64 119.6(10) . .
C42 C41 C64 109.7(9) . .
C41 C42 C66 108.7(9) . .
C41 C42 C43 121.0(8) . .
C66 C42 C43 121.3(9) . .
C42 C43 C44 118.1(7) . .
C42 C43 C20 115.9(7) . .
C44 C43 C20 121.4(8) . .
C45 C44 C23 119.4(7) . .
C45 C44 C43 119.6(7) . .
C23 C44 C43 117.7(7) . .
C44 C45 C67 119.5(7) . .
C44 C45 C46 120.2(7) . .
C67 C45 C46 116.7(7) . .
C47 C46 C45 117.8(7) . .
C47 C46 C70 115.6(7) . .
C45 C46 C70 121.9(7) . .
C46 C47 C48 122.4(8) . .
C46 C47 C24 121.7(9) . .
C48 C47 C24 107.3(8) . .
C49 C48 C47 121.4(8) . .
C49 C48 C26 117.5(9) . .
C47 C48 C26 110.1(8) . .
C48 C49 C50 122.0(8) . .
C48 C49 C71 118.2(8) . .
C50 C49 C71 108.9(8) . .
C49 C50 C51 122.3(7) . .
C49 C50 C73 109.8(8) . .
C51 C50 C73 118.8(7) . .
C50 C51 C52 120.3(7) . .
C50 C51 C27 114.7(7) . .
C52 C51 C27 121.1(8) . .
C30 C52 C53 116.6(8) . .
C30 C52 C51 119.6(8) . .
C53 C52 C51 119.9(8) . .
C74 C53 C52 117.1(8) . .
C74 C53 C54 118.3(9) . .
C52 C53 C54 121.1(8) . .
C55 C54 C53 118.6(8) . .
C55 C54 C77 117.4(8) . .
C53 C54 C77 119.1(9) . .
C56 C55 C54 121.0(8) . .
C56 C55 C31 109.2(8) . .
C54 C55 C31 120.5(8) . .
C57 C56 C55 122.2(8) . .
C57 C56 C33 118.0(8) . .
C55 C56 C33 109.0(8) . .
C56 C57 C58 120.8(8) . .
C56 C57 C78 117.5(8) . .
C58 C57 C78 111.5(8) . .
C35 C58 C57 123.4(8) . .
C35 C58 C59 121.7(8) . .
C57 C58 C59 106.6(8) . .
C60 C59 C58 120.3(8) . .
C60 C59 C79 122.6(9) . .
C58 C59 C79 108.4(8) . .
C59 C60 C61 115.2(8) . .
C59 C60 C37 120.6(8) . .
C61 C60 C37 119.1(8) . .
C62 C61 C60 123.1(8) . .
C62 C61 C81 107.2(8) . .
C60 C61 C81 122.1(8) . .
C63 C62 C61 119.4(8) . .
C63 C62 C83 124.0(8) . .
C61 C62 C83 109.2(8) . .
C62 C63 C64 115.0(8) . .
C62 C63 C38 119.7(8) . .
C64 C63 C38 118.9(8) . .
C41 C64 C63 121.5(9) . .
C41 C64 C65 106.6(8) . .
C63 C64 C65 120.7(9) . .
C84 C65 C64 122.3(9) . .
C84 C65 C66 120.6(9) . .
C64 C65 C66 107.2(7) . .
C67 C66 C42 120.5(9) . .
C67 C66 C65 122.8(9) . .
C42 C66 C65 107.1(7) . .
C66 C67 C69 114.6(8) . .
C66 C67 C45 120.9(7) . .
C69 C67 C45 119.6(7) . .
C70 C68 C69 120.3(7) . .
C70 C68 C86 122.7(8) . .
C69 C68 C86 109.8(7) . .
C68 C69 C67 122.7(7) . .
C68 C69 C85 107.0(7) . .
C67 C69 C85 124.0(8) . .
C68 C70 C71 115.6(8) . .
C68 C70 C46 118.3(8) . .
C71 C70 C46 119.8(7) . .
C49 C71 C70 121.0(8) . .
C49 C71 C72 106.8(8) . .
C70 C71 C72 120.9(8) . .
C88 C72 C71 121.3(8) . .
C88 C72 C73 122.6(8) . .
C71 C72 C73 107.8(7) . .
C74 C73 C50 122.4(8) . .
C74 C73 C72 122.5(8) . .
C50 C73 C72 106.1(7) . .
C73 C74 C75 113.9(8) . .
C73 C74 C53 121.3(8) . .
C75 C74 C53 119.7(8) . .
C76 C75 C74 122.1(8) . .
C76 C75 C89 105.7(8) . .
C74 C75 C89 123.7(8) . .
C77 C76 C75 119.5(8) . .
C77 C76 C91 123.0(9) . .
C75 C76 C91 109.8(8) . .
C76 C77 C78 116.8(9) . .
C76 C77 C54 120.6(8) . .
C78 C77 C54 118.0(8) . .
C57 C78 C77 122.5(8) . .
C57 C78 C79 105.6(8) . .
C77 C78 C79 120.4(7) . .
C80 C79 C78 119.8(9) . .
C80 C79 C59 121.6(9) . .
C78 C79 C59 106.9(8) . .
C79 C80 C91 120.5(9) . .
C79 C80 C81 116.1(8) . .
C91 C80 C81 115.6(8) . .
C80 C81 C61 121.0(8) . .
C80 C81 C82 122.0(9) . .
C61 C81 C82 108.8(8) . .
C83 C82 C92 121.8(10) . .
C83 C82 C81 105.9(8) . .
C92 C82 C81 120.8(8) . .
C84 C83 C82 121.8(10) . .
C84 C83 C62 119.8(9) . .
C82 C83 C62 108.9(8) . .
C65 C84 C83 117.0(8) . .
C65 C84 C85 118.5(8) . .
C83 C84 C85 115.4(9) . .
C84 C85 C69 118.4(8) . .
C84 C85 C87 125.3(9) . .
C69 C85 C87 108.5(6) . .
C88 C86 C87 121.7(8) . .
C88 C86 C68 120.4(9) . .
C87 C86 C68 108.0(7) . .
C86 C87 C92 122.5(8) . .
C86 C87 C85 106.6(7) . .
C92 C87 C85 116.1(9) . .
C72 C88 C86 117.3(9) . .
C72 C88 C89 115.5(8) . .
C86 C88 C89 118.4(9) . .
C88 C89 C75 120.6(9) . .
C88 C89 C90 118.9(9) . .
C75 C89 C90 110.5(8) . .
C91 C90 C92 121.5(8) . .
C91 C90 C89 104.6(7) . .
C92 C90 C89 123.1(8) . .
C80 C91 C90 123.6(8) . .
C80 C91 C76 118.0(8) . .
C90 C91 C76 109.4(7) . .
C87 C92 C82 119.2(8) . .
C87 C92 C90 115.1(7) . .
C82 C92 C90 116.4(7) . .
C94 C93 La6 83.9(11) . .
C93 C94 La6 70.5(9) . .
C93 La6 C94 25.7(6) . .
C97 C96 C95 111.4(3) . .
C97 C97 C98 106.28(15) 6 .
C97 C97 C96 128.82(17) 6 .
C98 C97 C96 124.6(3) . .
C99 C98 N1 125.0(3) . .
C99 C98 C97 123.2(2) . .
N1 C98 C97 111.8(2) . .
C100 C99 C98 123.9(3) . .
C99 C100 N2 125.3(2) . .
C99 C100 C101 123.3(3) . .
N2 C100 C101 111.3(2) . .
C104 C101 C100 106.6(3) . .
C104 C101 C102 129.2(3) . .
C100 C101 C102 124.2(3) . .
C101 C102 C103 112.4(3) . .
C101 C104 C107 106.4(3) . .
C101 C104 C105 129.4(3) . .
C107 C104 C105 124.1(3) . .
C104 C105 C106 112.8(3) . .
C108 C107 N2 124.8(3) . .
C108 C107 C104 123.7(3) . .
N2 C107 C104 111.4(2) . .
C107 C108 C109 124.0(3) . .
N3 C109 C108 125.3(3) . .
N3 C109 C110 111.5(3) . .
C108 C109 C110 123.2(3) . .
C110 C110 C109 106.32(16) 6 .
C110 C110 C111 128.82(18) 6 .
C109 C110 C111 124.7(3) . .
C110 C111 C112 113.7(3) . .
N1 Ni1 N2 90.04(7) . 6
N1 Ni1 N2 90.04(7) . .
N2 Ni1 N2 177.32(14) 6 .
N1 Ni1 N3 177.91(14) . .
N2 Ni1 N3 89.91(7) 6 .
N2 Ni1 N3 89.91(7) . .
C98 N1 C98 103.9(3) 6 .
C98 N1 Ni1 127.98(15) 6 .
C98 N1 Ni1 127.97(15) . .
C107 N2 C100 104.2(2) . .
C107 N2 Ni1 128.13(19) . .
C100 N2 Ni1 127.64(19) . .
C109 N3 C109 104.3(3) . 6
C109 N3 Ni1 127.81(16) . .
C109 N3 Ni1 127.81(16) 6 .
C114 C113 C118 121.3(5) . .
C114 C113 Cl1 118.8(5) . .
C118 C113 Cl1 119.9(5) . .
C113 C114 C115 118.7(5) . .
C116 C115 C114 120.3(5) . .
C115 C116 C117 120.0(5) . .
C118 C117 C116 120.3(6) . .
C117 C118 C113 119.4(5) . .
C121 C120 C125 120.0 . .
C121 C120 Cl2 123.9(5) . .
C125 C120 Cl2 116.1(5) . .
C120 C121 C122 120.0 . .
C121 C122 C123 120.0 . .
C124 C123 C122 120.0 . .
C123 C124 C125 120.0 . .
C124 C125 C120 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.440(5) .
C1 C10 1.440(5) .
C1 C2 1.440(5) .
C2 C13 1.427(7) .
C2 C3 1.468(6) .
C3 C4 1.435(7) .
C3 C15 1.435(7) .
C4 C18 1.390(7) .
C4 C5 1.421(6) .
C5 C6 1.427(7) .
C5 C21 1.433(7) .
C6 C7 1.468(6) .
C7 C8 1.435(7) .
C7 C22 1.435(7) .
C8 C25 1.390(7) .
C8 C9 1.421(6) .
C9 C10 1.427(7) .
C9 C28 1.433(7) .
C10 C11 1.468(6) .
C11 C12 1.435(7) .
C11 C29 1.435(7) .
C12 C32 1.390(7) .
C12 C13 1.421(6) .
C13 C14 1.433(7) .
C14 C34 1.406(7) .
C14 C15 1.415(7) .
C15 C16 1.433(6) .
C16 C17 1.384(6) .
C16 C36 1.453(6) .
C17 C39 1.438(14) .
C17 C18 1.462(7) .
C18 C19 1.452(7) .
C19 C40 1.384(15) .
C19 C20 1.420(7) .
C20 C21 1.406(7) .
C20 C43 1.476(6) .
C21 C22 1.415(7) .
C22 C23 1.433(6) .
C23 C24 1.384(6) .
C23 C44 1.453(6) .
C24 C47 1.420(7) .
C24 C25 1.462(7) .
C25 C26 1.451(7) .
C26 C48 1.419(7) .
C26 C27 1.420(7) .
C27 C28 1.406(7) .
C27 C51 1.476(6) .
C28 C29 1.415(7) .
C29 C30 1.433(6) .
C30 C31 1.384(6) .
C30 C52 1.453(6) .
C31 C55 1.420(7) .
C31 C32 1.462(7) .
C32 C33 1.452(7) .
C33 C56 1.419(7) .
C33 C34 1.420(7) .
C34 C35 1.476(6) .
C35 C58 1.406(10) .
C35 C36 1.457(6) .
C36 C37 1.419(13) .
C37 C60 1.453(6) .
C37 C38 1.457(6) .
C38 C39 1.394(16) .
C38 C63 1.476(6) .
C39 C40 1.430(17) .
C40 C41 1.370(15) .
C41 C42 1.411(6) .
C41 C64 1.419(7) .
C42 C66 1.420(7) .
C42 C43 1.449(14) .
C43 C44 1.457(6) .
C44 C45 1.440(11) .
C45 C67 1.453(5) .
C45 C46 1.457(6) .
C46 C47 1.406(10) .
C46 C70 1.476(6) .
C47 C48 1.411(6) .
C48 C49 1.384(10) .
C49 C50 1.411(6) .
C49 C71 1.419(7) .
C50 C51 1.417(10) .
C50 C73 1.420(7) .
C51 C52 1.457(6) .
C52 C53 1.453(15) .
C53 C74 1.453(6) .
C53 C54 1.457(6) .
C54 C55 1.417(10) .
C54 C77 1.476(6) .
C55 C56 1.411(6) .
C56 C57 1.384(10) .
C57 C58 1.411(6) .
C57 C78 1.419(7) .
C58 C59 1.420(7) .
C59 C60 1.384(6) .
C59 C79 1.462(7) .
C60 C61 1.433(6) .
C61 C62 1.415(7) .
C61 C81 1.435(7) .
C62 C63 1.406(7) .
C62 C83 1.433(7) .
C63 C64 1.420(7) .
C64 C65 1.452(7) .
C65 C84 1.390(7) .
C65 C66 1.462(7) .
C66 C67 1.384(6) .
C67 C69 1.433(6) .
C68 C70 1.406(7) .
C68 C69 1.415(7) .
C68 C86 1.433(7) .
C69 C85 1.435(7) .
C70 C71 1.420(7) .
C71 C72 1.451(7) .
C72 C88 1.390(7) .
C72 C73 1.462(7) .
C73 C74 1.384(6) .
C74 C75 1.433(6) .
C75 C76 1.415(7) .
C75 C89 1.435(7) .
C76 C77 1.406(7) .
C76 C91 1.433(7) .
C77 C78 1.420(7) .
C78 C79 1.452(7) .
C79 C80 1.390(7) .
C80 C91 1.421(6) .
C80 C81 1.435(7) .
C81 C82 1.468(6) .
C82 C83 1.427(7) .
C82 C92 1.440(5) .
C83 C84 1.420(6) .
C84 C85 1.435(7) .
C85 C87 1.468(6) .
C86 C88 1.420(6) .
C86 C87 1.427(7) .
C87 C92 1.440(5) .
C88 C89 1.435(7) .
C89 C90 1.468(6) .
C90 C91 1.427(7) .
C90 C92 1.440(5) .
C93 C94 1.231(18) .
C93 La6 2.68(4) .
C94 La6 2.83(5) .
La1 La1 0.617(4) 6
La2 La2 0.68(3) 6
La3 La3 0.623(16) 6
La4 La4 0.94(2) 6
La5 La5 2.71(2) 6
La9 La9 0.59(6) 6
Cl1 C113 1.702(6) .
C95 C96 1.529(5) .
C96 C97 1.500(4) .
C97 C97 1.358(6) 6
C97 C98 1.450(4) .
C98 C99 1.376(4) .
C98 N1 1.378(3) .
C99 C100 1.368(4) .
C100 N2 1.383(4) .
C100 C101 1.448(4) .
C101 C104 1.355(4) .
C101 C102 1.503(4) .
C102 C103 1.535(5) .
C104 C107 1.450(4) .
C104 C105 1.497(4) .
C105 C106 1.531(6) .
C107 C108 1.375(4) .
C107 N2 1.378(4) .
C108 C109 1.379(4) .
C109 N3 1.370(3) .
C109 C110 1.444(4) .
C110 C110 1.352(6) 6
C110 C111 1.500(4) .
C111 C112 1.527(5) .
Ni1 N1 1.955(3) .
Ni1 N2 1.957(2) 6
Ni1 N2 1.957(2) .
Ni1 N3 1.964(3) .
N1 C98 1.378(3) 6
N3 C109 1.370(3) 6
C113 C114 1.380(8) .
C113 C118 1.385(8) .
C114 C115 1.399(8) .
C115 C116 1.380(8) .
C116 C117 1.387(8) .
C117 C118 1.379(8) .
C120 C121 1.3900 .
C120 C125 1.3900 .
C120 Cl2 1.609(10) .
C121 C122 1.3900 .
C122 C123 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
