#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:25:34 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125558.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_4125558
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
'2C90, C44 H20 N4 Ni ,2(C36 H44 N4 Ni), 2(C2 La2), 6(C6 H6)'
_chemical_formula_sum            'C336 H144 La4 N12 Ni3'
_chemical_formula_weight         5080.39
_chemical_name_common            'La2c2@C2-C90 Ni(OEP)'
_chemical_name_systematic        'La2c2@C2-C90 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                 113.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.597(4)
_cell_length_b                   15.540(2)
_cell_length_c                   27.911(4)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3225
_cell_measurement_theta_min      3.042
_cell_volume                     10205(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.0684
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22891
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5331
_refine_diff_density_max         2.096
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1318
_refine_ls_number_reflns         9670
_refine_ls_number_restraints     1605
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1761P)²+73.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2806
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5770
_reflns_number_total             9670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b11970_si_001.cif
_cod_data_source_block           la2c2@c90
_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        10205(2)
_cod_database_code               4125558
_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   0.775
_shelx_estimated_absorpt_t_max   0.882
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
C135 C 0.9771(5) -0.2719(6) 0.5070(4) 0.073(3) Uani 1 1 d . . . A 11
N5 N 0.9336(4) 0.0000 0.5217(3) 0.045(2) Uani 1 2 d S T P A 11
N4 N 1.0000 -0.1314(6) 0.5000 0.041(2) Uani 1 2 d S T P A 11
Ni2 Ni 1.0000 0.0000 0.5000 0.233(3) Uani 1 4 d S T P A 11
C136 C 0.9629(4) -0.1834(5) 0.5117(3) 0.0505(19) Uani 1 1 d . . . A 11
C137 C 0.9195(3) -0.1559(5) 0.5257(3) 0.0468(18) Uani 1 1 d . . . A 11
C138 C 0.9059(3) -0.0704(6) 0.5296(3) 0.0477(19) Uani 1 1 d . . . A 11
C139 C 0.8584(4) -0.0424(6) 0.5428(3) 0.061(2) Uani 1 1 d . . . A 11
C99 C 0.8835(3) -0.2242(4) 0.5362(2) 0.057(2) Uani 1 1 d G . . A 11
C100 C 0.8915(3) -0.2432(6) 0.5873(2) 0.099(4) Uani 1 1 d G . . A 11
H2K H 0.9193 -0.2130 0.6154 0.119 Uiso 1 1 calc R U . A 11
C101 C 0.8587(4) -0.3065(6) 0.5973(3) 0.113(5) Uani 1 1 d G . . A 11
H3K H 0.8642 -0.3195 0.6322 0.135 Uiso 1 1 calc R U . A 11
C102 C 0.8180(4) -0.3507(6) 0.5562(4) 0.115(5) Uani 1 1 d G . . A 11
H4K H 0.7956 -0.3940 0.5630 0.138 Uiso 1 1 calc R U . A 11
C103 C 0.8101(5) -0.3317(7) 0.5052(3) 0.217(13) Uani 1 1 d G . . A 11
H5K H 0.7822 -0.3619 0.4771 0.260 Uiso 1 1 calc R U . A 11
C104 C 0.8428(4) -0.2684(7) 0.4952(2) 0.161(9) Uani 1 1 d G . . A 11
H6K H 0.8374 -0.2554 0.4603 0.194 Uiso 1 1 calc R U . A 11
C117 C 0.5381(3) 0.1370(6) 0.2673(3) 0.057(2) Uani 1 1 d . . . B 1
H11A H 0.5612 0.1695 0.2527 0.086 Uiso 1 1 calc R U . B 1
H11B H 0.5603 0.0887 0.2879 0.086 Uiso 1 1 calc R U . B 1
H11C H 0.5269 0.1748 0.2897 0.086 Uiso 1 1 calc R U . B 1
N3 N 0.5815(3) 0.0000 0.0088(3) 0.0275(16) Uani 1 2 d S T P B 1
N2 N 0.5257(3) 0.0000 0.1211(3) 0.0255(15) Uani 1 2 d S T P B 1
N1 N 0.55383(19) 0.1264(3) 0.06514(19) 0.0268(11) Uani 1 1 d . . . B 1
Ni1 Ni 0.55224(4) 0.0000 0.06414(4) 0.0249(3) Uani 1 2 d S T P B 1
C118 C 0.4851(3) 0.1028(5) 0.2231(3) 0.0399(16) Uani 1 1 d . . . B 1
H11D H 0.4613 0.0724 0.2384 0.048 Uiso 1 1 calc R U . B 1
H11E H 0.4628 0.1522 0.2028 0.048 Uiso 1 1 calc R U . B 1
C119 C 0.4973(3) 0.0430(4) 0.1869(2) 0.0331(14) Uani 1 1 d . . . B 1
C120 C 0.5146(2) 0.0698(4) 0.1453(2) 0.0273(13) Uani 1 1 d . . . B 1
C121 C 0.5202(3) 0.1539(4) 0.1346(3) 0.0317(14) Uani 1 1 d . . . B 1
H12 H 0.5104 0.1965 0.1540 0.038 Uiso 1 1 calc R U . B 1
C122 C 0.5395(3) 0.1813(4) 0.0968(3) 0.0315(14) Uani 1 1 d . . . B 1
C123 C 0.5478(3) 0.2693(4) 0.0869(3) 0.0329(14) Uani 1 1 d . . . B 1
C124 C 0.5376(3) 0.3458(5) 0.1156(3) 0.0429(17) Uani 1 1 d . . . B 1
H12A H 0.5021 0.3363 0.1210 0.052 Uiso 1 1 calc R U . B 1
H12B H 0.5322 0.3977 0.0936 0.052 Uiso 1 1 calc R U . B 1
C125 C 0.5861(4) 0.3622(5) 0.1683(3) 0.059(2) Uani 1 1 d . . . B 1
H12C H 0.6214 0.3726 0.1633 0.089 Uiso 1 1 calc R U . B 1
H12D H 0.5909 0.3119 0.1908 0.089 Uiso 1 1 calc R U . B 1
H12E H 0.5772 0.4128 0.1847 0.089 Uiso 1 1 calc R U . B 1
C126 C 0.6465(4) 0.3618(5) 0.0425(4) 0.062(2) Uani 1 1 d . . . B 1
H12F H 0.6652 0.3118 0.0348 0.093 Uiso 1 1 calc R U . B 1
H12G H 0.6618 0.3713 0.0803 0.093 Uiso 1 1 calc R U . B 1
H12H H 0.6535 0.4128 0.0253 0.093 Uiso 1 1 calc R U . B 1
C127 C 0.5817(3) 0.3451(5) 0.0223(3) 0.0431(17) Uani 1 1 d . . . B 1
H12I H 0.5629 0.3971 0.0286 0.052 Uiso 1 1 calc R U . B 1
H12J H 0.5666 0.3354 -0.0158 0.052 Uiso 1 1 calc R U . B 1
C128 C 0.5665(3) 0.2691(4) 0.0478(3) 0.0326(14) Uani 1 1 d . . . B 1
C129 C 0.5701(2) 0.1821(4) 0.0347(2) 0.0294(14) Uani 1 1 d . . . B 1
C130 C 0.5889(3) 0.1550(4) -0.0028(3) 0.0315(14) Uani 1 1 d . . . B 1
H127 H 0.5982 0.1979 -0.0224 0.038 Uiso 1 1 calc R U . B 1
C131 C 0.5953(2) 0.0697(4) -0.0139(2) 0.0267(13) Uani 1 1 d . . . B 1
C132 C 0.6185(2) 0.0438(4) -0.0511(2) 0.0308(14) Uani 1 1 d . . . B 1
C133 C 0.6409(3) 0.1045(5) -0.0802(3) 0.0376(15) Uani 1 1 d . . . B 1
H13A H 0.6160 0.1557 -0.0907 0.045 Uiso 1 1 calc R U . B 1
H13B H 0.6397 0.0759 -0.1123 0.045 Uiso 1 1 calc R U . B 1
C134 C 0.7019(3) 0.1332(6) -0.0476(3) 0.055(2) Uani 1 1 d . . . B 1
H13C H 0.7163 0.1673 -0.0694 0.082 Uiso 1 1 calc R U . B 1
H13D H 0.7261 0.0824 -0.0344 0.082 Uiso 1 1 calc R U . B 1
H13E H 0.7024 0.1682 -0.0182 0.082 Uiso 1 1 calc R U . B 1
La2 La 0.80525(13) 0.12432(14) 0.27397(11) 0.0750(9) Uani 0.339(3) 1 d . . P C
2
La1 La 0.80606(17) 0.13425(13) 0.23816(16) 0.0751(10) Uani 0.338(3) 1 d . U P D
3
La6 La 0.7713(4) 0.0000 0.2947(3) 0.063(3) Uani 0.129(4) 2 d S TU P E 4
La7 La 0.803(3) 0.0000 0.312(3) 0.079(10) Uani 0.020(4) 2 d S TU P F 5
La5 La 0.8067(16) 0.1151(18) 0.2015(15) 0.143(11) Uani 0.045(3) 1 d . U P G 6
La3 La 0.7815(9) 0.0818(17) 0.2860(8) 0.139(7) Uani 0.069(3) 1 d . U P H 7
La4 La 0.8402(4) 0.0311(6) 0.1766(3) 0.101(4) Uani 0.086(2) 1 d . U P I 8
La8 La 0.8392(14) 0.1288(17) 0.2362(18) 0.147(12) Uani 0.049(3) 1 d . U P J 9
C91 C 0.8620(6) 0.0000 0.2545(6) 0.085(5) Uani 1 2 d S T P K 10
C92 C 0.8244(11) 0.0000 0.2086(10) 0.125(7) Uani 1 2 d S T P K 10
C1 C 0.83886(11) 0.2415(3) 0.16987(13) 0.101(10) Uani 0.5 1 d D U P L -21
C2 C 0.83505(12) 0.2794(5) 0.21509(10) 0.110(10) Uani 0.5 1 d D U P L -21
C3 C 0.77814(12) 0.2792(5) 0.21575(10) 0.130(14) Uani 0.5 1 d D U P L -21
C4 C 0.74593(17) 0.2350(4) 0.16718(12) 0.128(10) Uani 0.5 1 d D U P L -21
C5 C 0.77576(12) 0.2106(3) 0.13869(13) 0.092(8) Uani 0.5 1 d D U P L -21
C6 C 0.76658(12) 0.1465(2) 0.10483(15) 0.127(14) Uani 0.5 1 d D U P L -21
C7 C 0.80944(11) 0.1116(2) 0.0956(2) 0.078(8) Uani 0.5 1 d D U P L -21
C8 C 0.86829(13) 0.1355(2) 0.12364(17) 0.097(10) Uani 0.5 1 d D U P L -21
C9 C 0.88021(14) 0.1983(3) 0.16307(13) 0.094(9) Uani 0.5 1 d D U P L -21
C10 C 0.93103(15) 0.1925(3) 0.21222(11) 0.101(10) Uani 0.5 1 d D U P L -21
C11 C 0.92739(14) 0.2247(3) 0.25775(10) 0.115(12) Uani 0.5 1 d D U P L -21
C12 C 0.87999(13) 0.2696(5) 0.26280(10) 0.097(10) Uani 0.5 1 d D U P L -21
C13 C 0.87057(12) 0.2731(4) 0.30775(10) 0.094(9) Uani 0.5 1 d D U P L -21
C14 C 0.81619(12) 0.2768(4) 0.31097(11) 0.105(10) Uani 0.5 1 d D U P L -21
C15 C 0.76787(18) 0.2763(13) 0.26269(10) 0.132(12) Uani 0.5 1 d D U P L -21
C16 C 0.7186(4) 0.2263(3) 0.25842(11) 0.114(12) Uani 0.5 1 d D U P L -21
C17 C 0.6883(2) 0.1841(3) 0.20954(14) 0.126(10) Uani 0.5 1 d D U P L -21
C18 C 0.6979(13) 0.1729(14) 0.1634(8) 0.117(9) Uani 0.5 1 d D U P L -21
C19 C 0.68482(16) 0.0972(3) 0.13355(13) 0.102(9) Uani 0.5 1 d D U P L -21
C20 C 0.71531(12) 0.0873(2) 0.09866(14) 0.113(11) Uani 0.5 1 d D U P L -21
C21 C 0.72542(13) 0.00530(17) 0.08563(16) 0.084(6) Uani 0.5 1 d D U P L -21
C22 C 0.77465(12) -0.03387(18) 0.0775(2) 0.077(6) Uani 0.5 1 d D U P L -21
C23 C 0.81852(12) 0.02193(18) 0.0841(3) 0.077(7) Uani 0.5 1 d D U P L -21
C24 C 0.87319(15) -0.01603(18) 0.1095(3) 0.095(7) Uani 0.5 1 d D U P L -21
C25 C 0.90570(19) 0.0612(2) 0.1335(5) 0.094(9) Uani 0.5 1 d D U P L -21
C26 C 0.9506(5) 0.0544(2) 0.17582(16) 0.094(9) Uani 0.5 1 d D U P L -21
C27 C 0.9663(2) 0.11924(19) 0.21716(13) 0.097(9) Uani 0.5 1 d D U P L -21
C28 C 1.0002(2) 0.07415(19) 0.26340(10) 0.116(11) Uani 0.5 1 d D U P L -21
C29 C 0.99666(17) 0.1018(2) 0.30873(10) 0.114(11) Uani 0.5 1 d D U P L -21
C30 C 0.96691(15) 0.1795(2) 0.30764(11) 0.082(8) Uani 0.5 1 d D U P L -21
C31 C 0.94860(13) 0.1710(2) 0.34664(12) 0.102(9) Uani 0.5 1 d D U P L -21
C32 C 0.90480(12) 0.2205(3) 0.35167(12) 0.119(11) Uani 0.5 1 d D U P L -21
C33 C 0.87261(13) 0.1790(4) 0.37673(18) 0.104(10) Uani 0.5 1 d D U P L -21
C34 C 0.81894(17) 0.2218(3) 0.35405(16) 0.119(11) Uani 0.5 1 d D U P L -21
C35 C 0.7694(8) 0.1709(14) 0.3491(9) 0.111(12) Uani 0.5 1 d D U P L -21
C36 C 0.7185(2) 0.1785(3) 0.30208(15) 0.123(11) Uani 0.5 1 d D U P L -21
C37 C 0.6825(3) 0.1051(3) 0.28289(13) 0.098(9) Uani 0.5 1 d D U P L -21
C38 C 0.6644(3) 0.1122(3) 0.22605(12) 0.123(10) Uani 0.5 1 d D U P L -21
C39 C 0.6544(7) 0.0366(13) 0.1968(7) 0.104(7) Uani 0.5 1 d D U P L -21
C40 C 0.6678(2) 0.02067(19) 0.15323(19) 0.086(7) Uani 0.5 1 d D U P L -21
C41 C 0.68227(17) -0.0597(3) 0.13624(13) 0.121(12) Uani 0.5 1 d D U P L -21
C42 C 0.70562(13) -0.07021(19) 0.10490(13) 0.102(10) Uani 0.5 1 d D U P L -21
C43 C 0.73764(13) -0.14705(19) 0.10348(15) 0.101(10) Uani 0.5 1 d D U P L -21
C44 C 0.78236(11) -0.1218(2) 0.0927(2) 0.108(11) Uani 0.5 1 d D U P L -21
C45 C 0.84296(11) -0.1552(2) 0.12200(18) 0.092(8) Uani 0.5 1 d D U P L -21
C46 C 0.88894(14) -0.0987(2) 0.13286(18) 0.105(10) Uani 0.5 1 d D U P L -21
C47 C 0.94090(18) -0.1034(2) 0.18109(13) 0.094(8) Uani 0.5 1 d D U P L -21
C48 C 0.9727(3) -0.02778(19) 0.20049(12) 0.096(10) Uani 0.5 1 d D U P L -21
C49 C 0.9962(3) -0.01970(19) 0.25664(10) 0.109(10) Uani 0.5 1 d D U P L -21
C50 C 0.9897(2) -0.07702(19) 0.28956(11) 0.110(10) Uani 0.5 1 d D U P L -21
C51 C 0.98554(17) -0.03885(18) 0.33946(11) 0.097(10) Uani 0.5 1 d D U P L -21
C52 C 0.98752(15) 0.04827(18) 0.34926(12) 0.123(12) Uani 0.5 1 d D U P L -21
C53 C 0.95033(13) 0.08793(19) 0.37151(13) 0.105(11) Uani 0.5 1 d D U P L -21
C54 C 0.9256(2) 0.0382(2) 0.39091(19) 0.074(8) Uani 0.5 1 d D U P L -21
C55 C 0.8826(7) 0.0929(10) 0.3957(9) 0.112(13) Uani 0.5 1 d D U P L -21
C56 C 0.83597(16) 0.0554(2) 0.4023(7) 0.079(8) Uani 0.5 1 d D U P L -21
C57 C 0.77993(14) 0.0929(3) 0.3780(7) 0.095(8) Uani 0.5 1 d D U P L -21
C58 C 0.73992(19) 0.0236(2) 0.3608(5) 0.117(11) Uani 0.5 1 d D U P L -21
C59 C 0.6915(8) 0.0306(10) 0.3136(7) 0.127(12) Uani 0.5 1 d D U P L -21
C60 C 0.6716(3) -0.0445(3) 0.28335(13) 0.111(10) Uani 0.5 1 d D U P L -21
C61 C 0.6545(3) -0.0468(3) 0.22839(12) 0.094(7) Uani 0.5 1 d D U P L -21
C62 C 0.6667(4) -0.1280(2) 0.20967(15) 0.084(8) Uani 0.5 1 d D U P L -21
C63 C 0.6732(11) -0.138(2) 0.1696(10) 0.111(10) Uani 0.5 1 d . U P L -21
C64 C 0.71020(16) -0.2157(4) 0.16618(12) 0.115(11) Uani 0.5 1 d D U P L -21
C65 C 0.74453(12) -0.2189(3) 0.13642(13) 0.106(10) Uani 0.5 1 d D U P L -21
C66 C 0.79997(11) -0.2557(4) 0.16546(12) 0.086(7) Uani 0.5 1 d D U P L -21
C67 C 0.84656(12) -0.2217(3) 0.15984(12) 0.098(9) Uani 0.5 1 d D U P L -21
C68 C 0.89556(13) -0.2236(3) 0.20490(11) 0.120(10) Uani 0.5 1 d D U P L -21
C69 C 0.94154(18) -0.1647(2) 0.21452(10) 0.099(10) Uani 0.5 1 d D U P L -21
C70 C 0.96900(18) -0.1558(2) 0.27577(11) 0.116(11) Uani 0.5 1 d D U P L -21
C71 C 0.93699(16) -0.2067(3) 0.29295(16) 0.136(13) Uani 0.5 1 d D U P L -21
C72 C 0.9281(9) -0.1841(12) 0.3390(8) 0.154(16) Uani 0.5 1 d D U P L -21
C73 C 0.95529(14) -0.0934(3) 0.36357(14) 0.095(9) Uani 0.5 1 d D U P L -21
C74 C 0.91882(17) -0.0534(2) 0.38572(19) 0.091(9) Uani 0.5 1 d D U P L -21
C75 C 0.8712(9) -0.0919(13) 0.3938(11) 0.076(8) Uani 0.5 1 d D U P L -21
C76 C 0.82963(15) -0.0370(2) 0.3978(8) 0.094(10) Uani 0.5 1 d D U P L -21
C77 C 0.77046(13) -0.0549(3) 0.3782(7) 0.120(11) Uani 0.5 1 d D U P L -21
C78 C 0.7505(7) -0.1311(10) 0.3477(7) 0.095(9) Uani 0.5 1 d D U P L -21
C79 C 0.7012(3) -0.1236(2) 0.30117(16) 0.094(9) Uani 0.5 1 d D U P L -21
C80 C 0.6917(5) -0.1779(3) 0.25701(12) 0.085(8) Uani 0.5 1 d D U P L -21
C81 C 0.7323(8) -0.2430(13) 0.2593(8) 0.092(8) Uani 0.5 1 d D U P L -21
C82 C 0.73901(14) -0.2629(4) 0.21327(16) 0.100(9) Uani 0.5 1 d D U P L -21
C83 C 0.79410(12) -0.2822(6) 0.21218(10) 0.098(9) Uani 0.5 1 d D U P L -21
C84 C 0.84361(12) -0.2864(6) 0.25942(15) 0.098(9) Uani 0.5 1 d D U P L -21
C85 C 0.89381(13) -0.2574(3) 0.25321(11) 0.120(11) Uani 0.5 1 d D U P L -21
C86 C 0.83746(13) -0.2661(4) 0.3067(2) 0.094(8) Uani 0.5 1 d D U P L -21
C87 C 0.78218(14) -0.2517(4) 0.30625(15) 0.091(7) Uani 0.5 1 d D U P L -21
C88 C 0.79156(16) -0.1955(3) 0.34946(17) 0.095(9) Uani 0.5 1 d D U P L -21
C89 C 0.85096(13) -0.1664(4) 0.37399(18) 0.083(8) Uani 0.5 1 d D U P L -21
C90 C 0.87808(17) -0.2131(3) 0.34578(15) 0.107(10) Uani 0.5 1 d D U P L -21
C93 C 0.7739(4) 0.491(3) 0.1623(3) 0.050(5) Uani 0.5 1 d G U P M -1
H1F H 0.7673 0.4860 0.1264 0.059 Uiso 0.5 1 calc R U P M -1
C94 C 0.8291(3) 0.501(3) 0.1993(3) 0.061(3) Uani 0.5 1 d G U P M -1
H2F H 0.8601 0.5023 0.1887 0.073 Uiso 0.5 1 calc R U P M -1
C95 C 0.8388(4) 0.509(3) 0.2517(3) 0.061(6) Uani 0.5 1 d G U P M -1
H3F H 0.8765 0.5152 0.2770 0.074 Uiso 0.5 1 calc R U P M -1
C96 C 0.7934(5) 0.507(3) 0.2672(3) 0.071(5) Uani 0.5 1 d G U P M -1
H4F H 0.8001 0.5117 0.3031 0.086 Uiso 0.5 1 calc R U P M -1
C97 C 0.7383(4) 0.497(3) 0.2302(4) 0.064(3) Uani 0.5 1 d G U P M -1
H5F H 0.7073 0.4954 0.2408 0.077 Uiso 0.5 1 calc R U P M -1
C98 C 0.7285(3) 0.489(2) 0.1778(4) 0.058(6) Uani 0.5 1 d G U P M -1
H6F H 0.6909 0.4825 0.1525 0.069 Uiso 0.5 1 calc R U P M -1
C105 C 0.9217(9) 0.4813(13) 0.4026(9) 0.184(11) Uani 0.5 1 d G U P N -1
H105 H 0.8903 0.4682 0.4113 0.221 Uiso 0.5 1 calc R U P N -1
C106 C 0.9563(14) 0.4156(10) 0.3980(18) 0.177(12) Uani 0.5 1 d G U P N -1
H106 H 0.9485 0.3576 0.4035 0.212 Uiso 0.5 1 calc R U P N -1
C107 C 1.0023(12) 0.4349(10) 0.3852(15) 0.155(10) Uani 0.5 1 d G U P N -1
H107 H 1.0259 0.3900 0.3820 0.186 Uiso 0.5 1 calc R U P N -1
C108 C 1.0137(9) 0.5198(12) 0.3770(8) 0.150(10) Uani 0.5 1 d G U P N -1
H108 H 1.0451 0.5330 0.3683 0.180 Uiso 0.5 1 calc R U P N -1
C109 C 0.9791(13) 0.5855(9) 0.3817(16) 0.150(11) Uani 0.5 1 d G U P N -1
H109 H 0.9869 0.6436 0.3761 0.180 Uiso 0.5 1 calc R U P N -1
C110 C 0.9331(11) 0.5663(11) 0.3944(14) 0.165(11) Uani 0.5 1 d G U P N -1
H110 H 0.9095 0.6112 0.3976 0.198 Uiso 0.5 1 calc R U P N -1
C111 C 0.7613(9) 0.469(2) 0.3877(8) 0.27(4) Uani 0.5 1 d G . P O -1
H1Q H 0.7985 0.4535 0.4110 0.322 Uiso 0.5 1 calc R U P O -1
C112 C 0.7202(12) 0.4067(18) 0.3656(13) 0.25(4) Uani 0.5 1 d G . P O -1
H2Q H 0.7293 0.3477 0.3737 0.296 Uiso 0.5 1 calc R U P O -1
C113 C 0.6657(11) 0.430(2) 0.3317(10) 0.21(4) Uani 0.5 1 d G . P O -1
H3Q H 0.6376 0.3871 0.3165 0.253 Uiso 0.5 1 calc R U P O -1
C114 C 0.6525(7) 0.516(3) 0.3198(7) 0.20(3) Uani 0.5 1 d G . P O -1
H4Q H 0.6153 0.5323 0.2966 0.237 Uiso 0.5 1 calc R U P O -1
C115 C 0.6936(10) 0.5791(19) 0.3419(11) 0.130(18) Uani 0.5 1 d G . P O -1
H5Q H 0.6845 0.6380 0.3338 0.156 Uiso 0.5 1 calc R U P O -1
C116 C 0.7481(9) 0.5557(18) 0.3759(8) 0.096(10) Uani 0.5 1 d G . P O -1
H6Q H 0.7762 0.5987 0.3910 0.115 Uiso 0.5 1 calc R U P O -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'
N N 0.0061 0.0033 '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'
La La -0.2871 2.4523 '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
C135 C135 C136 107.4(5) 2_756 .
C138 N5 C138 106.3(9) 6 .
C138 N5 Ni2 126.8(4) 6 .
C138 N5 Ni2 126.8(4) . .
C136 N4 C136 108.4(9) 2_756 .
C136 N4 Ni2 125.8(4) 2_756 .
C136 N4 Ni2 125.8(4) . .
N5 Ni2 N5 180.0 5_756 .
N5 Ni2 N4 90.000(1) 5_756 .
N5 Ni2 N4 90.000(2) . .
N5 Ni2 N4 90.000(2) 5_756 5_756
N5 Ni2 N4 90.000(1) . 5_756
N4 Ni2 N4 180.0 . 5_756
N4 C136 C137 126.2(8) . .
N4 C136 C135 108.4(7) . .
C137 C136 C135 125.4(7) . .
C136 C137 C138 124.9(7) . .
C136 C137 C99 117.2(7) . .
C138 C137 C99 117.9(7) . .
N5 C138 C137 126.3(7) . .
N5 C138 C139 109.7(7) . .
C137 C138 C139 124.1(8) . .
C139 C139 C138 107.2(5) 6 .
C100 C99 C104 120.0 . .
C100 C99 C137 119.7(5) . .
C104 C99 C137 120.3(5) . .
C99 C100 C101 120.0 . .
C102 C101 C100 120.0 . .
C101 C102 C103 120.0 . .
C104 C103 C102 120.0 . .
C103 C104 C99 120.0 . .
C131 N3 C131 104.6(7) . 6
C131 N3 Ni1 127.7(3) . .
C131 N3 Ni1 127.7(3) 6 .
C120 N2 C120 105.2(7) 6 .
C120 N2 Ni1 127.4(3) 6 .
C120 N2 Ni1 127.4(3) . .
C122 N1 C129 103.0(5) . .
C122 N1 Ni1 128.3(4) . .
C129 N1 Ni1 128.7(4) . .
N2 Ni1 N1 90.02(14) . 6
N2 Ni1 N1 90.02(14) . .
N1 Ni1 N1 177.7(3) 6 .
N2 Ni1 N3 178.1(3) . .
N1 Ni1 N3 89.94(14) 6 .
N1 Ni1 N3 89.94(14) . .
C119 C118 C117 114.0(6) . .
C119 C119 C120 106.6(4) 6 .
C119 C119 C118 128.5(4) 6 .
C120 C119 C118 124.8(6) . .
C121 C120 N2 126.5(6) . .
C121 C120 C119 122.7(6) . .
N2 C120 C119 110.7(5) . .
C120 C121 C122 123.9(6) . .
N1 C122 C121 124.0(6) . .
N1 C122 C123 111.9(5) . .
C121 C122 C123 124.2(6) . .
C128 C123 C122 106.3(6) . .
C128 C123 C124 128.2(6) . .
C122 C123 C124 125.5(6) . .
C123 C124 C125 113.4(6) . .
C128 C127 C126 113.4(6) . .
C123 C128 C129 106.9(6) . .
C123 C128 C127 128.1(6) . .
C129 C128 C127 125.0(6) . .
C130 C129 N1 123.6(6) . .
C130 C129 C128 124.5(6) . .
N1 C129 C128 111.9(5) . .
C129 C130 C131 124.6(6) . .
N3 C131 C130 125.4(5) . .
N3 C131 C132 111.5(5) . .
C130 C131 C132 123.1(6) . .
C132 C132 C131 106.2(4) 6 .
C132 C132 C133 129.0(4) 6 .
C131 C132 C133 124.7(6) . .
C132 C133 C134 112.3(6) . .
C9 C1 C2 132.0(3) . .
C9 C1 C5 117.9(3) . .
C2 C1 C5 101.6(3) . .
C12 C2 C1 118.9(4) . .
C12 C2 C3 116.2(3) . .
C1 C2 C3 115.1(3) . .
C15 C3 C4 126.6(6) . .
C15 C3 C2 123.5(3) . .
C4 C3 C2 101.1(3) . .
C5 C4 C3 115.8(3) . .
C5 C4 C18 113.9(8) . .
C3 C4 C18 120.5(8) . .
C6 C5 C4 130.1(4) . .
C6 C5 C1 118.4(3) . .
C4 C5 C1 106.4(3) . .
C5 C6 C7 120.8(3) . .
C5 C6 C20 115.3(3) . .
C7 C6 C20 117.3(3) . .
C6 C7 C8 123.4(4) . .
C6 C7 C23 129.8(3) . .
C8 C7 C23 98.2(2) . .
C9 C8 C7 117.3(4) . .
C9 C8 C25 118.5(5) . .
C7 C8 C25 111.4(3) . .
C1 C9 C8 121.4(3) . .
C1 C9 C10 111.0(3) . .
C8 C9 C10 121.6(3) . .
C11 C10 C27 117.6(3) . .
C11 C10 C9 118.1(3) . .
C27 C10 C9 115.6(3) . .
C10 C11 C12 127.9(2) . .
C10 C11 C30 113.8(3) . .
C12 C11 C30 114.2(3) . .
C13 C12 C2 119.9(3) . .
C13 C12 C11 124.3(3) . .
C2 C12 C11 111.7(3) . .
C12 C13 C14 125.9(2) . .
C12 C13 C32 119.2(4) . .
C14 C13 C32 104.4(3) . .
C15 C14 C13 116.3(3) . .
C15 C14 C34 121.3(7) . .
C13 C14 C34 107.3(3) . .
C14 C15 C3 117.4(4) . .
C14 C15 C16 119.0(8) . .
C3 C15 C16 114.1(7) . .
C36 C16 C17 113.1(4) . .
C36 C16 C15 120.3(5) . .
C17 C16 C15 116.9(6) . .
C18 C17 C16 134.3(13) . .
C18 C17 C38 116.5(10) . .
C16 C17 C38 100.9(4) . .
C19 C18 C17 123.8(19) . .
C19 C18 C4 124.5(16) . .
C17 C18 C4 106.4(14) . .
C18 C19 C40 120.1(10) . .
C18 C19 C20 114.4(11) . .
C40 C19 C20 118.7(4) . .
C21 C20 C19 118.3(3) . .
C21 C20 C6 109.8(3) . .
C19 C20 C6 120.5(3) . .
C20 C21 C42 121.1(4) . .
C20 C21 C22 132.4(3) . .
C42 C21 C22 99.4(3) . .
C23 C22 C44 123.9(3) . .
C23 C22 C21 114.6(3) . .
C44 C22 C21 111.8(3) . .
C22 C23 C24 113.4(3) . .
C22 C23 C7 115.9(4) . .
C24 C23 C7 119.5(3) . .
C23 C24 C46 130.3(4) . .
C23 C24 C25 99.1(3) . .
C46 C24 C25 121.5(4) . .
C26 C25 C8 121.4(7) . .
C26 C25 C24 119.7(5) . .
C8 C25 C24 110.5(3) . .
C25 C26 C48 123.1(5) . .
C25 C26 C27 122.5(7) . .
C48 C26 C27 107.2(3) . .
C28 C27 C10 128.1(3) . .
C28 C27 C26 104.9(3) . .
C10 C27 C26 120.4(4) . .
C29 C28 C27 116.3(3) . .
C29 C28 C49 113.7(3) . .
C27 C28 C49 112.7(3) . .
C28 C29 C30 118.4(3) . .
C28 C29 C52 127.6(3) . .
C30 C29 C52 104.3(3) . .
C31 C30 C29 104.6(3) . .
C31 C30 C11 117.6(3) . .
C29 C30 C11 124.4(3) . .
C30 C31 C32 124.6(3) . .
C30 C31 C53 121.0(3) . .
C32 C31 C53 108.2(3) . .
C31 C32 C33 115.8(3) . .
C31 C32 C13 117.6(3) . .
C33 C32 C13 113.4(3) . .
C55 C33 C32 123.5(8) . .
C55 C33 C34 127.0(7) . .
C32 C33 C34 102.2(4) . .
C33 C34 C14 111.4(4) . .
C33 C34 C35 116.1(9) . .
C14 C34 C35 119.0(7) . .
C57 C35 C36 119.2(13) . .
C57 C35 C34 116.5(12) . .
C36 C35 C34 118.8(12) . .
C16 C36 C37 108.2(4) . .
C16 C36 C35 121.0(9) . .
C37 C36 C35 119.5(8) . .
C59 C37 C36 120.1(7) . .
C59 C37 C38 128.8(8) . .
C36 C37 C38 103.1(4) . .
C39 C38 C17 118.1(9) . .
C39 C38 C37 118.4(9) . .
C17 C38 C37 114.3(4) . .
C38 C39 C40 127.1(16) . .
C38 C39 C61 114.0(12) . .
C40 C39 C61 113.1(12) . .
C39 C40 C41 128.3(10) . .
C39 C40 C19 113.2(9) . .
C41 C40 C19 115.8(5) . .
C42 C41 C40 127.0(4) . .
C42 C41 C63 121.7(14) . .
C40 C41 C63 110.7(14) . .
C41 C42 C43 123.8(3) . .
C41 C42 C21 118.9(3) . .
C43 C42 C21 111.6(3) . .
C44 C43 C65 118.4(3) . .
C44 C43 C42 107.6(3) . .
C65 C43 C42 123.9(4) . .
C43 C44 C22 108.4(3) . .
C43 C44 C45 123.5(4) . .
C22 C44 C45 118.6(3) . .
C46 C45 C67 118.7(3) . .
C46 C45 C44 119.3(3) . .
C67 C45 C44 112.9(3) . .
C45 C46 C24 113.8(3) . .
C45 C46 C47 123.0(4) . .
C24 C46 C47 116.9(3) . .
C69 C47 C48 118.8(3) . .
C69 C47 C46 115.7(4) . .
C48 C47 C46 119.1(3) . .
C47 C48 C49 114.8(4) . .
C47 C48 C26 119.4(5) . .
C49 C48 C26 110.8(3) . .
C50 C49 C48 125.2(3) . .
C50 C49 C28 126.5(3) . .
C48 C49 C28 101.8(2) . .
C70 C50 C49 123.9(3) . .
C70 C50 C51 116.8(3) . .
C49 C50 C51 115.6(3) . .
C52 C51 C73 117.3(4) . .
C52 C51 C50 122.8(3) . .
C73 C51 C50 115.0(3) . .
C51 C52 C53 121.3(3) . .
C51 C52 C29 113.7(3) . .
C53 C52 C29 114.1(3) . .
C54 C53 C31 145.9(4) . .
C54 C53 C52 116.7(3) . .
C31 C53 C52 94.2(3) . .
C53 C54 C74 129.1(5) . .
C53 C54 C55 102.2(8) . .
C74 C54 C55 122.0(8) . .
C56 C55 C33 113.6(11) . .
C56 C55 C54 119.2(12) . .
C33 C55 C54 123.6(14) . .
C55 C56 C76 118.2(13) . .
C55 C56 C57 120.5(11) . .
C76 C56 C57 107.7(4) . .
C35 C57 C58 119.9(11) . .
C35 C57 C56 122.8(11) . .
C58 C57 C56 107.5(3) . .
C59 C58 C77 123.0(10) . .
C59 C58 C57 120.3(11) . .
C77 C58 C57 107.8(4) . .
C37 C59 C58 120.4(12) . .
C37 C59 C60 112.5(12) . .
C58 C59 C60 118.2(12) . .
C59 C60 C61 123.4(8) . .
C59 C60 C79 119.0(7) . .
C61 C60 C79 104.4(4) . .
C60 C61 C62 113.2(4) . .
C60 C61 C39 121.3(6) . .
C62 C61 C39 118.1(7) . .
C63 C62 C61 125.3(19) . .
C63 C62 C80 127.3(19) . .
C61 C62 C80 102.6(4) . .
C62 C63 C64 118(2) . .
C62 C63 C41 123(3) . .
C64 C63 C41 108.7(16) . .
C65 C64 C82 107.7(4) . .
C65 C64 C63 126.1(10) . .
C82 C64 C63 116.4(10) . .
C43 C65 C64 113.8(4) . .
C43 C65 C66 121.4(3) . .
C64 C65 C66 112.4(3) . .
C67 C66 C83 128.7(3) . .
C67 C66 C65 119.3(4) . .
C83 C66 C65 101.1(3) . .
C66 C67 C68 114.0(3) . .
C66 C67 C45 123.3(3) . .
C68 C67 C45 116.9(3) . .
C67 C68 C69 122.7(3) . .
C67 C68 C85 120.0(3) . .
C69 C68 C85 112.2(3) . .
C47 C69 C68 123.1(3) . .
C47 C69 C70 125.1(3) . .
C68 C69 C70 104.0(3) . .
C50 C70 C71 131.5(4) . .
C50 C70 C69 110.6(3) . .
C71 C70 C69 105.0(3) . .
C70 C71 C72 120.4(10) . .
C70 C71 C85 115.5(4) . .
C72 C71 C85 118.4(10) . .
C71 C72 C90 120.4(18) . .
C71 C72 C73 113.8(12) . .
C90 C72 C73 118.5(12) . .
C74 C73 C51 119.4(4) . .
C74 C73 C72 108.5(7) . .
C51 C73 C72 121.8(7) . .
C54 C74 C73 113.4(4) . .
C54 C74 C75 117.9(9) . .
C73 C74 C75 127.6(9) . .
C89 C75 C76 112.8(14) . .
C89 C75 C74 121.4(15) . .
C76 C75 C74 118.1(15) . .
C75 C76 C77 125.3(12) . .
C75 C76 C56 123.2(12) . .
C77 C76 C56 107.1(3) . .
C76 C77 C58 108.8(4) . .
C76 C77 C78 117.9(11) . .
C58 C77 C78 119.0(10) . .
C79 C78 C77 117.4(12) . .
C79 C78 C88 117.6(12) . .
C77 C78 C88 118.1(11) . .
C78 C79 C60 123.4(7) . .
C78 C79 C80 122.0(8) . .
C60 C79 C80 108.7(4) . .
C79 C80 C81 120.1(10) . .
C79 C80 C62 109.5(4) . .
C81 C80 C62 118.1(11) . .
C82 C81 C87 115.7(15) . .
C82 C81 C80 117.7(13) . .
C87 C81 C80 118.5(15) . .
C81 C82 C64 121.8(8) . .
C81 C82 C83 122.5(8) . .
C64 C82 C83 103.9(4) . .
C84 C83 C66 118.8(3) . .
C84 C83 C82 120.4(4) . .
C66 C83 C82 114.2(4) . .
C86 C84 C83 117.7(4) . .
C86 C84 C85 118.3(5) . .
C83 C84 C85 112.7(4) . .
C84 C85 C71 121.8(4) . .
C84 C85 C68 125.3(3) . .
C71 C85 C68 102.6(3) . .
C84 C86 C87 119.9(3) . .
C84 C86 C90 121.4(4) . .
C87 C86 C90 109.6(4) . .
C86 C87 C81 123.1(10) . .
C86 C87 C88 104.6(4) . .
C81 C87 C88 120.5(9) . .
C87 C88 C78 121.3(7) . .
C87 C88 C89 112.3(4) . .
C78 C88 C89 114.2(7) . .
C75 C89 C90 119.0(9) . .
C75 C89 C88 129.6(9) . .
C90 C89 C88 103.0(4) . .
C86 C90 C89 110.2(4) . .
C86 C90 C72 119.7(10) . .
C89 C90 C72 124.2(9) . .
C94 C93 C98 120.0 . .
C95 C94 C93 120.0 . .
C94 C95 C96 120.0 . .
C97 C96 C95 120.0 . .
C98 C97 C96 120.0 . .
C97 C98 C93 120.0 . .
C106 C105 C110 120.0 . .
C107 C106 C105 120.0 . .
C106 C107 C108 120.0 . .
C107 C108 C109 120.0 . .
C108 C109 C110 120.0 . .
C109 C110 C105 120.0 . .
C112 C111 C116 120.0 . .
C113 C112 C111 120.0 . .
C114 C113 C112 120.0 . .
C113 C114 C115 120.0 . .
C114 C115 C116 120.0 . .
C115 C116 C111 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C135 C135 1.376(18) 2_756
C135 C136 1.443(12) .
N5 C138 1.368(9) 6
N5 C138 1.368(9) .
N5 Ni2 2.018(8) .
N4 C136 1.380(9) 2_756
N4 C136 1.380(9) .
N4 Ni2 2.042(9) .
Ni2 N5 2.018(8) 5_756
Ni2 N4 2.042(9) 5_756
C136 C137 1.383(11) .
C137 C138 1.388(11) .
C137 C99 1.507(9) .
C138 C139 1.470(11) .
C139 C139 1.319(19) 6
C99 C100 1.3900 .
C99 C104 1.3900 .
C100 C101 1.3900 .
C101 C102 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C117 C118 1.525(10) .
N3 C131 1.368(7) .
N3 C131 1.369(7) 6
N3 Ni1 1.965(7) .
N2 C120 1.366(7) 6
N2 C120 1.366(7) .
N2 Ni1 1.960(7) .
N1 C122 1.378(8) .
N1 C129 1.387(8) .
N1 Ni1 1.965(5) .
Ni1 N1 1.964(5) 6
C118 C119 1.495(9) .
C119 C119 1.336(14) 6
C119 C120 1.458(8) .
C120 C121 1.360(9) .
C121 C122 1.397(9) .
C122 C123 1.427(9) .
C123 C128 1.353(9) .
C123 C124 1.512(9) .
C124 C125 1.527(11) .
C126 C127 1.550(11) .
C127 C128 1.507(9) .
C128 C129 1.412(9) .
C129 C130 1.380(9) .
C130 C131 1.387(9) .
C131 C132 1.443(8) .
C132 C132 1.360(13) 6
C132 C133 1.498(9) .
C133 C134 1.532(10) .
La2 La2 3.864(4) 6
La1 La1 4.173(4) 6
La5 La5 3.58(6) 6
La3 La3 2.54(5) 6
La4 La4 0.966(19) 6
La8 La8 4.00(5) 6
C91 C92 1.26(3) .
C1 C9 1.329(4) .
C1 C2 1.431(5) .
C1 C5 1.578(3) .
C2 C12 1.383(3) .
C2 C3 1.464(4) .
C3 C15 1.435(4) .
C3 C4 1.452(4) .
C4 C5 1.356(5) .
C4 C18 1.53(3) .
C5 C6 1.329(4) .
C6 C7 1.336(4) .
C6 C20 1.556(4) .
C7 C8 1.446(3) .
C7 C23 1.469(4) .
C8 C9 1.411(4) .
C8 C25 1.456(4) .
C9 C10 1.475(4) .
C10 C11 1.403(4) .
C10 C27 1.425(4) .
C11 C12 1.454(5) .
C11 C30 1.532(3) .
C12 C13 1.369(4) .
C13 C14 1.431(4) .
C13 C32 1.446(4) .
C14 C15 1.426(3) .
C14 C34 1.454(5) .
C15 C16 1.445(13) .
C16 C36 1.428(5) .
C16 C17 1.435(4) .
C17 C18 1.415(19) .
C17 C38 1.435(5) .
C18 C19 1.403(19) .
C19 C40 1.447(5) .
C19 C20 1.477(5) .
C20 C21 1.378(3) .
C21 C42 1.462(4) .
C21 C22 1.495(4) .
C22 C23 1.373(4) .
C22 C44 1.421(4) .
C23 C24 1.424(4) .
C24 C46 1.425(4) .
C24 C25 1.463(4) .
C25 C26 1.287(12) .
C26 C48 1.456(4) .
C26 C27 1.463(4) .
C27 C28 1.424(4) .
C28 C29 1.373(4) .
C28 C49 1.469(4) .
C29 C30 1.421(4) .
C29 C52 1.495(4) .
C30 C31 1.351(4) .
C31 C32 1.412(4) .
C31 C53 1.458(4) .
C32 C33 1.428(5) .
C33 C55 1.424(17) .
C33 C34 1.430(4) .
C34 C35 1.455(16) .
C35 C57 1.422(17) .
C35 C36 1.444(16) .
C36 C37 1.431(5) .
C37 C59 1.405(16) .
C37 C38 1.471(4) .
C38 C39 1.395(16) .
C39 C40 1.409(16) .
C39 C61 1.57(2) .
C40 C41 1.434(4) .
C41 C42 1.250(5) .
C41 C63 1.60(3) .
C42 C43 1.458(4) .
C43 C44 1.351(4) .
C43 C65 1.412(4) .
C44 C45 1.532(3) .
C45 C46 1.403(4) .
C45 C67 1.454(5) .
C46 C47 1.475(4) .
C47 C69 1.329(4) .
C47 C48 1.411(4) .
C48 C49 1.446(3) .
C49 C50 1.336(4) .
C50 C70 1.329(4) .
C50 C51 1.556(4) .
C51 C52 1.378(3) .
C51 C73 1.477(5) .
C52 C53 1.462(4) .
C53 C54 1.250(5) .
C54 C74 1.434(4) .
C54 C55 1.436(16) .
C55 C56 1.406(17) .
C56 C76 1.445(4) .
C56 C57 1.446(4) .
C57 C58 1.433(4) .
C58 C59 1.412(16) .
C58 C77 1.427(5) .
C59 C60 1.413(16) .
C60 C61 1.421(4) .
C60 C79 1.427(5) .
C61 C62 1.445(4) .
C62 C63 1.20(3) .
C62 C80 1.446(4) .
C63 C64 1.56(4) .
C64 C65 1.428(5) .
C64 C82 1.430(4) .
C65 C66 1.446(4) .
C66 C67 1.369(4) .
C66 C83 1.431(4) .
C67 C68 1.383(3) .
C68 C69 1.431(5) .
C68 C85 1.464(4) .
C69 C70 1.578(3) .
C70 C71 1.356(5) .
C71 C72 1.43(2) .
C71 C85 1.452(4) .
C72 C90 1.44(2) .
C72 C73 1.60(2) .
C73 C74 1.447(5) .
C74 C75 1.452(17) .
C75 C89 1.30(2) .
C75 C76 1.402(18) .
C76 C77 1.421(4) .
C77 C78 1.429(16) .
C78 C79 1.415(16) .
C78 C88 1.438(16) .
C79 C80 1.433(4) .
C80 C81 1.435(19) .
C81 C82 1.40(2) .
C81 C87 1.431(17) .
C82 C83 1.454(5) .
C83 C84 1.426(3) .
C84 C86 1.424(8) .
C84 C85 1.435(4) .
C86 C87 1.428(5) .
C86 C90 1.435(4) .
C87 C88 1.431(5) .
C88 C89 1.471(4) .
C89 C90 1.435(5) .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C96 C97 1.3900 .
C97 C98 1.3900 .
C105 C106 1.3900 .
C105 C110 1.3900 .
C106 C107 1.3900 .
C107 C108 1.3900 .
C108 C109 1.3900 .
C109 C110 1.3900 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C112 C113 1.3900 .
C113 C114 1.3900 .
C114 C115 1.3900 .
C115 C116 1.3900 .
