#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713601.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_7713601
loop_
_publ_author_name
'Guo, Dianjun'
'Rajeshkumar, Thayalan'
'Zhu, Shan'
'Yuan, Qingbing'
'Hong, Dongjing'
'Zhou, Shuangliu'
'Zhu, Xiancui'
'Maron, Laurent'
'Wang, Shaowu'
_publ_section_title
;
 Aryl C--H bond functionalization with diphenyldiazomethane induced by
 rare-earth metal alkyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01714A
_journal_year                    2023
_chemical_formula_moiety         'C66 H53 Lu N6 O'
_chemical_formula_sum            'C66 H53 Lu N6 O'
_chemical_formula_weight         1121.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0687(10)
_cell_length_b                   43.818(3)
_cell_length_c                   20.2354(14)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.30
_cell_measurement_theta_min      2.16
_cell_volume                     11840.2(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            137606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         1.158
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4286
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.5748.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.330
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         26877
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0443P)²+39.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14538
_reflns_number_total             26877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           2d'
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C264 H212 Lu4 N24 O4'
_cod_original_formula_weight         4484.44
_cod_original_formula_moiety         '4(C66 H53 Lu N6 O)'
_cod_original_formula_units_Z            2
_cod_database_code               7713601
_shelx_shelxl_version_number     2018/3
_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   0.726
_shelx_estimated_absorpt_t_min   0.704
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C20A(H20A), C19A(H19A), C19(H19), C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C7A(H7A), C3A(H3A), C2A(H2A), C11A(H11A), C37A(H37A), C25A(H25A),
 C39A(H39A), C13A(H13A), C58A(H58A), C29A(H29A), C31A(H31A), C56A(H56A),
 C65A(H65A), C17A(H17A), C53A(H53A), C10A(H10A), C25(H25), C53(H53), C8A(H8A),
 C9A(H9A), C26A(H26A), C61A(H61A), C3(H3), C58(H58), C26(H26), C48A(H48A),
 C55A(H55A), C29(H29), C34A(H34A), C16A(H16A), C2(H2), C38A(H38A), C55(H55),
 C14A(H14A), C32A(H32A), C35(H35), C37(H37), C15A(H15A), C27A(H27A), C28A(H28A),
  C33A(H33A), C35A(H35A), C28(H28), C31(H31), C27(H27), C38(H38), C52A(H52A),
 C11(H11), C13(H13), C7(H7), C1(H1), C39(H39), C46A(H46A), C64A(H64A), C34(H34),
  C56(H56), C17(H17), C65(H65), C42A(H42A), C43A(H43A), C16(H16), C10(H10),
 C62A(H62A), C50A(H50A), C44(H44), C9(H9), C61(H61), C42(H42), C33(H33),
 C46(H46), C49A(H49A), C63A(H63A), C14(H14), C51A(H51A), C8(H8), C15(H15),
 C45(H45), C45A(H45A), C64(H64), C32(H32), C43(H43), C63(H63), C44A(H44A),
 C62(H62), C48(H48), C49(H49), C50(H50), C52(H52), C51(H51)
3.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22(H22D,H22E,H22F), C66A(H66A,H66B,H66C), C66(H66D,
 H66E,H66F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Lu1A Lu 1.01796(2) 0.36596(2) 0.49593(2) 0.04166(9) Uani 1 1 d . . . . .
Lu1 Lu 0.33754(3) 0.41210(2) 0.08920(2) 0.05792(12) Uani 1 1 d . . . . .
N1A N 1.0370(4) 0.41414(13) 0.5336(3) 0.0425(13) Uani 1 1 d . U . . .
N3A N 0.8377(4) 0.38340(12) 0.5024(3) 0.0392(13) Uani 1 1 d . U . . .
N5A N 1.1881(4) 0.36157(14) 0.5274(3) 0.0510(15) Uani 1 1 d . U . . .
N2A N 0.9901(4) 0.33866(13) 0.5826(3) 0.0435(13) Uani 1 1 d . U . . .
C18A C 0.8494(5) 0.40096(15) 0.4473(3) 0.0382(14) Uani 1 1 d . U . . .
N3 N 0.3132(5) 0.35160(14) 0.0980(3) 0.0529(15) Uani 1 1 d . U . . .
O1A O 1.4542(5) 0.43273(15) 0.5331(4) 0.0885(19) Uani 1 1 d . U . . .
N5 N 0.3761(5) 0.46093(15) 0.1220(4) 0.0641(17) Uani 1 1 d . U . . .
N6A N 1.2531(4) 0.35427(15) 0.5951(4) 0.0587(16) Uani 1 1 d . U . . .
O1 O 0.6775(5) 0.51807(16) 0.2335(4) 0.0930(19) Uani 1 1 d . U . . .
N1 N 0.1948(5) 0.40585(15) 0.1167(3) 0.0620(17) Uani 1 1 d . U . . .
N4A N 1.0485(5) 0.35491(15) 0.3925(3) 0.0591(16) Uani 1 1 d . U . . .
C5A C 0.8766(5) 0.43479(15) 0.4555(3) 0.0400(14) Uani 1 1 d . U . . .
C23A C 0.8102(5) 0.32677(15) 0.5265(4) 0.0421(15) Uani 1 1 d . U . . .
N6 N 0.3459(5) 0.47239(16) 0.1789(4) 0.0686(18) Uani 1 1 d . U . . .
C36A C 0.9005(5) 0.32816(15) 0.5906(4) 0.0409(15) Uani 1 1 d . U . . .
C59A C 1.2351(5) 0.38276(17) 0.4969(4) 0.0529(17) Uani 1 1 d . U . . .
N2 N 0.4598(5) 0.39709(17) 0.1830(4) 0.0698(18) Uani 1 1 d . U . . .
C21A C 0.8207(5) 0.35293(15) 0.4800(4) 0.0384(14) Uani 1 1 d . U . . .
C4A C 0.9683(5) 0.43811(16) 0.5190(4) 0.0420(15) Uani 1 1 d . U . . .
C1A C 1.1113(6) 0.42259(17) 0.5929(4) 0.0525(18) Uani 1 1 d . U . . .
H1A H 1.168054 0.410965 0.613899 0.063 Uiso 1 1 calc R U . . .
C20A C 0.8235(5) 0.35168(16) 0.4126(4) 0.0422(16) Uani 1 1 d . U . . .
H20A H 0.804121 0.334162 0.381072 0.051 Uiso 1 1 calc R U . . .
C22A C 0.8394(5) 0.39479(17) 0.5704(4) 0.0493(18) Uani 1 1 d . U . . .
H22A H 0.901827 0.389382 0.604510 0.074 Uiso 1 1 calc R U . . .
H22B H 0.785147 0.385899 0.583013 0.074 Uiso 1 1 calc R U . . .
H22C H 0.832375 0.416594 0.568596 0.074 Uiso 1 1 calc R U . . .
C19A C 0.8427(5) 0.38169(15) 0.3936(4) 0.0424(16) Uani 1 1 d . U . . .
H19A H 0.838226 0.388109 0.346288 0.051 Uiso 1 1 calc R U . . .
C6A C 0.7904(5) 0.45510(16) 0.4601(4) 0.0451(16) Uani 1 1 d . U . . .
C7A C 0.8028(6) 0.48645(17) 0.4649(4) 0.0538(18) Uani 1 1 d . U . . .
H7A H 0.864283 0.494840 0.466687 0.065 Uiso 1 1 calc R U . . .
C3A C 0.9998(6) 0.46002(18) 0.5695(4) 0.0562(18) Uani 1 1 d . U . . .
H3A H 0.966483 0.478123 0.571846 0.067 Uiso 1 1 calc R U . . .
C30A C 0.8048(6) 0.29644(16) 0.4862(4) 0.0495(16) Uani 1 1 d . U . . .
C12A C 0.9001(6) 0.44451(15) 0.3878(4) 0.0469(16) Uani 1 1 d . U . . .
C2A C 1.0916(6) 0.45035(18) 0.6174(4) 0.0546(18) Uani 1 1 d . U . . .
H2A H 1.130326 0.460576 0.656980 0.066 Uiso 1 1 calc R U . . .
C24A C 0.7105(5) 0.32998(17) 0.5437(4) 0.0509(17) Uani 1 1 d . U . . .
C18 C 0.2344(6) 0.35944(18) 0.0387(4) 0.0552(18) Uani 1 1 d . U . . .
C11A C 0.6982(5) 0.44386(18) 0.4568(4) 0.0544(18) Uani 1 1 d . U . . .
H11A H 0.687394 0.422897 0.453839 0.065 Uiso 1 1 calc R U . . .
C54A C 1.1926(6) 0.38858(19) 0.4238(5) 0.0604(18) Uani 1 1 d . U . . .
C37A C 0.9167(6) 0.32139(18) 0.6595(4) 0.0557(18) Uani 1 1 d . U . . .
H37A H 0.869041 0.314032 0.678502 0.067 Uiso 1 1 calc R U . . .
N4 N 0.3698(6) 0.43573(17) -0.0055(4) 0.0740(19) Uani 1 1 d . U . . .
C24 C 0.5225(6) 0.31540(19) 0.1579(4) 0.0589(18) Uani 1 1 d . U . . .
C40A C 1.2682(5) 0.32525(19) 0.6086(4) 0.0578(18) Uani 1 1 d . U . . .
C25A C 0.6381(6) 0.35145(18) 0.5115(4) 0.0584(19) Uani 1 1 d . U . . .
H25A H 0.650326 0.365232 0.480211 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1256(6) 0.3817(2) 0.0995(4) 0.0615(19) Uani 1 1 d . U . . .
C22 C 0.3023(6) 0.34157(19) 0.1635(4) 0.065(2) Uani 1 1 d . U . . .
H22D H 0.366538 0.335617 0.194533 0.098 Uiso 1 1 calc R U . . .
H22E H 0.257394 0.324493 0.155346 0.098 Uiso 1 1 calc R U . . .
H22F H 0.275918 0.357963 0.183888 0.098 Uiso 1 1 calc R U . . .
C39A C 1.0575(6) 0.33813(18) 0.6479(4) 0.0555(18) Uani 1 1 d . U . . .
H39A H 1.123749 0.344409 0.658404 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5045(6) 0.34872(18) 0.1361(4) 0.0573(17) Uani 1 1 d . U . . .
C13A C 0.9979(6) 0.45040(18) 0.3893(4) 0.062(2) Uani 1 1 d . U . . .
H13A H 1.050169 0.448848 0.430921 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5089(6) 0.36959(19) 0.1980(4) 0.0613(19) Uani 1 1 d . U . . .
C58A C 1.3255(6) 0.39660(18) 0.5339(5) 0.0614(19) Uani 1 1 d . U . . .
H58A H 1.356298 0.391919 0.580632 0.074 Uiso 1 1 calc R U . . .
C29A C 0.6856(6) 0.30908(19) 0.5872(4) 0.0600(19) Uani 1 1 d . U . . .
H29A H 0.730793 0.293615 0.607165 0.072 Uiso 1 1 calc R U . . .
C54 C 0.5074(7) 0.4654(2) 0.0683(5) 0.068(2) Uani 1 1 d . U . . .
C31A C 0.8874(6) 0.27777(18) 0.4959(4) 0.063(2) Uani 1 1 d . U . . .
H31A H 0.949045 0.283781 0.526386 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4036(6) 0.35400(18) 0.0829(4) 0.0557(18) Uani 1 1 d . U . . .
C56A C 1.3276(7) 0.4240(2) 0.4301(5) 0.075(2) Uani 1 1 d . U . . .
H56A H 1.358142 0.437912 0.408581 0.090 Uiso 1 1 calc R U . . .
C5 C 0.1247(6) 0.36087(19) 0.0382(4) 0.0624(18) Uani 1 1 d . U . . .
C65A C 0.9724(6) 0.3069(2) 0.3483(5) 0.072(2) Uani 1 1 d . U . . .
H65A H 1.003505 0.298947 0.392432 0.086 Uiso 1 1 calc R U . . .
C57 C 0.6173(7) 0.5011(2) 0.1810(5) 0.077(2) Uani 1 1 d . U . . .
C41A C 1.3320(6) 0.3178(2) 0.6795(5) 0.073(2) Uani 1 1 d . U . . .
C17A C 0.8230(7) 0.44696(18) 0.3266(4) 0.063(2) Uani 1 1 d . U . . .
H17A H 0.757354 0.443225 0.325361 0.076 Uiso 1 1 calc R U . . .
C53A C 1.1132(6) 0.37281(19) 0.3774(5) 0.062(2) Uani 1 1 d . U . . .
H53A H 1.105336 0.375300 0.330333 0.075 Uiso 1 1 calc R U . . .
C10A C 0.6194(6) 0.4634(2) 0.4580(5) 0.069(2) Uani 1 1 d . U . . .
H10A H 0.556613 0.455487 0.454196 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4544(7) 0.2929(2) 0.1315(5) 0.071(2) Uani 1 1 d . U . . .
H25 H 0.393724 0.297778 0.098201 0.085 Uiso 1 1 calc R U . . .
C53 C 0.4517(7) 0.4509(2) 0.0056(5) 0.069(2) Uani 1 1 d . U . . .
H53 H 0.476942 0.452522 -0.031567 0.083 Uiso 1 1 calc R U . . .
C8A C 0.7255(7) 0.50557(19) 0.4672(5) 0.067(2) Uani 1 1 d . U . . .
H8A H 0.735639 0.526563 0.470454 0.081 Uiso 1 1 calc R U . . .
C9A C 0.6354(7) 0.4939(2) 0.4646(5) 0.070(2) Uani 1 1 d . U . . .
H9A H 0.584368 0.506848 0.467334 0.084 Uiso 1 1 calc R U . . .
C26A C 0.5479(6) 0.3526(2) 0.5256(5) 0.074(2) Uani 1 1 d . U . . .
H26A H 0.500866 0.367313 0.503833 0.089 Uiso 1 1 calc R U . . .
C57A C 1.3691(6) 0.4173(2) 0.5006(5) 0.069(2) Uani 1 1 d . U . . .
C40 C 0.2745(8) 0.4910(2) 0.1630(5) 0.072(2) Uani 1 1 d . U . . .
C61A C 0.9390(7) 0.3492(2) 0.2707(5) 0.076(2) Uani 1 1 d . U . . .
H61A H 0.946123 0.369792 0.262336 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0648(7) 0.3820(2) 0.1402(4) 0.069(2) Uani 1 1 d . U . . .
H3 H 0.013321 0.368414 0.138398 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5264(6) 0.4907(2) 0.1796(5) 0.068(2) Uani 1 1 d . U . . .
H58 H 0.501389 0.496090 0.215428 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5858(7) 0.3588(2) 0.1031(5) 0.070(2) Uani 1 1 d . U . . .
C26 C 0.4737(8) 0.2629(2) 0.1534(5) 0.080(2) Uani 1 1 d . U . . .
H26 H 0.425094 0.248076 0.135663 0.095 Uiso 1 1 calc R U . . .
C47A C 1.2315(6) 0.3001(2) 0.5601(5) 0.0651(19) Uani 1 1 d . U . . .
C48A C 1.1890(7) 0.2748(2) 0.5815(5) 0.080(2) Uani 1 1 d . U . . .
H48A H 1.179776 0.275120 0.625014 0.096 Uiso 1 1 calc R U . . .
C55A C 1.2425(6) 0.4098(2) 0.3937(5) 0.074(2) Uani 1 1 d . U . . .
H55A H 1.215164 0.414214 0.346520 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2751(6) 0.36714(18) -0.0120(4) 0.0604(19) Uani 1 1 d . U . . .
H19 H 0.237274 0.370696 -0.061092 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6137(7) 0.3067(2) 0.2043(5) 0.072(2) Uani 1 1 d . U . . .
H29 H 0.663148 0.321368 0.221566 0.086 Uiso 1 1 calc R U . . .
C59 C 0.4671(6) 0.47161(19) 0.1243(4) 0.0617(19) Uani 1 1 d . U . . .
C34A C 0.7074(8) 0.2592(2) 0.4044(5) 0.082(2) Uani 1 1 d . U . . .
H34A H 0.646117 0.252835 0.374044 0.098 Uiso 1 1 calc R U . . .
C12 C 0.0615(7) 0.3756(2) -0.0305(5) 0.075(2) Uani 1 1 d . U . . .
C16A C 0.8446(8) 0.4552(2) 0.2661(5) 0.082(2) Uani 1 1 d . U . . .
H16A H 0.793265 0.456606 0.223936 0.098 Uiso 1 1 calc R U . . .
C2 C 0.0951(7) 0.4070(2) 0.1854(5) 0.076(2) Uani 1 1 d . U . . .
H2 H 0.066935 0.413420 0.218962 0.091 Uiso 1 1 calc R U . . .
C38A C 1.0169(6) 0.32741(19) 0.6961(4) 0.063(2) Uani 1 1 d . U . . .
H38A H 1.049067 0.324665 0.743427 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6018(7) 0.4779(2) 0.0717(5) 0.076(2) Uani 1 1 d . U . . .
H55 H 0.627178 0.474209 0.035195 0.091 Uiso 1 1 calc R U . . .
C14A C 1.0170(8) 0.4585(2) 0.3291(5) 0.080(2) Uani 1 1 d . U . . .
H14A H 1.082551 0.462202 0.330146 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3790(6) 0.36402(19) 0.0150(4) 0.0633(19) Uani 1 1 d . U . . .
H20 H 0.425212 0.364820 -0.012456 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2453(8) 0.5028(2) 0.2217(5) 0.080(2) Uani 1 1 d . U . . .
C60A C 0.9852(6) 0.3371(2) 0.3352(5) 0.0632(19) Uani 1 1 d . U . . .
C32A C 0.8798(8) 0.2504(2) 0.4610(5) 0.085(2) Uani 1 1 d . U . . .
H32A H 0.935992 0.238063 0.468577 0.102 Uiso 1 1 calc R U . . .
C35 C 0.6051(7) 0.3402(2) 0.0532(5) 0.085(2) Uani 1 1 d . U . . .
H35 H 0.568680 0.322298 0.039466 0.102 Uiso 1 1 calc R U . . .
C66A C 1.5031(8) 0.4277(3) 0.6061(6) 0.105(4) Uani 1 1 d . U . . .
H66A H 1.526257 0.406948 0.613324 0.157 Uiso 1 1 calc R U . . .
H66B H 1.456714 0.431372 0.631250 0.157 Uiso 1 1 calc R U . . .
H66C H 1.559075 0.441287 0.622379 0.157 Uiso 1 1 calc R U . . .
C6 C 0.0826(7) 0.3290(2) 0.0412(5) 0.070(2) Uani 1 1 d . U . . .
C37 C 0.5566(7) 0.3669(2) 0.2681(5) 0.084(2) Uani 1 1 d . U . . .
H37 H 0.595093 0.350432 0.290709 0.101 Uiso 1 1 calc R U . . .
C15A C 0.9423(8) 0.4611(2) 0.2691(5) 0.087(2) Uani 1 1 d . U . . .
H15A H 0.956267 0.467040 0.228966 0.104 Uiso 1 1 calc R U . . .
C27A C 0.5270(7) 0.3330(2) 0.5696(5) 0.082(2) Uani 1 1 d . U . . .
H27A H 0.466476 0.334266 0.578846 0.099 Uiso 1 1 calc R U . . .
C28A C 0.5971(6) 0.3104(2) 0.6018(5) 0.077(2) Uani 1 1 d . U . . .
H28A H 0.583612 0.296572 0.632553 0.092 Uiso 1 1 calc R U . . .
C33A C 0.7915(8) 0.2414(2) 0.4160(5) 0.081(2) Uani 1 1 d . U . . .
H33A H 0.787402 0.222955 0.392520 0.097 Uiso 1 1 calc R U . . .
C35A C 0.7157(7) 0.28685(19) 0.4388(4) 0.067(2) Uani 1 1 d . U . . .
H35A H 0.659615 0.299353 0.429823 0.081 Uiso 1 1 calc R U . . .
C28 C 0.6327(7) 0.2768(2) 0.2257(5) 0.081(2) Uani 1 1 d . U . . .
H28 H 0.693884 0.271433 0.257798 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6382(7) 0.3851(2) 0.1215(6) 0.091(3) Uani 1 1 d . U . . .
H31 H 0.624615 0.398172 0.153687 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5614(8) 0.2551(2) 0.1996(5) 0.082(2) Uani 1 1 d . U . . .
H27 H 0.573582 0.234883 0.213876 0.098 Uiso 1 1 calc R U . . .
C38 C 0.5365(8) 0.3936(2) 0.2993(5) 0.098(3) Uani 1 1 d . U . . .
H38 H 0.558341 0.398158 0.346602 0.118 Uiso 1 1 calc R U . . .
C52A C 1.2473(7) 0.2982(2) 0.4947(5) 0.081(2) Uani 1 1 d . U . . .
H52A H 1.275775 0.314454 0.478263 0.097 Uiso 1 1 calc R U . . .
C11 C 0.1327(7) 0.3025(2) 0.0370(5) 0.078(2) Uani 1 1 d . U . . .
H11 H 0.198083 0.303807 0.035797 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0132(7) 0.4031(2) -0.0331(5) 0.087(3) Uani 1 1 d . U . . .
H13 H 0.021352 0.413649 0.008130 0.105 Uiso 1 1 calc R U . . .
C7 C -0.0157(7) 0.3259(2) 0.0428(5) 0.084(2) Uani 1 1 d . U . . .
H7 H -0.052847 0.343302 0.044539 0.101 Uiso 1 1 calc R U . . .
C47 C 0.2231(10) 0.5025(3) 0.0913(7) 0.102(3) Uani 1 1 d . U . . .
C60 C 0.3210(9) 0.4280(3) -0.0776(5) 0.093(3) Uani 1 1 d . U . . .
C1 C 0.1736(7) 0.4201(2) 0.1705(5) 0.074(2) Uani 1 1 d . U . . .
H1 H 0.208930 0.436775 0.194279 0.089 Uiso 1 1 calc R U . . .
C39 C 0.4787(8) 0.4118(2) 0.2472(5) 0.090(3) Uani 1 1 d . U . . .
H39 H 0.455331 0.431092 0.253553 0.108 Uiso 1 1 calc R U . . .
C46A C 1.3290(8) 0.3346(3) 0.7359(6) 0.096(3) Uani 1 1 d . U . . .
H46A H 1.284915 0.351024 0.728257 0.115 Uiso 1 1 calc R U . . .
C64A C 0.9138(7) 0.2884(3) 0.2965(6) 0.091(3) Uani 1 1 d . U . . .
H64A H 0.903638 0.268035 0.305413 0.110 Uiso 1 1 calc R U . . .
C34 C 0.6784(8) 0.3481(3) 0.0240(6) 0.100(3) Uani 1 1 d . U . . .
H34 H 0.691352 0.335173 -0.008526 0.120 Uiso 1 1 calc R U . . .
C56 C 0.6563(8) 0.4951(2) 0.1261(5) 0.080(2) Uani 1 1 d . U . . .
H56 H 0.718410 0.502784 0.127301 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0431(8) 0.3597(2) -0.0936(5) 0.093(3) Uani 1 1 d . U . . .
H17 H 0.070059 0.340335 -0.093786 0.112 Uiso 1 1 calc R U . . .
C65 C 0.3751(10) 0.4150(2) -0.1198(5) 0.105(3) Uani 1 1 d . U . . .
H65 H 0.443779 0.411755 -0.102025 0.126 Uiso 1 1 calc R U . . .
C42A C 1.3988(7) 0.2930(2) 0.6917(6) 0.093(3) Uani 1 1 d . U . . .
H42A H 1.400899 0.280547 0.654984 0.112 Uiso 1 1 calc R U . . .
C43A C 1.4621(8) 0.2870(3) 0.7592(7) 0.111(3) Uani 1 1 d . U . . .
H43A H 1.508037 0.271146 0.766432 0.133 Uiso 1 1 calc R U . . .
C16 C -0.0151(9) 0.3728(3) -0.1559(6) 0.111(3) Uani 1 1 d . U . . .
H16 H -0.022494 0.362943 -0.197993 0.133 Uiso 1 1 calc R U . . .
C10 C 0.0891(8) 0.2740(2) 0.0346(6) 0.093(3) Uani 1 1 d . U . . .
H10 H 0.124746 0.256608 0.030503 0.112 Uiso 1 1 calc R U . . .
C62A C 0.8808(8) 0.3303(3) 0.2174(6) 0.093(3) Uani 1 1 d . U . . .
H62A H 0.849649 0.338247 0.173230 0.112 Uiso 1 1 calc R U . . .
C50A C 1.1761(8) 0.2485(3) 0.4783(7) 0.100(3) Uani 1 1 d . U . . .
H50A H 1.156110 0.231305 0.450435 0.120 Uiso 1 1 calc R U . . .
C44 C 0.1934(11) 0.5247(3) 0.3330(7) 0.110(3) Uani 1 1 d . U . . .
H44 H 0.178798 0.533528 0.370465 0.132 Uiso 1 1 calc R U . . .
C9 C -0.0050(8) 0.2713(3) 0.0383(6) 0.101(3) Uani 1 1 d . U . . .
H9 H -0.033373 0.252147 0.038465 0.121 Uiso 1 1 calc R U . . .
C61 C 0.2197(10) 0.4326(3) -0.1049(6) 0.113(3) Uani 1 1 d . U . . .
H61 H 0.184397 0.440846 -0.077360 0.135 Uiso 1 1 calc R U . . .
C42 C 0.3043(10) 0.4994(3) 0.2890(6) 0.105(3) Uani 1 1 d . U . . .
H42 H 0.364922 0.489195 0.297395 0.126 Uiso 1 1 calc R U . . .
C33 C 0.7316(9) 0.3743(3) 0.0415(7) 0.108(3) Uani 1 1 d . U . . .
H33 H 0.779068 0.379737 0.020370 0.130 Uiso 1 1 calc R U . . .
C46 C 0.1554(9) 0.5166(2) 0.2130(6) 0.102(3) Uani 1 1 d . U . . .
H46 H 0.110996 0.518980 0.168312 0.122 Uiso 1 1 calc R U . . .
C49A C 1.1608(8) 0.2499(2) 0.5410(6) 0.094(3) Uani 1 1 d . U . . .
H49A H 1.130697 0.233646 0.556218 0.113 Uiso 1 1 calc R U . . .
C63A C 0.8705(8) 0.3006(3) 0.2309(6) 0.096(3) Uani 1 1 d . U . . .
H63A H 0.833195 0.287994 0.195133 0.115 Uiso 1 1 calc R U . . .
C14 C -0.0473(9) 0.4155(3) -0.0950(6) 0.109(3) Uani 1 1 d . U . . .
H14 H -0.078196 0.434294 -0.095510 0.131 Uiso 1 1 calc R U . . .
C51A C 1.2205(8) 0.2722(3) 0.4557(6) 0.095(3) Uani 1 1 d . U . . .
H51A H 1.232877 0.270670 0.413311 0.114 Uiso 1 1 calc R U . . .
C8 C -0.0581(8) 0.2974(3) 0.0418(6) 0.100(3) Uani 1 1 d . U . . .
H8 H -0.123227 0.295780 0.043432 0.119 Uiso 1 1 calc R U . . .
C66 C 0.6439(8) 0.5242(3) 0.2908(6) 0.123(4) Uani 1 1 d . U . . .
H66D H 0.581859 0.535214 0.275272 0.184 Uiso 1 1 calc R U . . .
H66E H 0.693020 0.536141 0.324436 0.184 Uiso 1 1 calc R U . . .
H66F H 0.633714 0.505265 0.311622 0.184 Uiso 1 1 calc R U . . .
C15 C -0.0605(9) 0.3997(3) -0.1550(6) 0.117(3) Uani 1 1 d . U . . .
H15 H -0.102169 0.407778 -0.196592 0.141 Uiso 1 1 calc R U . . .
C45 C 0.1276(11) 0.5274(3) 0.2710(7) 0.114(3) Uani 1 1 d . U . . .
H45 H 0.065065 0.536020 0.264937 0.136 Uiso 1 1 calc R U . . .
C45A C 1.3892(8) 0.3285(3) 0.8055(6) 0.114(3) Uani 1 1 d . U . . .
H45A H 1.383866 0.339798 0.843017 0.137 Uiso 1 1 calc R U . . .
C64 C 0.3213(12) 0.4074(3) -0.1892(6) 0.124(3) Uani 1 1 d . U . . .
H64 H 0.354078 0.399300 -0.218614 0.149 Uiso 1 1 calc R U . . .
C32 C 0.7132(9) 0.3927(3) 0.0918(7) 0.109(3) Uani 1 1 d . U . . .
H32 H 0.750917 0.410310 0.106112 0.131 Uiso 1 1 calc R U . . .
C43 C 0.2793(11) 0.5101(3) 0.3453(7) 0.117(3) Uani 1 1 d . U . . .
H43 H 0.321618 0.507132 0.390501 0.141 Uiso 1 1 calc R U . . .
C63 C 0.2230(13) 0.4118(3) -0.2119(7) 0.136(4) Uani 1 1 d . U . . .
H63 H 0.188679 0.405578 -0.257001 0.163 Uiso 1 1 calc R U . . .
C44A C 1.4577(9) 0.3041(3) 0.8142(7) 0.121(4) Uani 1 1 d . U . . .
H44A H 1.500606 0.299569 0.858473 0.145 Uiso 1 1 calc R U . . .
C62 C 0.1689(12) 0.4247(3) -0.1750(7) 0.134(4) Uani 1 1 d . U . . .
H62 H 0.100626 0.428267 -0.194799 0.160 Uiso 1 1 calc R U . . .
C48 C 0.2426(11) 0.5301(3) 0.0699(8) 0.137(4) Uani 1 1 d . U . . .
H48 H 0.290219 0.542539 0.100431 0.165 Uiso 1 1 calc R U . . .
C49 C 0.1922(13) 0.5408(4) 0.0016(9) 0.157(4) Uani 1 1 d . U . . .
H49 H 0.206790 0.559955 -0.012583 0.189 Uiso 1 1 calc R U . . .
C50 C 0.1249(14) 0.5233(4) -0.0411(9) 0.162(4) Uani 1 1 d . U . . .
H50 H 0.091033 0.531056 -0.084985 0.195 Uiso 1 1 calc R U . . .
C52 C 0.1550(12) 0.4851(3) 0.0429(7) 0.145(4) Uani 1 1 d . U . . .
H52 H 0.142966 0.465451 0.055748 0.174 Uiso 1 1 calc R U . . .
C51 C 0.1010(14) 0.4950(4) -0.0261(8) 0.168(4) Uani 1 1 d . U . . .
H51 H 0.053624 0.482876 -0.057706 0.201 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
N1A Lu1A N3A 74.23(18) . . ?
N1A Lu1A N5A 89.0(2) . . ?
N1A Lu1A N2A 105.5(2) . . ?
N1A Lu1A C18A 65.8(2) . . ?
N1A Lu1A N4A 118.0(2) . . ?
N1A Lu1A C21A 104.14(19) . . ?
N1A Lu1A C20A 114.0(2) . . ?
N1A Lu1A C19A 90.1(2) . . ?
N3A Lu1A C18A 30.03(16) . . ?
N3A Lu1A C21A 29.92(17) . . ?
N3A Lu1A C20A 48.29(18) . . ?
N3A Lu1A C19A 48.17(18) . . ?
N5A Lu1A N3A 158.7(2) . . ?
N5A Lu1A C18A 149.6(2) . . ?
N5A Lu1A N4A 76.0(2) . . ?
N5A Lu1A C21A 161.0(2) . . ?
N5A Lu1A C20A 152.9(2) . . ?
N5A Lu1A C19A 147.2(2) . . ?
N2A Lu1A N3A 73.51(18) . . ?
N2A Lu1A N5A 99.3(2) . . ?
N2A Lu1A C18A 103.54(19) . . ?
N2A Lu1A N4A 135.9(2) . . ?
N2A Lu1A C21A 64.3(2) . . ?
N2A Lu1A C20A 88.5(2) . . ?
N2A Lu1A C19A 112.5(2) . . ?
C18A Lu1A C21A 49.11(19) . . ?
C18A Lu1A C20A 48.3(2) . . ?
C18A Lu1A C19A 28.55(19) . . ?
N4A Lu1A N3A 123.3(2) . . ?
N4A Lu1A C18A 100.3(2) . . ?
N4A Lu1A C21A 108.5(2) . . ?
N4A Lu1A C20A 80.4(2) . . ?
N4A Lu1A C19A 75.5(2) . . ?
C21A Lu1A C20A 28.76(19) . . ?
C21A Lu1A C19A 48.27(19) . . ?
C19A Lu1A C20A 29.60(19) . . ?
N3 Lu1 C18 29.76(19) . . ?
N3 Lu1 C21 30.0(2) . . ?
N3 Lu1 C19 48.1(2) . . ?
N3 Lu1 C20 48.3(2) . . ?
N5 Lu1 N3 160.2(2) . . ?
N5 Lu1 N1 101.1(2) . . ?
N5 Lu1 C18 163.1(2) . . ?
N5 Lu1 N4 74.4(3) . . ?
N5 Lu1 C21 147.7(2) . . ?
N5 Lu1 C19 151.8(2) . . ?
N5 Lu1 C20 144.5(2) . . ?
N1 Lu1 N3 73.9(2) . . ?
N1 Lu1 C18 65.4(2) . . ?
N1 Lu1 N4 132.0(3) . . ?
N1 Lu1 C21 103.9(2) . . ?
N1 Lu1 C19 89.8(2) . . ?
N1 Lu1 C20 113.5(2) . . ?
N2 Lu1 N3 74.5(2) . . ?
N2 Lu1 N5 88.8(3) . . ?
N2 Lu1 N1 105.2(3) . . ?
N2 Lu1 C18 104.2(2) . . ?
N2 Lu1 N4 122.2(3) . . ?
N2 Lu1 C21 65.2(2) . . ?
N2 Lu1 C19 113.6(2) . . ?
N2 Lu1 C20 90.0(2) . . ?
C18 Lu1 C19 28.6(2) . . ?
C18 Lu1 C20 48.1(2) . . ?
N4 Lu1 N3 123.5(2) . . ?
N4 Lu1 C18 106.4(3) . . ?
N4 Lu1 C21 102.6(2) . . ?
N4 Lu1 C19 78.9(3) . . ?
N4 Lu1 C20 76.3(2) . . ?
C21 Lu1 C18 49.1(2) . . ?
C21 Lu1 C19 48.5(2) . . ?
C21 Lu1 C20 29.2(2) . . ?
C20 Lu1 C19 29.3(2) . . ?
C4A N1A Lu1A 129.8(4) . . ?
C1A N1A Lu1A 122.1(5) . . ?
C1A N1A C4A 105.6(6) . . ?
C18A N3A Lu1A 76.7(3) . . ?
C18A N3A C22A 126.2(6) . . ?
C21A N3A Lu1A 77.4(3) . . ?
C21A N3A C18A 108.3(5) . . ?
C21A N3A C22A 125.5(5) . . ?
C22A N3A Lu1A 114.1(4) . . ?
N6A N5A Lu1A 125.9(4) . . ?
C59A N5A Lu1A 115.0(5) . . ?
C59A N5A N6A 109.0(6) . . ?
C36A N2A Lu1A 130.4(4) . . ?
C39A N2A Lu1A 121.7(5) . . ?
C39A N2A C36A 105.0(6) . . ?
N3A C18A Lu1A 73.3(3) . . ?
N3A C18A C5A 122.2(6) . . ?
C5A C18A Lu1A 110.2(4) . . ?
C19A C18A Lu1A 76.9(4) . . ?
C19A C18A N3A 107.4(6) . . ?
C19A C18A C5A 130.0(6) . . ?
C18 N3 Lu1 77.5(4) . . ?
C18 N3 C22 125.3(7) . . ?
C18 N3 C21 108.8(6) . . ?
C22 N3 Lu1 114.4(4) . . ?
C21 N3 Lu1 76.6(4) . . ?
C21 N3 C22 125.8(7) . . ?
C57A O1A C66A 119.2(8) . . ?
N6 N5 Lu1 117.6(5) . . ?
C59 N5 Lu1 118.4(5) . . ?
C59 N5 N6 111.6(7) . . ?
C40A N6A N5A 115.7(7) . . ?
C57 O1 C66 117.4(8) . . ?
C4 N1 Lu1 129.0(5) . . ?
C1 N1 Lu1 125.1(6) . . ?
C1 N1 C4 103.4(7) . . ?
C53A N4A Lu1A 115.2(6) . . ?
C53A N4A C60A 115.7(7) . . ?
C60A N4A Lu1A 126.5(5) . . ?
C18A C5A C6A 113.2(5) . . ?
C18A C5A C12A 106.5(5) . . ?
C4A C5A C18A 107.6(5) . . ?
C4A C5A C6A 111.9(6) . . ?
C4A C5A C12A 111.0(5) . . ?
C6A C5A C12A 106.5(5) . . ?
C36A C23A C21A 106.4(5) . . ?
C36A C23A C30A 112.1(6) . . ?
C36A C23A C24A 112.4(6) . . ?
C21A C23A C30A 108.6(5) . . ?
C21A C23A C24A 110.0(6) . . ?
C30A C23A C24A 107.3(5) . . ?
C40 N6 N5 115.8(7) . . ?
N2A C36A C23A 117.5(6) . . ?
C37A C36A N2A 108.8(6) . . ?
C37A C36A C23A 133.8(6) . . ?
N5A C59A C54A 118.3(7) . . ?
N5A C59A C58A 122.1(8) . . ?
C58A C59A C54A 119.4(7) . . ?
C36 N2 Lu1 130.4(5) . . ?
C36 N2 C39 105.3(7) . . ?
C39 N2 Lu1 121.8(6) . . ?
N3A C21A Lu1A 72.7(3) . . ?
N3A C21A C23A 123.8(6) . . ?
C23A C21A Lu1A 112.1(4) . . ?
C20A C21A Lu1A 77.4(4) . . ?
C20A C21A N3A 107.6(6) . . ?
C20A C21A C23A 128.4(6) . . ?
N1A C4A C5A 117.1(6) . . ?
C3A C4A N1A 109.3(6) . . ?
C3A C4A C5A 133.5(7) . . ?
N1A C1A H1A 124.1 . . ?
N1A C1A C2A 111.7(7) . . ?
C2A C1A H1A 124.1 . . ?
Lu1A C20A H20A 125.9 . . ?
C21A C20A Lu1A 73.8(4) . . ?
C21A C20A H20A 125.9 . . ?
C21A C20A C19A 107.4(6) . . ?
C19A C20A Lu1A 73.9(4) . . ?
C19A C20A H20A 125.9 . . ?
N3A C22A H22A 109.5 . . ?
N3A C22A H22B 109.5 . . ?
N3A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Lu1A C19A H19A 124.8 . . ?
C18A C19A Lu1A 74.6(4) . . ?
C18A C19A C20A 109.3(6) . . ?
C18A C19A H19A 124.8 . . ?
C20A C19A Lu1A 76.5(4) . . ?
C20A C19A H19A 124.8 . . ?
C7A C6A C5A 119.8(6) . . ?
C11A C6A C5A 123.0(6) . . ?
C11A C6A C7A 117.2(7) . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8A 121.3(8) . . ?
C8A C7A H7A 119.3 . . ?
C4A C3A H3A 125.9 . . ?
C4A C3A C2A 108.2(7) . . ?
C2A C3A H3A 125.9 . . ?
C31A C30A C23A 122.2(7) . . ?
C35A C30A C23A 120.6(7) . . ?
C35A C30A C31A 117.1(7) . . ?
C13A C12A C5A 120.7(7) . . ?
C17A C12A C5A 119.1(7) . . ?
C17A C12A C13A 120.2(7) . . ?
C1A C2A C3A 105.2(7) . . ?
C1A C2A H2A 127.4 . . ?
C3A C2A H2A 127.4 . . ?
C25A C24A C23A 122.5(7) . . ?
C25A C24A C29A 116.7(7) . . ?
C29A C24A C23A 120.5(7) . . ?
N3 C18 Lu1 72.7(4) . . ?
N3 C18 C5 122.5(7) . . ?
C5 C18 Lu1 112.2(5) . . ?
C19 C18 Lu1 77.0(5) . . ?
C19 C18 N3 107.5(7) . . ?
C19 C18 C5 129.9(7) . . ?
C6A C11A H11A 119.4 . . ?
C6A C11A C10A 121.3(8) . . ?
C10A C11A H11A 119.4 . . ?
C53A C54A C59A 126.2(7) . . ?
C53A C54A C55A 116.0(8) . . ?
C55A C54A C59A 117.4(8) . . ?
C36A C37A H37A 125.8 . . ?
C36A C37A C38A 108.4(7) . . ?
C38A C37A H37A 125.8 . . ?
C53 N4 Lu1 118.6(6) . . ?
C53 N4 C60 114.3(8) . . ?
C60 N4 Lu1 124.8(6) . . ?
C25 C24 C23 123.2(8) . . ?
C25 C24 C29 117.1(8) . . ?
C29 C24 C23 119.6(8) . . ?
N6A C40A C41A 115.5(8) . . ?
N6A C40A C47A 126.7(8) . . ?
C47A C40A C41A 117.8(8) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A C24A 120.8(8) . . ?
C26A C25A H25A 119.6 . . ?
N1 C4 C5 118.4(7) . . ?
C3 C4 N1 111.1(7) . . ?
C3 C4 C5 130.3(8) . . ?
N3 C22 H22D 109.5 . . ?
N3 C22 H22E 109.5 . . ?
N3 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
N2A C39A H39A 123.8 . . ?
C38A C39A N2A 112.4(7) . . ?
C38A C39A H39A 123.8 . . ?
C24 C23 C36 112.0(7) . . ?
C24 C23 C30 108.5(6) . . ?
C36 C23 C30 109.5(7) . . ?
C21 C23 C24 112.8(7) . . ?
C21 C23 C36 106.2(6) . . ?
C21 C23 C30 107.7(7) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A C12A 119.8(9) . . ?
C14A C13A H13A 120.1 . . ?
N2 C36 C23 116.9(7) . . ?
C37 C36 N2 110.7(8) . . ?
C37 C36 C23 132.3(8) . . ?
C59A C58A H58A 120.2 . . ?
C57A C58A C59A 119.5(9) . . ?
C57A C58A H58A 120.2 . . ?
C24A C29A H29A 118.8 . . ?
C28A C29A C24A 122.5(8) . . ?
C28A C29A H29A 118.8 . . ?
C53 C54 C59 123.1(8) . . ?
C53 C54 C55 117.5(9) . . ?
C55 C54 C59 118.9(9) . . ?
C30A C31A H31A 119.5 . . ?
C32A C31A C30A 121.0(8) . . ?
C32A C31A H31A 119.5 . . ?
N3 C21 Lu1 73.4(4) . . ?
N3 C21 C23 123.3(7) . . ?
C23 C21 Lu1 111.6(5) . . ?
C20 C21 Lu1 76.5(5) . . ?
C20 C21 N3 106.3(7) . . ?
C20 C21 C23 130.2(8) . . ?
C57A C56A H56A 120.7 . . ?
C55A C56A H56A 120.7 . . ?
C55A C56A C57A 118.7(9) . . ?
C4 C5 C18 105.4(6) . . ?
C4 C5 C12 109.7(7) . . ?
C12 C5 C18 108.4(7) . . ?
C6 C5 C18 111.3(7) . . ?
C6 C5 C4 114.7(7) . . ?
C6 C5 C12 107.3(7) . . ?
C60A C65A H65A 119.8 . . ?
C60A C65A C64A 120.4(10) . . ?
C64A C65A H65A 119.8 . . ?
O1 C57 C56 114.7(9) . . ?
C58 C57 O1 123.8(10) . . ?
C58 C57 C56 121.5(10) . . ?
C46A C41A C40A 121.6(9) . . ?
C46A C41A C42A 117.6(10) . . ?
C42A C41A C40A 120.8(10) . . ?
C12A C17A H17A 120.6 . . ?
C12A C17A C16A 118.9(9) . . ?
C16A C17A H17A 120.6 . . ?
N4A C53A C54A 127.5(8) . . ?
N4A C53A H53A 116.3 . . ?
C54A C53A H53A 116.3 . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A C11A 119.7(8) . . ?
C9A C10A H10A 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
N4 C53 C54 126.9(9) . . ?
N4 C53 H53 116.5 . . ?
C54 C53 H53 116.5 . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.4(8) . . ?
C9A C8A H8A 119.8 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.1(8) . . ?
C8A C9A H9A 120.0 . . ?
C25A C26A H26A 119.3 . . ?
C27A C26A C25A 121.4(9) . . ?
C27A C26A H26A 119.3 . . ?
O1A C57A C58A 123.4(9) . . ?
O1A C57A C56A 114.6(8) . . ?
C58A C57A C56A 121.9(9) . . ?
N6 C40 C41 115.2(9) . . ?
N6 C40 C47 125.0(8) . . ?
C41 C40 C47 119.7(9) . . ?
C60A C61A H61A 120.2 . . ?
C60A C61A C62A 119.7(10) . . ?
C62A C61A H61A 120.2 . . ?
C4 C3 H3 126.8 . . ?
C4 C3 C2 106.4(8) . . ?
C2 C3 H3 126.8 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.7(9) . . ?
C59 C58 H58 119.1 . . ?
C35 C30 C23 118.8(8) . . ?
C31 C30 C23 122.2(8) . . ?
C31 C30 C35 119.1(9) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(10) . . ?
C27 C26 H26 119.6 . . ?
C48A C47A C40A 119.2(8) . . ?
C48A C47A C52A 117.1(9) . . ?
C52A C47A C40A 123.2(8) . . ?
C47A C48A H48A 119.1 . . ?
C49A C48A C47A 121.9(10) . . ?
C49A C48A H48A 119.1 . . ?
C54A C55A H55A 118.5 . . ?
C56A C55A C54A 123.0(9) . . ?
C56A C55A H55A 118.5 . . ?
Lu1 C19 H19 125.4 . . ?
C18 C19 Lu1 74.4(5) . . ?
C18 C19 H19 125.4 . . ?
C18 C19 C20 108.4(7) . . ?
C20 C19 Lu1 74.4(5) . . ?
C20 C19 H19 125.4 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
N5 C59 C54 120.7(8) . . ?
N5 C59 C58 122.7(8) . . ?
C58 C59 C54 116.6(8) . . ?
C33A C34A H34A 120.7 . . ?
C33A C34A C35A 118.6(9) . . ?
C35A C34A H34A 120.7 . . ?
C13 C12 C5 122.7(8) . . ?
C13 C12 C17 116.8(9) . . ?
C17 C12 C5 120.2(8) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A C17A 119.8(9) . . ?
C15A C16A H16A 120.1 . . ?
C3 C2 H2 126.8 . . ?
C1 C2 C3 106.5(8) . . ?
C1 C2 H2 126.8 . . ?
C37A C38A H38A 127.2 . . ?
C39A C38A C37A 105.5(7) . . ?
C39A C38A H38A 127.2 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.3(9) . . ?
C56 C55 H55 118.8 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.7(10) . . ?
C15A C14A H14A 119.7 . . ?
Lu1 C20 H20 125.0 . . ?
C21 C20 Lu1 74.3(5) . . ?
C21 C20 C19 108.9(8) . . ?
C21 C20 H20 125.0 . . ?
C19 C20 Lu1 76.3(5) . . ?
C19 C20 H20 125.0 . . ?
C42 C41 C40 122.2(10) . . ?
C46 C41 C40 122.5(11) . . ?
C46 C41 C42 115.2(10) . . ?
C65A C60A N4A 116.7(8) . . ?
C61A C60A N4A 123.0(9) . . ?
C61A C60A C65A 120.3(9) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A C31A 120.5(9) . . ?
C33A C32A H32A 119.8 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(10) . . ?
C34 C35 H35 119.9 . . ?
O1A C66A H66A 109.5 . . ?
O1A C66A H66B 109.5 . . ?
O1A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C11 C6 C5 123.9(8) . . ?
C11 C6 C7 116.9(9) . . ?
C7 C6 C5 119.1(8) . . ?
C36 C37 H37 126.6 . . ?
C36 C37 C38 106.9(9) . . ?
C38 C37 H37 126.6 . . ?
C16A C15A H15A 119.7 . . ?
C14A C15A C16A 120.6(9) . . ?
C14A C15A H15A 119.7 . . ?
C26A C27A H27A 120.2 . . ?
C26A C27A C28A 119.6(8) . . ?
C28A C27A H27A 120.2 . . ?
C29A C28A C27A 118.9(8) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A C34A 120.6(9) . . ?
C32A C33A H33A 119.7 . . ?
C30A C35A C34A 122.0(9) . . ?
C30A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(10) . . ?
C27 C28 H28 120.2 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C26 C27 C28 119.8(10) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C37 C38 H38 126.4 . . ?
C39 C38 C37 107.2(9) . . ?
C39 C38 H38 126.4 . . ?
C47A C52A H52A 120.2 . . ?
C51A C52A C47A 119.6(10) . . ?
C51A C52A H52A 120.2 . . ?
C6 C11 H11 118.9 . . ?
C6 C11 C10 122.2(9) . . ?
C10 C11 H11 118.9 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.3(10) . . ?
C14 C13 H13 118.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(10) . . ?
C8 C7 H7 119.7 . . ?
C48 C47 C40 122.2(14) . . ?
C48 C47 C52 116.0(14) . . ?
C52 C47 C40 121.8(12) . . ?
C65 C60 N4 121.6(11) . . ?
C61 C60 N4 118.5(11) . . ?
C61 C60 C65 119.9(11) . . ?
N1 C1 H1 123.7 . . ?
C2 C1 N1 112.5(8) . . ?
C2 C1 H1 123.7 . . ?
N2 C39 H39 125.0 . . ?
C38 C39 N2 109.9(9) . . ?
C38 C39 H39 125.0 . . ?
C41A C46A H46A 118.1 . . ?
C41A C46A C45A 123.9(11) . . ?
C45A C46A H46A 118.1 . . ?
C65A C64A H64A 120.6 . . ?
C65A C64A C63A 118.7(11) . . ?
C63A C64A H64A 120.6 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.8(11) . . ?
C33 C34 H34 119.1 . . ?
C57 C56 H56 120.6 . . ?
C55 C56 C57 118.9(10) . . ?
C55 C56 H56 120.6 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.5(10) . . ?
C16 C17 H17 119.8 . . ?
C60 C65 H65 121.0 . . ?
C64 C65 C60 118.0(13) . . ?
C64 C65 H65 121.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0(12) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A C42A 121.2(13) . . ?
C44A C43A H43A 119.4 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(11) . . ?
C15 C16 H16 120.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(10) . . ?
C9 C10 H10 119.8 . . ?
C61A C62A H62A 120.4 . . ?
C63A C62A C61A 119.2(11) . . ?
C63A C62A H62A 120.4 . . ?
C49A C50A H50A 119.9 . . ?
C49A C50A C51A 120.3(11) . . ?
C51A C50A H50A 119.9 . . ?
C45 C44 H44 118.2 . . ?
C45 C44 C43 123.6(13) . . ?
C43 C44 H44 118.2 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(11) . . ?
C8 C9 H9 120.5 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.2(14) . . ?
C62 C61 H61 119.9 . . ?
C41 C42 H42 118.1 . . ?
C41 C42 C43 123.8(12) . . ?
C43 C42 H42 118.1 . . ?
C34 C33 H33 121.0 . . ?
C34 C33 C32 118.0(11) . . ?
C32 C33 H33 121.0 . . ?
C41 C46 H46 119.2 . . ?
C41 C46 C45 121.6(12) . . ?
C45 C46 H46 119.2 . . ?
C48A C49A C50A 120.3(11) . . ?
C48A C49A H49A 119.9 . . ?
C50A C49A H49A 119.9 . . ?
C64A C63A H63A 119.2 . . ?
C62A C63A C64A 121.7(11) . . ?
C62A C63A H63A 119.2 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(11) . . ?
C15 C14 H14 120.6 . . ?
C52A C51A H51A 119.6 . . ?
C50A C51A C52A 120.8(11) . . ?
C50A C51A H51A 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(10) . . ?
C9 C8 H8 119.6 . . ?
O1 C66 H66D 109.5 . . ?
O1 C66 H66E 109.5 . . ?
O1 C66 H66F 109.5 . . ?
H66D C66 H66E 109.5 . . ?
H66D C66 H66F 109.5 . . ?
H66E C66 H66F 109.5 . . ?
C16 C15 C14 121.8(12) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C44 C45 C46 117.6(13) . . ?
C44 C45 H45 121.2 . . ?
C46 C45 H45 121.2 . . ?
C46A C45A H45A 122.0 . . ?
C44A C45A C46A 116.0(13) . . ?
C44A C45A H45A 122.0 . . ?
C65 C64 H64 120.6 . . ?
C63 C64 C65 118.9(14) . . ?
C63 C64 H64 120.6 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C44 C43 C42 117.8(14) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C64 C63 H63 117.3 . . ?
C64 C63 C62 125.4(15) . . ?
C62 C63 H63 117.3 . . ?
C43A C44A C45A 121.2(12) . . ?
C43A C44A H44A 119.4 . . ?
C45A C44A H44A 119.4 . . ?
C61 C62 H62 121.3 . . ?
C63 C62 C61 117.5(15) . . ?
C63 C62 H62 121.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(16) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(18) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 117.6 . . ?
C49 C50 C51 124.8(19) . . ?
C51 C50 H50 117.6 . . ?
C47 C52 H52 117.7 . . ?
C47 C52 C51 124.7(15) . . ?
C51 C52 H52 117.7 . . ?
C50 C51 C52 113.9(17) . . ?
C50 C51 H51 123.1 . . ?
C52 C51 H51 123.1 . . ?
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 N1A 2.232(6) . ?
Lu1A N3A 2.691(5) . ?
Lu1A N5A 2.283(6) . ?
Lu1A N2A 2.256(5) . ?
Lu1A C18A 2.734(7) . ?
Lu1A N4A 2.316(6) . ?
Lu1A C21A 2.751(6) . ?
Lu1A C20A 2.796(7) . ?
Lu1A C19A 2.763(7) . ?
Lu1 N3 2.686(6) . ?
Lu1 N5 2.255(7) . ?
Lu1 N1 2.262(7) . ?
Lu1 N2 2.223(7) . ?
Lu1 C18 2.746(8) . ?
Lu1 N4 2.344(7) . ?
Lu1 C21 2.726(8) . ?
Lu1 C19 2.778(8) . ?
Lu1 C20 2.754(8) . ?
N1A C4A 1.394(8) . ?
N1A C1A 1.371(9) . ?
N3A C18A 1.406(8) . ?
N3A C21A 1.406(8) . ?
N3A C22A 1.457(8) . ?
N5A N6A 1.424(8) . ?
N5A C59A 1.392(9) . ?
N2A C36A 1.399(8) . ?
N2A C39A 1.364(9) . ?
C18A C5A 1.527(9) . ?
C18A C19A 1.356(9) . ?
N3 C18 1.396(9) . ?
N3 C22 1.448(9) . ?
N3 C21 1.402(9) . ?
O1A C57A 1.350(10) . ?
O1A C66A 1.436(12) . ?
N5 N6 1.438(9) . ?
N5 C59 1.351(10) . ?
N6A C40A 1.304(9) . ?
O1 C57 1.355(11) . ?
O1 C66 1.408(12) . ?
N1 C4 1.406(10) . ?
N1 C1 1.367(10) . ?
N4A C53A 1.309(9) . ?
N4A C60A 1.446(10) . ?
C5A C4A 1.514(9) . ?
C5A C6A 1.531(9) . ?
C5A C12A 1.567(9) . ?
C23A C36A 1.505(9) . ?
C23A C21A 1.520(9) . ?
C23A C30A 1.548(10) . ?
C23A C24A 1.554(9) . ?
N6 C40 1.254(10) . ?
C36A C37A 1.372(9) . ?
C59A C54A 1.434(11) . ?
C59A C58A 1.395(10) . ?
N2 C36 1.375(10) . ?
N2 C39 1.399(11) . ?
C21A C20A 1.378(9) . ?
C4A C3A 1.370(10) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.374(10) . ?
C20A H20A 0.9800 . ?
C20A C19A 1.420(9) . ?
C22A H22A 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C19A H19A 0.9800 . ?
C6A C7A 1.384(10) . ?
C6A C11A 1.370(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.385(10) . ?
C3A H3A 0.9300 . ?
C3A C2A 1.414(10) . ?
C30A C31A 1.384(10) . ?
C30A C35A 1.382(10) . ?
C12A C13A 1.391(10) . ?
C12A C17A 1.369(10) . ?
C2A H2A 0.9300 . ?
C24A C25A 1.389(10) . ?
C24A C29A 1.389(10) . ?
C18 C5 1.542(11) . ?
C18 C19 1.365(10) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.407(10) . ?
C54A C53A 1.395(11) . ?
C54A C55A 1.414(11) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.395(10) . ?
N4 C53 1.288(10) . ?
N4 C60 1.444(12) . ?
C24 C23 1.523(11) . ?
C24 C25 1.361(11) . ?
C24 C29 1.384(11) . ?
C40A C41A 1.471(12) . ?
C40A C47A 1.460(12) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.386(11) . ?
C4 C5 1.536(11) . ?
C4 C3 1.363(11) . ?
C22 H22D 0.9600 . ?
C22 H22E 0.9600 . ?
C22 H22F 0.9600 . ?
C39A H39A 0.9300 . ?
C39A C38A 1.359(10) . ?
C23 C36 1.536(11) . ?
C23 C21 1.505(10) . ?
C23 C30 1.560(11) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.374(11) . ?
C36 C37 1.370(11) . ?
C58A H58A 0.9300 . ?
C58A C57A 1.385(11) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.368(10) . ?
C54 C53 1.415(12) . ?
C54 C59 1.442(11) . ?
C54 C55 1.419(12) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.378(11) . ?
C21 C20 1.379(11) . ?
C56A H56A 0.9300 . ?
C56A C57A 1.392(12) . ?
C56A C55A 1.343(11) . ?
C5 C12 1.537(12) . ?
C5 C6 1.527(12) . ?
C65A H65A 0.9300 . ?
C65A C60A 1.373(11) . ?
C65A C64A 1.377(12) . ?
C57 C58 1.350(12) . ?
C57 C56 1.409(13) . ?
C41A C46A 1.371(13) . ?
C41A C42A 1.406(12) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.399(11) . ?
C53A H53A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C9A 1.353(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(12) . ?
C53 H53 0.9300 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.353(11) . ?
C9A H9A 0.9300 . ?
C26A H26A 0.9300 . ?
C26A C27A 1.335(12) . ?
C40 C41 1.469(12) . ?
C40 C47 1.489(15) . ?
C61A H61A 0.9300 . ?
C61A C60A 1.368(12) . ?
C61A C62A 1.400(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.405(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.436(11) . ?
C30 C35 1.390(12) . ?
C30 C31 1.355(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.337(12) . ?
C47A C48A 1.390(11) . ?
C47A C52A 1.410(12) . ?
C48A H48A 0.9300 . ?
C48A C49A 1.346(13) . ?
C55A H55A 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.397(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.382(12) . ?
C34A H34A 0.9300 . ?
C34A C33A 1.375(12) . ?
C34A C35A 1.383(11) . ?
C12 C13 1.375(12) . ?
C12 C17 1.405(12) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.382(13) . ?
C2 H2 0.9300 . ?
C2 C1 1.359(12) . ?
C38A H38A 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.355(12) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.338(13) . ?
C20 H20 0.9800 . ?
C41 C42 1.362(14) . ?
C41 C46 1.361(14) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.348(12) . ?
C35 H35 0.9300 . ?
C35 C34 1.385(13) . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C6 C11 1.372(11) . ?
C6 C7 1.399(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(13) . ?
C15A H15A 0.9300 . ?
C27A H27A 0.9300 . ?
C27A C28A 1.404(12) . ?
C28A H28A 0.9300 . ?
C33A H33A 0.9300 . ?
C35A H35A 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.362(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.409(13) . ?
C27 H27 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.366(13) . ?
C52A H52A 0.9300 . ?
C52A C51A 1.369(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.387(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(13) . ?
C47 C48 1.345(16) . ?
C47 C52 1.366(17) . ?
C60 C65 1.429(14) . ?
C60 C61 1.370(15) . ?
C1 H1 0.9300 . ?
C39 H39 0.9300 . ?
C46A H46A 0.9300 . ?
C46A C45A 1.422(14) . ?
C64A H64A 0.9300 . ?
C64A C63A 1.382(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.353(14) . ?
C56 H56 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.392(13) . ?
C65 H65 0.9300 . ?
C65 C64 1.411(15) . ?
C42A H42A 0.9300 . ?
C42A C43A 1.399(14) . ?
C43A H43A 0.9300 . ?
C43A C44A 1.358(16) . ?
C16 H16 0.9300 . ?
C16 C15 1.346(14) . ?
C10 H10 0.9300 . ?
C10 C9 1.354(13) . ?
C62A H62A 0.9300 . ?
C62A C63A 1.349(14) . ?
C50A H50A 0.9300 . ?
C50A C49A 1.355(14) . ?
C50A C51A 1.362(14) . ?
C44 H44 0.9300 . ?
C44 C45 1.309(16) . ?
C44 C43 1.321(16) . ?
C9 H9 0.9300 . ?
C9 C8 1.380(14) . ?
C61 H61 0.9300 . ?
C61 C62 1.415(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.375(14) . ?
C33 H33 0.9300 . ?
C33 C32 1.385(15) . ?
C46 H46 0.9300 . ?
C46 C45 1.429(14) . ?
C49A H49A 0.9300 . ?
C63A H63A 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.357(14) . ?
C51A H51A 0.9300 . ?
C8 H8 0.9300 . ?
C66 H66D 0.9600 . ?
C66 H66E 0.9600 . ?
C66 H66F 0.9600 . ?
C15 H15 0.9300 . ?
C45 H45 0.9300 . ?
C45A H45A 0.9300 . ?
C45A C44A 1.412(16) . ?
C64 H64 0.9300 . ?
C64 C63 1.327(18) . ?
C32 H32 0.9300 . ?
C43 H43 0.9300 . ?
C63 H63 0.9300 . ?
C63 C62 1.346(18) . ?
C44A H44A 0.9300 . ?
C62 H62 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.418(18) . ?
C49 H49 0.9300 . ?
C49 C50 1.31(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.35(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.430(18) . ?
C51 H51 0.9300 . ?
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
_geom_torsion_publ_flag
Lu1A N1A C4A C5A -18.0(8) . . . . ?
Lu1A N1A C4A C3A 160.1(5) . . . . ?
Lu1A N1A C1A C2A -161.8(5) . . . . ?
Lu1A N3A C18A C5A -103.7(6) . . . . ?
Lu1A N3A C18A C19A 70.0(5) . . . . ?
Lu1A N3A C21A C23A 105.4(6) . . . . ?
Lu1A N3A C21A C20A -70.3(5) . . . . ?
Lu1A N5A N6A C40A 88.0(7) . . . . ?
Lu1A N5A C59A C54A -45.1(8) . . . . ?
Lu1A N5A C59A C58A 139.9(6) . . . . ?
Lu1A N2A C36A C23A 18.6(9) . . . . ?
Lu1A N2A C36A C37A -160.9(5) . . . . ?
Lu1A N2A C39A C38A 163.7(5) . . . . ?
Lu1A C18A C5A C4A -30.9(6) . . . . ?
Lu1A C18A C5A C6A -155.1(4) . . . . ?
Lu1A C18A C5A C12A 88.2(5) . . . . ?
Lu1A C18A C19A C20A 69.3(5) . . . . ?
Lu1A N4A C53A C54A 28.0(11) . . . . ?
Lu1A N4A C60A C65A -64.2(9) . . . . ?
Lu1A N4A C60A C61A 115.5(8) . . . . ?
Lu1A C21A C20A C19A -66.8(5) . . . . ?
Lu1A C20A C19A C18A -68.0(5) . . . . ?
Lu1 N3 C18 C5 -105.8(7) . . . . ?
Lu1 N3 C18 C19 69.8(6) . . . . ?
Lu1 N3 C21 C23 105.3(7) . . . . ?
Lu1 N3 C21 C20 -70.1(6) . . . . ?
Lu1 N5 N6 C40 -107.6(8) . . . . ?
Lu1 N5 C59 C54 44.9(10) . . . . ?
Lu1 N5 C59 C58 -138.3(7) . . . . ?
Lu1 N1 C4 C5 -19.7(11) . . . . ?
Lu1 N1 C4 C3 163.7(6) . . . . ?
Lu1 N1 C1 C2 -165.4(6) . . . . ?
Lu1 N2 C36 C23 20.5(11) . . . . ?
Lu1 N2 C36 C37 -161.7(7) . . . . ?
Lu1 N2 C39 C38 163.1(7) . . . . ?
Lu1 C18 C5 C4 -30.5(8) . . . . ?
Lu1 C18 C5 C12 86.9(7) . . . . ?
Lu1 C18 C5 C6 -155.3(5) . . . . ?
Lu1 C18 C19 C20 67.2(6) . . . . ?
Lu1 N4 C53 C54 -26.7(12) . . . . ?
Lu1 N4 C60 C65 -114.5(10) . . . . ?
Lu1 N4 C60 C61 63.5(12) . . . . ?
Lu1 C21 C20 C19 -69.1(6) . . . . ?
Lu1 C19 C20 C21 67.8(6) . . . . ?
N1A C4A C3A C2A 0.9(8) . . . . ?
N1A C1A C2A C3A -1.0(9) . . . . ?
N3A C18A C5A C4A 51.6(8) . . . . ?
N3A C18A C5A C6A -72.6(8) . . . . ?
N3A C18A C5A C12A 170.7(6) . . . . ?
N3A C18A C19A Lu1A -67.5(4) . . . . ?
N3A C18A C19A C20A 1.8(8) . . . . ?
N3A C21A C20A Lu1A 67.0(4) . . . . ?
N3A C21A C20A C19A 0.2(7) . . . . ?
N5A N6A C40A C41A -177.6(6) . . . . ?
N5A N6A C40A C47A 4.8(11) . . . . ?
N5A C59A C54A C53A -6.9(12) . . . . ?
N5A C59A C54A C55A -179.0(7) . . . . ?
N5A C59A C58A C57A 179.5(7) . . . . ?
N2A C36A C37A C38A -0.2(9) . . . . ?
N2A C39A C38A C37A -1.5(10) . . . . ?
C18A N3A C21A Lu1A 71.2(4) . . . . ?
C18A N3A C21A C23A 176.5(6) . . . . ?
C18A N3A C21A C20A 0.9(7) . . . . ?
C18A C5A C4A N1A 32.8(7) . . . . ?
C18A C5A C4A C3A -144.7(8) . . . . ?
C18A C5A C6A C7A -177.5(6) . . . . ?
C18A C5A C6A C11A -0.3(10) . . . . ?
C18A C5A C12A C13A -107.7(7) . . . . ?
C18A C5A C12A C17A 71.9(8) . . . . ?
N3 C18 C5 C4 52.7(10) . . . . ?
N3 C18 C5 C12 170.0(7) . . . . ?
N3 C18 C5 C6 -72.2(9) . . . . ?
N3 C18 C19 Lu1 -66.9(5) . . . . ?
N3 C18 C19 C20 0.3(9) . . . . ?
N3 C21 C20 Lu1 67.9(5) . . . . ?
N3 C21 C20 C19 -1.2(9) . . . . ?
N5 N6 C40 C41 -179.2(7) . . . . ?
N5 N6 C40 C47 -2.2(14) . . . . ?
N6A N5A C59A C54A 167.2(6) . . . . ?
N6A N5A C59A C58A -7.9(9) . . . . ?
N6A C40A C41A C46A 36.0(12) . . . . ?
N6A C40A C41A C42A -143.8(8) . . . . ?
N6A C40A C47A C48A -134.6(9) . . . . ?
N6A C40A C47A C52A 53.2(12) . . . . ?
O1 C57 C58 C59 -177.2(8) . . . . ?
O1 C57 C56 C55 179.2(8) . . . . ?
N1 C4 C5 C18 33.0(10) . . . . ?
N1 C4 C5 C12 -83.5(9) . . . . ?
N1 C4 C5 C6 155.7(7) . . . . ?
N1 C4 C3 C2 -0.2(10) . . . . ?
C5A C18A C19A Lu1A 105.5(7) . . . . ?
C5A C18A C19A C20A 174.8(6) . . . . ?
C5A C4A C3A C2A 178.5(7) . . . . ?
C5A C6A C7A C8A 178.1(7) . . . . ?
C5A C6A C11A C10A -176.9(7) . . . . ?
C5A C12A C13A C14A 179.2(7) . . . . ?
C5A C12A C17A C16A -179.0(7) . . . . ?
C23A C36A C37A C38A -179.5(7) . . . . ?
C23A C21A C20A Lu1A -108.3(7) . . . . ?
C23A C21A C20A C19A -175.2(6) . . . . ?
C23A C30A C31A C32A 177.9(8) . . . . ?
C23A C30A C35A C34A -177.0(8) . . . . ?
C23A C24A C25A C26A 176.6(7) . . . . ?
C23A C24A C29A C28A -177.6(8) . . . . ?
N6 N5 C59 C54 -173.8(7) . . . . ?
N6 N5 C59 C58 3.1(11) . . . . ?
N6 C40 C41 C42 14.0(14) . . . . ?
N6 C40 C41 C46 -162.4(10) . . . . ?
N6 C40 C47 C48 -101.3(13) . . . . ?
N6 C40 C47 C52 77.0(16) . . . . ?
C36A N2A C39A C38A 1.4(9) . . . . ?
C36A C23A C21A Lu1A 30.9(6) . . . . ?
C36A C23A C21A N3A -52.5(8) . . . . ?
C36A C23A C21A C20A 122.2(7) . . . . ?
C36A C23A C30A C31A -18.6(9) . . . . ?
C36A C23A C30A C35A 161.1(7) . . . . ?
C36A C23A C24A C25A 126.9(8) . . . . ?
C36A C23A C24A C29A -59.9(9) . . . . ?
C36A C37A C38A C39A 1.0(9) . . . . ?
C59A N5A N6A C40A -128.7(7) . . . . ?
C59A C54A C53A N4A 16.6(14) . . . . ?
C59A C54A C55A C56A 1.4(13) . . . . ?
C59A C58A C57A O1A 177.1(7) . . . . ?
C59A C58A C57A C56A -2.8(13) . . . . ?
N2 C36 C37 C38 0.6(12) . . . . ?
C21A N3A C18A Lu1A -71.7(4) . . . . ?
C21A N3A C18A C5A -175.4(6) . . . . ?
C21A N3A C18A C19A -1.7(7) . . . . ?
C21A C23A C36A N2A -32.6(8) . . . . ?
C21A C23A C36A C37A 146.8(8) . . . . ?
C21A C23A C30A C31A 98.7(8) . . . . ?
C21A C23A C30A C35A -81.6(8) . . . . ?
C21A C23A C24A C25A 8.6(10) . . . . ?
C21A C23A C24A C29A -178.2(7) . . . . ?
C21A C20A C19A Lu1A 66.8(5) . . . . ?
C21A C20A C19A C18A -1.3(8) . . . . ?
C4A N1A C1A C2A 1.6(8) . . . . ?
C4A C5A C6A C7A 60.7(8) . . . . ?
C4A C5A C6A C11A -122.1(7) . . . . ?
C4A C5A C12A C13A 9.2(9) . . . . ?
C4A C5A C12A C17A -171.3(6) . . . . ?
C4A C3A C2A C1A 0.1(8) . . . . ?
C1A N1A C4A C5A -179.6(6) . . . . ?
C1A N1A C4A C3A -1.5(7) . . . . ?
C22A N3A C18A Lu1A 110.2(6) . . . . ?
C22A N3A C18A C5A 6.5(10) . . . . ?
C22A N3A C18A C19A -179.8(6) . . . . ?
C22A N3A C21A Lu1A -110.7(6) . . . . ?
C22A N3A C21A C23A -5.3(10) . . . . ?
C22A N3A C21A C20A 179.0(6) . . . . ?
C19A C18A C5A C4A -120.5(8) . . . . ?
C19A C18A C5A C6A 115.3(8) . . . . ?
C19A C18A C5A C12A -1.4(10) . . . . ?
C6A C5A C4A N1A 157.8(6) . . . . ?
C6A C5A C4A C3A -19.7(10) . . . . ?
C6A C5A C12A C13A 131.2(7) . . . . ?
C6A C5A C12A C17A -49.3(8) . . . . ?
C6A C7A C8A C9A -0.1(13) . . . . ?
C6A C11A C10A C9A -2.1(13) . . . . ?
C7A C6A C11A C10A 0.3(11) . . . . ?
C7A C8A C9A C10A -1.7(14) . . . . ?
C30A C23A C36A N2A 86.1(7) . . . . ?
C30A C23A C36A C37A -94.6(9) . . . . ?
C30A C23A C21A Lu1A -90.0(6) . . . . ?
C30A C23A C21A N3A -173.4(6) . . . . ?
C30A C23A C21A C20A 1.2(9) . . . . ?
C30A C23A C24A C25A -109.4(8) . . . . ?
C30A C23A C24A C29A 63.8(9) . . . . ?
C30A C31A C32A C33A 0.7(15) . . . . ?
C12A C5A C4A N1A -83.4(7) . . . . ?
C12A C5A C4A C3A 99.2(9) . . . . ?
C12A C5A C6A C7A -60.8(8) . . . . ?
C12A C5A C6A C11A 116.4(7) . . . . ?
C12A C13A C14A C15A 0.7(14) . . . . ?
C12A C17A C16A C15A -1.1(13) . . . . ?
C24A C23A C36A N2A -152.9(6) . . . . ?
C24A C23A C36A C37A 26.4(11) . . . . ?
C24A C23A C21A Lu1A 152.8(4) . . . . ?
C24A C23A C21A N3A 69.4(8) . . . . ?
C24A C23A C21A C20A -115.9(7) . . . . ?
C24A C23A C30A C31A -142.4(7) . . . . ?
C24A C23A C30A C35A 37.2(9) . . . . ?
C24A C25A C26A C27A -0.8(14) . . . . ?
C24A C29A C28A C27A 2.5(14) . . . . ?
C18 N3 C21 Lu1 71.5(5) . . . . ?
C18 N3 C21 C23 176.9(7) . . . . ?
C18 N3 C21 C20 1.4(9) . . . . ?
C18 C5 C12 C13 -115.8(10) . . . . ?
C18 C5 C12 C17 70.3(11) . . . . ?
C18 C5 C6 C11 -6.6(12) . . . . ?
C18 C5 C6 C7 178.6(8) . . . . ?
C18 C19 C20 Lu1 -67.2(6) . . . . ?
C18 C19 C20 C21 0.6(10) . . . . ?
C11A C6A C7A C8A 0.7(11) . . . . ?
C11A C10A C9A C8A 2.7(14) . . . . ?
C54A C59A C58A C57A 4.5(11) . . . . ?
N4 C60 C65 C64 178.2(10) . . . . ?
N4 C60 C61 C62 -178.6(10) . . . . ?
C24 C23 C36 N2 -157.0(7) . . . . ?
C24 C23 C36 C37 25.7(13) . . . . ?
C24 C23 C21 Lu1 153.5(5) . . . . ?
C24 C23 C21 N3 69.7(9) . . . . ?
C24 C23 C21 C20 -116.1(9) . . . . ?
C24 C23 C30 C35 47.6(11) . . . . ?
C24 C23 C30 C31 -132.3(9) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C29 C28 C27 1.4(14) . . . . ?
C40A C41A C46A C45A -179.8(9) . . . . ?
C40A C41A C42A C43A 177.2(9) . . . . ?
C40A C47A C48A C49A -174.9(9) . . . . ?
C40A C47A C52A C51A 172.6(8) . . . . ?
C25A C24A C29A C28A -4.1(12) . . . . ?
C25A C26A C27A C28A -0.9(15) . . . . ?
C4 N1 C1 C2 -2.1(10) . . . . ?
C4 C5 C12 C13 -1.2(13) . . . . ?
C4 C5 C12 C17 -175.1(9) . . . . ?
C4 C5 C6 C11 -126.1(9) . . . . ?
C4 C5 C6 C7 59.1(11) . . . . ?
C4 C3 C2 C1 -1.1(11) . . . . ?
C22 N3 C18 Lu1 111.1(7) . . . . ?
C22 N3 C18 C5 5.4(11) . . . . ?
C22 N3 C18 C19 -179.1(7) . . . . ?
C22 N3 C21 Lu1 -110.5(7) . . . . ?
C22 N3 C21 C23 -5.2(12) . . . . ?
C22 N3 C21 C20 179.4(7) . . . . ?
C39A N2A C36A C23A 178.8(6) . . . . ?
C39A N2A C36A C37A -0.7(8) . . . . ?
C23 C24 C25 C26 -179.4(8) . . . . ?
C23 C24 C29 C28 179.5(8) . . . . ?
C23 C36 C37 C38 177.9(9) . . . . ?
C23 C21 C20 Lu1 -107.1(9) . . . . ?
C23 C21 C20 C19 -176.2(8) . . . . ?
C23 C30 C35 C34 -178.6(9) . . . . ?
C23 C30 C31 C32 177.9(9) . . . . ?
C13A C12A C17A C16A 0.6(12) . . . . ?
C13A C14A C15A C16A -1.3(15) . . . . ?
C36 N2 C39 C38 -0.6(11) . . . . ?
C36 C23 C21 Lu1 30.5(7) . . . . ?
C36 C23 C21 N3 -53.4(10) . . . . ?
C36 C23 C21 C20 120.9(9) . . . . ?
C36 C23 C30 C35 170.2(8) . . . . ?
C36 C23 C30 C31 -9.7(12) . . . . ?
C36 C37 C38 C39 -0.9(13) . . . . ?
C58A C59A C54A C53A 168.3(8) . . . . ?
C58A C59A C54A C55A -3.8(11) . . . . ?
C29A C24A C25A C26A 3.2(12) . . . . ?
C54 C55 C56 C57 -0.9(14) . . . . ?
C31A C30A C35A C34A 2.7(12) . . . . ?
C31A C32A C33A C34A -0.4(16) . . . . ?
C21 N3 C18 Lu1 -70.9(5) . . . . ?
C21 N3 C18 C5 -176.7(7) . . . . ?
C21 N3 C18 C19 -1.1(9) . . . . ?
C21 C23 C36 N2 -33.5(10) . . . . ?
C21 C23 C36 C37 149.3(10) . . . . ?
C21 C23 C30 C35 -74.8(10) . . . . ?
C21 C23 C30 C31 105.3(10) . . . . ?
C5 C18 C19 Lu1 108.2(8) . . . . ?
C5 C18 C19 C20 175.5(8) . . . . ?
C5 C4 C3 C2 -176.3(9) . . . . ?
C5 C12 C13 C14 -177.1(10) . . . . ?
C5 C12 C17 C16 179.2(10) . . . . ?
C5 C6 C11 C10 -175.1(9) . . . . ?
C5 C6 C7 C8 176.6(9) . . . . ?
C65A C64A C63A C62A -2.8(15) . . . . ?
C57 C58 C59 N5 179.8(8) . . . . ?
C57 C58 C59 C54 -3.2(13) . . . . ?
C41A C40A C47A C48A 47.8(11) . . . . ?
C41A C40A C47A C52A -124.4(9) . . . . ?
C41A C46A C45A C44A 2.4(17) . . . . ?
C41A C42A C43A C44A 2.8(17) . . . . ?
C17A C12A C13A C14A -0.4(12) . . . . ?
C17A C16A C15A C14A 1.4(15) . . . . ?
C53A N4A C60A C65A 135.2(8) . . . . ?
C53A N4A C60A C61A -45.1(11) . . . . ?
C53A C54A C55A C56A -171.5(9) . . . . ?
C25 C24 C23 C36 120.0(9) . . . . ?
C25 C24 C23 C21 0.3(11) . . . . ?
C25 C24 C23 C30 -119.0(9) . . . . ?
C25 C24 C29 C28 -3.2(13) . . . . ?
C25 C26 C27 C28 0.1(15) . . . . ?
C53 N4 C60 C65 47.8(13) . . . . ?
C53 N4 C60 C61 -134.2(10) . . . . ?
C53 C54 C59 N5 6.8(13) . . . . ?
C53 C54 C59 C58 -170.3(8) . . . . ?
C53 C54 C55 C56 172.7(9) . . . . ?
C26A C27A C28A C29A 0.1(15) . . . . ?
C57A C56A C55A C54A 0.4(14) . . . . ?
C40 C41 C42 C43 -179.9(10) . . . . ?
C40 C41 C46 C45 178.7(9) . . . . ?
C40 C47 C48 C49 -179.4(11) . . . . ?
C40 C47 C52 C51 178.2(13) . . . . ?
C61A C62A C63A C64A 1.6(16) . . . . ?
C3 C4 C5 C18 -151.2(9) . . . . ?
C3 C4 C5 C12 92.4(11) . . . . ?
C3 C4 C5 C6 -28.5(13) . . . . ?
C3 C2 C1 N1 2.1(11) . . . . ?
C58 C57 C56 C55 -1.6(14) . . . . ?
C30 C23 C36 N2 82.5(9) . . . . ?
C30 C23 C36 C37 -94.7(12) . . . . ?
C30 C23 C21 Lu1 -86.7(6) . . . . ?
C30 C23 C21 N3 -170.6(7) . . . . ?
C30 C23 C21 C20 3.7(12) . . . . ?
C30 C35 C34 C33 -1.4(17) . . . . ?
C30 C31 C32 C33 2.9(17) . . . . ?
C47A C40A C41A C46A -146.1(9) . . . . ?
C47A C40A C41A C42A 34.0(11) . . . . ?
C47A C48A C49A C50A 2.0(16) . . . . ?
C47A C52A C51A C50A 2.0(15) . . . . ?
C48A C47A C52A C51A 0.2(13) . . . . ?
C55A C54A C53A N4A -171.2(8) . . . . ?
C55A C56A C57A O1A -179.6(8) . . . . ?
C55A C56A C57A C58A 0.3(14) . . . . ?
C19 C18 C5 C4 -121.9(9) . . . . ?
C19 C18 C5 C12 -4.5(12) . . . . ?
C19 C18 C5 C6 113.3(10) . . . . ?
C29 C24 C23 C36 -62.9(10) . . . . ?
C29 C24 C23 C21 177.4(7) . . . . ?
C29 C24 C23 C30 58.1(10) . . . . ?
C29 C24 C25 C26 3.5(13) . . . . ?
C29 C28 C27 C26 0.2(15) . . . . ?
C59 N5 N6 C40 110.7(9) . . . . ?
C59 C54 C53 N4 -15.9(15) . . . . ?
C59 C54 C55 C56 1.1(13) . . . . ?
C12 C5 C6 C11 111.8(10) . . . . ?
C12 C5 C6 C7 -63.0(10) . . . . ?
C12 C13 C14 C15 1.2(19) . . . . ?
C12 C17 C16 C15 -5.3(19) . . . . ?
C55 C54 C53 N4 172.8(9) . . . . ?
C55 C54 C59 N5 177.9(8) . . . . ?
C55 C54 C59 C58 0.8(12) . . . . ?
C41 C40 C47 C48 75.6(15) . . . . ?
C41 C40 C47 C52 -106.1(13) . . . . ?
C41 C42 C43 C44 -0.4(19) . . . . ?
C41 C46 C45 C44 2.6(18) . . . . ?
C60A N4A C53A C54A -169.1(8) . . . . ?
C60A C65A C64A C63A 1.6(14) . . . . ?
C60A C61A C62A C63A 0.7(14) . . . . ?
C35 C30 C31 C32 -2.0(15) . . . . ?
C35 C34 C33 C32 2.2(18) . . . . ?
C66A O1A C57A C58A -0.1(13) . . . . ?
C66A O1A C57A C56A 179.9(8) . . . . ?
C6 C5 C12 C13 123.9(10) . . . . ?
C6 C5 C12 C17 -50.0(11) . . . . ?
C6 C11 C10 C9 -1.8(16) . . . . ?
C6 C7 C8 C9 -0.8(17) . . . . ?
C37 C38 C39 N2 0.9(13) . . . . ?
C33A C34A C35A C30A -2.5(14) . . . . ?
C35A C30A C31A C32A -1.8(12) . . . . ?
C35A C34A C33A C32A 1.3(15) . . . . ?
C31 C30 C35 C34 1.3(15) . . . . ?
C52A C47A C48A C49A -2.2(14) . . . . ?
C11 C6 C7 C8 1.4(15) . . . . ?
C11 C10 C9 C8 2.4(17) . . . . ?
C13 C12 C17 C16 5.0(16) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C7 C6 C11 C10 -0.1(15) . . . . ?
C47 C40 C41 C42 -163.2(11) . . . . ?
C47 C40 C41 C46 20.4(15) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C47 C52 C51 C50 2(2) . . . . ?
C60 N4 C53 C54 169.9(9) . . . . ?
C60 C65 C64 C63 -1.5(18) . . . . ?
C60 C61 C62 C63 2.2(19) . . . . ?
C1 N1 C4 C5 178.0(7) . . . . ?
C1 N1 C4 C3 1.4(10) . . . . ?
C39 N2 C36 C23 -177.8(7) . . . . ?
C39 N2 C36 C37 0.0(10) . . . . ?
C46A C41A C42A C43A -2.7(14) . . . . ?
C46A C45A C44A C43A -2.4(18) . . . . ?
C64A C65A C60A N4A -179.6(7) . . . . ?
C64A C65A C60A C61A 0.7(13) . . . . ?
C34 C33 C32 C31 -2.9(18) . . . . ?
C56 C57 C58 C59 3.7(14) . . . . ?
C17 C12 C13 C14 -2.9(16) . . . . ?
C17 C16 C15 C14 3(2) . . . . ?
C65 C60 C61 C62 -0.6(18) . . . . ?
C65 C64 C63 C62 3(2) . . . . ?
C42A C41A C46A C45A 0.1(16) . . . . ?
C42A C43A C44A C45A -0.1(19) . . . . ?
C10 C9 C8 C7 -1.2(18) . . . . ?
C62A C61A C60A N4A 178.5(7) . . . . ?
C62A C61A C60A C65A -1.9(13) . . . . ?
C61 C60 C65 C64 0.2(17) . . . . ?
C42 C41 C46 C45 2.0(16) . . . . ?
C46 C41 C42 C43 -3.2(17) . . . . ?
C49A C50A C51A C52A -2.3(17) . . . . ?
C51A C50A C49A C48A 0.3(17) . . . . ?
C66 O1 C57 C58 2.4(14) . . . . ?
C66 O1 C57 C56 -178.4(9) . . . . ?
C45 C44 C43 C42 6(2) . . . . ?
C64 C63 C62 C61 -4(2) . . . . ?
C43 C44 C45 C46 -7(2) . . . . ?
C48 C47 C52 C51 -3(2) . . . . ?
C48 C49 C50 C51 -2(3) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C52 C47 C48 C49 2(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.266 0.207 0.304 512.1 95.9 ?
2 -0.234 0.293 0.804 512.1 98.7 ?
3 0.234 0.707 0.196 512.1 93.5 ?
4 -0.266 0.793 0.696 512.1 96.2 ?
