#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:52:53 +0100 (lun 25 de nov de 2019) $
#$Revision: 241566 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/13/4131343.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_4131343
loop_
_publ_author_name
'Shen, Wangqiang'
'Bao, Lipiao'
'Wu, Yongbo'
'Pan, Changwang'
'Zhao, Shasha'
'Fang, Hongyun'
'Xie, Yunpeng'
'Jin, Peng'
'Peng, Ping'
'Li, Fang-Fang'
'Lu, Xing'
_publ_section_title
;
 Lu₂@C₂ₙ (2n = 82, 84, 86): Crystallographic
 Evidence of Direct Lu-Lu Bonding between Two Divalent Lutetium Ions
 Inside Fullerene Cages.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9979
_journal_page_last               9984
_journal_paper_doi               10.1021/jacs.7b04421
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C82 Lu2, C36 H44 N4 Ni,0.84(C H Cl3),1.16(C S2)'
_chemical_formula_sum            'C120 H44.83 Cl2.5 Lu2 N4 Ni S2.33'
_chemical_formula_weight         2114.51
_chemical_name_common            'Lu2@C3v-C82 Ni(OEP)'
_chemical_name_systematic        'Lu2@C3v-C82 Ni(OEP)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.4003(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2648(12)
_cell_length_b                   15.5167(7)
_cell_length_c                   19.4962(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.309
_cell_measurement_theta_min      2.065
_cell_volume                     7620.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 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  0.0568
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54757
_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         25.431
_diffrn_reflns_theta_min         2.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       Block
_exptl_crystal_F_000             4171
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.568
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3448
_refine_ls_wR_factor_ref         0.3742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5330
_reflns_number_total             7294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b04421_si_002.cif
_cod_data_source_block           Lu2@C3v-C82
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C120 H44.83 Cl2.50 Lu2 N4 Ni S2.33'
_cod_database_code               4131343
_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   0.702
_shelx_estimated_absorpt_t_max   0.738
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.3018(5) 0.0730(6) 0.2406(5) 0.252(5) Uani 0.1859 1 d . . P A 1
Lu2 Lu 0.2751(2) 0.0281(4) 0.21720(16) 0.0592(12) Uani 0.2167 1 d . . P A 1
Lu3 Lu 0.2900(5) 0.0000 0.2135(4) 0.082(3) Uani 0.1948 2 d S T P A 1
Lu4 Lu 0.22807(16) 0.0000 0.3718(2) 0.0523(14) Uani 0.2077 2 d S T P A 1
Lu5 Lu 0.22645(16) 0.0440(3) 0.3531(2) 0.1063(16) Uani 0.2042 1 d . . P A 1
Lu6 Lu 0.25195(16) 0.0000 0.39306(16) 0.0970(10) Uani 0.3838 2 d S T P A 1
C1B C 0.2700(2) 0.0706(3) 0.10622(13) 0.114(5) Uani 1 1 d G U . B 2
C2B C 0.2561(2) 0.1447(3) 0.13475(16) 0.109(5) Uani 1 1 d G U . B 2
C3B C 0.20116(18) 0.1507(3) 0.1629(2) 0.093(4) Uani 1 1 d G U . B 2
C4B C 0.17012(16) 0.0792(3) 0.1580(2) 0.079(3) Uani 1 1 d G U . B 2
C5B C 0.18484(18) 0.0000(3) 0.13274(19) 0.092(6) Uani 1 2 d G TU P B 2
C6B C 0.2362(2) 0.0000(3) 0.09971(14) 0.107(6) Uani 1 2 d G TU P B 2
C7B C 0.19702(17) 0.1980(2) 0.2180(2) 0.113(5) Uani 1 1 d G U . B 2
C8B C 0.13982(12) 0.0763(3) 0.2150(3) 0.108(5) Uani 1 1 d G U . B 2
C9B C 0.23640(19) 0.24278(18) 0.2556(2) 0.123(5) Uani 1 1 d G U . B 2
C10B C 0.15395(14) 0.1521(3) 0.2579(3) 0.118(5) Uani 1 1 d G U . B 2
C11B C 0.15548(14) 0.1503(3) 0.3302(3) 0.150(7) Uani 1 1 d G U . B 2
C12B C 0.3228(2) 0.0579(4) 0.11571(14) 0.133(6) Uani 1 1 d G U . B 2
C15B C 0.2687(2) 0.1983(3) 0.4374(2) 0.119(5) Uani 1 1 d G U . B 2
C14B C 0.33026(19) 0.25120(18) 0.2837(2) 0.145(6) Uani 1 1 d G U . B 2
C13B C 0.15635(16) 0.0366(4) 0.4269(2) 0.155(9) Uani 1 1 d G U . B 2
C19B C 0.36233(18) 0.1470(3) 0.45590(19) 0.097(4) Uani 1 1 d G U . B 2
C18B C 0.3195(2) 0.0000(3) 0.52120(13) 0.094(5) Uani 1 2 d G TU P B 2
C17B C 0.3753(2) 0.0000(3) 0.50017(17) 0.099(6) Uani 1 2 d G TU P B 2
C16B C 0.45613(10) 0.0447(4) 0.3158(3) 0.138(6) Uani 1 1 d G U . B 2
C20B C 0.39371(18) 0.0752(3) 0.4731(2) 0.097(4) Uani 1 1 d G U . B 2
C22B C 0.37110(17) 0.1960(2) 0.3957(2) 0.113(5) Uani 1 1 d G U . B 2
C21B C 0.2893(2) 0.0746(3) 0.51181(13) 0.118(5) Uani 1 1 d G U . B 2
C23B C 0.44614(12) 0.0847(3) 0.3781(3) 0.126(5) Uani 1 1 d G U . B 2
C24B C 0.41646(14) 0.1650(3) 0.3534(3) 0.118(5) Uani 1 1 d G U . B 2
C26B C 0.2997(2) 0.1997(3) 0.1748(2) 0.118(5) Uani 1 1 d G U . B 2
C25B C 0.2362(2) 0.0496(4) 0.50181(15) 0.121(6) Uani 1 1 d G U . B 2
C27B C 0.2840(2) 0.24616(19) 0.2363(2) 0.135(6) Uani 1 1 d G U . B 2
C28B C 0.40565(15) 0.0447(4) 0.1957(2) 0.161(7) Uani 1 1 d G U . B 2
C30B C 0.32778(19) 0.24109(17) 0.3583(2) 0.135(6) Uani 1 1 d G U . B 2
C29B C 0.37327(17) 0.2022(3) 0.2421(2) 0.153(7) Uani 1 1 d G U . B 2
C31B C 0.2801(2) 0.24306(18) 0.3757(2) 0.124(6) Uani 1 1 d G U . B 2
C34B C 0.13839(12) 0.0793(4) 0.3580(3) 0.146(7) Uani 1 1 d G U . B 2
C33B C 0.23364(19) 0.24684(19) 0.3297(2) 0.124(6) Uani 1 1 d G U . B 2
C32B C 0.21416(19) 0.1741(3) 0.4288(2) 0.152(6) Uani 1 1 d G U . B 2
C35B C 0.3074(2) 0.1448(3) 0.47931(16) 0.112(5) Uani 1 1 d G U . B 2
C37B C 0.34956(19) 0.1755(3) 0.1822(2) 0.140(6) Uani 1 1 d G U . B 2
C36B C 0.40799(15) 0.1741(3) 0.2830(3) 0.164(7) Uani 1 1 d G U . B 2
C38B C 0.12402(11) 0.0000(3) 0.2463(3) 0.099(6) Uani 1 2 d G TU P B 2
C39B C 0.12261(11) 0.0000(4) 0.3191(3) 0.132(7) Uani 1 2 d G TU P B 2
C41B C 0.36622(18) 0.0940(4) 0.15811(19) 0.151(6) Uani 1 1 d G U . B 2
C40B C 0.19399(17) 0.2016(3) 0.3640(2) 0.157(7) Uani 1 1 d G U . B 2
C42B C 0.43311(14) 0.0574(3) 0.4321(2) 0.134(6) Uani 1 1 d G U . B 2
C44B C 0.43112(12) 0.0847(4) 0.2585(3) 0.144(6) Uani 1 1 d G U . B 2
C43B C 0.19997(19) 0.0971(4) 0.4629(2) 0.158(7) Uani 1 1 d G U . B 2
Ni1 Ni 0.47674(4) 0.0000 0.08058(5) 0.0192(4) Uani 1 2 d S T P C 3
C1 C 0.3951(2) 0.0702(4) -0.0266(3) 0.0255(14) Uani 1 1 d . . . C 3
N2 N 0.47579(19) 0.1262(3) 0.0818(3) 0.0228(11) Uani 1 1 d . . . C 3
C2 C 0.4069(2) 0.1558(4) -0.0098(3) 0.0236(13) Uani 1 1 d . . . C 3
H2 H 0.3880 0.1985 -0.0346 0.028 Uiso 1 1 calc R U . C 3
N3 N 0.4208(3) 0.0000 0.0059(4) 0.0213(15) Uani 1 2 d S T P C 3
C4 C 0.5049(2) 0.1808(4) 0.1259(3) 0.0222(13) Uani 1 1 d . . . C 3
C5 C 0.5536(2) 0.0695(4) 0.1921(3) 0.0245(13) Uani 1 1 d . . . C 3
C6 C 0.5423(2) 0.1555(4) 0.1765(3) 0.0260(14) Uani 1 1 d . . . C 3
H6 H 0.5612 0.1979 0.2017 0.031 Uiso 1 1 calc R U . C 3
C7 C 0.4538(2) 0.2698(4) 0.0585(4) 0.0268(14) Uani 1 1 d . . . C 3
C8 C 0.4913(2) 0.2703(4) 0.1117(4) 0.0275(14) Uani 1 1 d . . . C 3
C9 C 0.4258(3) 0.3451(4) 0.0236(4) 0.0358(17) Uani 1 1 d . . . C 3
H9A H 0.4222 0.3348 -0.0256 0.043 Uiso 1 1 calc R U . C 3
H9B H 0.4473 0.3964 0.0318 0.043 Uiso 1 1 calc R U . C 3
C10 C 0.3707(3) 0.3613(6) 0.0487(5) 0.055(2) Uani 1 1 d . . . C 3
H10A H 0.3530 0.4056 0.0212 0.082 Uiso 1 1 calc R U . C 3
H10B H 0.3742 0.3792 0.0959 0.082 Uiso 1 1 calc R U . C 3
H10C H 0.3502 0.3092 0.0446 0.082 Uiso 1 1 calc R U . C 3
C11 C 0.5150(3) 0.3460(4) 0.1519(4) 0.0353(17) Uani 1 1 d . . . C 3
H11A H 0.5528 0.3363 0.1614 0.042 Uiso 1 1 calc R U . C 3
H11B H 0.5106 0.3975 0.1239 0.042 Uiso 1 1 calc R U . C 3
C12 C 0.4905(4) 0.3611(5) 0.2188(5) 0.058(2) Uani 1 1 d . . . C 3
H12A H 0.5102 0.4048 0.2445 0.087 Uiso 1 1 calc R U . C 3
H12B H 0.4914 0.3085 0.2449 0.087 Uiso 1 1 calc R U . C 3
H12C H 0.4544 0.3794 0.2096 0.087 Uiso 1 1 calc R U . C 3
C13 C 0.3543(2) 0.0435(4) -0.0770(3) 0.0265(14) Uani 1 1 d . . . C 3
C14 C 0.3167(2) 0.1035(5) -0.1163(4) 0.0313(15) Uani 1 1 d . . . C 3
H14A H 0.3020 0.0750 -0.1578 0.038 Uiso 1 1 calc R U . C 3
H14B H 0.3359 0.1541 -0.1299 0.038 Uiso 1 1 calc R U . C 3
C15 C 0.2719(3) 0.1310(6) -0.0737(5) 0.047(2) Uani 1 1 d . . . C 3
H15A H 0.2461 0.1631 -0.1020 0.071 Uiso 1 1 calc R U . C 3
H15B H 0.2858 0.1665 -0.0362 0.071 Uiso 1 1 calc R U . C 3
H15C H 0.2553 0.0809 -0.0560 0.071 Uiso 1 1 calc R U . C 3
C16 C 0.5900(2) 0.0441(4) 0.2491(4) 0.0290(15) Uani 1 1 d . . . C 3
C17 C 0.6191(3) 0.1032(5) 0.2988(4) 0.0341(16) Uani 1 1 d . . . C 3
H17A H 0.6346 0.1496 0.2736 0.041 Uiso 1 1 calc R U . C 3
H17B H 0.6479 0.0718 0.3233 0.041 Uiso 1 1 calc R U . C 3
C18 C 0.5836(3) 0.1416(5) 0.3508(4) 0.0451(19) Uani 1 1 d . . . C 3
H18A H 0.5643 0.0962 0.3713 0.068 Uiso 1 1 calc R U . C 3
H18B H 0.5590 0.1813 0.3279 0.068 Uiso 1 1 calc R U . C 3
H18C H 0.6051 0.1714 0.3860 0.068 Uiso 1 1 calc R U . C 3
C3 C 0.4443(2) 0.1812(4) 0.0406(3) 0.0236(13) Uani 1 1 d . . . C 3
N1 N 0.5309(3) 0.0000 0.1585(4) 0.0195(15) Uani 1 2 d S T P C 3
S1 S 0.2600(2) 0.5000 0.3121(3) 0.1222(16) Uani 1 2 d S T P D 4
Cl1 Cl 0.5000 0.2527(10) 0.5000 0.373(16) Uani 0.8342 2 d DS TU P E 4
Cl2 Cl 0.4273(5) 0.3801(8) 0.4634(11) 0.50(3) Uani 0.4171 1 d D U P E 4
Cl3 Cl 0.4904(7) 0.3751(12) 0.5924(7) 0.192(7) Uani 0.4171 1 d D U P E 4
C101 C 0.4505(9) 0.3122(15) 0.5323(12) 0.214(18) Uani 0.4171 1 d D U P E 4
H101 H 0.4229 0.2782 0.5523 0.257 Uiso 0.4171 1 calc R U P E 4
S2 S 0.3329(2) 0.5000 0.2046(3) 0.1222(16) Uani 1 2 d S T P D 4
C100 C 0.3074(13) 0.5000 0.2708(16) 0.214(18) Uani 1 2 d S T P D 4
S3 S 0.4913(11) 0.5000 0.3837(18) 0.1222(16) Uani 0.1658 2 d DS T P F 5
C103 C 0.4318(13) 0.5000 0.369(6) 0.214(18) Uani 0.1658 2 d DS T P F 5
S4 S 0.3730(11) 0.5000 0.3482(18) 0.1222(16) Uani 0.1658 2 d DS T P F 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Lu Lu -0.4720 5.8584 '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
Lu2 Lu1 Lu3 26.9(6) . .
Lu2 Lu1 Lu2 21.8(4) . 6
Lu3 Lu1 Lu2 12.8(5) . 6
Lu2 Lu1 Lu1 48.4(6) . 6
Lu3 Lu1 Lu1 27.4(6) . 6
Lu2 Lu1 Lu1 26.6(5) 6 6
Lu2 Lu1 Lu5 78.4(5) . .
Lu3 Lu1 Lu5 91.5(5) . .
Lu2 Lu1 Lu5 78.8(3) 6 .
Lu1 Lu1 Lu5 81.50(19) 6 .
Lu2 Lu1 Lu4 75.0(4) . .
Lu3 Lu1 Lu4 83.9(4) . .
Lu2 Lu1 Lu4 71.5(2) 6 .
Lu1 Lu1 Lu4 70.95(17) 6 .
Lu5 Lu1 Lu4 11.44(9) . .
Lu2 Lu1 Lu6 83.9(4) . .
Lu3 Lu1 Lu6 88.6(4) . .
Lu2 Lu1 Lu6 77.0(2) 6 .
Lu1 Lu1 Lu6 71.15(17) 6 .
Lu5 Lu1 Lu6 19.31(9) . .
Lu4 Lu1 Lu6 11.59(7) . .
Lu2 Lu1 Lu5 64.4(4) . 6
Lu3 Lu1 Lu5 71.3(4) . 6
Lu2 Lu1 Lu5 59.0(2) 6 6
Lu1 Lu1 Lu5 58.9(2) 6 6
Lu5 Lu1 Lu5 22.56(18) . 6
Lu4 Lu1 Lu5 12.69(8) . 6
Lu6 Lu1 Lu5 19.47(8) . 6
Lu3 Lu2 Lu2 41.5(16) . 6
Lu3 Lu2 Lu1 98.8(19) . .
Lu2 Lu2 Lu1 131.6(6) 6 .
Lu3 Lu2 Lu1 28.9(10) . 6
Lu2 Lu2 Lu1 26.6(5) 6 6
Lu1 Lu2 Lu1 105.0(10) . 6
Lu3 Lu2 Lu5 118.6(10) . .
Lu2 Lu2 Lu5 94.68(15) 6 .
Lu1 Lu2 Lu5 81.7(5) . .
Lu1 Lu2 Lu5 91.1(3) 6 .
Lu3 Lu2 Lu5 97.5(11) . 6
Lu2 Lu2 Lu5 69.59(13) 6 6
Lu1 Lu2 Lu5 98.4(4) . 6
Lu1 Lu2 Lu5 68.7(3) 6 6
Lu5 Lu2 Lu5 25.1(2) . 6
Lu3 Lu2 Lu4 106.8(10) . .
Lu2 Lu2 Lu4 82.53(9) 6 .
Lu1 Lu2 Lu4 87.5(4) . .
Lu1 Lu2 Lu4 78.8(3) 6 .
Lu5 Lu2 Lu4 12.57(9) . .
Lu5 Lu2 Lu4 13.30(8) 6 .
Lu3 Lu2 Lu6 100.5(10) . .
Lu2 Lu2 Lu6 82.94(9) 6 .
Lu1 Lu2 Lu6 79.0(4) . .
Lu1 Lu2 Lu6 74.2(3) 6 .
Lu5 Lu2 Lu6 18.66(8) . .
Lu5 Lu2 Lu6 19.41(7) 6 .
Lu4 Lu2 Lu6 11.26(7) . .
Lu2 Lu3 Lu2 97(3) 6 .
Lu2 Lu3 Lu1 138.3(15) 6 .
Lu2 Lu3 Lu1 54.3(13) . .
Lu2 Lu3 Lu1 54.3(13) 6 6
Lu2 Lu3 Lu1 138.3(15) . 6
Lu1 Lu3 Lu1 125.3(12) . 6
Lu2 Lu3 Lu5 72.5(11) 6 .
Lu2 Lu3 Lu5 52.6(10) . .
Lu1 Lu3 Lu5 66.0(5) . .
Lu1 Lu3 Lu5 87.5(5) 6 .
Lu2 Lu3 Lu5 52.6(10) 6 6
Lu2 Lu3 Lu5 72.5(11) . 6
Lu1 Lu3 Lu5 87.5(5) . 6
Lu1 Lu3 Lu5 66.0(5) 6 6
Lu5 Lu3 Lu5 23.62(19) . 6
Lu2 Lu3 Lu4 64.2(10) 6 .
Lu2 Lu3 Lu4 64.2(10) . .
Lu1 Lu3 Lu4 75.3(4) . .
Lu1 Lu3 Lu4 75.3(4) 6 .
Lu5 Lu3 Lu4 12.29(8) . .
Lu5 Lu3 Lu4 12.29(8) 6 .
Lu2 Lu3 Lu6 70.6(10) 6 .
Lu2 Lu3 Lu6 70.6(10) . .
Lu1 Lu3 Lu6 71.2(4) . .
Lu1 Lu3 Lu6 71.2(4) 6 .
Lu5 Lu3 Lu6 18.51(8) . .
Lu5 Lu3 Lu6 18.51(8) 6 .
Lu4 Lu3 Lu6 10.93(7) . .
Lu6 Lu4 Lu5 106.8(6) . 6
Lu6 Lu4 Lu5 106.8(6) . .
Lu5 Lu4 Lu5 123.8(11) 6 .
Lu6 Lu4 Lu2 100.4(5) . .
Lu5 Lu4 Lu2 72.5(5) 6 .
Lu5 Lu4 Lu2 58.0(5) . .
Lu6 Lu4 Lu2 100.4(5) . 6
Lu5 Lu4 Lu2 58.0(5) 6 6
Lu5 Lu4 Lu2 72.5(5) . 6
Lu2 Lu4 Lu2 14.95(18) . 6
Lu6 Lu4 Lu1 87.1(5) . .
Lu5 Lu4 Lu1 87.2(5) 6 .
Lu5 Lu4 Lu1 51.4(5) . .
Lu2 Lu4 Lu1 17.6(3) . .
Lu2 Lu4 Lu1 29.7(2) 6 .
Lu6 Lu4 Lu1 87.1(5) . 6
Lu5 Lu4 Lu1 51.4(5) 6 6
Lu5 Lu4 Lu1 87.2(5) . 6
Lu2 Lu4 Lu1 29.7(2) . 6
Lu2 Lu4 Lu1 17.6(3) 6 6
Lu1 Lu4 Lu1 38.1(3) . 6
Lu6 Lu4 Lu3 95.5(5) . .
Lu5 Lu4 Lu3 66.5(5) 6 .
Lu5 Lu4 Lu3 66.5(5) . .
Lu2 Lu4 Lu3 9.01(11) . .
Lu2 Lu4 Lu3 9.01(11) 6 .
Lu1 Lu4 Lu3 20.8(2) . .
Lu1 Lu4 Lu3 20.8(2) 6 .
Lu4 Lu5 Lu6 34.6(4) . .
Lu4 Lu5 Lu5 28.1(5) . 6
Lu6 Lu5 Lu5 54.9(3) . 6
Lu4 Lu5 Lu2 109.4(5) . .
Lu6 Lu5 Lu2 107.0(3) . .
Lu5 Lu5 Lu2 85.33(15) 6 .
Lu4 Lu5 Lu1 117.2(5) . .
Lu6 Lu5 Lu1 102.7(3) . .
Lu5 Lu5 Lu1 98.50(19) 6 .
Lu2 Lu5 Lu1 19.9(3) . .
Lu4 Lu5 Lu2 94.2(5) . 6
Lu6 Lu5 Lu2 96.8(3) . 6
Lu5 Lu5 Lu2 69.59(13) 6 6
Lu2 Lu5 Lu2 15.74(19) . 6
Lu1 Lu5 Lu2 32.4(2) . 6
Lu4 Lu5 Lu3 101.2(5) . .
Lu6 Lu5 Lu3 98.5(3) . .
Lu5 Lu5 Lu3 78.19(9) 6 .
Lu2 Lu5 Lu3 8.84(13) . .
Lu1 Lu5 Lu3 22.5(2) . .
Lu2 Lu5 Lu3 9.98(11) 6 .
Lu4 Lu5 Lu1 80.1(5) . 6
Lu6 Lu5 Lu1 79.6(3) . 6
Lu5 Lu5 Lu1 58.9(2) 6 6
Lu2 Lu5 Lu1 29.9(2) . 6
Lu1 Lu5 Lu1 39.6(3) . 6
Lu2 Lu5 Lu1 17.2(3) 6 6
Lu3 Lu5 Lu1 21.2(2) . 6
Lu4 Lu6 Lu5 38.6(3) . 6
Lu4 Lu6 Lu5 38.6(3) . .
Lu5 Lu6 Lu5 70.1(6) 6 .
Lu4 Lu6 Lu1 81.3(5) . .
Lu5 Lu6 Lu1 80.9(3) 6 .
Lu5 Lu6 Lu1 58.0(3) . .
Lu4 Lu6 Lu1 81.3(5) . 6
Lu5 Lu6 Lu1 58.0(3) 6 6
Lu5 Lu6 Lu1 80.9(3) . 6
Lu1 Lu6 Lu1 37.7(3) . 6
Lu4 Lu6 Lu2 68.3(4) . .
Lu5 Lu6 Lu2 63.8(3) 6 .
Lu5 Lu6 Lu2 54.3(2) . .
Lu1 Lu6 Lu2 17.1(3) . .
Lu1 Lu6 Lu2 28.8(2) 6 .
Lu4 Lu6 Lu2 68.3(4) . 6
Lu5 Lu6 Lu2 54.3(2) 6 6
Lu5 Lu6 Lu2 63.8(3) . 6
Lu1 Lu6 Lu2 28.8(2) . 6
Lu1 Lu6 Lu2 17.1(3) 6 6
Lu2 Lu6 Lu2 14.12(18) . 6
Lu4 Lu6 Lu3 73.6(5) . .
Lu5 Lu6 Lu3 63.0(3) 6 .
Lu5 Lu6 Lu3 63.0(3) . .
Lu1 Lu6 Lu3 20.2(2) . .
Lu1 Lu6 Lu3 20.2(2) 6 .
Lu2 Lu6 Lu3 8.91(12) . .
Lu2 Lu6 Lu3 8.91(12) 6 .
C2B C1B C12B 111.0 . .
C2B C1B C6B 122.5 . .
C12B C1B C6B 119.5 . .
C1B C2B C3B 118.4 . .
C1B C2B C26B 118.9 . .
C3B C2B C26B 114.3 . .
C7B C3B C4B 115.6 . .
C7B C3B C2B 117.3 . .
C4B C3B C2B 117.3 . .
C3B C4B C5B 125.5 . .
C3B C4B C8B 108.7 . .
C5B C4B C8B 115.6 . .
C4B C5B C4B 125.02(18) . 6
C4B C5B C6B 114.8 . .
C4B C5B C6B 114.80(16) 6 .
C1B C6B C1B 104.2(3) . 6
C1B C6B C5B 120.6 . .
C1B C6B C5B 120.6(3) 6 .
C3B C7B C9B 128.2 . .
C3B C7B C10B 104.8 . .
C9B C7B C10B 118.0 . .
C4B C8B C38B 124.4 . .
C4B C8B C10B 107.6 . .
C38B C8B C10B 119.5 . .
C27B C9B C7B 121.1 . .
C27B C9B C33B 114.0 . .
C7B C9B C33B 117.6 . .
C11B C10B C8B 122.7 . .
C11B C10B C7B 122.8 . .
C8B C10B C7B 103.4 . .
C34B C11B C40B 121.8 . .
C34B C11B C10B 116.4 . .
C40B C11B C10B 115.4 . .
C1B C12B C41B 136.7 . .
C1B C12B C12B 98.4 . 6
C41B C12B C12B 112.9 . 6
C32B C15B C31B 106.5 . .
C32B C15B C35B 120.5 . .
C31B C15B C35B 124.5 . .
C27B C14B C30B 122.5 . .
C27B C14B C29B 101.4 . .
C30B C14B C29B 122.3 . .
C13B C13B C34B 115.6 6 .
C13B C13B C43B 126.7 6 .
C34B C13B C43B 106.4 . .
C20B C19B C22B 120.1 . .
C20B C19B C35B 115.6 . .
C22B C19B C35B 118.0 . .
C21B C18B C21B 112.7(2) . 6
C21B C18B C17B 118.8 . .
C21B C18B C17B 118.8(2) 6 .
C20B C17B C20B 115.9(2) . 6
C20B C17B C18B 117.3 . .
C20B C17B C18B 117.30(17) 6 .
C44B C16B C16B 116.6 . 6
C44B C16B C23B 113.5 . .
C16B C16B C23B 116.2 6 .
C42B C20B C17B 109.9 . .
C42B C20B C19B 116.9 . .
C17B C20B C19B 124.5 . .
C19B C22B C30B 120.7 . .
C19B C22B C24B 116.2 . .
C30B C22B C24B 116.5 . .
C35B C21B C18B 121.9 . .
C35B C21B C25B 120.8 . .
C18B C21B C25B 107.4 . .
C42B C23B C16B 132.9 . .
C42B C23B C24B 114.0 . .
C16B C23B C24B 101.9 . .
C36B C24B C23B 115.8 . .
C36B C24B C22B 115.8 . .
C23B C24B C22B 117.2 . .
C37B C26B C27B 111.5 . .
C37B C26B C2B 122.3 . .
C27B C26B C2B 116.8 . .
C43B C25B C21B 121.8 . .
C43B C25B C25B 122.7 . 6
C21B C25B C25B 106.1 . 6
C9B C27B C14B 123.0 . .
C9B C27B C26B 122.2 . .
C14B C27B C26B 107.0 . .
C28B C28B C41B 122.7 6 .
C28B C28B C44B 114.9 6 .
C41B C28B C44B 116.5 . .
C31B C30B C22B 124.8 . .
C31B C30B C14B 111.9 . .
C22B C30B C14B 117.5 . .
C36B C29B C37B 135.4 . .
C36B C29B C14B 108.7 . .
C37B C29B C14B 108.3 . .
C30B C31B C33B 125.6 . .
C30B C31B C15B 117.8 . .
C33B C31B C15B 109.8 . .
C11B C34B C39B 124.6 . .
C11B C34B C13B 129.6 . .
C39B C34B C13B 98.0 . .
C31B C33B C40B 105.0 . .
C31B C33B C9B 121.7 . .
C40B C33B C9B 122.2 . .
C40B C32B C15B 107.9 . .
C40B C32B C43B 126.2 . .
C15B C32B C43B 116.2 . .
C21B C35B C15B 118.5 . .
C21B C35B C19B 121.0 . .
C15B C35B C19B 114.1 . .
C26B C37B C29B 111.6 . .
C26B C37B C41B 121.6 . .
C29B C37B C41B 116.1 . .
C29B C36B C24B 137.4 . .
C29B C36B C44B 112.1 . .
C24B C36B C44B 100.2 . .
C8B C38B C8B 115.0(2) . 6
C8B C38B C39B 117.6 . .
C8B C38B C39B 117.63(18) 6 .
C38B C39B C34B 118.9 . .
C38B C39B C34B 118.9(2) . 6
C34B C39B C34B 112.1(3) . 6
C28B C41B C37B 121.6 . .
C28B C41B C12B 124.3 . .
C37B C41B C12B 107.7 . .
C11B C40B C32B 116.8 . .
C11B C40B C33B 123.5 . .
C32B C40B C33B 110.7 . .
C23B C42B C20B 135.1 . .
C23B C42B C42B 110.6 . 6
C20B C42B C42B 101.8 . 6
C16B C44B C28B 128.5 . .
C16B C44B C36B 107.6 . .
C28B C44B C36B 118.0 . .
C25B C43B C32B 122.0 . .
C25B C43B C13B 110.2 . .
C32B C43B C13B 119.1 . .
N3 Ni1 N2 90.00(14) . 6
N3 Ni1 N2 90.00(14) . .
N2 Ni1 N2 178.0(3) 6 .
N3 Ni1 N1 177.7(3) . .
N2 Ni1 N1 89.96(14) 6 .
N2 Ni1 N1 89.96(14) . .
C2 C1 N3 123.6(6) . .
C2 C1 C13 124.5(6) . .
N3 C1 C13 111.8(5) . .
C4 N2 C3 103.8(5) . .
C4 N2 Ni1 128.0(4) . .
C3 N2 Ni1 128.2(4) . .
C3 C2 C1 124.5(6) . .
C1 N3 C1 102.6(7) 6 .
C1 N3 Ni1 128.7(3) 6 .
C1 N3 Ni1 128.7(3) . .
C6 C4 N2 125.3(5) . .
C6 C4 C8 123.4(6) . .
N2 C4 C8 111.2(5) . .
N1 C5 C6 125.5(6) . .
N1 C5 C16 111.9(5) . .
C6 C5 C16 122.5(6) . .
C4 C6 C5 123.3(6) . .
C8 C7 C3 106.7(5) . .
C8 C7 C9 128.4(6) . .
C3 C7 C9 124.9(6) . .
C7 C8 C4 106.4(5) . .
C7 C8 C11 129.1(6) . .
C4 C8 C11 124.5(6) . .
C7 C9 C10 113.0(6) . .
C12 C11 C8 113.5(6) . .
C13 C13 C1 106.8(4) 6 .
C13 C13 C14 128.4(4) 6 .
C1 C13 C14 124.6(6) . .
C13 C14 C15 111.4(6) . .
C16 C16 C5 105.9(4) 6 .
C16 C16 C17 128.1(4) 6 .
C5 C16 C17 126.0(6) . .
C16 C17 C18 112.7(6) . .
C2 C3 N2 125.1(5) . .
C2 C3 C7 123.0(6) . .
N2 C3 C7 111.9(5) . .
C5 N1 C5 104.4(7) . 6
C5 N1 Ni1 127.8(3) . .
C5 N1 Ni1 127.8(3) 6 .
C101 Cl1 C101 114.7(18) . 2_656
C101 Cl2 Cl3 94.3(10) . 2_656
C101 Cl3 Cl2 100.6(10) . 2_656
Cl1 C101 Cl2 104.6(12) . .
Cl1 C101 Cl3 98.4(12) . .
Cl2 C101 Cl3 108.2(13) . .
S2 C100 S1 153(3) . .
S3 C103 S4 175(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 Lu2 1.049(16) .
Lu1 Lu3 1.275(13) .
Lu1 Lu2 1.754(12) 6
Lu1 Lu1 2.265(18) 6
Lu1 Lu5 3.046(8) .
Lu1 Lu4 3.469(7) .
Lu1 Lu6 3.504(6) .
Lu1 Lu5 3.517(7) 6
Lu2 Lu3 0.583(8) .
Lu2 Lu2 0.873(11) 6
Lu2 Lu1 1.754(12) 6
Lu2 Lu5 3.016(6) .
Lu2 Lu5 3.207(7) 6
Lu2 Lu4 3.353(6) .
Lu2 Lu6 3.549(4) .
Lu3 Lu2 0.583(8) 6
Lu3 Lu1 1.275(13) 6
Lu3 Lu5 3.334(9) .
Lu3 Lu5 3.334(9) 6
Lu3 Lu4 3.565(9) .
Lu3 Lu6 3.700(8) .
Lu4 Lu6 0.705(4) .
Lu4 Lu5 0.774(5) 6
Lu4 Lu5 0.774(5) .
Lu4 Lu2 3.353(6) 6
Lu4 Lu1 3.469(7) 6
Lu5 Lu6 1.188(4) .
Lu5 Lu5 1.365(10) 6
Lu5 Lu2 3.207(7) 6
Lu5 Lu1 3.517(7) 6
Lu6 Lu5 1.188(4) 6
Lu6 Lu1 3.504(6) 6
Lu6 Lu2 3.549(4) 6
C1B C2B 1.3359 .
C1B C12B 1.3460 .
C1B C6B 1.3889 .
C2B C3B 1.5342 .
C2B C26B 1.5553 .
C3B C7B 1.3125 .
C3B C4B 1.3579 .
C4B C5B 1.3855 .
C4B C8B 1.3978 .
C5B C4B 1.386(8) 6
C5B C6B 1.4930 .
C6B C1B 1.389(8) 6
C7B C9B 1.3781 .
C7B C10B 1.5572 .
C8B C38B 1.4032 .
C8B C10B 1.4708 .
C9B C27B 1.2889 .
C9B C33B 1.4514 .
C10B C11B 1.4083 .
C11B C34B 1.3140 .
C11B C40B 1.3840 .
C12B C41B 1.4355 .
C12B C12B 1.798(11) 6
C15B C32B 1.4255 .
C15B C31B 1.4360 .
C15B C35B 1.4811 .
C14B C27B 1.4365 .
C14B C30B 1.4690 .
C14B C29B 1.5980 .
C13B C13B 1.136(13) 6
C13B C34B 1.5364 .
C13B C43B 1.5706 .
C19B C20B 1.3939 .
C19B C22B 1.4301 .
C19B C35B 1.4942 .
C18B C21B 1.3905 .
C18B C21B 1.391(9) 6
C18B C17B 1.4969 .
C17B C20B 1.3763 .
C17B C20B 1.376(8) 6
C16B C44B 1.3870 .
C16B C16B 1.388(12) 6
C16B C23B 1.4050 .
C20B C42B 1.3515 .
C22B C30B 1.4473 .
C22B C24B 1.5396 .
C21B C35B 1.3562 .
C21B C25B 1.3952 .
C23B C42B 1.2039 .
C23B C24B 1.5138 .
C24B C36B 1.3791 .
C26B C37B 1.3119 .
C26B C27B 1.4776 .
C25B C43B 1.3603 .
C25B C25B 1.541(12) 6
C28B C28B 1.386(12) 6
C28B C41B 1.4149 .
C28B C44B 1.4760 .
C30B C31B 1.2754 .
C29B C36B 1.2201 .
C29B C37B 1.3376 .
C31B C33B 1.4248 .
C34B C39B 1.4840 .
C33B C40B 1.4306 .
C32B C40B 1.3938 .
C32B C43B 1.4267 .
C37B C41B 1.4237 .
C36B C44B 1.5931 .
C38B C8B 1.403(8) 6
C38B C39B 1.4218 .
C39B C34B 1.484(10) 6
C42B C42B 1.782(10) 6
Ni1 N3 1.949(7) .
Ni1 N2 1.959(5) 6
Ni1 N2 1.959(5) .
Ni1 N1 1.965(7) .
C1 C2 1.394(9) .
C1 N3 1.395(7) .
C1 C13 1.430(9) .
N2 C4 1.378(8) .
N2 C3 1.381(8) .
C2 C3 1.369(9) .
N3 C1 1.395(7) 6
C4 C6 1.371(9) .
C4 C8 1.452(9) .
C5 N1 1.365(7) .
C5 C6 1.393(9) .
C5 C16 1.443(9) .
C7 C8 1.350(10) .
C7 C3 1.433(9) .
C7 C9 1.502(9) .
C8 C11 1.510(9) .
C9 C10 1.532(12) .
C11 C12 1.503(12) .
C13 C13 1.350(13) 6
C13 C14 1.499(9) .
C14 C15 1.516(10) .
C16 C16 1.369(14) 6
C16 C17 1.486(9) .
C17 C18 1.527(11) .
N1 C5 1.365(7) 6
S1 C100 1.49(2) .
Cl1 C101 1.712(18) .
Cl1 C101 1.712(18) 2_656
Cl2 C101 1.770(19) .
Cl2 Cl3 2.42(2) 2_656
Cl3 C101 1.776(18) .
Cl3 Cl2 2.42(2) 2_656
S2 C100 1.49(2) .
S3 C103 1.509(9) .
C103 S4 1.510(9) .
