#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:44:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179304 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/01/4320192.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_4320192
loop_
_publ_author_name
'Ayşe Gül Gürek'
'Vefa Ahsen'
'Dominique Luneau'
'Jacques Pécaut'
_publ_contact_author
;
Luneau, Dominique
Service de Chimie Inorganique et Biologique (UMR 5046)
Département de Recherche Fondamentale sur la Matière Condensée
CEA-Grenoble
38054 Grenoble cedex 9, France
;
_publ_contact_author_email       luneau@drfmc.ceng.cea.fr
_publ_contact_author_fax         '33 4 76 88 50 90'
_publ_contact_author_phone       '33 4 76 88 44 62'
_publ_section_title
;
 Synthesis, Structure, Spectroscopic Properties, and Magnetic Properties
 of an Octakis(Alkylthio)-Substituted Lutetium(III) Bisphthalocyanine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4793
_journal_page_last               4797
_journal_paper_doi               10.1021/ic010240v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C160 H224 Lu N16 S16'
_chemical_formula_weight         3059.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.5575(15)
_cell_length_b                   32.7547(15)
_cell_length_c                   20.4891(10)
_cell_measurement_temperature    298(2)
_cell_volume                     16887.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.1968
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54387
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         20361
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                8763
_reflns_number_total             20361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010240v.cif
_cod_data_source_block           lupc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu 0.5000 0.081052(9) 0.2500 0.04078(11) Uani 1 2 d S . .
S1 S 0.77222(7) 0.02095(5) 0.72726(9) 0.0924(6) Uani 1 1 d . . .
S2 S 0.73651(6) -0.06305(4) 0.65168(9) 0.0746(5) Uani 1 1 d . . .
S3 S 0.49519(6) -0.16263(4) 0.11642(9) 0.0759(5) Uani 1 1 d . . .
S4 S 0.43001(6) -0.12272(4) -0.04965(8) 0.0632(4) Uani 1 1 d . . .
S5 S 0.32496(6) 0.13807(5) -0.24531(8) 0.0772(5) Uani 1 1 d . . .
S6 S 0.35032(6) 0.22260(4) -0.17014(9) 0.0714(4) Uani 1 1 d . . .
S7 S 0.62393(8) 0.32311(5) 0.35997(11) 0.1073(7) Uani 1 1 d . . .
S8 S 0.70402(6) 0.28342(4) 0.52135(9) 0.0720(4) Uani 1 1 d . . .
N1 N 0.58718(14) 0.05627(11) 0.3531(2) 0.0453(10) Uani 1 1 d . . .
N2 N 0.52026(14) 0.02608(11) 0.1960(2) 0.0437(10) Uani 1 1 d . . .
N3 N 0.49327(14) 0.10571(11) 0.1349(2) 0.0434(10) Uani 1 1 d . . .
N4 N 0.56083(14) 0.13583(11) 0.2921(2) 0.0443(10) Uani 1 1 d . . .
N5 N 0.57655(14) -0.01566(11) 0.3169(2) 0.0461(10) Uani 1 1 d . . .
N6 N 0.46412(14) 0.04430(12) 0.0514(2) 0.0473(10) Uani 1 1 d . . .
N7 N 0.51154(15) 0.17759(11) 0.1687(2) 0.0480(10) Uani 1 1 d . . .
N8 N 0.63095(14) 0.11730(12) 0.4337(2) 0.0470(10) Uani 1 1 d . . .
C1 C 0.62369(17) 0.07712(14) 0.4246(3) 0.0441(11) Uani 1 1 d . . .
C2 C 0.65647(18) 0.04823(14) 0.4910(3) 0.0471(12) Uani 1 1 d . . .
C3 C 0.69724(18) 0.05321(16) 0.5745(3) 0.0569(14) Uani 1 1 d . . .
H3A H 0.7082 0.0791 0.5976 0.068 Uiso 1 1 calc R . .
C4 C 0.72046(19) 0.01890(16) 0.6212(3) 0.0586(14) Uani 1 1 d . . .
C5 C 0.7035(2) -0.02071(15) 0.5861(3) 0.0559(14) Uani 1 1 d . . .
C6 C 0.66283(19) -0.02498(15) 0.5035(3) 0.0544(14) Uani 1 1 d . . .
H6B H 0.6511 -0.0508 0.4802 0.065 Uiso 1 1 calc R . .
C7 C 0.63988(18) 0.00956(14) 0.4562(3) 0.0460(12) Uani 1 1 d . . .
C8 C 0.59787(17) 0.01525(14) 0.3699(3) 0.0445(12) Uani 1 1 d . . .
C9 C 0.7904(2) 0.07374(17) 0.7477(3) 0.0814(18) Uani 1 1 d . . .
H9A H 0.8002 0.0834 0.7137 0.098 Uiso 1 1 calc R . .
H9B H 0.7606 0.0899 0.7354 0.098 Uiso 1 1 calc R . .
C10 C 0.8372(3) 0.0780(2) 0.8378(4) 0.101(2) Uani 1 1 d . . .
H10A H 0.8284 0.0647 0.8705 0.121 Uiso 1 1 calc R . .
H10B H 0.8676 0.0639 0.8477 0.121 Uiso 1 1 calc R . .
C11 C 0.8521(3) 0.1215(3) 0.8652(5) 0.147(3) Uani 1 1 d . . .
H11A H 0.8205 0.1362 0.8490 0.176 Uiso 1 1 calc R . .
H11B H 0.8649 0.1337 0.8369 0.176 Uiso 1 1 calc R . .
C12 C 0.8955(5) 0.1271(4) 0.9593(7) 0.224(7) Uani 1 1 d . . .
H12A H 0.8906 0.1547 0.9707 0.269 Uiso 1 1 calc R . .
H12B H 0.8846 0.1092 0.9845 0.269 Uiso 1 1 calc R . .
C13 C 0.9401(4) 0.1230(5) 0.9971(8) 0.259(9) Uani 1 1 d . . .
H13A H 0.9513 0.1390 0.9702 0.311 Uiso 1 1 calc R . .
H13B H 0.9458 0.0947 0.9909 0.311 Uiso 1 1 calc R . .
C14 C 0.9796(4) 0.1325(3) 1.0882(6) 0.199(5) Uani 1 1 d . . .
H14A H 1.0151 0.1273 1.1059 0.298 Uiso 1 1 calc R . .
H14B H 0.9723 0.1154 1.1184 0.298 Uiso 1 1 calc R . .
H14C H 0.9764 0.1606 1.0976 0.298 Uiso 1 1 calc R . .
C15 C 0.7055(2) -0.10556(16) 0.5831(3) 0.0701(16) Uani 1 1 d . . .
H15A H 0.6682 -0.1066 0.5601 0.084 Uiso 1 1 calc R . .
H15B H 0.7080 -0.1023 0.5385 0.084 Uiso 1 1 calc R . .
C16 C 0.7325(2) -0.14500(17) 0.6285(4) 0.0827(19) Uani 1 1 d . . .
H16A H 0.7291 -0.1488 0.6721 0.099 Uiso 1 1 calc R . .
H16B H 0.7701 -0.1437 0.6527 0.099 Uiso 1 1 calc R . .
C17 C 0.7067(3) -0.18107(18) 0.5685(4) 0.093(2) Uani 1 1 d . . .
H17A H 0.6693 -0.1820 0.5449 0.112 Uiso 1 1 calc R . .
H17B H 0.7093 -0.1764 0.5243 0.112 Uiso 1 1 calc R . .
C18 C 0.7316(3) -0.22202(19) 0.6075(4) 0.103(2) Uani 1 1 d . . .
H18A H 0.7291 -0.2269 0.6517 0.123 Uiso 1 1 calc R . .
H18B H 0.7690 -0.2213 0.6307 0.123 Uiso 1 1 calc R . .
C19 C 0.7048(3) -0.2571(2) 0.5463(5) 0.126(3) Uani 1 1 d . . .
H19A H 0.6678 -0.2585 0.5251 0.151 Uiso 1 1 calc R . .
H19B H 0.7057 -0.2514 0.5006 0.151 Uiso 1 1 calc R . .
C20 C 0.7297(3) -0.2973(2) 0.5809(5) 0.151(4) Uani 1 1 d . . .
H20A H 0.7113 -0.3177 0.5390 0.226 Uiso 1 1 calc R . .
H20B H 0.7277 -0.3038 0.6247 0.226 Uiso 1 1 calc R . .
H20C H 0.7662 -0.2964 0.6016 0.226 Uiso 1 1 calc R . .
C21 C 0.54151(18) -0.01013(14) 0.2365(3) 0.0457(12) Uani 1 1 d . . .
C22 C 0.52154(18) -0.04322(14) 0.1773(3) 0.0451(12) Uani 1 1 d . . .
C23 C 0.52551(18) -0.08514(14) 0.1856(3) 0.0527(13) Uani 1 1 d . . .
H23A H 0.5470 -0.0972 0.2371 0.063 Uiso 1 1 calc R . .
C24 C 0.49676(19) -0.10895(14) 0.1155(3) 0.0507(13) Uani 1 1 d . . .
C25 C 0.46526(18) -0.09020(14) 0.0364(3) 0.0483(13) Uani 1 1 d . . .
C26 C 0.46224(19) -0.04822(15) 0.0296(3) 0.0526(13) Uani 1 1 d . . .
H26A H 0.4421 -0.0356 -0.0214 0.063 Uiso 1 1 calc R . .
C27 C 0.48996(18) -0.02527(14) 0.1009(3) 0.0452(12) Uani 1 1 d . . .
C28 C 0.49047(18) 0.01843(14) 0.1132(3) 0.0441(12) Uani 1 1 d . . .
C29 C 0.5472(2) -0.17741(16) 0.2195(3) 0.0699(16) Uani 1 1 d . . .
H29A H 0.5809 -0.1662 0.2364 0.084 Uiso 1 1 calc R . .
H29B H 0.5399 -0.1674 0.2563 0.084 Uiso 1 1 calc R . .
C30 C 0.5495(2) -0.22331(17) 0.2215(4) 0.0846(19) Uani 1 1 d . . .
H30A H 0.5150 -0.2340 0.2020 0.102 Uiso 1 1 calc R . .
H30B H 0.5571 -0.2328 0.1847 0.102 Uiso 1 1 calc R . .
C31 C 0.5907(3) -0.2396(2) 0.3052(5) 0.135(3) Uani 1 1 d . . .
H31A H 0.5885 -0.2244 0.3438 0.162 Uiso 1 1 calc R . .
H31B H 0.6254 -0.2343 0.3187 0.162 Uiso 1 1 calc R . .
C32 C 0.5868(6) -0.2856(4) 0.3177(9) 0.265(9) Uani 1 1 d D . .
H32A H 0.6017 -0.2888 0.3748 0.318 Uiso 1 1 calc R . .
H32B H 0.5492 -0.2916 0.2865 0.318 Uiso 1 1 calc R . .
C33 C 0.6039(7) -0.3104(4) 0.3038(12) 0.286(10) Uani 1 1 d D . .
H33A H 0.6404 -0.3023 0.3301 0.344 Uiso 1 1 calc R . .
H33B H 0.5862 -0.3083 0.2454 0.344 Uiso 1 1 calc R . .
C34 C 0.6066(5) -0.3564(3) 0.3203(7) 0.208(5) Uani 1 1 d . . .
H34A H 0.6245 -0.3699 0.3016 0.312 Uiso 1 1 calc R . .
H34B H 0.5713 -0.3670 0.2918 0.312 Uiso 1 1 calc R . .
H34C H 0.6259 -0.3609 0.3780 0.312 Uiso 1 1 calc R . .
C35 C 0.3938(2) -0.08748(15) -0.1344(3) 0.0620(15) Uani 1 1 d . . .
H35A H 0.3731 -0.0691 -0.1265 0.074 Uiso 1 1 calc R . .
H35B H 0.4185 -0.0713 -0.1367 0.074 Uiso 1 1 calc R . .
C36 C 0.3572(2) -0.11043(17) -0.2137(3) 0.0689(16) Uani 1 1 d . . .
H36A H 0.3334 -0.1274 -0.2103 0.083 Uiso 1 1 calc R . .
H36B H 0.3781 -0.1282 -0.2222 0.083 Uiso 1 1 calc R . .
C37 C 0.3245(2) -0.08142(18) -0.2863(3) 0.0781(17) Uani 1 1 d . . .
H37A H 0.3056 -0.0625 -0.2759 0.094 Uiso 1 1 calc R . .
H37B H 0.3484 -0.0656 -0.2914 0.094 Uiso 1 1 calc R . .
C38 C 0.2849(2) -0.10340(19) -0.3662(3) 0.0868(19) Uani 1 1 d . . .
H38A H 0.3038 -0.1222 -0.3770 0.104 Uiso 1 1 calc R . .
H38B H 0.2610 -0.1192 -0.3613 0.104 Uiso 1 1 calc R . .
C39 C 0.2530(3) -0.0743(2) -0.4371(4) 0.100(2) Uani 1 1 d . . .
H39A H 0.2325 -0.0566 -0.4277 0.121 Uiso 1 1 calc R . .
H39B H 0.2772 -0.0572 -0.4393 0.121 Uiso 1 1 calc R . .
C40 C 0.2159(3) -0.0953(2) -0.5182(4) 0.147(3) Uani 1 1 d . . .
H40A H 0.1967 -0.0752 -0.5608 0.221 Uiso 1 1 calc R . .
H40B H 0.1912 -0.1118 -0.5170 0.221 Uiso 1 1 calc R . .
H40C H 0.2359 -0.1123 -0.5287 0.221 Uiso 1 1 calc R . .
C41 C 0.46544(17) 0.08448(15) 0.0615(3) 0.0446(11) Uani 1 1 d . . .
C42 C 0.43667(17) 0.11334(14) -0.0064(3) 0.0449(12) Uani 1 1 d . . .
C43 C 0.39950(18) 0.10741(15) -0.0900(3) 0.0518(13) Uani 1 1 d . . .
H43A H 0.3917 0.0813 -0.1125 0.062 Uiso 1 1 calc R . .
C44 C 0.37428(19) 0.14155(15) -0.1394(3) 0.0529(13) Uani 1 1 d . . .
C45 C 0.38675(19) 0.18097(15) -0.1036(3) 0.0535(13) Uani 1 1 d . . .
C46 C 0.42481(18) 0.18642(14) -0.0202(3) 0.0494(13) Uani 1 1 d . . .
H46A H 0.4336 0.2124 0.0029 0.059 Uiso 1 1 calc R . .
C47 C 0.44931(18) 0.15202(14) 0.0276(3) 0.0463(12) Uani 1 1 d . . .
C48 C 0.48709(18) 0.14626(14) 0.1165(3) 0.0465(12) Uani 1 1 d . . .
C49 C 0.3268(2) 0.08594(17) -0.2704(3) 0.0831(18) Uani 1 1 d . . .
H49A H 0.3623 0.0788 -0.2519 0.100 Uiso 1 1 calc R . .
H49B H 0.3169 0.0678 -0.2443 0.100 Uiso 1 1 calc R . .
C50 C 0.2874(4) 0.0820(2) -0.3635(4) 0.155(4) Uani 1 1 d . . .
H50A H 0.2587 0.1010 -0.3812 0.186 Uiso 1 1 calc R . .
H50B H 0.3053 0.0922 -0.3854 0.186 Uiso 1 1 calc R . .
C51 C 0.2660(4) 0.0489(4) -0.3991(5) 0.199(5) Uani 1 1 d . . .
H51A H 0.2480 0.0387 -0.3774 0.239 Uiso 1 1 calc R . .
H51B H 0.2947 0.0299 -0.3816 0.239 Uiso 1 1 calc R . .
C52 C 0.2271(4) 0.0453(4) -0.4914(5) 0.178(5) Uani 1 1 d . . .
H52A H 0.2265 0.0715 -0.5140 0.213 Uiso 1 1 calc R . .
H52B H 0.2416 0.0257 -0.5085 0.213 Uiso 1 1 calc R . .
C53 C 0.1793(5) 0.0353(4) -0.5254(7) 0.225(6) Uani 1 1 d . . .
H53A H 0.1628 0.0566 -0.5148 0.270 Uiso 1 1 calc R . .
H53B H 0.1793 0.0106 -0.4991 0.270 Uiso 1 1 calc R . .
C54 C 0.1446(4) 0.0278(3) -0.6172(6) 0.200(5) Uani 1 1 d . . .
H54A H 0.1092 0.0211 -0.6363 0.301 Uiso 1 1 calc R . .
H54B H 0.1590 0.0055 -0.6288 0.301 Uiso 1 1 calc R . .
H54C H 0.1437 0.0519 -0.6445 0.301 Uiso 1 1 calc R . .
C55 C 0.3802(2) 0.26637(16) -0.1030(3) 0.0770(17) Uani 1 1 d . . .
H55A H 0.3776 0.2631 -0.0584 0.092 Uiso 1 1 calc R . .
H55B H 0.4175 0.2676 -0.0796 0.092 Uiso 1 1 calc R . .
C56 C 0.3537(3) 0.30569(19) -0.1471(4) 0.100(2) Uani 1 1 d . . .
H56A H 0.3166 0.3050 -0.1686 0.120 Uiso 1 1 calc R . .
H56B H 0.3551 0.3086 -0.1929 0.120 Uiso 1 1 calc R . .
C57 C 0.3813(3) 0.3426(2) -0.0891(5) 0.124(3) Uani 1 1 d . . .
H57A H 0.3802 0.3395 -0.0431 0.149 Uiso 1 1 calc R . .
H57B H 0.4182 0.3434 -0.0681 0.149 Uiso 1 1 calc R . .
C58 C 0.3552(4) 0.3813(2) -0.1316(6) 0.165(4) Uani 1 1 d . . .
H58A H 0.3184 0.3810 -0.1519 0.198 Uiso 1 1 calc R . .
H58B H 0.3560 0.3846 -0.1779 0.198 Uiso 1 1 calc R . .
C59 C 0.3843(6) 0.4160(3) -0.0724(8) 0.244(7) Uani 1 1 d . . .
H59A H 0.3831 0.4123 -0.0265 0.293 Uiso 1 1 calc R . .
H59B H 0.4212 0.4154 -0.0514 0.293 Uiso 1 1 calc R . .
C60 C 0.3637(6) 0.4523(4) -0.1062(8) 0.313(10) Uani 1 1 d . . .
H60A H 0.3838 0.4734 -0.0661 0.470 Uiso 1 1 calc R . .
H60B H 0.3274 0.4535 -0.1257 0.470 Uiso 1 1 calc R . .
H60C H 0.3652 0.4564 -0.1512 0.470 Uiso 1 1 calc R . .
C61 C 0.54756(18) 0.17211(14) 0.2494(3) 0.0435(12) Uani 1 1 d . . .
C62 C 0.58061(18) 0.20526(14) 0.3060(3) 0.0465(12) Uani 1 1 d . . .
C63 C 0.58131(19) 0.24655(15) 0.2958(3) 0.0573(14) Uani 1 1 d . . .
H63A H 0.5571 0.2585 0.2449 0.069 Uiso 1 1 calc R . .
C64 C 0.6188(2) 0.27013(15) 0.3630(3) 0.0621(15) Uani 1 1 d . . .
C65 C 0.6563(2) 0.25154(15) 0.4408(3) 0.0558(14) Uani 1 1 d . . .
C66 C 0.65434(18) 0.20998(15) 0.4496(3) 0.0521(13) Uani 1 1 d . . .
H66A H 0.6784 0.1975 0.5001 0.062 Uiso 1 1 calc R . .
C67 C 0.61595(17) 0.18708(14) 0.3821(3) 0.0448(12) Uani 1 1 d . . .
C68 C 0.60333(17) 0.14353(14) 0.3719(3) 0.0435(12) Uani 1 1 d . . .
C69 C 0.5716(3) 0.33850(17) 0.2599(4) 0.092(2) Uani 1 1 d . . .
H69A H 0.5758 0.3266 0.2208 0.110 Uiso 1 1 calc R . .
H69B H 0.5378 0.3298 0.2462 0.110 Uiso 1 1 calc R . .
C70 C 0.5739(3) 0.38465(19) 0.2579(5) 0.117(3) Uani 1 1 d . . .
H70A H 0.5719 0.3959 0.2998 0.141 Uiso 1 1 calc R . .
H70B H 0.6077 0.3927 0.2707 0.141 Uiso 1 1 calc R . .
C71 C 0.5306(4) 0.4020(3) 0.1778(6) 0.173(4) Uani 1 1 d . . .
H71A H 0.4964 0.3944 0.1643 0.208 Uiso 1 1 calc R . .
H71B H 0.5325 0.3915 0.1354 0.208 Uiso 1 1 calc R . .
C72 C 0.5365(6) 0.4502(4) 0.1829(9) 0.249(8) Uani 1 1 d . . .
H72A H 0.5382 0.4592 0.2295 0.299 Uiso 1 1 calc R . .
H72B H 0.5706 0.4566 0.1950 0.299 Uiso 1 1 calc R . .
C73 C 0.5047(8) 0.4700(4) 0.1273(12) 0.383(15) Uani 1 1 d . . .
H73A H 0.4704 0.4622 0.1129 0.459 Uiso 1 1 calc R . .
H73B H 0.5048 0.4622 0.0817 0.459 Uiso 1 1 calc R . .
C74 C 0.5078(6) 0.5168(4) 0.1327(9) 0.326(10) Uani 1 1 d . . .
H74A H 0.4810 0.5282 0.0799 0.489 Uiso 1 1 calc R . .
H74B H 0.5423 0.5255 0.1502 0.489 Uiso 1 1 calc R . .
H74C H 0.5022 0.5259 0.1715 0.489 Uiso 1 1 calc R . .
C75 C 0.7448(2) 0.24892(16) 0.6053(3) 0.0653(15) Uani 1 1 d . . .
H75A H 0.7233 0.2347 0.6175 0.078 Uiso 1 1 calc R . .
H75B H 0.7605 0.2288 0.5911 0.078 Uiso 1 1 calc R . .
C76 C 0.7882(2) 0.27323(16) 0.6797(3) 0.0646(15) Uani 1 1 d . . .
H76A H 0.7721 0.2935 0.6930 0.078 Uiso 1 1 calc R . .
H76B H 0.8093 0.2875 0.6669 0.078 Uiso 1 1 calc R . .
C77 C 0.8243(2) 0.24567(17) 0.7536(3) 0.0738(17) Uani 1 1 d . . .
H77A H 0.8029 0.2318 0.7662 0.089 Uiso 1 1 calc R . .
H77B H 0.8393 0.2250 0.7391 0.089 Uiso 1 1 calc R . .
C78 C 0.8689(2) 0.2676(2) 0.8290(3) 0.090(2) Uani 1 1 d . . .
H78A H 0.8543 0.2865 0.8471 0.108 Uiso 1 1 calc R . .
H78B H 0.8890 0.2832 0.8160 0.108 Uiso 1 1 calc R . .
C79 C 0.9062(3) 0.2375(3) 0.8984(4) 0.149(4) Uani 1 1 d . . .
H79A H 0.8854 0.2228 0.9113 0.178 Uiso 1 1 calc R . .
H79B H 0.9179 0.2176 0.8772 0.178 Uiso 1 1 calc R . .
C80 C 0.9490(4) 0.2519(3) 0.9678(6) 0.222(6) Uani 1 1 d . . .
H80A H 0.9687 0.2297 1.0048 0.333 Uiso 1 1 calc R . .
H80B H 0.9384 0.2704 0.9919 0.333 Uiso 1 1 calc R . .
H80C H 0.9708 0.2660 0.9570 0.333 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N4 Lu N4 81.97(17) . 2_655 ?
N4 Lu N3 70.91(12) . . ?
N4 Lu N3 79.30(12) 2_655 . ?
N4 Lu N3 79.30(12) . 2_655 ?
N4 Lu N3 70.91(12) 2_655 2_655 ?
N3 Lu N3 140.30(18) . 2_655 ?
N4 Lu N1 145.74(12) . 2_655 ?
N4 Lu N1 71.81(12) 2_655 2_655 ?
N3 Lu N1 82.63(12) . 2_655 ?
N3 Lu N1 111.07(12) 2_655 2_655 ?
N4 Lu N1 71.81(12) . . ?
N4 Lu N1 145.74(12) 2_655 . ?
N3 Lu N1 111.07(12) . . ?
N3 Lu N1 82.63(12) 2_655 . ?
N1 Lu N1 140.16(18) 2_655 . ?
N4 Lu N2 110.68(13) . . ?
N4 Lu N2 141.48(12) 2_655 . ?
N3 Lu N2 71.68(12) . . ?
N3 Lu N2 145.60(12) 2_655 . ?
N1 Lu N2 79.71(12) 2_655 . ?
N1 Lu N2 70.50(12) . . ?
N4 Lu N2 141.48(12) . 2_655 ?
N4 Lu N2 110.68(13) 2_655 2_655 ?
N3 Lu N2 145.60(12) . 2_655 ?
N3 Lu N2 71.68(12) 2_655 2_655 ?
N1 Lu N2 70.50(12) 2_655 2_655 ?
N1 Lu N2 79.71(12) . 2_655 ?
N2 Lu N2 82.45(18) . 2_655 ?
C4 S1 C9 104.6(3) . . ?
C5 S2 C15 102.8(2) . . ?
C24 S3 C29 105.7(2) . . ?
C25 S4 C35 103.1(2) . . ?
C44 S5 C49 105.0(3) . . ?
C45 S6 C55 103.1(2) . . ?
C64 S7 C69 106.5(3) . . ?
C65 S8 C75 103.8(2) . . ?
C8 N1 C1 107.2(4) . . ?
C8 N1 Lu 122.1(3) . . ?
C1 N1 Lu 123.4(3) . . ?
C21 N2 C28 108.1(4) . . ?
C21 N2 Lu 122.7(3) . . ?
C28 N2 Lu 122.1(3) . . ?
C48 N3 C41 107.4(4) . . ?
C48 N3 Lu 121.2(3) . . ?
C41 N3 Lu 121.6(3) . . ?
C68 N4 C61 107.5(4) . . ?
C68 N4 Lu 124.4(3) . . ?
C61 N4 Lu 123.3(3) . . ?
C21 N5 C8 122.6(4) . . ?
C28 N6 C41 122.9(4) . . ?
C61 N7 C48 122.3(4) . . ?
C1 N8 C68 123.2(4) . . ?
N8 C1 N1 127.0(4) . . ?
N8 C1 C2 123.2(4) . . ?
N1 C1 C2 109.7(4) . . ?
C7 C2 C3 121.1(4) . . ?
C7 C2 C1 106.1(4) . . ?
C3 C2 C1 132.7(5) . . ?
C4 C3 C2 118.0(5) . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 S1 122.5(4) . . ?
C5 C4 S1 116.3(4) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 S2 122.5(4) . . ?
C4 C5 S2 117.5(4) . . ?
C7 C6 C5 119.0(5) . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 C8 132.2(4) . . ?
C2 C7 C8 107.0(4) . . ?
N5 C8 N1 127.6(4) . . ?
N5 C8 C7 122.6(4) . . ?
N1 C8 C7 109.7(4) . . ?
C10 C9 S1 108.1(4) . . ?
C11 C10 C9 113.4(6) . . ?
C10 C11 C12 114.7(8) . . ?
C13 C12 C11 129.3(18) . . ?
C12 C13 C14 125.2(18) . . ?
C16 C15 S2 110.0(4) . . ?
C15 C16 C17 109.5(5) . . ?
C18 C17 C16 113.8(5) . . ?
C17 C18 C19 112.4(6) . . ?
C20 C19 C18 114.0(6) . . ?
N5 C21 N2 127.3(4) . . ?
N5 C21 C22 123.2(4) . . ?
N2 C21 C22 109.4(4) . . ?
C23 C22 C27 120.9(4) . . ?
C23 C22 C21 132.6(4) . . ?
C27 C22 C21 106.3(4) . . ?
C22 C23 C24 118.6(4) . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 S3 123.8(4) . . ?
C25 C24 S3 115.8(4) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 S4 122.5(4) . . ?
C24 C25 S4 117.5(3) . . ?
C25 C26 C27 118.3(4) . . ?
C22 C27 C26 121.9(4) . . ?
C22 C27 C28 107.3(4) . . ?
C26 C27 C28 130.7(4) . . ?
N6 C28 N2 129.1(4) . . ?
N6 C28 C27 122.1(4) . . ?
N2 C28 C27 108.7(4) . . ?
C30 C29 S3 107.3(4) . . ?
C31 C30 C29 112.4(6) . . ?
C30 C31 C32 115.9(8) . . ?
C33 C32 C31 125(2) . . ?
C32 C33 C34 129.5(19) . . ?
C36 C35 S4 110.3(4) . . ?
C35 C36 C37 111.6(5) . . ?
C38 C37 C36 112.9(5) . . ?
C39 C38 C37 112.1(5) . . ?
C40 C39 C38 113.4(6) . . ?
N6 C41 N3 127.3(4) . . ?
N6 C41 C42 123.3(4) . . ?
N3 C41 C42 109.3(4) . . ?
C47 C42 C43 121.5(4) . . ?
C47 C42 C41 106.8(4) . . ?
C43 C42 C41 131.5(4) . . ?
C42 C43 C44 118.2(5) . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 S5 122.6(4) . . ?
C45 C44 S5 117.5(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 S6 121.8(4) . . ?
C44 C45 S6 117.0(4) . . ?
C47 C46 C45 117.9(5) . . ?
C42 C47 C46 121.4(4) . . ?
C42 C47 C48 106.2(4) . . ?
C46 C47 C48 132.2(5) . . ?
N7 C48 N3 127.5(4) . . ?
N7 C48 C47 122.5(4) . . ?
N3 C48 C47 110.0(4) . . ?
C50 C49 S5 107.1(5) . . ?
C51 C50 C49 123.0(8) . . ?
C50 C51 C52 122.6(10) . . ?
C53 C52 C51 120.5(10) . . ?
C52 C53 C54 116.8(12) . . ?
C56 C55 S6 112.1(4) . . ?
C55 C56 C57 111.0(6) . . ?
C58 C57 C56 111.4(7) . . ?
C57 C58 C59 108.8(9) . . ?
C60 C59 C58 112.8(13) . . ?
N7 C61 N4 127.2(4) . . ?
N7 C61 C62 123.1(4) . . ?
N4 C61 C62 109.7(4) . . ?
C63 C62 C67 121.2(4) . . ?
C63 C62 C61 132.8(4) . . ?
C67 C62 C61 106.0(4) . . ?
C62 C63 C64 118.7(5) . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 S7 124.0(4) . . ?
C65 C64 S7 115.6(4) . . ?
C66 C65 C64 119.7(4) . . ?
C66 C65 S8 122.9(4) . . ?
C64 C65 S8 117.3(4) . . ?
C65 C66 C67 118.9(4) . . ?
C66 C67 C62 121.0(4) . . ?
C66 C67 C68 132.0(4) . . ?
C62 C67 C68 107.1(4) . . ?
N8 C68 N4 128.5(4) . . ?
N8 C68 C67 122.0(4) . . ?
N4 C68 C67 109.6(4) . . ?
C70 C69 S7 106.9(5) . . ?
C71 C70 C69 112.8(7) . . ?
C70 C71 C72 108.5(9) . . ?
C73 C72 C71 119.6(17) . . ?
C72 C73 C74 120.4(19) . . ?
C76 C75 S8 108.8(4) . . ?
C75 C76 C77 111.5(4) . . ?
C78 C77 C76 114.4(5) . . ?
C77 C78 C79 111.3(6) . . ?
C80 C79 C78 118.7(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu N4 2.377(4) . ?
Lu N4 2.377(4) 2_655 ?
Lu N3 2.379(4) . ?
Lu N3 2.379(4) 2_655 ?
Lu N1 2.383(3) 2_655 ?
Lu N1 2.383(3) . ?
Lu N2 2.394(4) . ?
Lu N2 2.394(4) 2_655 ?
S1 C4 1.764(5) . ?
S1 C9 1.790(6) . ?
S2 C5 1.768(5) . ?
S2 C15 1.792(6) . ?
S3 C24 1.760(5) . ?
S3 C29 1.790(5) . ?
S4 C25 1.764(5) . ?
S4 C35 1.805(5) . ?
S5 C44 1.752(5) . ?
S5 C49 1.795(6) . ?
S6 C45 1.774(5) . ?
S6 C55 1.809(6) . ?
S7 C64 1.748(5) . ?
S7 C69 1.760(6) . ?
S8 C65 1.756(5) . ?
S8 C75 1.795(5) . ?
N1 C8 1.377(5) . ?
N1 C1 1.379(5) . ?
N2 C21 1.369(5) . ?
N2 C28 1.377(5) . ?
N3 C48 1.362(5) . ?
N3 C41 1.385(5) . ?
N4 C68 1.374(5) . ?
N4 C61 1.383(5) . ?
N5 C21 1.330(5) . ?
N5 C8 1.333(5) . ?
N6 C28 1.321(5) . ?
N6 C41 1.329(5) . ?
N7 C61 1.338(5) . ?
N7 C48 1.341(5) . ?
N8 C1 1.330(5) . ?
N8 C68 1.330(5) . ?
C1 C2 1.455(6) . ?
C2 C7 1.391(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.367(6) . ?
C4 C5 1.422(7) . ?
C5 C6 1.382(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.445(6) . ?
C9 C10 1.523(7) . ?
C10 C11 1.499(9) . ?
C11 C12 1.562(12) . ?
C12 C13 1.131(14) . ?
C13 C14 1.525(14) . ?
C15 C16 1.517(7) . ?
C16 C17 1.536(8) . ?
C17 C18 1.516(7) . ?
C18 C19 1.526(9) . ?
C19 C20 1.475(9) . ?
C21 C22 1.457(6) . ?
C22 C23 1.380(6) . ?
C22 C27 1.381(6) . ?
C23 C24 1.385(6) . ?
C24 C25 1.431(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.452(6) . ?
C29 C30 1.504(7) . ?
C30 C31 1.492(8) . ?
C31 C32 1.547(14) . ?
C32 C33 1.103(12) . ?
C33 C34 1.533(15) . ?
C35 C36 1.508(6) . ?
C36 C37 1.526(7) . ?
C37 C38 1.514(7) . ?
C38 C39 1.506(8) . ?
C39 C40 1.503(8) . ?
C41 C42 1.459(6) . ?
C42 C47 1.383(6) . ?
C42 C43 1.388(6) . ?
C43 C44 1.391(6) . ?
C44 C45 1.418(7) . ?
C45 C46 1.384(6) . ?
C46 C47 1.383(6) . ?
C47 C48 1.467(6) . ?
C49 C50 1.530(8) . ?
C50 C51 1.254(10) . ?
C51 C52 1.514(10) . ?
C52 C53 1.265(11) . ?
C53 C54 1.522(12) . ?
C55 C56 1.504(7) . ?
C56 C57 1.544(9) . ?
C57 C58 1.473(9) . ?
C58 C59 1.505(12) . ?
C59 C60 1.332(12) . ?
C61 C62 1.467(6) . ?
C62 C63 1.370(6) . ?
C62 C67 1.389(6) . ?
C63 C64 1.388(6) . ?
C64 C65 1.425(6) . ?
C65 C66 1.380(6) . ?
C66 C67 1.387(6) . ?
C67 C68 1.462(6) . ?
C69 C70 1.515(8) . ?
C70 C71 1.476(10) . ?
C71 C72 1.586(14) . ?
C72 C73 1.160(17) . ?
C73 C74 1.535(16) . ?
C75 C76 1.522(6) . ?
C76 C77 1.523(7) . ?
C77 C78 1.504(7) . ?
C78 C79 1.536(9) . ?
C79 C80 1.323(10) . ?
