#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/75/4117560.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_4117560
loop_
_publ_author_name
'Mehmet Menaf Ayhan'
'Anu Singh'
'Catherine Hirel'
'Ayşe Gül Gürek'
'Vefa Ahsen'
'Erwann Jeanneau'
'Isabelle Ledoux-Rak'
'Joseph Zyss'
'Chantal Andraud'
'Yann Bretonnière'
_publ_section_title
;
 ABAB Homoleptic Bis(phthalocyaninato)lutetium(III) Complex: Toward the
 Real Octupolar Cube and Giant Quadratic Hyperpolarizability
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3655
_journal_page_last               3658
_journal_paper_doi               10.1021/ja211064a
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C112 H112 Lu N16 S8, 2(C Cl3)'
_chemical_formula_sum            'C114 H112 Cl6 Lu N16 S8'
_chemical_formula_weight         2350.46
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-04-08
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.206(5)
_cell_length_b                   29.202(2)
_cell_length_c                   31.760(2)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.6048
_cell_measurement_theta_min      3.3909
_cell_volume                     21523(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            29126
_diffrn_reflns_theta_full        26.702
_diffrn_reflns_theta_max         29.668
_diffrn_reflns_theta_min         3.398
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             9672
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.153
_refine_diff_density_max         2.08
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9565
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.0017993
_refine_ls_shift/su_mean         0.0000572
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.161E+04 0.266E+04 0.158E+04 606. 120. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1704
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1704
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              43
_reflns_limit_l_min              0
_reflns_number_gt                5785
_reflns_number_total             6787
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0716
_oxford_refine_ls_scale          0.2400(2)
_oxford_reflns_number_all        6787
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'lupc2oxy in F d d d'
_cod_data_source_file            ja211064a_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'F d d d '
_cod_original_formula_sum        'C114 H112 Cl6 Lu1 N16 S8'
_cod_database_code               4117560
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
U(IJ)'S  0.0, 0.010000 = C(33) TO C(34) 
U(IJ)'S  0.0, 0.010000 = C(34) TO C(35) 
U(IJ)'S  0.0, 0.010000 = C(35) TO C(37) 
U(IJ)'S  0.0, 0.010000 = C(37) TO C(40) 
U(IJ)'S  0.0, 0.010000 = C(40) TO C(41) 
U(IJ)'S  0.0, 0.010000 = C(34) TO C(36) 
U(IJ)'S  0.0, 0.010000 = C(36) TO C(38) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(39) 
U(IJ)'S  0.0, 0.010000 = C(39) TO C(42) 
DISTANCE 1.550000 , 0.010000 = C(34) TO C(35) 
DISTANCE 1.550000 , 0.010000 = C(34) TO C(36) 
DISTANCE 1.550000 , 0.010000 = C(34) TO C(36) 
DISTANCE 1.550000 , 0.010000 = C(35) TO C(37) 
DISTANCE 1.550000 , 0.010000 = C(37) TO C(40) 
DISTANCE 1.550000 , 0.010000 = C(40) TO C(41) 
DISTANCE 1.550000 , 0.010000 = C(36) TO C(38) 
DISTANCE 1.550000 , 0.010000 = C(38) TO C(39) 
DISTANCE 1.550000 , 0.010000 = C(39) TO C(42) 
U(IJ)'S  0.0, 0.010000 = C(22) TO C(23) 
U(IJ)'S  0.0, 0.010000 = C(23) TO C(26) 
U(IJ)'S  0.0, 0.010000 = C(26) TO C(25) 
U(IJ)'S  0.0, 0.010000 = C(25) TO C(28) 
U(IJ)'S  0.0, 0.010000 = C(23) TO C(24) 
U(IJ)'S  0.0, 0.010000 = C(24) TO C(27) 
U(IJ)'S  0.0, 0.010000 = C(27) TO C(29) 
DISTANCE 1.550000 , 0.010000 = C(23) TO C(24) 
DISTANCE 1.550000 , 0.010000 = C(24) TO C(27) 
DISTANCE 1.550000 , 0.010000 = C(27) TO C(29) 
DISTANCE 1.550000 , 0.010000 = C(23) TO C(26) 
DISTANCE 1.550000 , 0.010000 = C(26) TO C(25) 
DISTANCE 1.550000 , 0.010000 = C(25) TO C(28) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y+1/4,z+1/4
x,-y+1/4,-z+1/4
-x,y+3/4,z+3/4
x,-y+3/4,-z+3/4
-x+1/2,y+1/4,z+3/4
x+1/2,-y+1/4,-z+3/4
-x+1/2,y+3/4,z+1/4
x+1/2,-y+3/4,-z+1/4
x+1/4,-y,z+1/4
-x+1/4,y,-z+1/4
x+1/4,-y+1/2,z+3/4
-x+1/4,y+1/2,-z+3/4
x+3/4,-y,z+3/4
-x+3/4,y,-z+3/4
x+3/4,-y+1/2,z+1/4
-x+3/4,y+1/2,-z+1/4
-x+1/4,-y+3/4,z+1/2
x+1/4,y+3/4,-z+1/2
-x+1/4,-y+5/4,z+1
x+1/4,y+5/4,-z+1
-x+3/4,-y+3/4,z+1
x+3/4,y+3/4,-z+1
-x+3/4,-y+5/4,z+1/2
x+3/4,y+5/4,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.8750 0.3750 0.3750 0.0215 1.0000 Uani S T . .
N2 N 0.79733(15) 0.32927(12) 0.35128(10) 0.0253 1.0000 Uani . . . .
C3 C 0.74716(18) 0.32339(14) 0.37397(13) 0.0253 1.0000 Uani . . . .
N4 N 0.74175(16) 0.32099(13) 0.41516(11) 0.0284 1.0000 Uani . . . .
C5 C 0.78653(18) 0.32261(14) 0.44123(13) 0.0255 1.0000 Uani . . . .
N6 N 0.84322(15) 0.32978(12) 0.43186(11) 0.0256 1.0000 Uani . . . .
C7 C 0.87415(18) 0.32514(13) 0.46829(13) 0.0245 1.0000 Uani . . . .
N8 N 0.93133(16) 0.32488(12) 0.47294(11) 0.0257 1.0000 Uani . . . .
C9 C 0.96690(18) 0.32556(13) 0.44047(13) 0.0251 1.0000 Uani . . . .
C10 C 1.02978(19) 0.32154(15) 0.44475(13) 0.0285 1.0000 Uani . . . .
C11 C 1.05232(19) 0.31986(16) 0.40403(14) 0.0304 1.0000 Uani . . . .
C12 C 1.1109(2) 0.3178(2) 0.39673(17) 0.0407 1.0000 Uani . . . .
C13 C 1.1473(2) 0.3180(2) 0.43115(19) 0.0491 1.0000 Uani . . . .
C14 C 1.1252(2) 0.3200(2) 0.47187(18) 0.0452 1.0000 Uani . . . .
C15 C 1.0662(2) 0.32129(18) 0.47940(16) 0.0375 1.0000 Uani . . . .
C16 C 0.83462(19) 0.31785(15) 0.50338(14) 0.0281 1.0000 Uani . . . .
C17 C 0.7794(2) 0.31552(15) 0.48623(13) 0.0285 1.0000 Uani . . . .
C18 C 0.7306(2) 0.30832(16) 0.51065(14) 0.0317 1.0000 Uani . . . .
C19 C 0.7382(2) 0.30455(17) 0.55394(14) 0.0343 1.0000 Uani . . . .
S20 S 0.68081(6) 0.29482(6) 0.58915(4) 0.0467 1.0000 Uani . . . .
C21 C 0.6195(2) 0.28267(18) 0.55604(17) 0.0396 1.0000 Uani . . . .
C22 C 0.5856(3) 0.3243(2) 0.5425(2) 0.0519 1.0000 Uani . U . .
C23 C 0.5347(4) 0.3116(3) 0.5142(2) 0.0723 1.0000 Uani D U . .
C24 C 0.5457(8) 0.2905(10) 0.4705(5) 0.0886 0.5000 Uani D U 2 2
C25 C 0.5160(9) 0.2901(8) 0.4366(7) 0.0965 0.5000 Uani D U 2 1
C26 C 0.5622(7) 0.2986(10) 0.4709(4) 0.0813 0.5000 Uani D U 2 1
C27 C 0.4867(9) 0.2794(8) 0.4495(7) 0.0984 0.5000 Uani D U 2 2
C28 C 0.4977(11) 0.2500(8) 0.4092(8) 0.1176 0.5000 Uani D U 2 1
C29 C 0.4910(10) 0.3234(8) 0.4223(7) 0.1101 0.5000 Uani D U 2 2
C30 C 0.7942(2) 0.30831(18) 0.57157(14) 0.0365 1.0000 Uani . . . .
C31 C 0.8431(2) 0.31417(16) 0.54637(14) 0.0319 1.0000 Uani . . . .
S32 S 0.79727(7) 0.30611(6) 0.62660(4) 0.0472 1.0000 Uani . . . .
C33 C 0.8737(2) 0.3075(2) 0.63858(16) 0.0441 1.0000 Uani . U . .
C34 C 0.8773(2) 0.3067(3) 0.68660(18) 0.0531 1.0000 Uani D U . .
C35 C 0.9407(5) 0.3042(11) 0.7022(5) 0.0638 0.5000 Uani D U 1 2
C36 C 0.9417(4) 0.3116(11) 0.6985(5) 0.0605 0.5000 Uani D U 1 1
C37 C 0.9453(8) 0.2992(7) 0.7504(5) 0.0725 0.5000 Uani D U 1 2
C38 C 0.9515(7) 0.3213(6) 0.7457(4) 0.0606 0.5000 Uani D U 1 1
C39 C 0.9204(7) 0.2884(5) 0.7761(3) 0.0641 0.5000 Uani D U 1 1
C40 C 0.9118(8) 0.3369(7) 0.7746(4) 0.0831 0.5000 Uani D U 1 2
C41 C 0.9260(11) 0.3288(9) 0.8215(5) 0.0862 0.5000 Uani D U 1 2
C42 C 0.9242(9) 0.3045(7) 0.8220(4) 0.0653 0.5000 Uani D U 1 1
Cl43 Cl 0.85092(13) 0.69118(9) 0.41642(7) 0.0906 1.0000 Uani . . . .
C44 C 0.8486(8) 0.6634(5) 0.3685(4) 0.0636 0.5000 Uani . . . .
Cl45 Cl 0.7789(2) 0.66554(16) 0.34787(14) 0.0802 0.5000 Uani . . . .
H121 H 1.1247 0.3165 0.3692 0.0492 1.0000 Uiso R . . .
H131 H 1.1875 0.3166 0.4270 0.0588 1.0000 Uiso R . . .
H141 H 1.1510 0.3205 0.4947 0.0540 1.0000 Uiso R . . .
H151 H 1.0519 0.3220 0.5069 0.0448 1.0000 Uiso R . . .
H181 H 0.6945 0.3061 0.4988 0.0381 1.0000 Uiso R . . .
H211 H 0.5939 0.2619 0.5712 0.0479 1.0000 Uiso R . . .
H212 H 0.6338 0.2669 0.5311 0.0475 1.0000 Uiso R . . .
H221 H 0.5702 0.3399 0.5671 0.0620 1.0000 Uiso R . . .
H222 H 0.6115 0.3454 0.5279 0.0619 1.0000 Uiso R . . .
H241 H 0.5670 0.3121 0.4534 0.1059 0.5000 Uiso R . 2 2
H242 H 0.5678 0.2624 0.4734 0.1061 0.5000 Uiso R . 2 2
H251 H 0.4803 0.2976 0.4512 0.1160 0.5000 Uiso R . 2 1
H252 H 0.5244 0.3133 0.4157 0.1162 0.5000 Uiso R . 2 1
H261 H 0.5861 0.3239 0.4618 0.0979 0.5000 Uiso R . 2 1
H262 H 0.5859 0.2714 0.4741 0.0980 0.5000 Uiso R . 2 1
H271 H 0.4545 0.2798 0.4688 0.1160 0.5000 Uiso R . 2 2
H272 H 0.4861 0.2511 0.4341 0.1157 0.5000 Uiso R . 2 2
H281 H 0.4647 0.2587 0.3925 0.1770 0.5000 Uiso R . 2 1
H282 H 0.4879 0.2248 0.4273 0.1771 0.5000 Uiso R . 2 1
H283 H 0.5293 0.2418 0.3910 0.1771 0.5000 Uiso R . 2 1
H291 H 0.4530 0.3355 0.4169 0.1631 0.5000 Uiso R . 2 2
H292 H 0.5138 0.3460 0.4369 0.1630 0.5000 Uiso R . 2 2
H293 H 0.5092 0.3154 0.3959 0.1630 0.5000 Uiso R . 2 2
H311 H 0.8800 0.3155 0.5579 0.0378 1.0000 Uiso R . . .
H331 H 0.8913 0.3356 0.6279 0.0530 1.0000 Uiso R . . .
H332 H 0.8929 0.2809 0.6261 0.0529 1.0000 Uiso R . . .
H351 H 0.9603 0.3322 0.6937 0.0770 0.5000 Uiso R . 1 2
H352 H 0.9595 0.2780 0.6891 0.0769 0.5000 Uiso R . 1 2
H361 H 0.9582 0.3366 0.6821 0.0729 0.5000 Uiso R . 1 1
H362 H 0.9615 0.2832 0.6914 0.0729 0.5000 Uiso R . 1 1
H371 H 0.9857 0.3007 0.7584 0.0870 0.5000 Uiso R . 1 2
H372 H 0.9297 0.2696 0.7584 0.0871 0.5000 Uiso R . 1 2
H381 H 0.9925 0.3194 0.7512 0.0731 0.5000 Uiso R . 1 1
H382 H 0.9382 0.3520 0.7516 0.0731 0.5000 Uiso R . 1 1
H391 H 0.9380 0.2583 0.7741 0.0770 0.5000 Uiso R . 1 1
H392 H 0.8802 0.2865 0.7683 0.0769 0.5000 Uiso R . 1 1
H401 H 0.9245 0.3672 0.7660 0.1001 0.5000 Uiso R . 1 2
H402 H 0.8705 0.3340 0.7700 0.1000 0.5000 Uiso R . 1 2
H411 H 0.8961 0.3421 0.8386 0.1290 0.5000 Uiso R . 1 2
H412 H 0.9623 0.3429 0.8281 0.1290 0.5000 Uiso R . 1 2
H413 H 0.9282 0.2964 0.8267 0.1291 0.5000 Uiso R . 1 2
H421 H 0.9060 0.2822 0.8398 0.0970 0.5000 Uiso R . 1 1
H422 H 0.9641 0.3078 0.8297 0.0970 0.5000 Uiso R . 1 1
H423 H 0.9047 0.3335 0.8248 0.0971 0.5000 Uiso R . 1 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Lu -0.4720 5.8584 28.9476 1.9018 15.2208 9.9852 15.1000 0.2610 3.7160 84.3298
7.9763 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 12_555 Lu1 N2 22_655 142.88(16) yes
N2 12_555 Lu1 N2 29_654 111.29(17) yes
N2 22_655 Lu1 N2 29_654 80.77(17) yes
N2 12_555 Lu1 N6 12_555 71.89(12) yes
N2 22_655 Lu1 N6 12_555 143.02(12) yes
N2 29_654 Lu1 N6 12_555 71.22(12) yes
N2 12_555 Lu1 N6 22_655 143.02(12) yes
N2 22_655 Lu1 N6 22_655 71.89(12) yes
N2 29_654 Lu1 N6 22_655 80.43(12) yes
N6 12_555 Lu1 N6 22_655 79.89(17) yes
N2 12_555 Lu1 N6 29_654 71.22(12) yes
N2 22_655 Lu1 N6 29_654 80.43(12) yes
N2 29_654 Lu1 N6 29_654 71.89(12) yes
N6 12_555 Lu1 N6 29_654 111.81(17) yes
N6 22_655 Lu1 N6 29_654 143.51(17) yes
N2 12_555 Lu1 N2 . 80.77(17) yes
N2 22_655 Lu1 N2 . 111.29(17) yes
N2 29_654 Lu1 N2 . 142.88(16) yes
N6 12_555 Lu1 N2 . 80.43(12) yes
N6 22_655 Lu1 N2 . 71.22(12) yes
N2 12_555 Lu1 N6 . 80.43(12) yes
N2 22_655 Lu1 N6 . 71.22(12) yes
N2 29_654 Lu1 N6 . 143.02(12) yes
N6 12_555 Lu1 N6 . 143.51(17) yes
N6 22_655 Lu1 N6 . 111.81(17) yes
N6 29_654 Lu1 N2 . 143.02(12) yes
N6 29_654 Lu1 N6 . 79.89(17) yes
N2 . Lu1 N6 . 71.89(12) yes
C9 22_655 N2 Lu1 . 122.4(3) yes
C9 22_655 N2 C3 . 107.0(3) yes
Lu1 . N2 C3 . 123.1(3) yes
C11 22_655 C3 N2 . 110.8(4) yes
C11 22_655 C3 N4 . 121.9(4) yes
N2 . C3 N4 . 127.3(4) yes
C3 . N4 C5 . 122.9(4) yes
N4 . C5 N6 . 128.6(4) yes
N4 . C5 C17 . 121.2(4) yes
N6 . C5 C17 . 110.3(4) yes
C5 . N6 Lu1 . 123.7(3) yes
C5 . N6 C7 . 107.8(3) yes
Lu1 . N6 C7 . 122.7(3) yes
N6 . C7 N8 . 128.0(4) yes
N6 . C7 C16 . 109.3(4) yes
N8 . C7 C16 . 122.7(4) yes
C7 . N8 C9 . 122.3(4) yes
N2 22_655 C9 N8 . 127.3(4) yes
N2 22_655 C9 C10 . 109.6(4) yes
N8 . C9 C10 . 123.1(4) yes
C9 . C10 C11 . 106.8(4) yes
C9 . C10 C15 . 132.7(4) yes
C11 . C10 C15 . 120.4(4) yes
C3 22_655 C11 C10 . 105.5(4) yes
C3 22_655 C11 C12 . 132.6(4) yes
C10 . C11 C12 . 121.7(4) yes
C11 . C12 C13 . 118.0(5) yes
C11 . C12 H121 . 119.8 no
C13 . C12 H121 . 122.3 no
C12 . C13 C14 . 120.7(5) yes
C12 . C13 H131 . 119.5 no
C14 . C13 H131 . 119.8 no
C13 . C14 C15 . 121.6(5) yes
C13 . C14 H141 . 118.8 no
C15 . C14 H141 . 119.6 no
C14 . C15 C10 . 117.6(5) yes
C14 . C15 H151 . 120.7 no
C10 . C15 H151 . 121.7 no
C7 . C16 C17 . 106.7(4) yes
C7 . C16 C31 . 132.5(4) yes
C17 . C16 C31 . 120.8(4) yes
C5 . C17 C16 . 105.8(4) yes
C5 . C17 C18 . 131.6(4) yes
C16 . C17 C18 . 122.6(4) yes
C17 . C18 C19 . 117.5(4) yes
C17 . C18 H181 . 121.7 no
C19 . C18 H181 . 120.8 no
C18 . C19 S20 . 123.0(4) yes
C18 . C19 C30 . 120.0(4) yes
S20 . C19 C30 . 117.0(3) yes
C19 . S20 C21 . 104.9(2) yes
S20 . C21 C22 . 114.7(4) yes
S20 . C21 H211 . 108.3 no
C22 . C21 H211 . 108.8 no
S20 . C21 H212 . 107.4 no
C22 . C21 H212 . 109.1 no
H211 . C21 H212 . 108.3 no
C21 . C22 C23 . 111.9(6) yes
C21 . C22 H221 . 109.9 no
C23 . C22 H221 . 107.6 no
C21 . C22 H222 . 108.8 no
C23 . C22 H222 . 110.3 no
H221 . C22 H222 . 108.2 no
C22 . C23 C26 . 105.1(7) yes
C22 . C23 C24 . 120.0(9) yes
C23 . C24 C27 . 108.9(14) yes
C23 . C24 H241 . 109.2 no
C27 . C24 H241 . 110.2 no
C23 . C24 H242 . 109.8 no
C27 . C24 H242 . 109.2 no
H241 . C24 H242 . 109.5 no
C26 . C25 C28 . 136.0(20) yes
C26 . C25 H251 . 102.7 no
C28 . C25 H251 . 102.0 no
C26 . C25 H252 . 103.4 no
C28 . C25 H252 . 101.5 no
H251 . C25 H252 . 110.1 no
C25 . C26 C23 . 111.9(13) yes
C25 . C26 H261 . 107.9 no
C23 . C26 H261 . 108.3 no
C25 . C26 H262 . 109.4 no
C23 . C26 H262 . 109.9 no
H261 . C26 H262 . 109.4 no
C24 . C27 C29 . 90.6(18) yes
C24 . C27 H271 . 113.9 no
C29 . C27 H271 . 113.1 no
C24 . C27 H272 . 114.3 no
C29 . C27 H272 . 115.4 no
H271 . C27 H272 . 108.7 no
C25 . C28 H281 . 109.5 no
C25 . C28 H282 . 108.1 no
H281 . C28 H282 . 110.2 no
C25 . C28 H283 . 108.7 no
H281 . C28 H283 . 109.9 no
H282 . C28 H283 . 110.4 no
C27 . C29 H291 . 110.2 no
C27 . C29 H292 . 109.6 no
H291 . C29 H292 . 109.6 no
C27 . C29 H293 . 108.1 no
H291 . C29 H293 . 109.4 no
H292 . C29 H293 . 109.9 no
C19 . C30 C31 . 121.8(4) yes
C19 . C30 S32 . 115.4(4) yes
C31 . C30 S32 . 122.8(4) yes
C30 . C31 C16 . 117.3(4) yes
C30 . C31 H311 . 121.7 no
C16 . C31 H311 . 121.0 no
C30 . S32 C33 . 104.4(3) yes
S32 . C33 C34 . 105.2(4) yes
S32 . C33 H331 . 110.7 no
C34 . C33 H331 . 109.6 no
S32 . C33 H332 . 110.2 no
C34 . C33 H332 . 111.6 no
H331 . C33 H332 . 109.5 no
C33 . C34 C36 . 107.2(8) yes
C33 . C34 C35 . 111.8(8) yes
C34 . C35 C37 . 112.8(12) yes
C34 . C35 H351 . 108.2 no
C37 . C35 H351 . 108.8 no
C34 . C35 H352 . 109.0 no
C37 . C35 H352 . 108.7 no
H351 . C35 H352 . 109.4 no
C34 . C36 C38 . 113.3(12) yes
C34 . C36 H361 . 108.4 no
C38 . C36 H361 . 108.9 no
C34 . C36 H362 . 108.7 no
C38 . C36 H362 . 108.3 no
H361 . C36 H362 . 109.3 no
C35 . C37 C40 . 113.0(16) yes
C35 . C37 H371 . 108.8 no
C40 . C37 H371 . 108.8 no
C35 . C37 H372 . 108.4 no
C40 . C37 H372 . 108.6 no
H371 . C37 H372 . 109.2 no
C36 . C38 C39 . 115.2(15) yes
C36 . C38 H381 . 108.1 no
C39 . C38 H381 . 108.1 no
C36 . C38 H382 . 108.3 no
C39 . C38 H382 . 107.8 no
H381 . C38 H382 . 109.2 no
C38 . C39 C42 . 112.2(12) yes
C38 . C39 H391 . 109.0 no
C42 . C39 H391 . 108.3 no
C38 . C39 H392 . 109.1 no
C42 . C39 H392 . 108.4 no
H391 . C39 H392 . 109.7 no
C37 . C40 C41 . 105.2(15) yes
C37 . C40 H401 . 110.8 no
C41 . C40 H401 . 110.2 no
C37 . C40 H402 . 111.0 no
C41 . C40 H402 . 110.0 no
H401 . C40 H402 . 109.6 no
C40 . C41 H411 . 109.2 no
C40 . C41 H412 . 109.4 no
H411 . C41 H412 . 109.7 no
C40 . C41 H413 . 109.0 no
H411 . C41 H413 . 109.8 no
H412 . C41 H413 . 109.8 no
C39 . C42 H421 . 108.9 no
C39 . C42 H422 . 109.1 no
H421 . C42 H422 . 109.9 no
C39 . C42 H423 . 109.3 no
H421 . C42 H423 . 109.7 no
H422 . C42 H423 . 109.9 no
Cl43 22_655 C44 Cl43 . 108.1(8) yes
Cl43 22_655 C44 C44 22_655 65.2(12) yes
Cl43 . C44 C44 22_655 71.9(10) yes
Cl43 22_655 C44 Cl45 . 110.7(8) yes
Cl43 . C44 Cl45 . 110.0(9) yes
C44 22_655 C44 Cl45 . 176.0(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 N2 12_555 2.366(4) yes
Lu1 N2 22_655 2.366(4) yes
Lu1 N2 29_654 2.366(4) yes
Lu1 N6 12_555 2.356(4) yes
Lu1 N6 22_655 2.356(4) yes
Lu1 N6 29_654 2.356(4) yes
Lu1 N2 . 2.366(4) yes
Lu1 N6 . 2.356(4) yes
N2 C9 22_655 1.371(5) yes
N2 C3 . 1.380(5) yes
C3 C11 22_655 1.456(6) yes
C3 N4 . 1.316(5) yes
N4 C5 . 1.329(6) yes
C5 N6 . 1.365(5) yes
C5 C17 . 1.454(6) yes
N6 C7 . 1.368(5) yes
C7 N8 . 1.335(5) yes
C7 C16 . 1.459(6) yes
N8 C9 . 1.321(5) yes
C9 C10 . 1.470(6) yes
C10 C11 . 1.396(6) yes
C10 C15 . 1.388(6) yes
C11 C12 . 1.381(7) yes
C12 C13 . 1.381(7) yes
C12 H121 . 0.931 no
C13 C14 . 1.393(8) yes
C13 H131 . 0.943 no
C14 C15 . 1.390(7) yes
C14 H141 . 0.939 no
C15 H151 . 0.936 no
C16 C17 . 1.395(6) yes
C16 C31 . 1.384(6) yes
C17 C18 . 1.387(6) yes
C18 C19 . 1.391(6) yes
C18 H181 . 0.922 no
C19 S20 . 1.763(5) yes
C19 C30 . 1.418(7) yes
S20 C21 . 1.804(6) yes
C21 C22 . 1.510(8) yes
C21 H211 . 0.975 no
C21 H212 . 0.974 no
C22 C23 . 1.532(10) yes
C22 H221 . 0.972 no
C22 H222 . 0.978 no
C23 C26 . 1.561(9) yes
C23 C24 . 1.538(9) yes
C24 C27 . 1.555(9) yes
C24 H241 . 0.969 no
C24 H242 . 0.973 no
C25 C26 . 1.550(9) yes
C25 C28 . 1.522(10) yes
C25 H251 . 0.972 no
C25 H252 . 0.968 no
C26 H261 . 0.967 no
C26 H262 . 0.971 no
C27 C29 . 1.551(10) yes
C27 H271 . 0.968 no
C27 H272 . 0.959 no
C28 H281 . 0.964 no
C28 H282 . 0.963 no
C28 H283 . 0.964 no
C29 H291 . 0.967 no
C29 H292 . 0.965 no
C29 H293 . 0.968 no
C30 C31 . 1.400(7) yes
C30 S32 . 1.751(5) yes
C31 H311 . 0.933 no
S32 C33 . 1.814(6) yes
C33 C34 . 1.528(7) yes
C33 H331 . 0.980 no
C33 H332 . 0.978 no
C34 C36 . 1.550(7) yes
C34 C35 . 1.554(9) yes
C35 C37 . 1.542(9) yes
C35 H351 . 0.975 no
C35 H352 . 0.973 no
C36 C38 . 1.541(9) yes
C36 H361 . 0.976 no
C36 H362 . 0.974 no
C37 C40 . 1.550(9) yes
C37 H371 . 0.972 no
C37 H372 . 0.972 no
C38 C39 . 1.541(9) yes
C38 H381 . 0.971 no
C38 H382 . 0.967 no
C39 C42 . 1.537(9) yes
C39 H391 . 0.972 no
C39 H392 . 0.966 no
C40 C41 . 1.544(9) yes
C40 H401 . 0.971 no
C40 H402 . 0.973 no
C41 H411 . 0.962 no
C41 H412 . 0.961 no
C41 H413 . 0.964 no
C42 H421 . 0.961 no
C42 H422 . 0.962 no
C42 H423 . 0.963 no
Cl43 C44 22_655 1.805(17) yes
Cl43 C44 . 1.724(14) yes
C44 C44 22_655 1.29(3) yes
C44 Cl45 . 1.748(17) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 H272 C27 . 121(2) 0.84(3) 0.95873(5) 1.563(16) yes
C41 H412 C29 16_556 130.0(7) 0.96116(16) 2.53(3) 3.235(16) yes
