#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:17:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349482.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_4349482
loop_
_publ_author_name
'Cao, Wei'
'Wang, Kang'
'Ledoux-Rak, Isabelle'
'Jiang, Jianzhuang'
_publ_section_title
;
 ABAB-type phthalocyanines simultaneously bearing electron donating and
 electron accepting groups. Synthesis, spectroscopy, and structure
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1146
_journal_paper_doi               10.1039/C6QI00147E
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C104 H104 Cl8 Lu N16 O8'
_chemical_formula_weight         2164.60
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.9471(4)
_cell_length_b                   18.5389(2)
_cell_length_c                   14.4165(2)
_cell_measurement_reflns_used    9225
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.7917
_cell_measurement_theta_min      3.0895
_cell_volume                     9789.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+5.9112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                8095
_reflns_number_total             8827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00147e2.cif
_cod_data_source_block           LuPc2
_cod_database_code               4349482
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
Lu1 Lu 0.5000 0.301267(9) 0.2500 0.02018(7) Uani 1 2 d S
Cl1 Cl 0.276111(18) 0.38333(5) 0.19583(6) 0.04723(18) Uani 1 1 d .
Cl3 Cl 0.32557(2) 0.06565(5) -0.03371(6) 0.04898(19) Uani 1 1 d .
Cl4 Cl 0.293022(19) 0.22281(5) -0.04399(7) 0.0553(2) Uani 1 1 d .
N1 N 0.47420(6) 0.20146(11) 0.32280(14) 0.0231(4) Uani 1 1 d .
C9 C 0.41338(7) 0.29774(13) 0.28580(17) 0.0242(5) Uani 1 1 d .
N6 N 0.45710(5) 0.26377(11) 0.12217(14) 0.0229(4) Uani 1 1 d .
C17 C 0.44915(7) 0.19280(13) 0.10337(17) 0.0228(5) Uani 1 1 d .
N7 N 0.42350(6) 0.37460(12) 0.08487(14) 0.0265(4) Uani 1 1 d .
N3 N 0.44487(5) 0.33759(12) 0.30207(14) 0.0251(4) Uani 1 1 d .
C24 C 0.42698(7) 0.30358(14) 0.09024(17) 0.0245(5) Uani 1 1 d .
N8 N 0.48637(6) 0.40011(12) 0.14510(15) 0.0265(4) Uani 1 1 d .
N5 N 0.47098(6) 0.13553(11) 0.11642(14) 0.0244(4) Uani 1 1 d .
C8 C 0.43830(7) 0.18216(14) 0.30324(17) 0.0238(5) Uani 1 1 d .
N2 N 0.40952(5) 0.22670(12) 0.28315(14) 0.0248(4) Uani 1 1 d .
C25 C 0.45181(7) 0.41877(15) 0.10634(17) 0.0267(5) Uani 1 1 d .
C1 C 0.49357(7) 0.14046(14) 0.35039(16) 0.0234(5) Uani 1 1 d .
N4 N 0.45637(6) 0.46516(12) 0.33094(16) 0.0291(5) Uani 1 1 d .
C16 C 0.43516(7) 0.40825(14) 0.30857(18) 0.0269(5) Uani 1 1 d .
C19 C 0.38979(7) 0.12600(16) 0.03470(18) 0.0315(6) Uani 1 1 d .
H19 H 0.3996 0.0786 0.0383 0.038 Uiso 1 1 calc R
C11 C 0.34458(7) 0.33467(16) 0.24574(18) 0.0303(5) Uani 1 1 d .
H11 H 0.3350 0.2874 0.2349 0.036 Uiso 1 1 calc R
C6 C 0.40495(7) 0.05622(15) 0.29520(18) 0.0283(5) Uani 1 1 d .
C18 C 0.41100(7) 0.18533(15) 0.06236(17) 0.0275(5) Uani 1 1 d .
C21 C 0.33873(7) 0.20866(17) -0.0041(2) 0.0359(6) Uani 1 1 d .
C22 C 0.36048(7) 0.26826(16) 0.02227(18) 0.0307(6) Uani 1 1 d .
H22 H 0.3509 0.3158 0.0178 0.037 Uiso 1 1 calc R
C2 C 0.46968(7) 0.07759(14) 0.34208(17) 0.0261(5) Uani 1 1 d .
C7 C 0.43457(7) 0.10363(14) 0.31138(17) 0.0259(5) Uani 1 1 d .
C23 C 0.39688(7) 0.25522(15) 0.05551(16) 0.0264(5) Uani 1 1 d .
C15 C 0.39537(7) 0.41546(15) 0.28803(18) 0.0278(5) Uani 1 1 d .
C20 C 0.35332(8) 0.13891(17) 0.00123(19) 0.0353(6) Uani 1 1 d .
C13 C 0.33608(7) 0.46453(16) 0.25436(19) 0.0324(6) Uani 1 1 d .
C10 C 0.38158(7) 0.34632(15) 0.27231(17) 0.0265(5) Uani 1 1 d .
C12 C 0.32209(7) 0.39509(17) 0.23556(19) 0.0330(6) Uani 1 1 d .
C14 C 0.37312(7) 0.47584(16) 0.2810(2) 0.0327(6) Uani 1 1 d .
H14 H 0.3828 0.5228 0.2937 0.039 Uiso 1 1 calc R
Cl2 Cl 0.307170(19) 0.53877(4) 0.24487(5) 0.04415(17) Uani 1 1 d .
O1 O 0.37174(5) 0.08457(11) 0.26464(14) 0.0355(4) Uani 1 1 d .
O2 O 0.51174(5) -0.01401(11) 0.38803(15) 0.0379(5) Uani 1 1 d .
C3 C 0.47666(7) 0.00426(15) 0.35871(18) 0.0294(5) Uani 1 1 d .
C32 C 0.50779(7) 0.46013(14) 0.14433(18) 0.0278(5) Uani 1 1 d .
C31 C 0.48563(7) 0.52171(15) 0.1086(2) 0.0309(6) Uani 1 1 d .
C26 C 0.45013(7) 0.49635(15) 0.08633(18) 0.0302(5) Uani 1 1 d .
C5 C 0.41211(8) -0.01734(15) 0.31185(19) 0.0332(6) Uani 1 1 d .
H5 H 0.3926 -0.0509 0.3014 0.040 Uiso 1 1 calc R
C4 C 0.44703(8) -0.04247(16) 0.3433(2) 0.0348(6) Uani 1 1 d .
H4 H 0.4507 -0.0926 0.3544 0.042 Uiso 1 1 calc R
O4 O 0.38765(5) 0.51520(11) 0.03332(15) 0.0372(4) Uani 1 1 d .
O3 O 0.53011(6) 0.61283(12) 0.1175(2) 0.0576(7) Uani 1 1 d .
C27 C 0.42170(8) 0.54274(16) 0.0531(2) 0.0337(6) Uani 1 1 d .
C29 C 0.46623(9) 0.64018(17) 0.0632(3) 0.0454(7) Uani 1 1 d .
H29 H 0.4714 0.6896 0.0535 0.054 Uiso 1 1 calc R
C28 C 0.43062(8) 0.61590(17) 0.0431(2) 0.0403(7) Uani 1 1 d .
H28 H 0.4118 0.6493 0.0221 0.048 Uiso 1 1 calc R
C30 C 0.49467(8) 0.59447(16) 0.0971(2) 0.0389(6) Uani 1 1 d .
C33 C 0.52175(8) -0.08797(15) 0.4037(2) 0.0337(6) Uani 1 1 d .
H33A H 0.5160 -0.1164 0.3455 0.040 Uiso 1 1 calc R
H33B H 0.5087 -0.1092 0.4528 0.040 Uiso 1 1 calc R
C34 C 0.56257(8) -0.08689(16) 0.4348(2) 0.0344(6) Uani 1 1 d .
H34A H 0.5675 -0.0563 0.4913 0.041 Uiso 1 1 calc R
H34B H 0.5748 -0.0643 0.3849 0.041 Uiso 1 1 calc R
C44 C 0.32291(8) 0.52318(17) 0.0010(2) 0.0361(6) Uani 1 1 d .
H44A H 0.3200 0.4958 0.0585 0.043 Uiso 1 1 calc R
H44B H 0.3238 0.4882 -0.0506 0.043 Uiso 1 1 calc R
C43 C 0.35811(8) 0.56554(16) 0.0157(2) 0.0362(6) Uani 1 1 d .
H43A H 0.3608 0.5946 -0.0406 0.043 Uiso 1 1 calc R
H43B H 0.3581 0.5987 0.0696 0.043 Uiso 1 1 calc R
C38 C 0.34177(8) 0.03638(18) 0.2397(2) 0.0431(7) Uani 1 1 d .
H38A H 0.3380 0.0055 0.2937 0.052 Uiso 1 1 calc R
H38B H 0.3466 0.0049 0.1872 0.052 Uiso 1 1 calc R
C45 C 0.29047(8) 0.57366(18) -0.0228(2) 0.0413(7) Uani 1 1 d .
H45A H 0.2920 0.6127 0.0244 0.050 Uiso 1 1 calc R
H45B H 0.2921 0.5962 -0.0844 0.050 Uiso 1 1 calc R
C49 C 0.58103(9) 0.68231(19) 0.1730(2) 0.0456(7) Uani 1 1 d .
H49A H 0.5838 0.6529 0.2308 0.055 Uiso 1 1 calc R
H49B H 0.5945 0.6578 0.1269 0.055 Uiso 1 1 calc R
C48 C 0.54044(9) 0.68615(17) 0.1337(3) 0.0463(8) Uani 1 1 d .
H48A H 0.5261 0.7087 0.1793 0.056 Uiso 1 1 calc R
H48B H 0.5368 0.7142 0.0747 0.056 Uiso 1 1 calc R
C40 C 0.29709(10) 0.1288(2) 0.2875(3) 0.0558(9) Uani 1 1 d .
H40A H 0.3181 0.1588 0.3145 0.067 Uiso 1 1 calc R
H40B H 0.2902 0.0973 0.3378 0.067 Uiso 1 1 calc R
C39 C 0.30848(9) 0.0829(2) 0.2112(3) 0.0509(8) Uani 1 1 d .
H39A H 0.3135 0.1146 0.1592 0.061 Uiso 1 1 calc R
H39B H 0.2878 0.0511 0.1872 0.061 Uiso 1 1 calc R
C35 C 0.57941(8) -0.16135(16) 0.45672(19) 0.0333(6) Uani 1 1 d .
H35A H 0.5763 -0.1914 0.3995 0.040 Uiso 1 1 calc R
H35B H 0.5668 -0.1855 0.5046 0.040 Uiso 1 1 calc R
C36 C 0.62028(8) -0.15398(17) 0.4929(2) 0.0401(7) Uani 1 1 d .
H36A H 0.6322 -0.1253 0.4475 0.048 Uiso 1 1 calc R
H36B H 0.6230 -0.1272 0.5529 0.048 Uiso 1 1 calc R
C47 C 0.22248(9) 0.5858(2) -0.0639(3) 0.0557(9) Uani 1 1 d .
H47A H 0.2232 0.6297 -0.0259 0.084 Uiso 1 1 calc R
H47B H 0.1993 0.5607 -0.0615 0.084 Uiso 1 1 calc R
H47C H 0.2247 0.5986 -0.1289 0.084 Uiso 1 1 calc R
C46 C 0.25387(9) 0.5366(2) -0.0261(3) 0.0522(8) Uani 1 1 d .
H46A H 0.2505 0.5208 0.0378 0.063 Uiso 1 1 calc R
H46B H 0.2536 0.4932 -0.0661 0.063 Uiso 1 1 calc R
C50 C 0.59787(10) 0.7565(2) 0.1951(2) 0.0481(8) Uani 1 1 d .
H50A H 0.5845 0.7815 0.2408 0.058 Uiso 1 1 calc R
H50B H 0.5957 0.7859 0.1373 0.058 Uiso 1 1 calc R
C51 C 0.63838(11) 0.7490(2) 0.2356(3) 0.0592(10) Uani 1 1 d .
H51A H 0.6404 0.7199 0.2936 0.071 Uiso 1 1 calc R
H51B H 0.6516 0.7234 0.1901 0.071 Uiso 1 1 calc R
C41 C 0.26512(10) 0.1779(2) 0.2534(4) 0.0688(12) Uani 1 1 d .
H41A H 0.2723 0.2105 0.2046 0.083 Uiso 1 1 calc R
H41B H 0.2444 0.1481 0.2245 0.083 Uiso 1 1 calc R
C42 C 0.25275(17) 0.2225(3) 0.3307(5) 0.111(2) Uani 1 1 d .
H42A H 0.2430 0.1907 0.3757 0.167 Uiso 1 1 calc R
H42B H 0.2337 0.2562 0.3042 0.167 Uiso 1 1 calc R
H42C H 0.2735 0.2497 0.3625 0.167 Uiso 1 1 calc R
C37 C 0.63989(9) -0.22674(18) 0.5080(2) 0.0426(7) Uani 1 1 d .
H37A H 0.6305 -0.2528 0.5590 0.064 Uiso 1 1 calc R
H37B H 0.6662 -0.2186 0.5243 0.064 Uiso 1 1 calc R
H37C H 0.6355 -0.2553 0.4505 0.064 Uiso 1 1 calc R
C52 C 0.65558(13) 0.8215(2) 0.2568(3) 0.0687(11) Uani 1 1 d .
H52A H 0.6574 0.8471 0.1981 0.103 Uiso 1 1 calc R
H52B H 0.6800 0.8151 0.2912 0.103 Uiso 1 1 calc R
H52C H 0.6405 0.8495 0.2948 0.103 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 '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
N3 Lu1 N3 146.83(10) . 2_655
N3 Lu1 N6 79.28(7) . .
N3 Lu1 N6 110.69(7) 2_655 .
N3 Lu1 N6 110.69(7) . 2_655
N3 Lu1 N6 79.28(7) 2_655 2_655
N6 Lu1 N6 145.92(10) . 2_655
N3 Lu1 N1 70.74(7) . .
N3 Lu1 N1 140.57(7) 2_655 .
N6 Lu1 N1 81.36(7) . .
N6 Lu1 N1 72.29(7) 2_655 .
N3 Lu1 N1 140.58(7) . 2_655
N3 Lu1 N1 70.74(7) 2_655 2_655
N6 Lu1 N1 72.29(7) . 2_655
N6 Lu1 N1 81.36(7) 2_655 2_655
N1 Lu1 N1 78.34(10) . 2_655
N3 Lu1 N8 72.45(7) . 2_655
N3 Lu1 N8 82.14(7) 2_655 2_655
N6 Lu1 N8 141.36(7) . 2_655
N6 Lu1 N8 70.66(7) 2_655 2_655
N1 Lu1 N8 112.32(7) . 2_655
N1 Lu1 N8 144.14(7) 2_655 2_655
N3 Lu1 N8 82.14(7) . .
N3 Lu1 N8 72.45(7) 2_655 .
N6 Lu1 N8 70.66(7) . .
N6 Lu1 N8 141.36(7) 2_655 .
N1 Lu1 N8 144.14(7) . .
N1 Lu1 N8 112.32(7) 2_655 .
N8 Lu1 N8 79.72(10) 2_655 .
C8 N1 C1 107.4(2) . .
C8 N1 Lu1 123.02(16) . .
C1 N1 Lu1 122.98(16) . .
N2 C9 N3 128.7(2) . .
N2 C9 C10 121.5(2) . .
N3 C9 C10 109.7(2) . .
C24 N6 C17 108.0(2) . .
C24 N6 Lu1 122.42(16) . .
C17 N6 Lu1 122.70(16) . .
N5 C17 N6 129.0(2) . .
N5 C17 C18 121.0(2) . .
N6 C17 C18 110.0(2) . .
C24 N7 C25 122.0(2) . .
C16 N3 C9 107.7(2) . .
C16 N3 Lu1 122.79(16) . .
C9 N3 Lu1 122.68(16) . .
N7 C24 N6 128.8(2) . .
N7 C24 C23 121.7(2) . .
N6 C24 C23 109.5(2) . .
C32 N8 C25 107.5(2) . .
C32 N8 Lu1 123.78(17) . .
C25 N8 Lu1 124.07(16) . .
C17 N5 C1 122.9(2) . 2_655
N2 C8 N1 126.9(2) . .
N2 C8 C7 123.0(2) . .
N1 C8 C7 110.0(2) . .
C9 N2 C8 121.6(2) . .
N7 C25 N8 127.0(2) . .
N7 C25 C26 123.0(2) . .
N8 C25 C26 109.9(2) . .
N5 C1 N1 127.6(2) 2_655 .
N5 C1 C2 121.9(2) 2_655 .
N1 C1 C2 110.4(2) . .
C16 N4 C32 123.0(2) . 2_655
N4 C16 N3 128.8(2) . .
N4 C16 C15 121.3(2) . .
N3 C16 C15 109.8(2) . .
C18 C19 C20 116.8(3) . .
C10 C11 C12 117.2(3) . .
O1 C6 C7 117.8(2) . .
O1 C6 C5 125.1(2) . .
C7 C6 C5 117.1(2) . .
C19 C18 C23 121.8(2) . .
C19 C18 C17 132.4(3) . .
C23 C18 C17 105.8(2) . .
C22 C21 C20 121.0(3) . .
C22 C21 Cl4 118.3(2) . .
C20 C21 Cl4 120.7(2) . .
C23 C22 C21 117.1(3) . .
C3 C2 C7 122.1(2) . .
C3 C2 C1 131.9(2) . .
C7 C2 C1 106.0(2) . .
C6 C7 C2 120.5(2) . .
C6 C7 C8 133.6(2) . .
C2 C7 C8 105.9(2) . .
C22 C23 C18 121.5(3) . .
C22 C23 C24 132.0(3) . .
C18 C23 C24 106.5(2) . .
C14 C15 C10 122.2(2) . .
C14 C15 C16 131.2(3) . .
C10 C15 C16 106.6(2) . .
C19 C20 C21 121.8(3) . .
C19 C20 Cl3 118.3(2) . .
C21 C20 Cl3 119.9(2) . .
C14 C13 C12 121.2(3) . .
C14 C13 Cl2 118.4(2) . .
C12 C13 Cl2 120.4(2) . .
C15 C10 C11 121.1(2) . .
C15 C10 C9 105.9(2) . .
C11 C10 C9 133.0(3) . .
C11 C12 C13 121.3(2) . .
C11 C12 Cl1 118.7(2) . .
C13 C12 Cl1 120.0(2) . .
C15 C14 C13 116.9(3) . .
C6 O1 C38 118.5(2) . .
C3 O2 C33 120.4(2) . .
O2 C3 C4 126.6(3) . .
O2 C3 C2 116.4(2) . .
C4 C3 C2 117.0(2) . .
N4 C32 N8 127.8(2) 2_655 .
N4 C32 C31 122.2(2) 2_655 .
N8 C32 C31 110.0(2) . .
C26 C31 C30 121.9(3) . .
C26 C31 C32 106.6(2) . .
C30 C31 C32 131.5(3) . .
C31 C26 C27 121.1(3) . .
C31 C26 C25 105.8(2) . .
C27 C26 C25 133.1(3) . .
C4 C5 C6 121.8(3) . .
C5 C4 C3 121.4(3) . .
C27 O4 C43 117.2(2) . .
C30 O3 C48 120.6(3) . .
O4 C27 C26 118.6(3) . .
O4 C27 C28 124.5(3) . .
C26 C27 C28 117.0(3) . .
C28 C29 C30 122.0(3) . .
C29 C28 C27 121.4(3) . .
O3 C30 C29 126.3(3) . .
O3 C30 C31 117.1(3) . .
C29 C30 C31 116.6(3) . .
O2 C33 C34 105.1(2) . .
C33 C34 C35 114.3(2) . .
C43 C44 C45 110.5(3) . .
O4 C43 C44 107.9(2) . .
O1 C38 C39 106.7(3) . .
C46 C45 C44 113.7(3) . .
C50 C49 C48 112.8(3) . .
O3 C48 C49 104.2(3) . .
C39 C40 C41 112.6(4) . .
C40 C39 C38 114.9(3) . .
C34 C35 C36 110.2(2) . .
C37 C36 C35 113.3(3) . .
C45 C46 C47 112.1(3) . .
C49 C50 C51 110.3(3) . .
C52 C51 C50 111.2(4) . .
C42 C41 C40 112.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N3 2.359(2) .
Lu1 N3 2.359(2) 2_655
Lu1 N6 2.372(2) .
Lu1 N6 2.372(2) 2_655
Lu1 N1 2.387(2) .
Lu1 N1 2.387(2) 2_655
Lu1 N8 2.387(2) 2_655
Lu1 N8 2.387(2) .
Cl1 C12 1.734(3) .
Cl3 C20 1.736(3) .
Cl4 C21 1.731(3) .
N1 C8 1.367(3) .
N1 C1 1.369(3) .
C9 N2 1.325(3) .
C9 N3 1.372(3) .
C9 C10 1.473(3) .
N6 C24 1.364(3) .
N6 C17 1.368(3) .
C17 N5 1.332(3) .
C17 C18 1.462(3) .
N7 C24 1.324(3) .
N7 C25 1.332(3) .
N3 C16 1.365(3) .
C24 C23 1.465(3) .
N8 C32 1.366(3) .
N8 C25 1.370(3) .
N5 C1 1.338(3) 2_655
C8 N2 1.347(3) .
C8 C7 1.468(4) .
C25 C26 1.467(4) .
C1 N5 1.338(3) 2_655
C1 C2 1.457(3) .
N4 C16 1.328(3) .
N4 C32 1.329(3) 2_655
C16 C15 1.467(3) .
C19 C18 1.379(4) .
C19 C20 1.391(4) .
C11 C10 1.388(4) .
C11 C12 1.391(4) .
C6 O1 1.354(3) .
C6 C7 1.399(4) .
C6 C5 1.404(4) .
C18 C23 1.395(4) .
C21 C22 1.390(4) .
C21 C20 1.399(4) .
C22 C23 1.388(4) .
C2 C3 1.398(4) .
C2 C7 1.400(4) .
C15 C14 1.385(4) .
C15 C10 1.387(4) .
C13 C14 1.388(4) .
C13 C12 1.400(4) .
C13 Cl2 1.737(3) .
O1 C38 1.432(3) .
O2 C3 1.352(3) .
O2 C33 1.430(3) .
C3 C4 1.391(4) .
C32 N4 1.329(3) 2_655
C32 C31 1.459(4) .
C31 C26 1.391(4) .
C31 C30 1.405(4) .
C26 C27 1.393(4) .
C5 C4 1.391(4) .
O4 C27 1.353(3) .
O4 C43 1.433(3) .
O3 C30 1.347(4) .
O3 C48 1.423(4) .
C27 C28 1.408(4) .
C29 C28 1.385(4) .
C29 C30 1.388(4) .
C33 C34 1.516(4) .
C34 C35 1.530(4) .
C44 C43 1.510(4) .
C44 C45 1.524(4) .
C38 C39 1.514(4) .
C45 C46 1.512(4) .
C49 C50 1.527(5) .
C49 C48 1.534(5) .
C40 C39 1.495(5) .
C40 C41 1.521(5) .
C35 C36 1.538(4) .
C36 C37 1.533(4) .
C47 C46 1.519(5) .
C50 C51 1.540(5) .
C51 C52 1.500(6) .
C41 C42 1.506(8) .
