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#$Date: 2021-07-08 11:10:40 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564041.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_1564041
loop_
_publ_author_name
'Taydakov, Ilya V.'
'Korshunov, Vladislav M.'
'Belousov, Yuriy A.'
'Nelyubina, Yulia V.'
'Marchetti, Fabio'
'Pettinari, Riccardo'
'Pettinari, Claudio'
_publ_section_title
;
 Synthesis, crystal structure and photophysical properties of mixed-ligand
 lanthanide complexes with 1,3-diketonates bearing pyrazole moieties and
 1,10-phenanthroline
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119922
_journal_paper_doi               10.1016/j.ica.2020.119922
_journal_volume                  513
_journal_year                    2020
_chemical_formula_moiety         'C51 H53 Lu N14 O6, 3(C6 H6)'
_chemical_formula_sum            'C69 H71 Lu N14 O6'
_chemical_formula_weight         1367.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.4600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0434(7)
_cell_length_b                   20.1747(11)
_cell_length_c                   27.3239(16)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.20
_cell_volume                     6582.7(7)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.705
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.289
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         15878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0355P)²+9.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12034
_reflns_number_total             15878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-513-119922.CIF
_cod_data_source_block           III
_cod_database_code               1564041
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C15(H15), C20(H20), C11A(H11A), C15A(H15A), C20A(H20A), C11B(H11B), C15B(H15B),
  C20B(H20B), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S),
 C7S(H7S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S), C13S(H13S),
 C14S(H14S), C15S(H15S), C16S(H16S), C17S(H17S), C18S(H18S)
2.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C7S(C8S,C9S,C10S,C11S,C12S), C13S(C14S,C15S,C16S,
 C17S,C18S)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C22A(H22D,H22E,H22F),
 C23A(H23D,H23E,H23F), C17B(H17G,H17H,H17I), C18B(H18G,H18H,H18I), C22B(H22G,
 H22H,H22I), C23B(H23G,H23H,H23I)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.30655(2) 0.38418(2) 0.22788(2) 0.01644(5) Uani 1 1 d . . . . .
N1 N 0.3650(3) 0.26486(15) 0.21641(11) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.4069(3) 0.24428(19) 0.17677(15) 0.0249(9) Uani 1 1 d . . . . .
H2 H 0.4218 0.2761 0.1528 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4302(3) 0.1779(2) 0.16852(16) 0.0287(9) Uani 1 1 d . . . . .
H3 H 0.4611 0.1653 0.1396 0.034 Uiso 1 1 calc R . . . .
C4B C 0.3420(3) 0.21883(18) 0.24988(14) 0.0204(8) Uani 1 1 d . . . . .
C4A C 0.3614(3) 0.15049(19) 0.24398(16) 0.0272(9) Uani 1 1 d . . . . .
C4 C 0.4086(4) 0.13081(19) 0.20199(17) 0.0321(10) Uani 1 1 d . . . . .
H4 H 0.4252 0.0855 0.1969 0.038 Uiso 1 1 calc R . . . .
C5 C 0.3318(4) 0.10475(19) 0.28024(17) 0.0346(10) Uani 1 1 d . . . . .
H5 H 0.3430 0.0586 0.2758 0.042 Uiso 1 1 calc R . . . .
C6B C 0.2981(3) 0.24110(18) 0.29345(14) 0.0211(8) Uani 1 1 d . . . . .
C6A C 0.2730(4) 0.1953(2) 0.32909(15) 0.0269(9) Uani 1 1 d . . . . .
C6 C 0.2882(4) 0.1259(2) 0.32050(17) 0.0344(10) Uani 1 1 d . . . . .
H6 H 0.2673 0.0945 0.3435 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2333(4) 0.2193(2) 0.37164(16) 0.0349(10) Uani 1 1 d . . . . .
H7 H 0.2142 0.1897 0.3963 0.042 Uiso 1 1 calc R . . . .
C8 C 0.2227(4) 0.2861(2) 0.37705(16) 0.0345(10) Uani 1 1 d . . . . .
H8 H 0.1978 0.3036 0.4060 0.041 Uiso 1 1 calc R . . . .
C9 C 0.2486(4) 0.3287(2) 0.33964(15) 0.0284(9) Uani 1 1 d . . . . .
H9 H 0.2398 0.3751 0.3439 0.034 Uiso 1 1 calc R . . . .
N10 N 0.2848(3) 0.30755(15) 0.29860(12) 0.0206(7) Uani 1 1 d . . . . .
O1 O 0.1441(2) 0.32452(13) 0.20760(10) 0.0227(6) Uani 1 1 d . . . . .
O2 O 0.2796(2) 0.38132(13) 0.14455(9) 0.0229(6) Uani 1 1 d . . . . .
N2 N -0.1943(3) 0.24027(18) 0.15298(15) 0.0343(9) Uani 1 1 d . . . . .
N3 N -0.1655(3) 0.22273(17) 0.20086(15) 0.0327(8) Uani 1 1 d . . . . .
N4 N 0.2812(3) 0.42131(18) -0.00327(12) 0.0302(8) Uani 1 1 d . . . . .
N5 N 0.2232(4) 0.3685(2) -0.02330(14) 0.0447(11) Uani 1 1 d . . . . .
C11 C 0.1188(3) 0.3163(2) 0.12052(15) 0.0258(9) Uani 1 1 d . . . . .
H11 H 0.0750 0.2957 0.0933 0.031 Uiso 1 1 calc R . . . .
C12 C 0.0879(3) 0.30634(18) 0.16764(15) 0.0206(8) Uani 1 1 d . . . . .
C13 C 0.2105(3) 0.35472(18) 0.11136(14) 0.0209(8) Uani 1 1 d . . . . .
C14 C -0.0213(3) 0.27438(18) 0.17076(15) 0.0219(8) Uani 1 1 d . . . . .
C15 C -0.1119(3) 0.2710(2) 0.13406(17) 0.0309(10) Uani 1 1 d . . . . .
H15 H -0.1148 0.2876 0.1014 0.037 Uiso 1 1 calc R . . . .
C16 C -0.0599(3) 0.24361(19) 0.21190(16) 0.0266(9) Uani 1 1 d . . . . .
C17 C -0.3078(4) 0.2273(3) 0.1298(2) 0.0568(16) Uani 1 1 d . . . . .
H17A H -0.3170 0.2443 0.0959 0.085 Uiso 1 1 calc GR . . . .
H17B H -0.3611 0.2494 0.1486 0.085 Uiso 1 1 calc GR . . . .
H17C H -0.3217 0.1794 0.1293 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.0024(4) 0.2281(2) 0.26162(17) 0.0375(11) Uani 1 1 d . . . . .
H18A H -0.0511 0.2173 0.2845 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.0469 0.2667 0.2740 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.0521 0.1902 0.2589 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.2272(3) 0.36863(19) 0.05963(14) 0.0227(8) Uani 1 1 d . . . . .
C20 C 0.2846(4) 0.4224(2) 0.04562(14) 0.0274(9) Uani 1 1 d . . . . .
H20 H 0.3209 0.4550 0.0671 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1895(4) 0.3363(3) 0.01466(18) 0.0447(13) Uani 1 1 d . . . . .
C22 C 0.3324(5) 0.4672(3) -0.03437(18) 0.0496(14) Uani 1 1 d . . . . .
H22A H 0.3703 0.5025 -0.0140 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.2745 0.4866 -0.0587 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.3870 0.4436 -0.0515 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.1224(7) 0.2740(4) 0.0049(2) 0.101(3) Uani 1 1 d . . . . .
H23A H 0.1241 0.2600 -0.0293 0.152 Uiso 1 1 calc GR . . . .
H23B H 0.0448 0.2822 0.0104 0.152 Uiso 1 1 calc GR . . . .
H23C H 0.1546 0.2390 0.0273 0.152 Uiso 1 1 calc GR . . . .
O1A O 0.1734(2) 0.43755(12) 0.26400(10) 0.0215(6) Uani 1 1 d . . . . .
O2A O 0.3230(2) 0.49100(12) 0.20613(10) 0.0241(6) Uani 1 1 d . . . . .
N2A N -0.0625(3) 0.56411(18) 0.34051(14) 0.0315(8) Uani 1 1 d . . . . .
N3A N -0.0938(3) 0.49951(18) 0.34045(14) 0.0323(8) Uani 1 1 d . . . . .
N4A N 0.3806(3) 0.70996(15) 0.19103(12) 0.0250(7) Uani 1 1 d . . . . .
N5A N 0.4302(3) 0.67521(16) 0.15696(13) 0.0314(8) Uani 1 1 d . . . . .
C11A C 0.2081(3) 0.55184(18) 0.25363(15) 0.0240(8) Uani 1 1 d . . . . .
H11A H 0.1899 0.5952 0.2636 0.029 Uiso 1 1 calc R . . . .
C12A C 0.1525(3) 0.49825(19) 0.27196(14) 0.0215(8) Uani 1 1 d . . . . .
C13A C 0.2891(3) 0.54564(18) 0.22145(14) 0.0197(8) Uani 1 1 d . . . . .
C14A C 0.0608(3) 0.51207(19) 0.30173(15) 0.0227(8) Uani 1 1 d . . . . .
C15A C 0.0283(3) 0.5734(2) 0.31794(16) 0.0288(9) Uani 1 1 d . . . . .
H15A H 0.0642 0.6146 0.3138 0.035 Uiso 1 1 calc R . . . .
C16A C -0.0194(3) 0.4674(2) 0.31707(15) 0.0250(9) Uani 1 1 d . . . . .
C17A C -0.1287(4) 0.6141(3) 0.3615(2) 0.0474(13) Uani 1 1 d . . . . .
H17D H -0.1399 0.6520 0.3390 0.071 Uiso 1 1 calc GR . . . .
H17E H -0.0893 0.6287 0.3933 0.071 Uiso 1 1 calc GR . . . .
H17F H -0.2015 0.5954 0.3664 0.071 Uiso 1 1 calc GR . . . .
C18A C -0.0282(4) 0.3940(2) 0.31026(18) 0.0359(11) Uani 1 1 d . . . . .
H18D H -0.1051 0.3798 0.3127 0.054 Uiso 1 1 calc GR . . . .
H18E H 0.0232 0.3719 0.3359 0.054 Uiso 1 1 calc GR . . . .
H18F H -0.0085 0.3821 0.2777 0.054 Uiso 1 1 calc GR . . . .
C19A C 0.3377(3) 0.60600(17) 0.20316(14) 0.0199(8) Uani 1 1 d . . . . .
C20A C 0.3257(3) 0.67070(18) 0.21881(15) 0.0228(8) Uani 1 1 d . . . . .
H20A H 0.2854 0.6845 0.2447 0.027 Uiso 1 1 calc R . . . .
C21A C 0.4046(4) 0.6119(2) 0.16458(15) 0.0276(9) Uani 1 1 d . . . . .
C22A C 0.3880(4) 0.78217(19) 0.19236(17) 0.0326(10) Uani 1 1 d . . . . .
H22D H 0.3502 0.7991 0.2195 0.049 Uiso 1 1 calc GR . . . .
H22E H 0.3518 0.8004 0.1610 0.049 Uiso 1 1 calc GR . . . .
H22F H 0.4669 0.7956 0.1974 0.049 Uiso 1 1 calc GR . . . .
C23A C 0.4429(5) 0.5593(2) 0.13231(18) 0.0434(13) Uani 1 1 d . . . . .
H23D H 0.4861 0.5794 0.1082 0.065 Uiso 1 1 calc GR . . . .
H23E H 0.3776 0.5363 0.1149 0.065 Uiso 1 1 calc GR . . . .
H23F H 0.4900 0.5274 0.1526 0.065 Uiso 1 1 calc GR . . . .
O1B O 0.4856(2) 0.38562(12) 0.20913(9) 0.0190(5) Uani 1 1 d . . . . .
O2B O 0.4114(2) 0.42239(13) 0.29733(10) 0.0230(6) Uani 1 1 d . . . . .
N2B N 0.8267(3) 0.44140(17) 0.16940(13) 0.0266(8) Uani 1 1 d . . . . .
N3B N 0.7568(3) 0.42417(17) 0.12840(12) 0.0260(7) Uani 1 1 d . . . . .
N4B N 0.6387(3) 0.50279(19) 0.42701(13) 0.0350(9) Uani 1 1 d . . . . .
N5B N 0.5308(3) 0.51721(18) 0.43186(13) 0.0344(9) Uani 1 1 d . . . . .
C11B C 0.5926(3) 0.44297(17) 0.27464(13) 0.0189(8) Uani 1 1 d . . . . .
H11B H 0.6631 0.4629 0.2852 0.023 Uiso 1 1 calc R . . . .
C12B C 0.5749(3) 0.41514(17) 0.22720(14) 0.0178(7) Uani 1 1 d . . . . .
C13B C 0.5120(3) 0.44310(17) 0.30742(14) 0.0190(8) Uani 1 1 d . . . . .
C14B C 0.6652(3) 0.42066(17) 0.19570(14) 0.0190(8) Uani 1 1 d . . . . .
C15B C 0.7753(3) 0.4403(2) 0.20979(15) 0.0241(8) Uani 1 1 d . . . . .
H15B H 0.8081 0.4510 0.2423 0.029 Uiso 1 1 calc R . . . .
C16B C 0.6589(3) 0.41171(19) 0.14426(14) 0.0225(8) Uani 1 1 d . . . . .
C17B C 0.9421(4) 0.4606(2) 0.16538(18) 0.0384(11) Uani 1 1 d . . . . .
H17G H 0.9684 0.4368 0.1378 0.058 Uiso 1 1 calc GR . . . .
H17H H 0.9899 0.4495 0.1961 0.058 Uiso 1 1 calc GR . . . .
H17I H 0.9454 0.5084 0.1595 0.058 Uiso 1 1 calc GR . . . .
C18B C 0.5604(4) 0.3934(2) 0.10783(15) 0.0307(10) Uani 1 1 d . . . . .
H18G H 0.5563 0.4231 0.0793 0.046 Uiso 1 1 calc GR . . . .
H18H H 0.4917 0.3976 0.1233 0.046 Uiso 1 1 calc GR . . . .
H18I H 0.5684 0.3476 0.0970 0.046 Uiso 1 1 calc GR . . . .
C19B C 0.5430(3) 0.47090(18) 0.35739(14) 0.0214(8) Uani 1 1 d . . . . .
C20B C 0.6496(4) 0.4755(2) 0.38322(15) 0.0286(9) Uani 1 1 d . . . . .
H20B H 0.7175 0.4618 0.3720 0.034 Uiso 1 1 calc R . . . .
C21B C 0.4723(4) 0.4976(2) 0.38981(15) 0.0286(9) Uani 1 1 d . . . . .
C22B C 0.7253(5) 0.5162(3) 0.4681(2) 0.0634(18) Uani 1 1 d . . . . .
H22G H 0.7975 0.5000 0.4601 0.095 Uiso 1 1 calc GR . . . .
H22H H 0.7067 0.4935 0.4977 0.095 Uiso 1 1 calc GR . . . .
H22I H 0.7300 0.5640 0.4742 0.095 Uiso 1 1 calc GR . . . .
C23B C 0.3484(4) 0.5078(3) 0.38241(19) 0.0471(13) Uani 1 1 d . . . . .
H23G H 0.3286 0.5422 0.4050 0.071 Uiso 1 1 calc GR . . . .
H23H H 0.3110 0.4662 0.3891 0.071 Uiso 1 1 calc GR . . . .
H23I H 0.3245 0.5215 0.3483 0.071 Uiso 1 1 calc GR . . . .
C1S C 0.4539(3) 0.32821(16) 0.52637(10) 0.0568(15) Uani 1 1 d . . . . .
H1S H 0.4395 0.3537 0.5541 0.068 Uiso 1 1 calc R . . . .
C2S C 0.4461(3) 0.25951(16) 0.52768(11) 0.0549(15) Uani 1 1 d G . . . .
H2S H 0.4264 0.2381 0.5563 0.066 Uiso 1 1 calc R . . . .
C3S C 0.4672(3) 0.22216(12) 0.48714(14) 0.0575(15) Uani 1 1 d G . . . .
H3S H 0.4618 0.1752 0.4880 0.069 Uiso 1 1 calc R . . . .
C4S C 0.4960(3) 0.25352(17) 0.44528(12) 0.0586(16) Uani 1 1 d G . . . .
H4S H 0.5104 0.2280 0.4176 0.070 Uiso 1 1 calc R . . . .
C5S C 0.5038(3) 0.32222(18) 0.44396(11) 0.0570(15) Uani 1 1 d G . . . .
H5S H 0.5235 0.3436 0.4154 0.068 Uiso 1 1 calc R . . . .
C6S C 0.4827(3) 0.35957(12) 0.48451(13) 0.0504(14) Uani 1 1 d G . . . .
H6S H 0.4880 0.4065 0.4836 0.060 Uiso 1 1 calc R . . . .
C7S C 0.0743(8) 0.6313(5) 0.5525(2) 0.151(6) Uani 1 1 d . . . . .
H7S H 0.0520 0.6328 0.5846 0.181 Uiso 1 1 calc R . . . .
C8S C 0.0173(5) 0.5909(4) 0.5164(4) 0.244(10) Uani 1 1 d G . . . .
H8S H -0.0441 0.5648 0.5238 0.293 Uiso 1 1 calc R . . . .
C9S C 0.0500(7) 0.5887(4) 0.4695(3) 0.241(10) Uani 1 1 d G . . . .
H9S H 0.0110 0.5611 0.4448 0.289 Uiso 1 1 calc R . . . .
C10S C 0.1398(7) 0.6269(4) 0.45871(19) 0.079(2) Uani 1 1 d G . . . .
H10S H 0.1622 0.6254 0.4266 0.095 Uiso 1 1 calc R . . . .
C11S C 0.1969(5) 0.6672(3) 0.4948(3) 0.148(5) Uani 1 1 d G . . . .
H11S H 0.2582 0.6933 0.4874 0.178 Uiso 1 1 calc R . . . .
C12S C 0.1641(8) 0.6694(3) 0.5417(3) 0.176(7) Uani 1 1 d G . . . .
H12S H 0.2031 0.6970 0.5664 0.211 Uiso 1 1 calc R . . . .
C13S C 0.8654(8) 0.3975(4) 0.0166(2) 0.108(3) Uani 1 1 d . . . . .
H13S H 0.8698 0.4057 0.0510 0.130 Uiso 1 1 calc R . . . .
C14S C 0.7776(6) 0.3602(4) -0.0073(4) 0.151(6) Uani 1 1 d G . . . .
H14S H 0.7220 0.3428 0.0108 0.181 Uiso 1 1 calc R . . . .
C15S C 0.7712(7) 0.3483(4) -0.0577(4) 0.204(9) Uani 1 1 d G . . . .
H15S H 0.7112 0.3228 -0.0740 0.244 Uiso 1 1 calc R . . . .
C16S C 0.8525(10) 0.3738(5) -0.0842(2) 0.203(9) Uani 1 1 d G . . . .
H16S H 0.8481 0.3656 -0.1186 0.244 Uiso 1 1 calc R . . . .
C17S C 0.9403(7) 0.4111(5) -0.0603(4) 0.196(7) Uani 1 1 d G . . . .
H17S H 0.9959 0.4285 -0.0784 0.235 Uiso 1 1 calc R . . . .
C18S C 0.9467(6) 0.4230(4) -0.0099(4) 0.189(6) Uani 1 1 d G . . . .
H18S H 1.0067 0.4485 0.0064 0.227 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'
Lu Lu -0.4720 5.8584 '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'
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
N10 Lu1 N1 64.54(10) . .
O1 Lu1 N1 73.44(9) . .
O1 Lu1 N10 72.16(10) . .
O2 Lu1 N1 81.79(10) . .
O2 Lu1 N10 138.01(10) . .
O2 Lu1 O1 74.79(9) . .
O2 Lu1 O1A 115.78(9) . .
O2 Lu1 O1B 77.88(9) . .
O2 Lu1 O2B 147.32(9) . .
O1A Lu1 N1 136.78(9) . .
O1A Lu1 N10 78.86(10) . .
O1A Lu1 O1 74.07(9) . .
O1A Lu1 O1B 146.80(9) . .
O1A Lu1 O2B 79.80(9) . .
O2A Lu1 N1 147.13(9) . .
O2A Lu1 N10 144.39(10) . .
O2A Lu1 O1 122.55(10) . .
O2A Lu1 O2 76.37(10) . .
O2A Lu1 O1A 75.60(9) . .
O2A Lu1 O1B 79.06(9) . .
O2A Lu1 O2B 80.64(10) . .
O1B Lu1 N1 72.49(9) . .
O1B Lu1 N10 112.11(10) . .
O1B Lu1 O1 138.69(9) . .
O2B Lu1 N1 106.96(10) . .
O2B Lu1 N10 70.68(10) . .
O2B Lu1 O1 137.80(9) . .
O2B Lu1 O1B 75.18(9) . .
C2 N1 Lu1 122.8(3) . .
C2 N1 C4B 118.1(3) . .
C4B N1 Lu1 118.8(2) . .
N1 C2 H2 118.6 . .
N1 C2 C3 122.8(4) . .
C3 C2 H2 118.6 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0(4) . .
C4 C3 H3 120.0 . .
N1 C4B C4A 122.7(4) . .
N1 C4B C6B 118.3(3) . .
C4A C4B C6B 119.0(3) . .
C4B C4A C5 119.4(4) . .
C4 C4A C4B 117.4(4) . .
C4 C4A C5 123.2(4) . .
C3 C4 C4A 118.9(4) . .
C3 C4 H4 120.5 . .
C4A C4 H4 120.5 . .
C4A C5 H5 119.4 . .
C6 C5 C4A 121.2(4) . .
C6 C5 H5 119.4 . .
C6A C6B C4B 120.3(3) . .
N10 C6B C4B 117.1(3) . .
N10 C6B C6A 122.6(4) . .
C6B C6A C6 119.0(4) . .
C7 C6A C6B 118.3(4) . .
C7 C6A C6 122.6(4) . .
C5 C6 C6A 120.9(4) . .
C5 C6 H6 119.5 . .
C6A C6 H6 119.5 . .
C6A C7 H7 120.7 . .
C8 C7 C6A 118.7(4) . .
C8 C7 H7 120.7 . .
C7 C8 H8 120.2 . .
C7 C8 C9 119.6(4) . .
C9 C8 H8 120.2 . .
C8 C9 H9 118.4 . .
N10 C9 C8 123.2(4) . .
N10 C9 H9 118.4 . .
C6B N10 Lu1 120.1(2) . .
C9 N10 Lu1 122.1(3) . .
C9 N10 C6B 117.5(3) . .
C12 O1 Lu1 134.7(2) . .
C13 O2 Lu1 136.6(2) . .
N3 N2 C17 118.8(4) . .
C15 N2 N3 112.7(3) . .
C15 N2 C17 128.4(4) . .
C16 N3 N2 104.6(3) . .
N5 N4 C22 120.3(4) . .
C20 N4 N5 111.5(3) . .
C20 N4 C22 128.2(4) . .
C21 N5 N4 105.2(4) . .
C12 C11 H11 118.2 . .
C13 C11 H11 118.2 . .
C13 C11 C12 123.7(4) . .
O1 C12 C11 125.3(3) . .
O1 C12 C14 117.3(3) . .
C11 C12 C14 117.4(3) . .
O2 C13 C11 124.6(4) . .
O2 C13 C19 116.4(3) . .
C11 C13 C19 119.0(3) . .
C15 C14 C12 127.1(4) . .
C15 C14 C16 104.2(4) . .
C16 C14 C12 128.6(4) . .
N2 C15 C14 107.4(4) . .
N2 C15 H15 126.3 . .
C14 C15 H15 126.3 . .
N3 C16 C14 111.1(4) . .
N3 C16 C18 119.3(4) . .
C14 C16 C18 129.5(4) . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C13 123.6(3) . .
C20 C19 C21 103.9(4) . .
C21 C19 C13 132.5(4) . .
N4 C20 C19 108.4(4) . .
N4 C20 H20 125.8 . .
C19 C20 H20 125.8 . .
N5 C21 C19 110.9(4) . .
N5 C21 C23 118.9(4) . .
C19 C21 C23 130.2(5) . .
N4 C22 H22A 109.5 . .
N4 C22 H22B 109.5 . .
N4 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12A O1A Lu1 134.3(2) . .
C13A O2A Lu1 134.7(2) . .
N3A N2A C17A 120.2(4) . .
C15A N2A N3A 112.2(3) . .
C15A N2A C17A 127.6(4) . .
C16A N3A N2A 105.2(3) . .
N5A N4A C22A 120.0(3) . .
C20A N4A N5A 112.2(3) . .
C20A N4A C22A 127.8(4) . .
C21A N5A N4A 104.8(3) . .
C12A C11A H11A 117.9 . .
C12A C11A C13A 124.1(4) . .
C13A C11A H11A 117.9 . .
O1A C12A C11A 124.5(4) . .
O1A C12A C14A 116.9(3) . .
C11A C12A C14A 118.5(3) . .
O2A C13A C11A 124.5(3) . .
O2A C13A C19A 116.8(3) . .
C11A C13A C19A 118.8(3) . .
C15A C14A C12A 127.2(4) . .
C15A C14A C16A 103.9(3) . .
C16A C14A C12A 128.7(4) . .
N2A C15A C14A 107.7(4) . .
N2A C15A H15A 126.2 . .
C14A C15A H15A 126.2 . .
N3A C16A C14A 111.0(4) . .
N3A C16A C18A 119.9(4) . .
C14A C16A C18A 129.1(4) . .
N2A C17A H17D 109.5 . .
N2A C17A H17E 109.5 . .
N2A C17A H17F 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C16A C18A H18D 109.5 . .
C16A C18A H18E 109.5 . .
C16A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C20A C19A C13A 127.9(3) . .
C20A C19A C21A 104.1(3) . .
C21A C19A C13A 128.0(3) . .
N4A C20A C19A 107.7(3) . .
N4A C20A H20A 126.1 . .
C19A C20A H20A 126.1 . .
N5A C21A C19A 111.3(3) . .
N5A C21A C23A 119.6(4) . .
C19A C21A C23A 129.1(4) . .
N4A C22A H22D 109.5 . .
N4A C22A H22E 109.5 . .
N4A C22A H22F 109.5 . .
H22D C22A H22E 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C21A C23A H23D 109.5 . .
C21A C23A H23E 109.5 . .
C21A C23A H23F 109.5 . .
H23D C23A H23E 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C12B O1B Lu1 134.0(2) . .
C13B O2B Lu1 134.4(2) . .
N3B N2B C17B 120.0(3) . .
C15B N2B N3B 112.0(3) . .
C15B N2B C17B 127.9(4) . .
C16B N3B N2B 105.1(3) . .
N5B N4B C22B 119.0(4) . .
C20B N4B N5B 112.5(4) . .
C20B N4B C22B 128.5(4) . .
C21B N5B N4B 105.0(3) . .
C12B C11B H11B 118.1 . .
C13B C11B H11B 118.1 . .
C13B C11B C12B 123.7(3) . .
O1B C12B C11B 124.5(3) . .
O1B C12B C14B 117.3(3) . .
C11B C12B C14B 118.2(3) . .
O2B C13B C11B 125.2(3) . .
O2B C13B C19B 116.2(3) . .
C11B C13B C19B 118.5(3) . .
C15B C14B C12B 127.5(3) . .
C15B C14B C16B 103.8(3) . .
C16B C14B C12B 128.6(3) . .
N2B C15B C14B 107.7(4) . .
N2B C15B H15B 126.1 . .
C14B C15B H15B 126.1 . .
N3B C16B C14B 111.4(3) . .
N3B C16B C18B 119.4(4) . .
C14B C16B C18B 129.2(4) . .
N2B C17B H17G 109.5 . .
N2B C17B H17H 109.5 . .
N2B C17B H17I 109.5 . .
H17G C17B H17H 109.5 . .
H17G C17B H17I 109.5 . .
H17H C17B H17I 109.5 . .
C16B C18B H18G 109.5 . .
C16B C18B H18H 109.5 . .
C16B C18B H18I 109.5 . .
H18G C18B H18H 109.5 . .
H18G C18B H18I 109.5 . .
H18H C18B H18I 109.5 . .
C20B C19B C13B 127.0(4) . .
C20B C19B C21B 104.4(4) . .
C21B C19B C13B 128.6(4) . .
N4B C20B C19B 106.8(4) . .
N4B C20B H20B 126.6 . .
C19B C20B H20B 126.6 . .
N5B C21B C19B 111.2(4) . .
N5B C21B C23B 119.0(4) . .
C19B C21B C23B 129.8(4) . .
N4B C22B H22G 109.5 . .
N4B C22B H22H 109.5 . .
N4B C22B H22I 109.5 . .
H22G C22B H22H 109.5 . .
H22G C22B H22I 109.5 . .
H22H C22B H22I 109.5 . .
C21B C23B H23G 109.5 . .
C21B C23B H23H 109.5 . .
C21B C23B H23I 109.5 . .
H23G C23B H23H 109.5 . .
H23G C23B H23I 109.5 . .
H23H C23B H23I 109.5 . .
C2S C1S H1S 120.0 . .
C2S C1S C6S 120.0 . .
C6S C1S H1S 120.0 . .
C1S C2S H2S 120.0 . .
C1S C2S C3S 120.0 . .
C3S C2S H2S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S C2S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S H4S 120.0 . .
C3S C4S C5S 120.0 . .
C5S C4S H4S 120.0 . .
C4S C5S H5S 120.0 . .
C4S C5S C6S 120.0 . .
C6S C5S H5S 120.0 . .
C1S C6S H6S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C8S C7S H7S 120.0 . .
C8S C7S C12S 120.0 . .
C12S C7S H7S 120.0 . .
C7S C8S H8S 120.0 . .
C7S C8S C9S 120.0 . .
C9S C8S H8S 120.0 . .
C8S C9S H9S 120.0 . .
C10S C9S C8S 120.0 . .
C10S C9S H9S 120.0 . .
C9S C10S H10S 120.0 . .
C9S C10S C11S 120.0 . .
C11S C10S H10S 120.0 . .
C10S C11S H11S 120.0 . .
C12S C11S C10S 120.0 . .
C12S C11S H11S 120.0 . .
C7S C12S H12S 120.0 . .
C11S C12S C7S 120.0 . .
C11S C12S H12S 120.0 . .
C14S C13S H13S 120.0 . .
C14S C13S C18S 120.0 . .
C18S C13S H13S 120.0 . .
C13S C14S H14S 120.0 . .
C13S C14S C15S 120.0 . .
C15S C14S H14S 120.0 . .
C14S C15S H15S 120.0 . .
C14S C15S C16S 120.0 . .
C16S C15S H15S 120.0 . .
C15S C16S H16S 120.0 . .
C15S C16S C17S 120.0 . .
C17S C16S H16S 120.0 . .
C16S C17S H17S 120.0 . .
C18S C17S C16S 120.0 . .
C18S C17S H17S 120.0 . .
C13S C18S H18S 120.0 . .
C17S C18S C13S 120.0 . .
C17S C18S H18S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 N1 2.539(3) .
Lu1 N10 2.515(3) .
Lu1 O1 2.302(3) .
Lu1 O2 2.259(2) .
Lu1 O1A 2.262(3) .
Lu1 O2A 2.251(3) .
Lu1 O1B 2.280(2) .
Lu1 O2B 2.273(3) .
N1 C2 1.320(5) .
N1 C4B 1.357(5) .
C2 H2 0.9500 .
C2 C3 1.393(5) .
C3 H3 0.9500 .
C3 C4 1.367(6) .
C4B C4A 1.411(5) .
C4B C6B 1.436(5) .
C4A C4 1.402(6) .
C4A C5 1.433(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C5 C6 1.348(6) .
C6B C6A 1.404(5) .
C6B N10 1.360(5) .
C6A C6 1.434(6) .
C6A C7 1.400(6) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C7 C8 1.362(6) .
C8 H8 0.9500 .
C8 C9 1.402(6) .
C9 H9 0.9500 .
C9 N10 1.325(5) .
O1 C12 1.262(4) .
O2 C13 1.267(4) .
N2 N3 1.356(5) .
N2 C15 1.330(5) .
N2 C17 1.453(6) .
N3 C16 1.337(5) .
N4 N5 1.350(5) .
N4 C20 1.331(5) .
N4 C22 1.448(6) .
N5 C21 1.331(6) .
C11 H11 0.9500 .
C11 C12 1.400(5) .
C11 C13 1.399(5) .
C12 C14 1.478(5) .
C13 C19 1.480(5) .
C14 C15 1.385(6) .
C14 C16 1.414(5) .
C15 H15 0.9500 .
C16 C18 1.497(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.368(5) .
C19 C21 1.413(6) .
C20 H20 0.9500 .
C21 C23 1.500(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O1A C12A 1.275(4) .
O2A C13A 1.265(4) .
N2A N3A 1.357(5) .
N2A C15A 1.338(5) .
N2A C17A 1.449(5) .
N3A C16A 1.334(5) .
N4A N5A 1.363(5) .
N4A C20A 1.331(5) .
N4A C22A 1.460(5) .
N5A C21A 1.336(5) .
C11A H11A 0.9500 .
C11A C12A 1.399(5) .
C11A C13A 1.401(5) .
C12A C14A 1.480(5) .
C13A C19A 1.467(5) .
C14A C15A 1.387(5) .
C14A C16A 1.423(5) .
C15A H15A 0.9500 .
C16A C18A 1.496(6) .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A C20A 1.387(5) .
C19A C21A 1.412(5) .
C20A H20A 0.9500 .
C21A C23A 1.491(6) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
O1B C12B 1.272(4) .
O2B C13B 1.277(4) .
N2B N3B 1.356(5) .
N2B C15B 1.334(5) .
N2B C17B 1.461(5) .
N3B C16B 1.332(5) .
N4B N5B 1.355(5) .
N4B C20B 1.340(5) .
N4B C22B 1.456(6) .
N5B C21B 1.328(5) .
C11B H11B 0.9500 .
C11B C12B 1.403(5) .
C11B C13B 1.403(5) .
C12B C14B 1.476(5) .
C13B C19B 1.478(5) .
C14B C15B 1.390(5) .
C14B C16B 1.409(5) .
C15B H15B 0.9500 .
C16B C18B 1.493(6) .
C17B H17G 0.9800 .
C17B H17H 0.9800 .
C17B H17I 0.9800 .
C18B H18G 0.9800 .
C18B H18H 0.9800 .
C18B H18I 0.9800 .
C19B C20B 1.386(6) .
C19B C21B 1.413(6) .
C20B H20B 0.9500 .
C21B C23B 1.493(6) .
C22B H22G 0.9800 .
C22B H22H 0.9800 .
C22B H22I 0.9800 .
C23B H23G 0.9800 .
C23B H23H 0.9800 .
C23B H23I 0.9800 .
C1S H1S 0.9500 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S H2S 0.9500 .
C2S C3S 1.3900 .
C3S H3S 0.9500 .
C3S C4S 1.3900 .
C4S H4S 0.9500 .
C4S C5S 1.3900 .
C5S H5S 0.9500 .
C5S C6S 1.3900 .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C7S C8S 1.3900 .
C7S C12S 1.3900 .
C8S H8S 0.9500 .
C8S C9S 1.3900 .
C9S H9S 0.9500 .
C9S C10S 1.3900 .
C10S H10S 0.9500 .
C10S C11S 1.3900 .
C11S H11S 0.9500 .
C11S C12S 1.3900 .
C12S H12S 0.9500 .
C13S H13S 0.9500 .
C13S C14S 1.3900 .
C13S C18S 1.3900 .
C14S H14S 0.9500 .
C14S C15S 1.3900 .
C15S H15S 0.9500 .
C15S C16S 1.3900 .
C16S H16S 0.9500 .
C16S C17S 1.3900 .
C17S H17S 0.9500 .
C17S C18S 1.3900 .
C18S H18S 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Lu1 N1 C2 C3 -174.5(3) . . . .
Lu1 N1 C4B C4A 173.7(3) . . . .
Lu1 N1 C4B C6B -7.5(4) . . . .
Lu1 O1 C12 C11 4.5(6) . . . .
Lu1 O1 C12 C14 -173.0(2) . . . .
Lu1 O2 C13 C11 2.0(6) . . . .
Lu1 O2 C13 C19 179.2(2) . . . .
Lu1 O1A C12A C11A 7.3(6) . . . .
Lu1 O1A C12A C14A -174.3(2) . . . .
Lu1 O2A C13A C11A -13.1(6) . . . .
Lu1 O2A C13A C19A 168.0(3) . . . .
Lu1 O1B C12B C11B 18.8(5) . . . .
Lu1 O1B C12B C14B -160.7(2) . . . .
Lu1 O2B C13B C11B -4.9(6) . . . .
Lu1 O2B C13B C19B 173.3(2) . . . .
N1 C2 C3 C4 0.7(7) . . . .
N1 C4B C4A C4 1.4(6) . . . .
N1 C4B C4A C5 -178.1(4) . . . .
N1 C4B C6B C6A 180.0(4) . . . .
N1 C4B C6B N10 -1.4(5) . . . .
C2 N1 C4B C4A 0.2(6) . . . .
C2 N1 C4B C6B 179.0(4) . . . .
C2 C3 C4 C4A 0.9(7) . . . .
C4B N1 C2 C3 -1.3(6) . . . .
C4B C4A C4 C3 -1.9(6) . . . .
C4B C4A C5 C6 -1.6(7) . . . .
C4B C6B C6A C6 -2.2(6) . . . .
C4B C6B C6A C7 178.2(4) . . . .
C4B C6B N10 Lu1 9.8(5) . . . .
C4B C6B N10 C9 -177.3(4) . . . .
C4A C4B C6B C6A -1.1(6) . . . .
C4A C4B C6B N10 177.5(3) . . . .
C4A C5 C6 C6A -1.8(7) . . . .
C4 C4A C5 C6 178.9(5) . . . .
C5 C4A C4 C3 177.6(4) . . . .
C6B C4B C4A C4 -177.5(4) . . . .
C6B C4B C4A C5 3.0(6) . . . .
C6B C6A C6 C5 3.7(7) . . . .
C6B C6A C7 C8 -1.2(7) . . . .
C6A C6B N10 Lu1 -171.6(3) . . . .
C6A C6B N10 C9 1.2(6) . . . .
C6A C7 C8 C9 1.7(7) . . . .
C6 C6A C7 C8 179.3(4) . . . .
C7 C6A C6 C5 -176.7(5) . . . .
C7 C8 C9 N10 -0.7(7) . . . .
C8 C9 N10 Lu1 172.0(3) . . . .
C8 C9 N10 C6B -0.7(6) . . . .
N10 C6B C6A C6 179.3(4) . . . .
N10 C6B C6A C7 -0.3(6) . . . .
O1 C12 C14 C15 156.1(4) . . . .
O1 C12 C14 C16 -20.2(6) . . . .
O2 C13 C19 C20 -22.0(6) . . . .
O2 C13 C19 C21 160.8(5) . . . .
N2 N3 C16 C14 -0.2(5) . . . .
N2 N3 C16 C18 -175.8(4) . . . .
N3 N2 C15 C14 0.5(5) . . . .
N4 N5 C21 C19 -0.6(6) . . . .
N4 N5 C21 C23 -179.6(6) . . . .
N5 N4 C20 C19 -0.1(5) . . . .
C11 C12 C14 C15 -21.5(6) . . . .
C11 C12 C14 C16 162.1(4) . . . .
C11 C13 C19 C20 155.3(4) . . . .
C11 C13 C19 C21 -21.9(7) . . . .
C12 C11 C13 O2 4.6(7) . . . .
C12 C11 C13 C19 -172.5(4) . . . .
C12 C14 C15 N2 -177.6(4) . . . .
C12 C14 C16 N3 177.4(4) . . . .
C12 C14 C16 C18 -7.6(7) . . . .
C13 C11 C12 O1 -7.7(7) . . . .
C13 C11 C12 C14 169.7(4) . . . .
C13 C19 C20 N4 -178.1(4) . . . .
C13 C19 C21 N5 178.1(4) . . . .
C13 C19 C21 C23 -3.0(10) . . . .
C15 N2 N3 C16 -0.2(5) . . . .
C15 C14 C16 N3 0.5(5) . . . .
C15 C14 C16 C18 175.5(4) . . . .
C16 C14 C15 N2 -0.5(5) . . . .
C17 N2 N3 C16 -177.1(4) . . . .
C17 N2 C15 C14 177.1(5) . . . .
C20 N4 N5 C21 0.4(5) . . . .
C20 C19 C21 N5 0.5(6) . . . .
C20 C19 C21 C23 179.4(7) . . . .
C21 C19 C20 N4 -0.3(5) . . . .
C22 N4 N5 C21 178.9(5) . . . .
C22 N4 C20 C19 -178.5(4) . . . .
O1A C12A C14A C15A 175.1(4) . . . .
O1A C12A C14A C16A -10.2(6) . . . .
O2A C13A C19A C20A -171.2(4) . . . .
O2A C13A C19A C21A 11.0(6) . . . .
N2A N3A C16A C14A -0.2(5) . . . .
N2A N3A C16A C18A 179.8(4) . . . .
N3A N2A C15A C14A -0.1(5) . . . .
N4A N5A C21A C19A 0.6(5) . . . .
N4A N5A C21A C23A 178.1(4) . . . .
N5A N4A C20A C19A -0.1(5) . . . .
C11A C12A C14A C15A -6.3(6) . . . .
C11A C12A C14A C16A 168.3(4) . . . .
C11A C13A C19A C20A 9.8(6) . . . .
C11A C13A C19A C21A -168.0(4) . . . .
C12A C11A C13A O2A -1.6(6) . . . .
C12A C11A C13A C19A 177.3(4) . . . .
C12A C14A C15A N2A 175.7(4) . . . .
C12A C14A C16A N3A -175.5(4) . . . .
C12A C14A C16A C18A 4.5(7) . . . .
C13A C11A C12A O1A 4.4(6) . . . .
C13A C11A C12A C14A -174.0(4) . . . .
C13A C19A C20A N4A -177.8(4) . . . .
C13A C19A C21A N5A 177.6(4) . . . .
C13A C19A C21A C23A 0.3(8) . . . .
C15A N2A N3A C16A 0.2(5) . . . .
C15A C14A C16A N3A 0.1(5) . . . .
C15A C14A C16A C18A -179.9(4) . . . .
C16A C14A C15A N2A 0.0(5) . . . .
C17A N2A N3A C16A 177.5(4) . . . .
C17A N2A C15A C14A -177.2(4) . . . .
C20A N4A N5A C21A -0.3(5) . . . .
C20A C19A C21A N5A -0.7(5) . . . .
C20A C19A C21A C23A -177.9(5) . . . .
C21A C19A C20A N4A 0.4(4) . . . .
C22A N4A N5A C21A -177.9(4) . . . .
C22A N4A C20A C19A 177.2(4) . . . .
O1B C12B C14B C15B -168.3(4) . . . .
O1B C12B C14B C16B 16.3(5) . . . .
O2B C13B C19B C20B 156.3(4) . . . .
O2B C13B C19B C21B -22.6(6) . . . .
N2B N3B C16B C14B -0.2(4) . . . .
N2B N3B C16B C18B 177.8(3) . . . .
N3B N2B C15B C14B 0.6(5) . . . .
N4B N5B C21B C19B -0.6(5) . . . .
N4B N5B C21B C23B -178.7(4) . . . .
N5B N4B C20B C19B -0.4(5) . . . .
C11B C12B C14B C15B 12.1(6) . . . .
C11B C12B C14B C16B -163.2(4) . . . .
C11B C13B C19B C20B -25.4(6) . . . .
C11B C13B C19B C21B 155.7(4) . . . .
C12B C11B C13B O2B -5.0(6) . . . .
C12B C11B C13B C19B 176.8(3) . . . .
C12B C14B C15B N2B -177.0(3) . . . .
C12B C14B C16B N3B 176.8(3) . . . .
C12B C14B C16B C18B -0.9(7) . . . .
C13B C11B C12B O1B -1.9(6) . . . .
C13B C11B C12B C14B 177.7(3) . . . .
C13B C19B C20B N4B -179.1(4) . . . .
C13B C19B C21B N5B 179.4(4) . . . .
C13B C19B C21B C23B -2.7(7) . . . .
C15B N2B N3B C16B -0.3(4) . . . .
C15B C14B C16B N3B 0.5(4) . . . .
C15B C14B C16B C18B -177.2(4) . . . .
C16B C14B C15B N2B -0.7(4) . . . .
C17B N2B N3B C16B -178.1(4) . . . .
C17B N2B C15B C14B 178.2(4) . . . .
C20B N4B N5B C21B 0.6(5) . . . .
C20B C19B C21B N5B 0.3(5) . . . .
C20B C19B C21B C23B 178.3(5) . . . .
C21B C19B C20B N4B 0.0(4) . . . .
C22B N4B N5B C21B -177.8(4) . . . .
C22B N4B C20B C19B 177.8(5) . . . .
C1S C2S C3S C4S 0.0 . . . .
C2S C1S C6S C5S 0.0 . . . .
C2S C3S C4S C5S 0.0 . . . .
C3S C4S C5S C6S 0.0 . . . .
C4S C5S C6S C1S 0.0 . . . .
C6S C1S C2S C3S 0.0 . . . .
C7S C8S C9S C10S 0.0 . . . .
C8S C7S C12S C11S 0.0 . . . .
C8S C9S C10S C11S 0.0 . . . .
C9S C10S C11S C12S 0.0 . . . .
C10S C11S C12S C7S 0.0 . . . .
C12S C7S C8S C9S 0.0 . . . .
C13S C14S C15S C16S 0.0 . . . .
C14S C13S C18S C17S 0.0 . . . .
C14S C15S C16S C17S 0.0 . . . .
C15S C16S C17S C18S 0.0 . . . .
C16S C17S C18S C13S 0.0 . . . .
C18S C13S C14S C15S 0.0 . . . .
