#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:19:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179810 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010623.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_7010623
loop_
_publ_author_name
'Zucchi, Gaël'
'Scopelliti, Rosario'
'Bünzli, Jean-Claude G.'
_publ_section_title
;
 Importance of the chromophore orientation to the ligand-to-metal
 energy transfer in lanthanide complexes with pendant-arm fitted cyclen
 derivatives 
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1975
_journal_paper_doi               10.1039/b101312m
_journal_year                    2001
_chemical_formula_sum            'C97 H134 F18 Lu2 N24 O54 S6'
_chemical_formula_weight         3384.58
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.239(3)
_cell_length_b                   35.095(7)
_cell_length_c                   29.656(6)
_cell_measurement_temperature    143(2)
_cell_volume                     13776(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      143(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.646
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32581
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.00353(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         15734
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1827P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2781
_reflns_number_gt                8864
_reflns_number_total             15734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101312m.txt
_cod_data_source_block           bunz38
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Lu1A Lu 0.25487(4) 0.379618(18) 0.35741(3) 0.049 Uani 1 1 d . . .
N1A N 0.4161(7) 0.3384(3) 0.3547(5) 0.056 Uani 1 1 d . . .
C1A C 0.4094(9) 0.3046(4) 0.3850(6) 0.063 Uani 1 1 d . . .
H1A1 H 0.4781 0.2943 0.3905 0.080 Uiso 1 1 calc R . .
H1A2 H 0.3688 0.2846 0.3696 0.080 Uiso 1 1 calc R . .
C2A C 0.3606(9) 0.3141(4) 0.4316(5) 0.053 Uani 1 1 d . . .
H2A1 H 0.3547 0.2906 0.4498 0.080 Uiso 1 1 calc R . .
H2A2 H 0.4035 0.3325 0.4485 0.080 Uiso 1 1 calc R . .
N2A N 0.2547(7) 0.3314(3) 0.4223(4) 0.048 Uani 1 1 d . . .
C3A C 0.1859(10) 0.2991(4) 0.4125(6) 0.064 Uani 1 1 d . . .
H3A1 H 0.1725 0.2853 0.4409 0.080 Uiso 1 1 calc R . .
H3A2 H 0.2190 0.2812 0.3917 0.080 Uiso 1 1 calc R . .
C4A C 0.0849(9) 0.3125(4) 0.3912(5) 0.051 Uani 1 1 d . . .
H4A1 H 0.0419 0.2902 0.3838 0.080 Uiso 1 1 calc R . .
H4A2 H 0.0486 0.3288 0.4129 0.080 Uiso 1 1 calc R . .
N3A N 0.1052(7) 0.3344(3) 0.3498(5) 0.053 Uani 1 1 d . . .
C5A C 0.1172(10) 0.3080(4) 0.3136(6) 0.064 Uani 1 1 d . . .
H5A1 H 0.0502 0.2973 0.3053 0.080 Uiso 1 1 calc R . .
H5A2 H 0.1604 0.2867 0.3244 0.080 Uiso 1 1 calc R . .
C6A C 0.1628(9) 0.3248(4) 0.2727(6) 0.056 Uani 1 1 d . . .
H6A1 H 0.1159 0.3440 0.2597 0.080 Uiso 1 1 calc R . .
H6A2 H 0.1712 0.3045 0.2499 0.080 Uiso 1 1 calc R . .
N4A N 0.2634(8) 0.3431(3) 0.2821(4) 0.053 Uani 1 1 d . . .
C7A C 0.3408(10) 0.3125(4) 0.2849(5) 0.058 Uani 1 1 d . . .
H7A1 H 0.3572 0.3042 0.2540 0.080 Uiso 1 1 calc R . .
H7A2 H 0.3118 0.2903 0.3008 0.080 Uiso 1 1 calc R . .
C8A C 0.4359(10) 0.3241(5) 0.3088(6) 0.071 Uani 1 1 d . . .
H8A1 H 0.4822 0.3020 0.3109 0.080 Uiso 1 1 calc R . .
H8A2 H 0.4696 0.3443 0.2913 0.080 Uiso 1 1 calc R . .
C9A C 0.5015(9) 0.3632(5) 0.3710(6) 0.058 Uani 1 1 d . . .
H9A1 H 0.5570 0.3468 0.3827 0.080 Uiso 1 1 calc R . .
H9A2 H 0.5276 0.3780 0.3453 0.080 Uiso 1 1 calc R . .
C10A C 0.4713(9) 0.3890(4) 0.4058(5) 0.049 Uani 1 1 d . . .
O1A O 0.3818(6) 0.3999(3) 0.4092(3) 0.056 Uani 1 1 d . . .
N5A N 0.5420(8) 0.3989(3) 0.4362(4) 0.055 Uani 1 1 d . . .
H5A H 0.6015 0.3885 0.4320 0.080 Uiso 1 1 calc R . .
C11A C 0.5379(9) 0.4231(4) 0.4737(5) 0.050 Uani 1 1 d . . .
C12A C 0.4472(10) 0.4398(4) 0.4882(6) 0.060 Uani 1 1 d . . .
H12A H 0.3858 0.4361 0.4717 0.080 Uiso 1 1 calc R . .
C13A C 0.4496(11) 0.4614(4) 0.5263(6) 0.067 Uani 1 1 d . . .
H13A H 0.3891 0.4728 0.5367 0.080 Uiso 1 1 calc R . .
C14A C 0.5393(10) 0.4671(4) 0.5502(6) 0.065 Uani 1 1 d . . .
C15A C 0.6246(10) 0.4508(4) 0.5365(7) 0.074 Uani 1 1 d . . .
H15A H 0.6856 0.4545 0.5534 0.080 Uiso 1 1 calc R . .
C16A C 0.6247(10) 0.4295(4) 0.4994(6) 0.063 Uani 1 1 d . . .
H16A H 0.6863 0.4183 0.4902 0.080 Uiso 1 1 calc R . .
N6A N 0.5409(10) 0.4903(4) 0.5915(6) 0.082 Uani 1 1 d . . .
O2A O 0.4634(8) 0.5083(4) 0.6009(4) 0.089 Uani 1 1 d . . .
O3A O 0.6149(8) 0.4929(4) 0.6136(5) 0.113 Uani 1 1 d . . .
C17A C 0.2255(9) 0.3503(4) 0.4628(5) 0.054 Uani 1 1 d . . .
H17A H 0.2860 0.3610 0.4783 0.080 Uiso 1 1 calc R . .
H17B H 0.1942 0.3316 0.4834 0.080 Uiso 1 1 calc R . .
C18A C 0.1507(10) 0.3822(4) 0.4522(6) 0.057 Uani 1 1 d . . .
O4A O 0.1463(6) 0.3959(3) 0.4133(4) 0.056 Uani 1 1 d . . .
N7A N 0.0873(8) 0.3931(4) 0.4853(5) 0.061 Uani 1 1 d . . .
H7A H 0.0930 0.3807 0.5111 0.080 Uiso 1 1 calc R . .
C19A C 0.0133(11) 0.4220(4) 0.4830(6) 0.059 Uani 1 1 d . . .
C20A C -0.0214(10) 0.4321(5) 0.5253(6) 0.068 Uani 1 1 d . . .
H20A H -0.0010 0.4189 0.5519 0.080 Uiso 1 1 calc R . .
C21A C -0.0909(10) 0.4642(4) 0.5263(6) 0.061 Uani 1 1 d . . .
H21A H -0.1149 0.4732 0.5543 0.080 Uiso 1 1 calc R . .
C22A C -0.1208(10) 0.4808(4) 0.4882(6) 0.059 Uani 1 1 d . . .
C23A C -0.0872(10) 0.4693(5) 0.4457(6) 0.077 Uani 1 1 d . . .
H23A H -0.1089 0.4821 0.4190 0.080 Uiso 1 1 calc R . .
C24A C -0.0205(9) 0.4383(5) 0.4438(6) 0.069 Uani 1 1 d . . .
H24A H 0.0007 0.4287 0.4155 0.080 Uiso 1 1 calc R . .
N8A N -0.1898(9) 0.5132(4) 0.4890(6) 0.071 Uani 1 1 d . . .
O5A O -0.2152(7) 0.5237(4) 0.5256(5) 0.097 Uani 1 1 d . . .
O6A O -0.2095(7) 0.5307(4) 0.4546(5) 0.099 Uani 1 1 d . . .
C25A C 0.0142(9) 0.3587(5) 0.3389(6) 0.060 Uani 1 1 d . . .
H25A H -0.0396 0.3425 0.3252 0.080 Uiso 1 1 calc R . .
H25B H -0.0119 0.3697 0.3671 0.080 Uiso 1 1 calc R . .
C26A C 0.0392(8) 0.3900(4) 0.3072(5) 0.047 Uani 1 1 d . . .
O7A O 0.1275(6) 0.4025(3) 0.3106(3) 0.050 Uani 1 1 d . . .
N9A N -0.0284(8) 0.4029(4) 0.2786(5) 0.065 Uani 1 1 d . . .
H9A H -0.0859 0.3903 0.2787 0.080 Uiso 1 1 calc R . .
C27A C -0.0262(10) 0.4326(4) 0.2482(5) 0.052 Uani 1 1 d . . .
C28A C 0.0555(10) 0.4577(4) 0.2438(6) 0.071 Uani 1 1 d . . .
H28A H 0.1145 0.4546 0.2621 0.080 Uiso 1 1 calc R . .
C29A C 0.0496(10) 0.4870(4) 0.2125(6) 0.064 Uani 1 1 d . . .
H29A H 0.1038 0.5046 0.2100 0.080 Uiso 1 1 calc R . .
C30A C -0.0335(13) 0.4905(5) 0.1856(6) 0.071 Uani 1 1 d . . .
C31A C -0.1149(10) 0.4668(4) 0.1885(6) 0.058 Uani 1 1 d . . .
H31A H -0.1727 0.4698 0.1694 0.080 Uiso 1 1 calc R . .
C32A C -0.1093(10) 0.4391(5) 0.2198(6) 0.066 Uani 1 1 d . . .
H32A H -0.1661 0.4228 0.2226 0.080 Uiso 1 1 calc R . .
N10A N -0.0353(13) 0.5215(4) 0.1514(5) 0.086 Uani 1 1 d . . .
O8A O 0.0376(9) 0.5423(3) 0.1507(4) 0.085 Uani 1 1 d . . .
O9A O -0.1147(10) 0.5245(3) 0.1297(4) 0.092 Uani 1 1 d . . .
C33A C 0.2883(10) 0.3712(4) 0.2474(5) 0.054 Uani 1 1 d . . .
H33A H 0.2259 0.3846 0.2373 0.080 Uiso 1 1 calc R . .
H33B H 0.3164 0.3579 0.2210 0.080 Uiso 1 1 calc R . .
C34A C 0.3620(9) 0.3993(5) 0.2645(6) 0.061 Uani 1 1 d . . .
O10A O 0.3629(6) 0.4064(3) 0.3059(4) 0.058 Uani 1 1 d . . .
N11A N 0.4195(7) 0.4161(3) 0.2362(5) 0.059 Uani 1 1 d . . .
H11A H 0.4129 0.4084 0.2081 0.080 Uiso 1 1 calc R . .
C35A C 0.4952(8) 0.4463(4) 0.2443(6) 0.052 Uani 1 1 d . . .
C36A C 0.5446(11) 0.4573(4) 0.2054(6) 0.065 Uani 1 1 d . . .
H36A H 0.5298 0.4460 0.1769 0.080 Uiso 1 1 calc R . .
C37A C 0.6193(9) 0.4866(4) 0.2108(7) 0.070 Uani 1 1 d . . .
H37A H 0.6586 0.4947 0.1862 0.080 Uiso 1 1 calc R . .
C38A C 0.6323(10) 0.5028(5) 0.2533(7) 0.076 Uani 1 1 d . . .
C39A C 0.5826(10) 0.4910(4) 0.2891(6) 0.067 Uani 1 1 d . . .
H39A H 0.5988 0.5015 0.3179 0.080 Uiso 1 1 calc R . .
C40A C 0.5074(8) 0.4636(4) 0.2850(6) 0.059 Uani 1 1 d . . .
H40A H 0.4661 0.4572 0.3098 0.080 Uiso 1 1 calc R . .
N12A N 0.7025(10) 0.5353(4) 0.2538(7) 0.097 Uani 1 1 d . . .
O11A O 0.7181(8) 0.5481(4) 0.2933(6) 0.109 Uani 1 1 d . . .
O12A O 0.7459(8) 0.5447(4) 0.2202(6) 0.123 Uani 1 1 d . . .
O13A O 0.2477(6) 0.4463(3) 0.3622(3) 0.054 Uani 1 1 d . . .
H13OA H 0.2895 0.4490 0.3837 0.080 Uiso 1 1 calc R . .
C41A C 0.1688(11) 0.4728(5) 0.3667(7) 0.089 Uani 1 1 d . . .
H41A H 0.1037 0.4599 0.3622 0.080 Uiso 1 1 calc R . .
H41B H 0.1756 0.4929 0.3441 0.080 Uiso 1 1 calc R . .
H41C H 0.1721 0.4841 0.3969 0.080 Uiso 1 1 calc R . .
Lu1B Lu -0.24215(4) 0.648820(19) 0.10542(3) 0.052 Uani 1 1 d . . .
N1B N -0.0786(8) 0.6877(3) 0.0980(4) 0.056 Uani 1 1 d . . .
C1B C -0.0835(9) 0.7231(4) 0.1274(6) 0.063 Uani 1 1 d . . .
H1B1 H -0.0146 0.7337 0.1315 0.080 Uiso 1 1 calc R . .
H1B2 H -0.1256 0.7426 0.1119 0.080 Uiso 1 1 calc R . .
C2B C -0.1270(10) 0.7150(4) 0.1731(6) 0.062 Uani 1 1 d . . .
H2B1 H -0.1286 0.7387 0.1911 0.080 Uiso 1 1 calc R . .
H2B2 H -0.0835 0.6964 0.1895 0.080 Uiso 1 1 calc R . .
N2B N -0.2338(8) 0.6989(3) 0.1678(5) 0.065 Uani 1 1 d . . .
C3B C -0.2985(11) 0.7296(5) 0.1590(6) 0.077 Uani 1 1 d . . .
H3B1 H -0.2656 0.7472 0.1378 0.080 Uiso 1 1 calc R . .
H3B2 H -0.3097 0.7436 0.1874 0.080 Uiso 1 1 calc R . .
C4B C -0.4021(13) 0.7171(5) 0.1386(6) 0.089 Uani 1 1 d . . .
H4B1 H -0.4387 0.7020 0.1612 0.080 Uiso 1 1 calc R . .
H4B2 H -0.4430 0.7401 0.1316 0.080 Uiso 1 1 calc R . .
N3B N -0.3911(9) 0.6941(4) 0.0967(5) 0.069 Uani 1 1 d . . .
C5B C -0.3857(11) 0.7192(5) 0.0604(6) 0.074 Uani 1 1 d . . .
H5B1 H -0.3440 0.7414 0.0695 0.080 Uiso 1 1 calc R . .
H5B2 H -0.4545 0.7286 0.0529 0.080 Uiso 1 1 calc R . .
C6B C -0.3411(10) 0.7013(4) 0.0184(6) 0.070 Uani 1 1 d . . .
H6B1 H -0.3879 0.6817 0.0062 0.080 Uiso 1 1 calc R . .
H6B2 H -0.3330 0.7211 -0.0050 0.080 Uiso 1 1 calc R . .
N4B N -0.2392(8) 0.6833(3) 0.0292(4) 0.059 Uani 1 1 d . . .
C7B C -0.1628(10) 0.7125(4) 0.0305(6) 0.063 Uani 1 1 d . . .
H7B1 H -0.1894 0.7349 0.0468 0.080 Uiso 1 1 calc R . .
H7B2 H -0.1495 0.7207 -0.0008 0.080 Uiso 1 1 calc R . .
C8B C -0.0666(9) 0.7010(4) 0.0521(5) 0.058 Uani 1 1 d . . .
H8B1 H -0.0360 0.6804 0.0341 0.080 Uiso 1 1 calc R . .
H8B2 H -0.0195 0.7229 0.0522 0.080 Uiso 1 1 calc R . .
C9B C 0.0072(8) 0.6639(4) 0.1124(5) 0.057 Uani 1 1 d . . .
H9B1 H 0.0649 0.6803 0.1215 0.080 Uiso 1 1 calc R . .
H9B2 H 0.0286 0.6477 0.0870 0.080 Uiso 1 1 calc R . .
C10B C -0.0222(10) 0.6397(4) 0.1507(5) 0.050 Uani 1 1 d . . .
O1B O -0.1135(6) 0.6298(3) 0.1547(4) 0.053 Uani 1 1 d . . .
N5B N 0.0495(8) 0.6302(3) 0.1802(5) 0.064 Uani 1 1 d . . .
H5B H 0.1102 0.6382 0.1732 0.080 Uiso 1 1 calc R . .
C11B C 0.0460(10) 0.6086(4) 0.2224(6) 0.056 Uani 1 1 d . . .
C12B C -0.0440(11) 0.5932(5) 0.2373(6) 0.061 Uani 1 1 d . . .
H12B H -0.1045 0.5950 0.2196 0.080 Uiso 1 1 calc R . .
C13B C -0.0427(13) 0.5754(5) 0.2779(6) 0.076 Uani 1 1 d . . .
H13B H -0.1026 0.5649 0.2899 0.080 Uiso 1 1 calc R . .
C14B C 0.0452(12) 0.5730(6) 0.3003(6) 0.078 Uani 1 1 d . . .
C15B C 0.1351(13) 0.5878(6) 0.2856(6) 0.087 Uani 1 1 d . . .
H15B H 0.1952 0.5864 0.3035 0.080 Uiso 1 1 calc R . .
C16B C 0.1333(10) 0.6039(4) 0.2454(6) 0.061 Uani 1 1 d . . .
H16B H 0.1947 0.6122 0.2326 0.080 Uiso 1 1 calc R . .
N6B N 0.0456(12) 0.5554(6) 0.3469(6) 0.117 Uani 1 1 d . . .
O2B O -0.0279(10) 0.5363(6) 0.3571(5) 0.158 Uani 1 1 d . . .
O3B O 0.1216(11) 0.5620(5) 0.3718(5) 0.130 Uani 1 1 d . . .
C17B C -0.2643(12) 0.6797(5) 0.2101(6) 0.073 Uani 1 1 d . . .
H17C H -0.2038 0.6689 0.2256 0.080 Uiso 1 1 calc R . .
H17D H -0.2951 0.6985 0.2305 0.080 Uiso 1 1 calc R . .
C18B C -0.3357(11) 0.6496(5) 0.2006(6) 0.062 Uani 1 1 d . . .
O4B O -0.3450(7) 0.6352(3) 0.1638(4) 0.072 Uani 1 1 d . . .
N7B N -0.3902(9) 0.6373(4) 0.2376(5) 0.074 Uani 1 1 d . . .
H7B H -0.3777 0.6481 0.2639 0.080 Uiso 1 1 calc R . .
C19B C -0.4684(12) 0.6069(6) 0.2350(7) 0.082 Uani 1 1 d . . .
C20B C -0.5059(13) 0.5984(6) 0.2779(8) 0.100 Uani 1 1 d . . .
H20B H -0.4823 0.6124 0.3034 0.080 Uiso 1 1 calc R . .
C21B C -0.5758(12) 0.5703(6) 0.2832(7) 0.088 Uani 1 1 d . . .
H21B H -0.6023 0.5652 0.3122 0.080 Uiso 1 1 calc R . .
C22B C -0.6075(12) 0.5494(5) 0.2466(8) 0.088 Uani 1 1 d . . .
C23B C -0.5635(13) 0.5558(6) 0.2050(7) 0.099 Uani 1 1 d . . .
H23B H -0.5804 0.5388 0.1811 0.080 Uiso 1 1 calc R . .
C24B C -0.4944(11) 0.5863(6) 0.1953(8) 0.100 Uani 1 1 d . . .
H24B H -0.4696 0.5919 0.1662 0.080 Uiso 1 1 calc R . .
N8B N -0.6776(9) 0.5188(5) 0.2500(6) 0.094 Uani 1 1 d . . .
O5B O -0.7130(10) 0.5121(4) 0.2857(7) 0.143 Uani 1 1 d . . .
O6B O -0.7035(8) 0.5013(5) 0.2150(5) 0.113 Uani 1 1 d . . .
C25B C -0.4865(10) 0.6691(6) 0.0919(6) 0.082 Uani 1 1 d . . .
H25C H -0.5068 0.6596 0.1218 0.080 Uiso 1 1 calc R . .
H25D H -0.5431 0.6842 0.0787 0.080 Uiso 1 1 calc R . .
C26B C -0.4620(9) 0.6366(6) 0.0618(7) 0.091 Uani 1 1 d . . .
O7B O -0.3750(7) 0.6228(3) 0.0623(4) 0.068 Uani 1 1 d . . .
N9B N -0.5339(9) 0.6230(5) 0.0350(6) 0.104 Uani 1 1 d . . .
H9B H -0.5911 0.6358 0.0354 0.080 Uiso 1 1 calc R . .
C27B C -0.5336(16) 0.5900(6) 0.0045(7) 0.104 Uani 1 1 d . . .
C28B C -0.4500(11) 0.5676(6) -0.0026(7) 0.092 Uani 1 1 d . . .
H28B H -0.3880 0.5719 0.0133 0.080 Uiso 1 1 calc R . .
C29B C -0.4598(15) 0.5398(6) -0.0322(6) 0.102 Uani 1 1 d . . .
H29B H -0.4025 0.5240 -0.0365 0.080 Uiso 1 1 calc R . .
C30B C -0.5453(17) 0.5315(11) -0.0576(8) 0.173 Uani 1 1 d . . .
C31B C -0.624(2) 0.5526(9) -0.0508(8) 0.160 Uani 1 1 d . . .
H31B H -0.6833 0.5464 -0.0678 0.080 Uiso 1 1 calc R . .
C32B C -0.6313(14) 0.5831(8) -0.0214(8) 0.133 Uani 1 1 d . . .
H32B H -0.6907 0.5979 -0.0179 0.080 Uiso 1 1 calc R . .
N10B N -0.5500(17) 0.5047(9) -0.0930(8) 0.185 Uani 1 1 d . . .
O8B O -0.4797(16) 0.4812(6) -0.0916(7) 0.181 Uani 1 1 d . . .
O9B O -0.6424(14) 0.4981(9) -0.1069(6) 0.267 Uani 1 1 d . . .
C33B C -0.2169(11) 0.6530(4) -0.0055(6) 0.064 Uani 1 1 d . . .
H33C H -0.2803 0.6401 -0.0149 0.080 Uiso 1 1 calc R . .
H33D H -0.1874 0.6650 -0.0325 0.080 Uiso 1 1 calc R . .
C34B C -0.1450(10) 0.6248(4) 0.0139(6) 0.053 Uani 1 1 d . . .
O10B O -0.1436(7) 0.6181(3) 0.0536(4) 0.057 Uani 1 1 d . . .
N11B N -0.0858(8) 0.6072(3) -0.0166(5) 0.063 Uani 1 1 d . . .
H11B H -0.0920 0.6147 -0.0448 0.080 Uiso 1 1 calc R . .
C35B C -0.0172(11) 0.5787(4) -0.0075(6) 0.060 Uani 1 1 d . . .
C36B C 0.0332(11) 0.5636(5) -0.0480(6) 0.076 Uani 1 1 d . . .
H36B H 0.0206 0.5732 -0.0775 0.080 Uiso 1 1 calc R . .
C37B C 0.1003(12) 0.5342(5) -0.0389(7) 0.082 Uani 1 1 d . . .
H37B H 0.1325 0.5227 -0.0638 0.080 Uiso 1 1 calc R . .
C38B C 0.1241(12) 0.5202(5) 0.0036(7) 0.072 Uani 1 1 d . . .
C39B C 0.0828(12) 0.5351(5) 0.0404(7) 0.081 Uani 1 1 d . . .
H39B H 0.1004 0.5261 0.0698 0.080 Uiso 1 1 calc R . .
C40B C 0.0126(13) 0.5644(5) 0.0338(6) 0.081 Uani 1 1 d . . .
H40B H -0.0167 0.5753 0.0598 0.080 Uiso 1 1 calc R . .
N12B N 0.1972(10) 0.4878(4) 0.0098(8) 0.108 Uani 1 1 d . . .
O11B O 0.2195(11) 0.4765(5) 0.0446(5) 0.132 Uani 1 1 d . . .
O12B O 0.2366(11) 0.4766(4) -0.0274(5) 0.128 Uani 1 1 d . . .
O13B O -0.2542(7) 0.5821(3) 0.1162(3) 0.061 Uani 1 1 d . . .
S1 S -0.2388(3) 0.32799(11) 0.42808(15) 0.055 Uiso 1 1 d . . .
O13 O -0.2639(6) 0.3673(3) 0.4190(4) 0.059 Uiso 1 1 d . . .
O14 O -0.3239(7) 0.3026(3) 0.4275(4) 0.065 Uiso 1 1 d . . .
O15 O -0.1539(7) 0.3149(3) 0.4054(4) 0.078 Uiso 1 1 d . . .
C42 C -0.1992(12) 0.3300(5) 0.4840(7) 0.077 Uiso 1 1 d . . .
F1 F -0.1772(7) 0.2944(3) 0.5023(4) 0.092 Uiso 1 1 d . . .
F2 F -0.1091(9) 0.3488(3) 0.4906(5) 0.121 Uiso 1 1 d . . .
F3 F -0.2652(9) 0.3437(4) 0.5116(5) 0.133 Uiso 1 1 d . . .
S2 S 0.2272(3) 0.19944(14) 0.32432(18) 0.073 Uiso 1 1 d . . .
O16 O 0.2542(7) 0.1611(3) 0.3338(4) 0.076 Uiso 1 1 d . . .
O17 O 0.1502(8) 0.2158(3) 0.3486(4) 0.081 Uiso 1 1 d . . .
O18 O 0.3180(8) 0.2244(4) 0.3239(5) 0.097 Uiso 1 1 d . . .
C43 C 0.181(2) 0.1974(8) 0.2703(10) 0.136 Uiso 1 1 d . . .
F4 F 0.1701(8) 0.2331(4) 0.2491(4) 0.121 Uiso 1 1 d . . .
F5 F 0.2454(11) 0.1832(5) 0.2402(6) 0.160 Uiso 1 1 d . . .
F6 F 0.0966(13) 0.1804(5) 0.2613(7) 0.199 Uiso 1 1 d . . .
S3 S 0.2024(3) 0.15703(14) 0.76990(18) 0.074 Uiso 1 1 d . . .
O19 O 0.3079(7) 0.1497(3) 0.7674(4) 0.078 Uiso 1 1 d . . .
O20 O 0.1432(9) 0.1248(4) 0.7820(5) 0.099 Uiso 1 1 d . . .
O21 O 0.1797(10) 0.1893(4) 0.7955(5) 0.119 Uiso 1 1 d . . .
C44 C 0.1702(18) 0.1675(8) 0.7146(10) 0.126 Uiso 1 1 d . . .
F7 F 0.2046(11) 0.1933(5) 0.6952(6) 0.174 Uiso 1 1 d . . .
F8 F 0.0643(10) 0.1720(4) 0.7099(5) 0.155 Uiso 1 1 d . . .
F9 F 0.1833(12) 0.1389(5) 0.6855(6) 0.182 Uiso 1 1 d . . .
S4 S -0.7579(4) 0.69590(17) 0.0275(2) 0.096 Uiso 1 1 d D . .
O22 O -0.8264(8) 0.7167(3) 0.0544(4) 0.085 Uiso 1 1 d . . .
O23 O -0.7330(13) 0.6584(6) 0.0417(7) 0.171 Uiso 1 1 d . . .
O24 O -0.6617(10) 0.7160(5) 0.0205(6) 0.129 Uiso 1 1 d . . .
C45 C -0.8084(16) 0.6944(6) -0.0289(6) 0.150 Uiso 1 1 d D . .
F10 F -0.8926(11) 0.6731(5) -0.0274(6) 0.167 Uiso 1 1 d D . .
F11 F -0.7546(10) 0.6763(5) -0.0587(6) 0.165 Uiso 1 1 d D . .
F12 F -0.8280(12) 0.7285(5) -0.0434(6) 0.188 Uiso 1 1 d D . .
S5 S -0.0915(4) 0.64831(16) -0.1490(2) 0.089 Uiso 1 1 d D . .
O25 O -0.1683(9) 0.6765(4) -0.1600(5) 0.103 Uiso 1 1 d . . .
O26 O -0.0938(10) 0.6388(4) -0.0996(6) 0.120 Uiso 1 1 d . . .
O27 O -0.0845(11) 0.6160(5) -0.1775(6) 0.131 Uiso 1 1 d . . .
C46 C 0.0323(16) 0.6698(7) -0.1526(11) 0.308 Uiso 1 1 d D . .
F13 F 0.0422(17) 0.6823(8) -0.1952(9) 0.284 Uiso 1 1 d D . .
F14 F 0.0981(14) 0.6439(6) -0.1409(7) 0.224 Uiso 1 1 d D . .
F15 F 0.0287(16) 0.7015(7) -0.1282(8) 0.266 Uiso 1 1 d D . .
S6 S 0.0761(8) 0.3368(3) 0.6024(4) 0.199 Uiso 1 1 d D . .
O28 O 0.1316(11) 0.3603(5) 0.5680(6) 0.133 Uiso 1 1 d . . .
O29 O 0.1382(15) 0.3344(6) 0.6488(8) 0.197 Uiso 1 1 d . . .
O30 O -0.0424(18) 0.3442(7) 0.6114(9) 0.233 Uiso 1 1 d . . .
C47 C 0.092(3) 0.2876(7) 0.5860(11) 0.379 Uiso 1 1 d D . .
F16 F 0.0491(14) 0.2846(6) 0.5444(8) 0.234 Uiso 1 1 d D . .
F17 F 0.187(2) 0.2833(9) 0.5723(10) 0.326 Uiso 1 1 d D . .
F18 F 0.070(3) 0.2598(12) 0.6155(14) 0.515 Uiso 1 1 d D . .
C48 C -0.286(2) 0.7504(10) -0.1178(11) 0.190 Uiso 1 1 d . . .
O31 O -0.2756(9) 0.7113(4) -0.0994(5) 0.114 Uiso 1 1 d . . .
C49 C 0.0181(18) 0.7182(8) 0.2814(10) 0.147 Uiso 1 1 d . . .
O32 O -0.0500(13) 0.6865(6) 0.2764(7) 0.172 Uiso 1 1 d . . .
C50 C -0.2324(12) 0.4455(5) 0.3407(7) 0.083 Uiso 1 1 d . . .
O33 O -0.1594(7) 0.4168(3) 0.3584(4) 0.077 Uiso 1 1 d . . .
C51 C 0.3128(14) 0.4269(6) 0.1278(7) 0.103 Uiso 1 1 d . . .
O34 O 0.3899(8) 0.4021(4) 0.1440(5) 0.091 Uiso 1 1 d . . .
C52 C -0.5205(14) 0.6686(6) -0.0869(7) 0.100 Uiso 1 1 d . . .
O35 O -0.4138(9) 0.6560(3) -0.0860(5) 0.092 Uiso 1 1 d . . .
C53 C 0.3629(15) 0.6090(7) 0.1197(8) 0.117 Uiso 1 1 d . . .
O36 O 0.2636(15) 0.5786(8) 0.1079(9) 0.235 Uiso 1 1 d . . .
C54 C 0.418(2) 0.6194(8) 0.3828(11) 0.162 Uiso 1 1 d . . .
O37 O 0.321(2) 0.6295(8) 0.3727(10) 0.259 Uiso 1 1 d . . .
C55 C 0.331(3) 0.4090(12) 0.6176(14) 0.225 Uiso 1 1 d . . .
O38 O 0.3226(19) 0.3767(8) 0.5820(10) 0.260 Uiso 1 1 d . . .
C56 C -0.392(3) 0.7056(15) 0.3267(18) 0.308 Uiso 1 1 d . . .
O39 O -0.3387(11) 0.6765(5) 0.3169(6) 0.137 Uiso 1 1 d . . .
C57 C 0.479(2) 0.3095(11) 0.5503(13) 0.213 Uiso 1 1 d . . .
O40 O 0.4601(12) 0.3478(5) 0.5373(6) 0.147 Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O4A Lu1A O7A 83.5(3) . . ?
O4A Lu1A O10A 141.5(4) . . ?
O7A Lu1A O10A 85.1(3) . . ?
O4A Lu1A O13A 71.4(3) . . ?
O7A Lu1A O13A 70.1(3) . . ?
O10A Lu1A O13A 70.2(3) . . ?
O4A Lu1A O1A 84.4(3) . . ?
O7A Lu1A O1A 142.0(3) . . ?
O10A Lu1A O1A 82.3(3) . . ?
O13A Lu1A O1A 71.9(3) . . ?
O4A Lu1A N3A 73.8(4) . . ?
O7A Lu1A N3A 66.7(3) . . ?
O10A Lu1A N3A 133.2(4) . . ?
O13A Lu1A N3A 126.5(3) . . ?
O1A Lu1A N3A 142.0(4) . . ?
O4A Lu1A N2A 67.1(4) . . ?
O7A Lu1A N2A 132.1(3) . . ?
O10A Lu1A N2A 140.7(3) . . ?
O13A Lu1A N2A 127.8(4) . . ?
O1A Lu1A N2A 73.9(3) . . ?
N3A Lu1A N2A 69.1(4) . . ?
O4A Lu1A N4A 142.2(3) . . ?
O7A Lu1A N4A 72.3(3) . . ?
O10A Lu1A N4A 65.9(4) . . ?
O13A Lu1A N4A 123.4(4) . . ?
O1A Lu1A N4A 132.0(3) . . ?
N3A Lu1A N4A 70.2(4) . . ?
N2A Lu1A N4A 108.8(4) . . ?
O4A Lu1A N1A 134.0(4) . . ?
O7A Lu1A N1A 140.5(4) . . ?
O10A Lu1A N1A 71.6(4) . . ?
O13A Lu1A N1A 126.5(3) . . ?
O1A Lu1A N1A 67.1(3) . . ?
N3A Lu1A N1A 106.9(4) . . ?
N2A Lu1A N1A 70.5(4) . . ?
N4A Lu1A N1A 69.2(4) . . ?
C8A N1A C1A 107.3(12) . . ?
C8A N1A C9A 110.3(11) . . ?
C1A N1A C9A 108.6(12) . . ?
C8A N1A Lu1A 112.4(8) . . ?
C1A N1A Lu1A 111.5(8) . . ?
C9A N1A Lu1A 106.6(8) . . ?
N1A C1A C2A 113.1(12) . . ?
N2A C2A C1A 108.3(11) . . ?
C17A N2A C3A 110.1(11) . . ?
C17A N2A C2A 107.0(11) . . ?
C3A N2A C2A 106.7(10) . . ?
C17A N2A Lu1A 109.2(9) . . ?
C3A N2A Lu1A 111.6(9) . . ?
C2A N2A Lu1A 112.2(8) . . ?
N2A C3A C4A 111.9(11) . . ?
N3A C4A C3A 109.2(11) . . ?
C5A N3A C4A 108.2(12) . . ?
C5A N3A C25A 107.9(12) . . ?
C4A N3A C25A 108.3(10) . . ?
C5A N3A Lu1A 111.9(8) . . ?
C4A N3A Lu1A 113.8(8) . . ?
C25A N3A Lu1A 106.5(8) . . ?
N3A C5A C6A 114.2(12) . . ?
C5A C6A N4A 112.9(13) . . ?
C33A N4A C7A 111.2(12) . . ?
C33A N4A C6A 111.6(11) . . ?
C7A N4A C6A 107.9(11) . . ?
C33A N4A Lu1A 106.8(8) . . ?
C7A N4A Lu1A 110.6(9) . . ?
C6A N4A Lu1A 108.7(9) . . ?
N4A C7A C8A 113.8(12) . . ?
N1A C8A C7A 111.5(12) . . ?
C10A C9A N1A 112.3(11) . . ?
O1A C10A N5A 121.3(13) . . ?
O1A C10A C9A 121.9(13) . . ?
N5A C10A C9A 116.7(11) . . ?
C10A O1A Lu1A 121.2(9) . . ?
C10A N5A C11A 131.2(11) . . ?
C16A C11A N5A 119.4(12) . . ?
C16A C11A C12A 117.9(14) . . ?
N5A C11A C12A 122.6(13) . . ?
C13A C12A C11A 118.6(14) . . ?
C12A C13A C14A 120.6(15) . . ?
C15A C14A C13A 120.4(17) . . ?
C15A C14A N6A 119.4(14) . . ?
C13A C14A N6A 120.2(14) . . ?
C16A C15A C14A 120.3(15) . . ?
C15A C16A C11A 122.1(14) . . ?
O3A N6A O2A 121.4(16) . . ?
O3A N6A C14A 120.5(14) . . ?
O2A N6A C14A 118.0(13) . . ?
N2A C17A C18A 110.6(13) . . ?
O4A C18A N7A 122.7(13) . . ?
O4A C18A C17A 119.4(14) . . ?
N7A C18A C17A 117.8(15) . . ?
C18A O4A Lu1A 123.6(9) . . ?
C18A N7A C19A 127.3(14) . . ?
C24A C19A C20A 123.6(15) . . ?
C24A C19A N7A 124.0(15) . . ?
C20A C19A N7A 112.4(15) . . ?
C19A C20A C21A 115.9(16) . . ?
C22A C21A C20A 120.1(16) . . ?
C21A C22A C23A 122.9(16) . . ?
C21A C22A N8A 120.4(16) . . ?
C23A C22A N8A 116.7(16) . . ?
C24A C23A C22A 118.0(17) . . ?
C19A C24A C23A 119.1(17) . . ?
O5A N8A O6A 122.8(16) . . ?
O5A N8A C22A 116.3(16) . . ?
O6A N8A C22A 120.4(16) . . ?
C26A C25A N3A 111.5(11) . . ?
O7A C26A N9A 124.0(13) . . ?
O7A C26A C25A 115.3(11) . . ?
N9A C26A C25A 120.6(11) . . ?
C26A O7A Lu1A 126.7(9) . . ?
C26A N9A C27A 131.8(12) . . ?
N9A C27A C32A 119.6(13) . . ?
N9A C27A C28A 124.1(14) . . ?
C32A C27A C28A 116.3(15) . . ?
C29A C28A C27A 119.7(14) . . ?
C30A C29A C28A 119.8(14) . . ?
C29A C30A C31A 122.7(15) . . ?
C29A C30A N10A 118.1(16) . . ?
C31A C30A N10A 119.2(15) . . ?
C32A C31A C30A 116.9(14) . . ?
C31A C32A C27A 124.6(14) . . ?
O8A N10A O9A 128.1(16) . . ?
O8A N10A C30A 116.7(16) . . ?
O9A N10A C30A 114.9(16) . . ?
N4A C33A C34A 111.4(13) . . ?
O10A C34A N11A 123.5(14) . . ?
O10A C34A C33A 117.7(14) . . ?
N11A C34A C33A 118.7(16) . . ?
C34A O10A Lu1A 124.9(9) . . ?
C34A N11A C35A 129.3(14) . . ?
C40A C35A C36A 124.3(14) . . ?
C40A C35A N11A 122.3(14) . . ?
C36A C35A N11A 113.1(14) . . ?
C35A C36A C37A 116.0(16) . . ?
C38A C37A C36A 118.0(16) . . ?
C39A C38A C37A 123.0(16) . . ?
C39A C38A N12A 124(2) . . ?
C37A C38A N12A 113.2(17) . . ?
C38A C39A C40A 120.8(18) . . ?
C35A C40A C39A 117.3(15) . . ?
O12A N12A O11A 126.6(16) . . ?
O12A N12A C38A 121(2) . . ?
O11A N12A C38A 112.1(18) . . ?
C41A O13A Lu1A 134.1(8) . . ?
O4B Lu1B O10B 139.9(4) . . ?
O4B Lu1B O1B 84.4(4) . . ?
O10B Lu1B O1B 82.3(4) . . ?
O4B Lu1B O7B 83.1(4) . . ?
O10B Lu1B O7B 83.2(4) . . ?
O1B Lu1B O7B 140.0(4) . . ?
O4B Lu1B O13B 69.3(4) . . ?
O10B Lu1B O13B 70.6(3) . . ?
O1B Lu1B O13B 71.4(3) . . ?
O7B Lu1B O13B 68.6(3) . . ?
O4B Lu1B N3B 74.6(4) . . ?
O10B Lu1B N3B 132.4(4) . . ?
O1B Lu1B N3B 143.4(4) . . ?
O7B Lu1B N3B 67.4(4) . . ?
O13B Lu1B N3B 125.3(4) . . ?
O4B Lu1B N2B 67.1(5) . . ?
O10B Lu1B N2B 142.1(4) . . ?
O1B Lu1B N2B 73.8(4) . . ?
O7B Lu1B N2B 133.3(4) . . ?
O13B Lu1B N2B 125.8(4) . . ?
N3B Lu1B N2B 70.5(4) . . ?
O4B Lu1B N4B 142.2(4) . . ?
O10B Lu1B N4B 67.3(4) . . ?
O1B Lu1B N4B 131.8(3) . . ?
O7B Lu1B N4B 74.1(4) . . ?
O13B Lu1B N4B 126.0(4) . . ?
N3B Lu1B N4B 69.0(4) . . ?
N2B Lu1B N4B 108.2(4) . . ?
O4B Lu1B N1B 133.9(4) . . ?
O10B Lu1B N1B 72.7(4) . . ?
O1B Lu1B N1B 66.3(4) . . ?
O7B Lu1B N1B 141.7(4) . . ?
O13B Lu1B N1B 126.5(3) . . ?
N3B Lu1B N1B 108.2(4) . . ?
N2B Lu1B N1B 70.8(4) . . ?
N4B Lu1B N1B 69.3(4) . . ?
C8B N1B C9B 110.9(11) . . ?
C8B N1B C1B 106.4(12) . . ?
C9B N1B C1B 109.9(11) . . ?
C8B N1B Lu1B 111.0(8) . . ?
C9B N1B Lu1B 108.7(8) . . ?
C1B N1B Lu1B 109.9(8) . . ?
C2B C1B N1B 112.4(12) . . ?
C1B C2B N2B 110.1(13) . . ?
C3B N2B C17B 109.4(13) . . ?
C3B N2B C2B 107.4(12) . . ?
C17B N2B C2B 110.2(12) . . ?
C3B N2B Lu1B 112.2(10) . . ?
C17B N2B Lu1B 106.9(9) . . ?
C2B N2B Lu1B 110.9(9) . . ?
N2B C3B C4B 113.0(14) . . ?
N3B C4B C3B 112.1(13) . . ?
C5B N3B C4B 107.9(14) . . ?
C5B N3B C25B 110.0(13) . . ?
C4B N3B C25B 107.0(13) . . ?
C5B N3B Lu1B 115.0(10) . . ?
C4B N3B Lu1B 110.1(9) . . ?
C25B N3B Lu1B 106.7(9) . . ?
N3B C5B C6B 113.5(14) . . ?
N4B C6B C5B 110.8(13) . . ?
C7B N4B C33B 111.7(12) . . ?
C7B N4B C6B 109.2(11) . . ?
C33B N4B C6B 109.4(11) . . ?
C7B N4B Lu1B 109.7(9) . . ?
C33B N4B Lu1B 106.1(9) . . ?
C6B N4B Lu1B 110.7(9) . . ?
N4B C7B C8B 114.6(12) . . ?
N1B C8B C7B 112.8(12) . . ?
N1B C9B C10B 109.7(11) . . ?
O1B C10B N5B 123.0(15) . . ?
O1B C10B C9B 119.8(12) . . ?
N5B C10B C9B 117.2(12) . . ?
C10B O1B Lu1B 123.5(10) . . ?
C10B N5B C11B 131.4(12) . . ?
C16B C11B C12B 121.8(16) . . ?
C16B C11B N5B 117.2(13) . . ?
C12B C11B N5B 121.0(13) . . ?
C13B C12B C11B 117.7(15) . . ?
C14B C13B C12B 117.9(16) . . ?
C13B C14B C15B 124.9(17) . . ?
C13B C14B N6B 117.9(16) . . ?
C15B C14B N6B 117.0(16) . . ?
C16B C15B C14B 116.5(16) . . ?
C15B C16B C11B 120.8(15) . . ?
O2B N6B O3B 125.9(19) . . ?
O2B N6B C14B 117.4(17) . . ?
O3B N6B C14B 116.7(17) . . ?
C18B C17B N2B 110.8(14) . . ?
O4B C18B N7B 122.6(16) . . ?
O4B C18B C17B 122.5(16) . . ?
N7B C18B C17B 114.9(17) . . ?
C18B O4B Lu1B 123.3(11) . . ?
C18B N7B C19B 123.5(16) . . ?
C20B C19B C24B 124(2) . . ?
C20B C19B N7B 111(2) . . ?
C24B C19B N7B 124.4(16) . . ?
C21B C20B C19B 121(2) . . ?
C20B C21B C22B 120(2) . . ?
C21B C22B C23B 119.3(18) . . ?
C21B C22B N8B 122.4(19) . . ?
C23B C22B N8B 118(2) . . ?
C22B C23B C24B 125(2) . . ?
C19B C24B C23B 111(2) . . ?
O5B N8B O6B 122.3(19) . . ?
O5B N8B C22B 119(2) . . ?
O6B N8B C22B 118.9(18) . . ?
C26B C25B N3B 107.7(12) . . ?
O7B C26B N9B 121.4(19) . . ?
O7B C26B C25B 120.2(15) . . ?
N9B C26B C25B 118.4(13) . . ?
C26B O7B Lu1B 122.5(12) . . ?
C26B N9B C27B 130.2(16) . . ?
C28B C27B N9B 123.8(16) . . ?
C28B C27B C32B 121(2) . . ?
N9B C27B C32B 115(2) . . ?
C29B C28B C27B 117.1(17) . . ?
C28B C29B C30B 126(3) . . ?
C31B C30B C29B 116(3) . . ?
C31B C30B N10B 118(2) . . ?
C29B C30B N10B 125(3) . . ?
C30B C31B C32B 127(3) . . ?
C31B C32B C27B 112(2) . . ?
O8B N10B O9B 126(3) . . ?
O8B N10B C30B 113(2) . . ?
O9B N10B C30B 112(2) . . ?
C34B C33B N4B 109.7(13) . . ?
O10B C34B N11B 124.5(14) . . ?
O10B C34B C33B 120.6(14) . . ?
N11B C34B C33B 114.9(15) . . ?
C34B O10B Lu1B 124.3(10) . . ?
C34B N11B C35B 126.0(15) . . ?
C40B C35B N11B 128.2(16) . . ?
C40B C35B C36B 117.7(14) . . ?
N11B C35B C36B 114.0(15) . . ?
C37B C36B C35B 114.0(17) . . ?
C38B C37B C36B 125.1(18) . . ?
C39B C38B C37B 121.1(18) . . ?
C39B C38B N12B 117.9(18) . . ?
C37B C38B N12B 121.0(19) . . ?
C38B C39B C40B 117.0(19) . . ?
C35B C40B C39B 124.9(17) . . ?
O11B N12B O12B 124.5(16) . . ?
O11B N12B C38B 121.9(19) . . ?
O12B N12B C38B 113.4(19) . . ?
O15 S1 O14 115.4(7) . . ?
O15 S1 O13 114.1(7) . . ?
O14 S1 O13 114.4(6) . . ?
O15 S1 C42 104.1(8) . . ?
O14 S1 C42 105.0(8) . . ?
O13 S1 C42 101.7(8) . . ?
F3 C42 F2 108.9(16) . . ?
F3 C42 F1 102.9(16) . . ?
F2 C42 F1 101.7(13) . . ?
F3 C42 S1 115.1(13) . . ?
F2 C42 S1 113.7(14) . . ?
F1 C42 S1 113.2(13) . . ?
O17 S2 O16 118.5(8) . . ?
O17 S2 O18 111.3(8) . . ?
O16 S2 O18 111.1(7) . . ?
O17 S2 C43 104.6(11) . . ?
O16 S2 C43 103.3(11) . . ?
O18 S2 C43 106.9(11) . . ?
F6 C43 F5 104(2) . . ?
F6 C43 F4 104(2) . . ?
F5 C43 F4 96(2) . . ?
F6 C43 S2 120(2) . . ?
F5 C43 S2 115.0(19) . . ?
F4 C43 S2 114.5(19) . . ?
O21 S3 O19 113.3(8) . . ?
O21 S3 O20 112.4(9) . . ?
O19 S3 O20 114.5(7) . . ?
O21 S3 C44 107.0(12) . . ?
O19 S3 C44 102.3(10) . . ?
O20 S3 C44 106.3(11) . . ?
F7 C44 F9 102(3) . . ?
F7 C44 F8 105(2) . . ?
F9 C44 F8 99(2) . . ?
F7 C44 S3 123(2) . . ?
F9 C44 S3 115(2) . . ?
F8 C44 S3 110.0(18) . . ?
O23 S4 O22 117.1(11) . . ?
O23 S4 O24 106.8(10) . . ?
O22 S4 O24 113.3(9) . . ?
O23 S4 C45 109.3(12) . . ?
O22 S4 C45 108.0(9) . . ?
O24 S4 C45 101.1(10) . . ?
F12 C45 F11 109.2(19) . . ?
F12 C45 F10 111.4(19) . . ?
F11 C45 F10 102.4(17) . . ?
F12 C45 S4 110.6(16) . . ?
F11 C45 S4 116.5(16) . . ?
F10 C45 S4 106.4(14) . . ?
O27 S5 O25 117.6(9) . . ?
O27 S5 O26 114.1(10) . . ?
O25 S5 O26 110.1(9) . . ?
O27 S5 C46 103.1(12) . . ?
O25 S5 C46 109.5(10) . . ?
O26 S5 C46 100.7(12) . . ?
F14 C46 F15 118(3) . . ?
F14 C46 F13 114(3) . . ?
F15 C46 F13 104(2) . . ?
F14 C46 S5 107.2(17) . . ?
F15 C46 S5 105.8(19) . . ?
F13 C46 S5 107(2) . . ?
O28 S6 O29 111.2(12) . . ?
O28 S6 O30 120.5(13) . . ?
O29 S6 O30 110.7(15) . . ?
O28 S6 C47 106.2(15) . . ?
O29 S6 C47 97.1(14) . . ?
O30 S6 C47 108.3(16) . . ?
F17 C47 F18 109(3) . . ?
F17 C47 F16 95(2) . . ?
F18 C47 F16 117(3) . . ?
F17 C47 S6 108(2) . . ?
F18 C47 S6 119(3) . . ?
F16 C47 S6 106(2) . . ?
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
Lu1A O4A 2.287(10) . ?
Lu1A O7A 2.307(8) . ?
Lu1A O10A 2.313(10) . ?
Lu1A O13A 2.347(9) . ?
Lu1A O1A 2.364(9) . ?
Lu1A N3A 2.546(10) . ?
Lu1A N2A 2.564(12) . ?
Lu1A N4A 2.578(13) . ?
Lu1A N1A 2.580(10) . ?
N1A C8A 1.478(18) . ?
N1A C1A 1.492(18) . ?
N1A C9A 1.498(16) . ?
C1A C2A 1.57(2) . ?
C2A N2A 1.547(15) . ?
N2A C17A 1.433(17) . ?
N2A C3A 1.478(16) . ?
C3A C4A 1.541(17) . ?
C4A N3A 1.477(17) . ?
N3A C5A 1.428(18) . ?
N3A C25A 1.506(16) . ?
C5A C6A 1.49(2) . ?
C6A N4A 1.502(15) . ?
N4A C33A 1.468(18) . ?
N4A C7A 1.488(17) . ?
C7A C8A 1.490(18) . ?
C9A C10A 1.436(19) . ?
C10A O1A 1.252(13) . ?
C10A N5A 1.332(16) . ?
N5A C11A 1.401(17) . ?
C11A C16A 1.383(17) . ?
C11A C12A 1.411(17) . ?
C12A C13A 1.36(2) . ?
C13A C14A 1.384(19) . ?
C14A C15A 1.336(19) . ?
C14A N6A 1.47(2) . ?
C15A C16A 1.33(2) . ?
N6A O3A 1.172(15) . ?
N6A O2A 1.241(15) . ?
C17A C18A 1.524(18) . ?
C18A O4A 1.253(17) . ?
C18A N7A 1.358(18) . ?
N7A C19A 1.413(17) . ?
C19A C24A 1.36(2) . ?
C19A C20A 1.39(2) . ?
C20A C21A 1.45(2) . ?
C21A C22A 1.33(2) . ?
C22A C23A 1.40(2) . ?
C22A N8A 1.458(19) . ?
C23A C24A 1.40(2) . ?
N8A O5A 1.201(17) . ?
N8A O6A 1.214(17) . ?
C25A C26A 1.487(19) . ?
C26A O7A 1.251(13) . ?
C26A N9A 1.301(16) . ?
N9A C27A 1.382(17) . ?
C27A C32A 1.391(18) . ?
C27A C28A 1.403(19) . ?
C28A C29A 1.39(2) . ?
C29A C30A 1.353(19) . ?
C30A C31A 1.36(2) . ?
C30A N10A 1.488(19) . ?
C31A C32A 1.34(2) . ?
N10A O8A 1.208(16) . ?
N10A O9A 1.225(16) . ?
C33A C34A 1.469(19) . ?
C34A O10A 1.253(17) . ?
C34A N11A 1.287(18) . ?
N11A C35A 1.476(17) . ?
C35A C40A 1.36(2) . ?
C35A C36A 1.39(2) . ?
C36A C37A 1.434(19) . ?
C37A C38A 1.39(2) . ?
C38A C39A 1.33(2) . ?
C38A N12A 1.47(2) . ?
C39A C40A 1.387(18) . ?
N12A O12A 1.21(2) . ?
N12A O11A 1.27(2) . ?
O13A C41A 1.408(16) . ?
Lu1B O4B 2.275(11) . ?
Lu1B O10B 2.303(10) . ?
Lu1B O1B 2.320(9) . ?
Lu1B O7B 2.341(9) . ?
Lu1B O13B 2.368(10) . ?
Lu1B N3B 2.541(12) . ?
Lu1B N2B 2.553(12) . ?
Lu1B N4B 2.564(13) . ?
Lu1B N1B 2.573(10) . ?
N1B C8B 1.452(18) . ?
N1B C9B 1.467(16) . ?
N1B C1B 1.520(19) . ?
C1B C2B 1.51(2) . ?
C2B N2B 1.528(16) . ?
N2B C3B 1.396(18) . ?
N2B C17B 1.490(19) . ?
C3B C4B 1.55(2) . ?
C4B N3B 1.49(2) . ?
N3B C5B 1.393(19) . ?
N3B C25B 1.542(19) . ?
C5B C6B 1.52(2) . ?
C6B N4B 1.519(16) . ?
N4B C7B 1.442(17) . ?
N4B C33B 1.512(18) . ?
C7B C8B 1.471(17) . ?
C9B C10B 1.48(2) . ?
C10B O1B 1.265(14) . ?
C10B N5B 1.321(17) . ?
N5B C11B 1.465(19) . ?
C11B C16B 1.341(18) . ?
C11B C12B 1.389(18) . ?
C12B C13B 1.36(2) . ?
C13B C14B 1.33(2) . ?
C14B C15B 1.38(2) . ?
C14B N6B 1.51(2) . ?
C15B C16B 1.32(2) . ?
N6B O2B 1.224(19) . ?
N6B O3B 1.259(18) . ?
C17B C18B 1.44(2) . ?
C18B O4B 1.206(19) . ?
C18B N7B 1.39(2) . ?
N7B C19B 1.49(2) . ?
C19B C20B 1.41(2) . ?
C19B C24B 1.42(3) . ?
C20B C21B 1.37(2) . ?
C21B C22B 1.37(3) . ?
C22B C23B 1.39(2) . ?
C22B N8B 1.42(2) . ?
C23B C24B 1.44(2) . ?
N8B O5B 1.191(19) . ?
N8B O6B 1.25(2) . ?
C25B C26B 1.49(2) . ?
C26B O7B 1.250(16) . ?
C26B N9B 1.32(2) . ?
N9B C27B 1.47(2) . ?
C27B C28B 1.38(3) . ?
C27B C32B 1.51(3) . ?
C28B C29B 1.32(2) . ?
C29B C30B 1.38(2) . ?
C30B C31B 1.30(4) . ?
C30B N10B 1.41(3) . ?
C31B C32B 1.39(3) . ?
N10B O8B 1.24(3) . ?
N10B O9B 1.30(2) . ?
C33B C34B 1.482(19) . ?
C34B O10B 1.202(17) . ?
C34B N11B 1.357(18) . ?
N11B C35B 1.374(17) . ?
C35B C40B 1.37(2) . ?
C35B C36B 1.48(2) . ?
C36B C37B 1.38(2) . ?
C37B C38B 1.38(2) . ?
C38B C39B 1.34(2) . ?
C38B N12B 1.50(2) . ?
C39B C40B 1.40(2) . ?
N12B O11B 1.14(2) . ?
N12B O12B 1.29(2) . ?
S1 O15 1.399(11) . ?
S1 O14 1.436(10) . ?
S1 O13 1.444(11) . ?
S1 C42 1.730(19) . ?
C42 F3 1.302(19) . ?
C42 F2 1.374(18) . ?
C42 F1 1.389(19) . ?
S2 O17 1.384(11) . ?
S2 O16 1.420(11) . ?
S2 O18 1.489(12) . ?
S2 C43 1.70(3) . ?
C43 F6 1.29(3) . ?
C43 F5 1.34(3) . ?
C43 F4 1.41(3) . ?
S3 O21 1.399(15) . ?
S3 O19 1.422(10) . ?
S3 O20 1.427(13) . ?
S3 C44 1.73(3) . ?
C44 F7 1.17(3) . ?
C44 F9 1.33(3) . ?
C44 F8 1.42(2) . ?
S4 O23 1.419(19) . ?
S4 O22 1.422(12) . ?
S4 O24 1.475(14) . ?
S4 C45 1.788(16) . ?
C45 F12 1.296(16) . ?
C45 F11 1.312(16) . ?
C45 F10 1.344(16) . ?
S5 O27 1.419(16) . ?
S5 O25 1.451(13) . ?
S5 O26 1.502(16) . ?
S5 C46 1.811(19) . ?
C46 F14 1.301(18) . ?
C46 F15 1.328(19) . ?
C46 F13 1.345(19) . ?
S6 O28 1.516(18) . ?
S6 O29 1.59(2) . ?
S6 O30 1.62(2) . ?
S6 C47 1.806(19) . ?
C47 F17 1.34(2) . ?
C47 F18 1.34(2) . ?
C47 F16 1.35(2) . ?
C48 O31 1.49(3) . ?
C49 O32 1.44(3) . ?
C50 O33 1.485(19) . ?
C51 O34 1.42(2) . ?
C52 O35 1.48(2) . ?
C53 O36 1.72(3) . ?
C54 O37 1.36(3) . ?
C55 O38 1.55(4) . ?
C56 O39 1.28(5) . ?
C57 O40 1.42(4) . ?
