#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715377.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_7715377
loop_
_publ_author_name
'Chen, Zhi-Chuan'
'Liu, Rui-Xue'
'Xie, Yan-Jie'
'Hu, Qin'
'Huang, Fu-Ping'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 Marbofloxacin combined with heavy rare-earth ions makes better candidates
 for veterinary drugs: crystal structure and bio-activity studies.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4204
_journal_page_last               4213
_journal_paper_doi               10.1039/d3dt03343k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C67.796 H75.776 F4 Lu N16 O16, 0.204(C H3)'
_chemical_formula_sum            'C68 H77 F4 Lu N16 O16'
_chemical_formula_weight         1625.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2023-12-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.281(3)
_cell_angle_beta                 108.174(4)
_cell_angle_gamma                112.712(4)
_cell_formula_units_Z            2
_cell_length_a                   15.1258(6)
_cell_length_b                   17.7696(7)
_cell_length_c                   21.3790(8)
_cell_measurement_reflns_used    20027
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      28.7664
_cell_measurement_theta_min      2.8697
_cell_volume                     4886.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623  -38.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   11.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  7 omega   11.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623   38.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3623 -178.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00  -71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686 -178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -96.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686 -178.0000   60.0000 61
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0167628000
_diffrn_orient_matrix_UB_12      0.0334161000
_diffrn_orient_matrix_UB_13      0.0282166000
_diffrn_orient_matrix_UB_21      0.0408657000
_diffrn_orient_matrix_UB_22      0.0250681000
_diffrn_orient_matrix_UB_23      -0.0094465000
_diffrn_orient_matrix_UB_31      -0.0326258000
_diffrn_orient_matrix_UB_32      0.0156481000
_diffrn_orient_matrix_UB_33      -0.0202507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.876
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         18535
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²+2.0682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15414
_reflns_number_total             18535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           0103-lyc-xyj-7
_cod_database_code               7715377
_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   0.919
_shelx_estimated_absorpt_t_min   0.739
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C8
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(N2) = Uanis(N2A)
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(N2A)=1-FVAR(1)
 Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H9AA)=Sof(H9AB)=
 Sof(N2)=Sof(H2)=FVAR(1)
5.a Riding coordinates:
 C69(H69A,H69B,H69C)
5.b Ternary CH refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), N12(H12), N16(H16)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B),
 C12(H12A,H12B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B),
  C29(H29A,H29B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,
 H44B), C46(H46A,H46B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B),
 C61(H61A,H61B), C63(H63A,H63B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C14(H14), C20(H20), C32(H32), C37(H37), C49(H49), C54(H54), C66(H66)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C30(H30A,H30B,
 H30C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C59(H59A,H59B,H59C), C64(H64A,
 H64B,H64C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.0045(3) 0.5693(3) 0.90189(18) 0.0404(9) Uani 1 1 d . . . . .
C2 C 1.0793(3) 0.5760(3) 0.96673(19) 0.0435(10) Uani 1 1 d . . . . .
C3 C 1.1374(3) 0.5296(3) 0.9717(2) 0.0497(11) Uani 1 1 d . . . . .
H3 H 1.128002 0.493352 0.933469 0.060 Uiso 1 1 calc R U . . .
C4 C 1.2071(3) 0.5387(3) 1.0330(2) 0.0533(11) Uani 1 1 d . . . . .
C5 C 1.2317(3) 0.5953(3) 1.0936(2) 0.0516(11) Uani 1 1 d . . . . .
C6 C 1.2964(4) 0.6092(4) 1.2187(2) 0.0688(15) Uani 1 1 d . . . . .
H6A H 1.282189 0.554706 1.229084 0.083 Uiso 1 1 calc R U . . .
H6B H 1.237715 0.620817 1.215397 0.083 Uiso 1 1 calc R U . . .
C7 C 1.3933(5) 0.6764(6) 1.2748(3) 0.142(4) Uani 1 1 d . . . . .
H7A H 1.409550 0.730828 1.264063 0.171 Uiso 0.796(9) 1 calc R U P A 1
H7B H 1.383158 0.679733 1.317429 0.171 Uiso 0.796(9) 1 calc R U P A 1
C8 C 1.5726(6) 0.7152(11) 1.3365(5) 0.272(11) Uani 0.796(9) 1 d D U P A 1
H8A H 1.564534 0.711144 1.379054 0.407 Uiso 0.796(9) 1 calc R U P A 1
H8B H 1.586682 0.770990 1.330653 0.407 Uiso 0.796(9) 1 calc R U P A 1
H8C H 1.629018 0.703047 1.336111 0.407 Uiso 0.796(9) 1 calc R U P A 1
C9 C 1.4936(4) 0.6525(7) 1.2139(3) 0.157(4) Uani 1 1 d . . . . .
H9AA H 1.515876 0.708778 1.206362 0.188 Uiso 0.796(9) 1 calc R U P A 1
H9AB H 1.548088 0.635388 1.217007 0.188 Uiso 0.796(9) 1 calc R U P A 1
H9BC H 1.552759 0.649833 1.206917 0.188 Uiso 0.204(9) 1 calc R U P A 2
H9BD H 1.501188 0.709537 1.215508 0.188 Uiso 0.204(9) 1 calc R U P A 2
C10 C 1.3977(4) 0.5940(4) 1.1560(3) 0.0858(19) Uani 1 1 d . . . . .
H10A H 1.408753 0.600212 1.114095 0.103 Uiso 1 1 calc R U . . .
H10B H 1.383556 0.536715 1.159396 0.103 Uiso 1 1 calc R U . . .
C11 C 1.1719(3) 0.6394(3) 1.0889(2) 0.0527(11) Uani 1 1 d . . . . .
C12 C 1.0924(4) 0.6997(4) 1.1388(2) 0.0787(17) Uani 1 1 d . . . . .
H12A H 1.040255 0.644311 1.134848 0.094 Uiso 1 1 calc R U . . .
H12B H 1.103509 0.737045 1.179494 0.094 Uiso 1 1 calc R U . . .
C13 C 1.0955(3) 0.6300(3) 1.02578(19) 0.0478(11) Uani 1 1 d . . . . .
C14 C 0.9634(3) 0.6637(3) 0.96358(19) 0.0489(11) Uani 1 1 d . . . . .
H14 H 0.923257 0.692357 0.963585 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9454(3) 0.6144(3) 0.90285(19) 0.0457(10) Uani 1 1 d . . . . .
C16 C 0.8641(3) 0.6131(3) 0.8405(2) 0.0515(11) Uani 1 1 d . . . . .
C17 C 1.1273(5) 0.8150(4) 1.0839(3) 0.0910(19) Uani 1 1 d . . . . .
H17A H 1.191541 0.816168 1.084489 0.136 Uiso 1 1 calc R U . . .
H17B H 1.139970 0.853014 1.124075 0.136 Uiso 1 1 calc R U . . .
H17C H 1.096439 0.831685 1.044558 0.136 Uiso 1 1 calc R U . . .
C18 C 1.1705(3) 0.7122(2) 0.85836(17) 0.0346(8) Uani 1 1 d . . . . .
C19 C 1.2113(3) 0.7926(2) 0.90829(18) 0.0372(9) Uani 1 1 d . . . . .
C20 C 1.1540(3) 0.8375(3) 0.90739(19) 0.0466(10) Uani 1 1 d . . . . .
H20 H 1.088431 0.817850 0.873727 0.056 Uiso 1 1 calc R U . . .
C21 C 1.1926(3) 0.9105(3) 0.9553(2) 0.0505(11) Uani 1 1 d . . . . .
C22 C 1.2922(3) 0.9455(3) 1.0079(2) 0.0474(11) Uani 1 1 d . . . . .
C23 C 1.2999(3) 1.0839(3) 1.0491(2) 0.0649(14) Uani 1 1 d . . . . .
H23A H 1.236814 1.068656 1.057884 0.078 Uiso 1 1 calc R U . . .
H23B H 1.285236 1.089854 1.002766 0.078 Uiso 1 1 calc R U . . .
C24 C 1.3841(4) 1.1665(3) 1.0982(3) 0.0814(18) Uani 1 1 d . . . . .
H24A H 1.444841 1.183402 1.086451 0.098 Uiso 1 1 calc R U . . .
H24B H 1.359978 1.209725 1.093388 0.098 Uiso 1 1 calc R U . . .
C25 C 1.4922(6) 1.2404(5) 1.2148(4) 0.158(4) Uani 1 1 d . . . . .
H25A H 1.559399 1.243147 1.222007 0.237 Uiso 1 1 calc R U . . .
H25B H 1.482937 1.243869 1.257225 0.237 Uiso 1 1 calc R U . . .
H25C H 1.486492 1.286291 1.196354 0.237 Uiso 1 1 calc R U . . .
C26 C 1.4462(5) 1.0933(4) 1.1751(3) 0.098(2) Uani 1 1 d . . . . .
H26A H 1.462632 1.088221 1.221658 0.117 Uiso 1 1 calc R U . . .
H26B H 1.508653 1.108125 1.165488 0.117 Uiso 1 1 calc R U . . .
C27 C 1.3639(4) 1.0098(3) 1.1282(2) 0.0735(16) Uani 1 1 d . . . . .
H27A H 1.389963 0.967664 1.132176 0.088 Uiso 1 1 calc R U . . .
H27B H 1.303639 0.991519 1.140447 0.088 Uiso 1 1 calc R U . . .
C28 C 1.3510(3) 0.9013(3) 1.00601(19) 0.0423(10) Uani 1 1 d . . . . .
C29 C 1.5128(3) 0.9008(3) 1.0310(2) 0.0514(11) Uani 1 1 d . . . . .
H29A H 1.520464 0.918626 0.990717 0.062 Uiso 1 1 calc R U . . .
H29B H 1.581326 0.923168 1.066348 0.062 Uiso 1 1 calc R U . . .
C30 C 1.4518(4) 0.7759(3) 1.0735(2) 0.0795(18) Uani 1 1 d . . . . .
H30A H 1.413413 0.798179 1.091102 0.119 Uiso 1 1 calc R U . . .
H30B H 1.517900 0.790733 1.108479 0.119 Uiso 1 1 calc R U . . .
H30C H 1.414090 0.715793 1.058488 0.119 Uiso 1 1 calc R U . . .
C31 C 1.3100(3) 0.8245(3) 0.95888(19) 0.0401(9) Uani 1 1 d . . . . .
C32 C 1.3346(3) 0.7089(3) 0.9174(2) 0.0446(10) Uani 1 1 d . . . . .
H32 H 1.377279 0.681899 0.921314 0.054 Uiso 1 1 calc R U . . .
C33 C 1.2385(3) 0.6726(2) 0.86604(18) 0.0360(9) Uani 1 1 d . . . . .
C34 C 1.2111(3) 0.5908(3) 0.82015(19) 0.0437(10) Uani 1 1 d . . . . .
C35 C 0.9325(2) 0.5066(2) 0.58172(16) 0.0299(8) Uani 1 1 d . . . . .
C36 C 0.9086(3) 0.4382(2) 0.52667(16) 0.0300(8) Uani 1 1 d . . . . .
C37 C 0.9449(3) 0.3771(2) 0.53888(18) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.990761 0.382392 0.581676 0.040 Uiso 1 1 calc R U . . .
C38 C 0.9120(3) 0.3105(2) 0.48737(19) 0.0367(9) Uani 1 1 d . . . . .
C39 C 0.8416(3) 0.2959(2) 0.42120(18) 0.0348(8) Uani 1 1 d . . . . .
C40 C 0.7863(4) 0.1421(3) 0.3877(2) 0.0524(11) Uani 1 1 d . . . . .
H40A H 0.761910 0.137915 0.424689 0.063 Uiso 1 1 calc R U . . .
H40B H 0.851842 0.138649 0.402269 0.063 Uiso 1 1 calc R U . . .
C41 C 0.7086(4) 0.0718(3) 0.3265(2) 0.0602(12) Uani 1 1 d . . . . .
H41A H 0.698777 0.018196 0.337658 0.072 Uiso 1 1 calc R U . . .
H41B H 0.642624 0.074393 0.313153 0.072 Uiso 1 1 calc R U . . .
C42 C 0.6719(5) 0.0062(4) 0.2111(3) 0.094(2) Uani 1 1 d . . . . .
H42A H 0.606720 0.008727 0.193329 0.141 Uiso 1 1 calc R U . . .
H42B H 0.661524 -0.045536 0.224767 0.141 Uiso 1 1 calc R U . . .
H42C H 0.700605 0.008758 0.176695 0.141 Uiso 1 1 calc R U . . .
C43 C 0.7584(4) 0.1576(3) 0.2527(2) 0.0614(13) Uani 1 1 d . . . . .
H43A H 0.692250 0.159949 0.236675 0.074 Uiso 1 1 calc R U . . .
H43B H 0.783804 0.161543 0.216141 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8338(3) 0.2309(3) 0.31257(19) 0.0467(10) Uani 1 1 d . . . . .
H44A H 0.902266 0.232829 0.325381 0.056 Uiso 1 1 calc R U . . .
H44B H 0.837626 0.282992 0.300433 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8105(3) 0.3590(2) 0.40823(17) 0.0325(8) Uani 1 1 d . . . . .
C46 C 0.7532(3) 0.4318(2) 0.33322(18) 0.0399(9) Uani 1 1 d . . . . .
H46A H 0.822619 0.465846 0.335610 0.048 Uiso 1 1 calc R U . . .
H46B H 0.705156 0.424153 0.288055 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6261(3) 0.4300(3) 0.37985(19) 0.0448(10) Uani 1 1 d . . . . .
H47A H 0.617047 0.376572 0.389936 0.067 Uiso 1 1 calc R U . . .
H47B H 0.577086 0.421288 0.335406 0.067 Uiso 1 1 calc R U . . .
H47C H 0.615230 0.462183 0.412792 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8422(3) 0.4288(2) 0.46023(17) 0.0301(8) Uani 1 1 d . . . . .
C49 C 0.8302(3) 0.5536(2) 0.49655(17) 0.0326(8) Uani 1 1 d . . . . .
H49 H 0.806137 0.593336 0.485284 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8900(3) 0.5643(2) 0.56292(16) 0.0295(8) Uani 1 1 d . . . . .
C51 C 0.9068(3) 0.6360(2) 0.61460(17) 0.0317(8) Uani 1 1 d . . . . .
C52 C 0.7559(3) 0.3925(2) 0.62643(17) 0.0341(8) Uani 1 1 d . . . . .
C53 C 0.6568(3) 0.3689(2) 0.56963(18) 0.0339(8) Uani 1 1 d . . . . .
C54 C 0.6004(3) 0.4154(2) 0.56784(18) 0.0382(9) Uani 1 1 d . . . . .
H54 H 0.626731 0.464651 0.600857 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5053(3) 0.3872(3) 0.51653(19) 0.0406(9) Uani 1 1 d . . . . .
C56 C 0.4635(3) 0.3165(2) 0.46214(19) 0.0380(9) Uani 1 1 d . . . . .
C57 C 0.3367(3) 0.3530(3) 0.3841(2) 0.0486(10) Uani 1 1 d . . . . .
H57A H 0.395480 0.401961 0.384733 0.058 Uiso 1 1 calc R U . . .
H57B H 0.308194 0.370424 0.414362 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2552(3) 0.3155(3) 0.3126(2) 0.0555(12) Uani 1 1 d . . . . .
H58A H 0.232598 0.356892 0.296739 0.067 Uiso 1 1 calc R U . . .
H58B H 0.284225 0.299145 0.282172 0.067 Uiso 1 1 calc R U . . .
C59 C 0.0814(4) 0.2080(4) 0.2431(2) 0.0794(18) Uani 1 1 d . . . . .
H59A H 0.059414 0.250545 0.231483 0.119 Uiso 1 1 calc R U . . .
H59B H 0.023982 0.159482 0.243220 0.119 Uiso 1 1 calc R U . . .
H59C H 0.106584 0.192573 0.210340 0.119 Uiso 1 1 calc R U . . .
C60 C 0.2005(3) 0.1771(3) 0.3359(2) 0.0566(13) Uani 1 1 d . . . . .
H60A H 0.226253 0.157891 0.304552 0.068 Uiso 1 1 calc R U . . .
H60B H 0.142024 0.129108 0.336762 0.068 Uiso 1 1 calc R U . . .
C61 C 0.2851(3) 0.2142(2) 0.4063(2) 0.0464(10) Uani 1 1 d . . . . .
H61A H 0.257304 0.227963 0.438602 0.056 Uiso 1 1 calc R U . . .
H61B H 0.310115 0.173262 0.419954 0.056 Uiso 1 1 calc R U . . .
C62 C 0.5210(3) 0.2715(2) 0.46453(18) 0.0370(9) Uani 1 1 d . . . . .
C63 C 0.5679(3) 0.1828(3) 0.4093(2) 0.0498(11) Uani 1 1 d . . . . .
H63A H 0.538931 0.132527 0.373430 0.060 Uiso 1 1 calc R U . . .
H63B H 0.616038 0.228372 0.397714 0.060 Uiso 1 1 calc R U . . .
C64 C 0.5589(4) 0.0997(3) 0.4930(3) 0.0772(17) Uani 1 1 d . . . . .
H64A H 0.600419 0.094256 0.535056 0.116 Uiso 1 1 calc R U . . .
H64B H 0.529799 0.048539 0.458818 0.116 Uiso 1 1 calc R U . . .
H64C H 0.504171 0.110354 0.498999 0.116 Uiso 1 1 calc R U . . .
C65 C 0.6141(3) 0.2950(2) 0.51913(18) 0.0345(8) Uani 1 1 d . . . . .
C66 C 0.7524(3) 0.2628(2) 0.57645(19) 0.0376(9) Uani 1 1 d . . . . .
H66 H 0.782736 0.225982 0.578272 0.045 Uiso 1 1 calc R U . . .
C67 C 0.7976(3) 0.3333(2) 0.62913(18) 0.0360(8) Uani 1 1 d . . . . .
C68 C 0.8904(3) 0.3433(3) 0.6876(2) 0.0460(10) Uani 1 1 d . . . . .
C69 C 1.5096(12) 0.5686(9) 1.3355(7) 0.021(4) Uani 0.204(9) 1 d . U P A 2
H69A H 1.524065 0.616014 1.369076 0.031 Uiso 0.204(9) 1 d R U P A 2
H69B H 1.571995 0.575534 1.328916 0.031 Uiso 0.204(9) 1 d R U P A 2
H69C H 1.483655 0.518124 1.350506 0.031 Uiso 0.204(9) 1 d R U P A 2
F1 F 1.2537(2) 0.4868(2) 1.03678(14) 0.0771(9) Uani 1 1 d . . . . .
F2 F 1.13234(18) 0.94933(18) 0.95476(14) 0.0751(9) Uani 1 1 d . . . . .
F3 F 0.95006(19) 0.25335(15) 0.50033(11) 0.0519(6) Uani 1 1 d . . . . .
F4 F 0.44711(17) 0.42778(15) 0.51901(11) 0.0521(6) Uani 1 1 d . . . . .
Lu1 Lu 0.96515(2) 0.54709(2) 0.74209(2) 0.03534(7) Uani 1 1 d . . . . .
N1 N 1.3107(3) 0.6075(3) 1.15333(19) 0.0663(12) Uani 1 1 d . . . . .
N2 N 1.4752(8) 0.6533(14) 1.2800(6) 0.158(6) Uani 0.796(9) 1 d D . P A 1
H2 H 1.456379 0.597163 1.288758 0.190 Uiso 0.796(9) 1 calc R U P A 1
N2A N 1.493(4) 0.636(7) 1.267(3) 0.158(6) Uani 0.204(9) 1 d . . P A 2
N3 N 1.0361(3) 0.6719(2) 1.02223(16) 0.0488(9) Uani 1 1 d . . . . .
N4 N 1.0568(3) 0.7294(3) 1.08174(17) 0.0620(11) Uani 1 1 d . . . . .
H4 H 0.991089 0.729559 1.079325 0.074 Uiso 1 1 calc R U . . .
N5 N 1.3353(3) 1.0194(2) 1.05813(18) 0.0563(10) Uani 1 1 d . . . . .
N6 N 1.4125(4) 1.1607(3) 1.1672(2) 0.102(2) Uani 1 1 d . . . . .
H6 H 1.350566 1.144967 1.178353 0.122 Uiso 1 1 calc R U . . .
N7 N 1.3691(2) 0.7814(2) 0.96179(16) 0.0444(8) Uani 1 1 d . . . . .
N8 N 1.4671(3) 0.8109(2) 1.01652(18) 0.0551(10) Uani 1 1 d . . . . .
N9 N 0.8053(2) 0.48824(18) 0.44770(14) 0.0304(6) Uani 1 1 d . . . . .
N10 N 0.7318(2) 0.47575(19) 0.38200(14) 0.0350(7) Uani 1 1 d . . . . .
N11 N 0.8001(2) 0.2218(2) 0.36956(16) 0.0414(8) Uani 1 1 d . . . . .
N12 N 0.7440(3) 0.0781(2) 0.27041(19) 0.0602(11) Uani 1 1 d . . . . .
H12 H 0.811362 0.076511 0.285468 0.072 Uiso 1 1 calc R U . . .
N13 N 0.6671(2) 0.24560(19) 0.52314(15) 0.0385(7) Uani 1 1 d . . . . .
N14 N 0.6234(3) 0.1693(2) 0.47199(18) 0.0494(9) Uani 1 1 d . . . . .
N15 N 0.3696(2) 0.2893(2) 0.40647(16) 0.0421(8) Uani 1 1 d . . . . .
N16 N 0.1665(3) 0.2415(2) 0.31243(16) 0.0513(9) Uani 1 1 d . . . . .
H16 H 0.140256 0.259429 0.344596 0.062 Uiso 1 1 calc R U . . .
O1 O 0.9963(2) 0.52494(19) 0.84917(13) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.86462(19) 0.58649(18) 0.78371(12) 0.0447(7) Uani 1 1 d . . . . .
O3 O 0.7975(3) 0.6344(3) 0.84681(16) 0.0801(12) Uani 1 1 d . . . . .
O4 O 1.08159(18) 0.68413(17) 0.81302(12) 0.0409(6) Uani 1 1 d . . . . .
O5 O 1.12808(18) 0.55862(17) 0.76924(12) 0.0407(6) Uani 1 1 d . . . . .
O6 O 1.2723(2) 0.55873(19) 0.83550(16) 0.0630(9) Uani 1 1 d . . . . .
O7 O 0.98579(18) 0.51040(15) 0.64119(11) 0.0328(5) Uani 1 1 d . . . . .
O8 O 0.93535(18) 0.63545(15) 0.67600(11) 0.0348(6) Uani 1 1 d . . . . .
O9 O 0.88923(19) 0.69527(16) 0.59338(12) 0.0402(6) Uani 1 1 d . . . . .
O10 O 0.79575(18) 0.46352(16) 0.66778(12) 0.0378(6) Uani 1 1 d . . . . .
O11 O 0.93795(19) 0.40965(17) 0.73459(13) 0.0423(6) Uani 1 1 d . . . . .
O12 O 0.9171(3) 0.2855(2) 0.68757(18) 0.0856(13) Uani 1 1 d . . . . .
O13 O 1.1889(2) 0.6952(2) 1.14458(15) 0.0688(10) Uani 1 1 d . . . . .
O14 O 1.4512(2) 0.93547(18) 1.05295(14) 0.0501(7) Uani 1 1 d . . . . .
O15 O 0.74494(19) 0.35055(16) 0.34402(12) 0.0374(6) Uani 1 1 d . . . . .
O16 O 0.4851(2) 0.20313(17) 0.41246(13) 0.0448(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C15 C1 C2 116.6(4) . . ?
O1 C1 C2 119.0(4) . . ?
O1 C1 C15 124.4(3) . . ?
C3 C2 C1 121.0(4) . . ?
C13 C2 C1 120.2(4) . . ?
C13 C2 C3 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 125.3(4) . . ?
C3 C4 F1 116.9(4) . . ?
F1 C4 C5 117.8(4) . . ?
C11 C5 C4 115.6(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C11 121.9(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N1 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
N1 C6 C7 109.9(4) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
C6 C7 N2A 99(2) . . ?
H7A C7 H7B 108.5 . . ?
N2 C7 C6 107.1(9) . . ?
N2 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H9AA C9 H9AB 108.1 . . ?
H9BC C9 H9BD 107.9 . . ?
C10 C9 H9AA 109.5 . . ?
C10 C9 H9AB 109.5 . . ?
C10 C9 H9BC 109.2 . . ?
C10 C9 H9BD 109.2 . . ?
C10 C9 N2 110.6(7) . . ?
N2 C9 H9AA 109.5 . . ?
N2 C9 H9AB 109.5 . . ?
N2A C9 H9BC 109.2 . . ?
N2A C9 H9BD 109.2 . . ?
N2A C9 C10 112(4) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N1 C10 C9 113.2(6) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C5 C11 C13 121.0(4) . . ?
O13 C11 C5 120.3(4) . . ?
O13 C11 C13 118.6(4) . . ?
H12A C12 H12B 108.1 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 O13 110.8(4) . . ?
O13 C12 H12A 109.5 . . ?
O13 C12 H12B 109.5 . . ?
C2 C13 C11 120.2(4) . . ?
N3 C13 C2 119.4(3) . . ?
N3 C13 C11 120.4(4) . . ?
C15 C14 H14 118.7 . . ?
N3 C14 H14 118.7 . . ?
N3 C14 C15 122.5(4) . . ?
C1 C15 C16 123.2(4) . . ?
C14 C15 C1 119.6(3) . . ?
C14 C15 C16 117.1(4) . . ?
O2 C16 C15 117.4(4) . . ?
O3 C16 C15 118.9(4) . . ?
O3 C16 O2 123.6(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
C33 C18 C19 115.8(3) . . ?
O4 C18 C19 119.1(3) . . ?
O4 C18 C33 125.1(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 C31 118.1(4) . . ?
C31 C19 C18 119.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 123.2(4) . . ?
F2 C21 C20 118.8(3) . . ?
F2 C21 C22 117.9(3) . . ?
C28 C22 C21 115.1(3) . . ?
N5 C22 C21 125.6(4) . . ?
N5 C22 C28 119.3(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N5 C23 H23A 110.0 . . ?
N5 C23 H23B 110.0 . . ?
N5 C23 C24 108.7(4) . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N6 C24 C23 112.6(5) . . ?
N6 C24 H24A 109.1 . . ?
N6 C24 H24B 109.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
N6 C26 H26A 109.3 . . ?
N6 C26 H26B 109.3 . . ?
N6 C26 C27 111.8(4) . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N5 C27 C26 108.8(5) . . ?
N5 C27 H27A 109.9 . . ?
N5 C27 H27B 109.9 . . ?
C22 C28 C31 121.7(3) . . ?
O14 C28 C22 117.7(3) . . ?
O14 C28 C31 120.5(3) . . ?
H29A C29 H29B 107.8 . . ?
N8 C29 H29A 109.1 . . ?
N8 C29 H29B 109.1 . . ?
N8 C29 O14 112.5(4) . . ?
O14 C29 H29A 109.1 . . ?
O14 C29 H29B 109.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
C19 C31 C28 120.7(4) . . ?
N7 C31 C19 119.9(3) . . ?
N7 C31 C28 119.3(3) . . ?
C33 C32 H32 118.8 . . ?
N7 C32 H32 118.8 . . ?
N7 C32 C33 122.4(4) . . ?
C18 C33 C34 123.6(3) . . ?
C32 C33 C18 120.4(3) . . ?
C32 C33 C34 116.0(3) . . ?
O5 C34 C33 118.6(4) . . ?
O6 C34 C33 117.7(3) . . ?
O6 C34 O5 123.7(4) . . ?
C50 C35 C36 116.0(3) . . ?
O7 C35 C36 119.3(3) . . ?
O7 C35 C50 124.7(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 C48 118.3(3) . . ?
C48 C36 C35 120.3(3) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 C39 125.0(3) . . ?
C37 C38 F3 117.5(3) . . ?
F3 C38 C39 117.5(3) . . ?
C38 C39 N11 124.3(3) . . ?
C45 C39 C38 115.9(3) . . ?
C45 C39 N11 119.7(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
N11 C40 H40A 110.0 . . ?
N11 C40 H40B 110.0 . . ?
N11 C40 C41 108.5(4) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
N12 C41 C40 110.4(4) . . ?
N12 C41 H41A 109.6 . . ?
N12 C41 H41B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N12 C43 H43A 109.3 . . ?
N12 C43 H43B 109.3 . . ?
N12 C43 C44 111.5(4) . . ?
C43 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
N11 C44 C43 109.6(4) . . ?
N11 C44 H44A 109.8 . . ?
N11 C44 H44B 109.8 . . ?
C39 C45 C48 120.7(3) . . ?
O15 C45 C39 119.2(3) . . ?
O15 C45 C48 120.0(3) . . ?
H46A C46 H46B 107.8 . . ?
N10 C46 H46A 109.0 . . ?
N10 C46 H46B 109.0 . . ?
N10 C46 O15 112.8(3) . . ?
O15 C46 H46A 109.0 . . ?
O15 C46 H46B 109.0 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C47 H47A 109.5 . . ?
N10 C47 H47B 109.5 . . ?
N10 C47 H47C 109.5 . . ?
C45 C48 C36 121.0(3) . . ?
N9 C48 C36 118.8(3) . . ?
N9 C48 C45 120.2(3) . . ?
C50 C49 H49 118.8 . . ?
N9 C49 H49 118.8 . . ?
N9 C49 C50 122.4(3) . . ?
C35 C50 C51 121.4(3) . . ?
C49 C50 C35 120.4(3) . . ?
C49 C50 C51 118.2(3) . . ?
O8 C51 C50 119.9(3) . . ?
O8 C51 O9 122.6(3) . . ?
O9 C51 C50 117.5(3) . . ?
C67 C52 C53 116.3(3) . . ?
O10 C52 C53 117.4(3) . . ?
O10 C52 C67 126.3(3) . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 C65 118.7(3) . . ?
C65 C53 C52 119.9(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 123.7(3) . . ?
F4 C55 C54 118.3(3) . . ?
F4 C55 C56 117.9(3) . . ?
C62 C56 C55 116.5(3) . . ?
C62 C56 N15 118.4(3) . . ?
N15 C56 C55 125.1(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 110.0 . . ?
C58 C57 H57B 110.0 . . ?
N15 C57 H57A 110.0 . . ?
N15 C57 H57B 110.0 . . ?
N15 C57 C58 108.6(4) . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
N16 C58 C57 109.3(4) . . ?
N16 C58 H58A 109.8 . . ?
N16 C58 H58B 109.8 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N16 C59 H59A 109.5 . . ?
N16 C59 H59B 109.5 . . ?
N16 C59 H59C 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C61 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
N16 C60 H60A 109.6 . . ?
N16 C60 H60B 109.6 . . ?
N16 C60 C61 110.1(3) . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
N15 C61 C60 109.9(4) . . ?
N15 C61 H61A 109.7 . . ?
N15 C61 H61B 109.7 . . ?
C56 C62 C65 120.8(3) . . ?
O16 C62 C56 118.9(3) . . ?
O16 C62 C65 120.3(3) . . ?
H63A C63 H63B 107.8 . . ?
N14 C63 H63A 109.0 . . ?
N14 C63 H63B 109.0 . . ?
N14 C63 O16 113.1(4) . . ?
O16 C63 H63A 109.0 . . ?
O16 C63 H63B 109.0 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N14 C64 H64A 109.5 . . ?
N14 C64 H64B 109.5 . . ?
N14 C64 H64C 109.5 . . ?
C62 C65 C53 121.1(3) . . ?
N13 C65 C53 118.9(3) . . ?
N13 C65 C62 120.0(3) . . ?
C67 C66 H66 118.8 . . ?
N13 C66 H66 118.8 . . ?
N13 C66 C67 122.4(3) . . ?
C52 C67 C68 122.8(3) . . ?
C66 C67 C52 120.1(3) . . ?
C66 C67 C68 117.1(3) . . ?
O11 C68 C67 118.9(4) . . ?
O12 C68 C67 118.1(4) . . ?
O12 C68 O11 123.0(4) . . ?
H69A C69 H69B 109.4 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 Lu1 O4 76.99(10) . . ?
O1 Lu1 O7 141.69(9) . . ?
O1 Lu1 O10 112.78(10) . . ?
O1 Lu1 O11 72.21(10) . . ?
O2 Lu1 O1 72.91(9) . . ?
O2 Lu1 O4 76.48(9) . . ?
O2 Lu1 O5 142.73(9) . . ?
O2 Lu1 O7 142.80(8) . . ?
O2 Lu1 O8 79.01(9) . . ?
O2 Lu1 O10 74.06(9) . . ?
O2 Lu1 O11 116.22(10) . . ?
O5 Lu1 O1 80.28(9) . . ?
O5 Lu1 O4 72.55(9) . . ?
O5 Lu1 O7 71.85(8) . . ?
O5 Lu1 O8 112.18(9) . . ?
O5 Lu1 O10 141.70(9) . . ?
O5 Lu1 O11 78.03(10) . . ?
O7 Lu1 O4 117.14(9) . . ?
O8 Lu1 O1 144.63(9) . . ?
O8 Lu1 O4 75.86(8) . . ?
O8 Lu1 O7 72.15(8) . . ?
O8 Lu1 O10 78.62(9) . . ?
O8 Lu1 O11 141.34(8) . . ?
O10 Lu1 O4 144.01(9) . . ?
O10 Lu1 O7 77.58(9) . . ?
O11 Lu1 O4 140.30(8) . . ?
O11 Lu1 O7 76.62(9) . . ?
O11 Lu1 O10 72.83(9) . . ?
C5 N1 C6 121.7(4) . . ?
C5 N1 C10 123.5(4) . . ?
C10 N1 C6 112.1(4) . . ?
C7 N2 C8 110.1(14) . . ?
C7 N2 C9 109.6(11) . . ?
C7 N2 H2 109.4 . . ?
C8 N2 C9 108.8(8) . . ?
C8 N2 H2 109.4 . . ?
C9 N2 H2 109.4 . . ?
C9 N2A C7 97(6) . . ?
C13 N3 N4 118.8(3) . . ?
C14 N3 C13 121.5(4) . . ?
C14 N3 N4 119.7(4) . . ?
C12 N4 C17 114.3(4) . . ?
C12 N4 N3 108.8(4) . . ?
C12 N4 H4 107.6 . . ?
C17 N4 H4 107.6 . . ?
N3 N4 C17 110.5(4) . . ?
N3 N4 H4 107.6 . . ?
C22 N5 C23 121.8(3) . . ?
C22 N5 C27 115.3(4) . . ?
C23 N5 C27 113.0(4) . . ?
C24 N6 C25 112.8(6) . . ?
C24 N6 C26 109.9(4) . . ?
C24 N6 H6 107.7 . . ?
C25 N6 C26 110.7(4) . . ?
C25 N6 H6 107.7 . . ?
C26 N6 H6 107.7 . . ?
C31 N7 N8 119.8(3) . . ?
C32 N7 C31 121.8(3) . . ?
C32 N7 N8 118.3(3) . . ?
C29 N8 C30 114.6(4) . . ?
N7 N8 C29 106.7(3) . . ?
N7 N8 C30 109.3(4) . . ?
C48 N9 N10 119.2(3) . . ?
C49 N9 C48 121.9(3) . . ?
C49 N9 N10 118.7(3) . . ?
C46 N10 C47 112.6(3) . . ?
N9 N10 C46 107.8(3) . . ?
N9 N10 C47 109.9(3) . . ?
C39 N11 C40 119.8(3) . . ?
C39 N11 C44 116.3(3) . . ?
C40 N11 C44 112.6(3) . . ?
C41 N12 C42 111.3(4) . . ?
C41 N12 H12 107.9 . . ?
C42 N12 H12 107.9 . . ?
C43 N12 C41 110.3(4) . . ?
C43 N12 C42 111.4(4) . . ?
C43 N12 H12 107.9 . . ?
C65 N13 N14 119.2(3) . . ?
C66 N13 C65 121.8(3) . . ?
C66 N13 N14 118.6(3) . . ?
C63 N14 C64 113.7(3) . . ?
N13 N14 C63 107.3(3) . . ?
N13 N14 C64 109.5(4) . . ?
C56 N15 C57 117.9(3) . . ?
C56 N15 C61 115.4(3) . . ?
C61 N15 C57 112.7(3) . . ?
C58 N16 C59 109.8(4) . . ?
C58 N16 C60 110.1(3) . . ?
C58 N16 H16 108.0 . . ?
C59 N16 H16 108.0 . . ?
C60 N16 C59 112.6(3) . . ?
C60 N16 H16 108.0 . . ?
C1 O1 Lu1 129.3(3) . . ?
C16 O2 Lu1 139.0(3) . . ?
C18 O4 Lu1 131.8(2) . . ?
C34 O5 Lu1 137.2(3) . . ?
C35 O7 Lu1 128.6(2) . . ?
C51 O8 Lu1 138.7(2) . . ?
C52 O10 Lu1 130.6(2) . . ?
C68 O11 Lu1 135.4(2) . . ?
C11 O13 C12 109.4(3) . . ?
C28 O14 C29 111.1(3) . . ?
C45 O15 C46 110.6(3) . . ?
C62 O16 C63 111.4(3) . . ?
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
C1 C2 1.450(5) . ?
C1 C15 1.414(6) . ?
C1 O1 1.257(5) . ?
C2 C3 1.408(6) . ?
C2 C13 1.406(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.349(5) . ?
C4 C5 1.413(6) . ?
C4 F1 1.354(5) . ?
C5 C11 1.395(7) . ?
C5 N1 1.379(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.518(8) . ?
C6 N1 1.478(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.425(18) . ?
C7 N2A 1.94(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 N2 1.494(14) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.481(9) . ?
C9 N2 1.523(12) . ?
C9 N2A 1.21(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N1 1.413(7) . ?
C11 C13 1.422(5) . ?
C11 O13 1.365(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 N4 1.409(6) . ?
C12 O13 1.461(6) . ?
C13 N3 1.359(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C14 N3 1.337(5) . ?
C15 C16 1.497(5) . ?
C16 O2 1.265(5) . ?
C16 O3 1.243(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N4 1.469(7) . ?
C18 C19 1.481(5) . ?
C18 C33 1.433(5) . ?
C18 O4 1.256(4) . ?
C19 C20 1.383(5) . ?
C19 C31 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 C22 1.418(5) . ?
C21 F2 1.337(5) . ?
C22 C28 1.400(6) . ?
C22 N5 1.396(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.522(6) . ?
C23 N5 1.445(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N6 1.429(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N6 1.465(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(7) . ?
C26 N6 1.476(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.470(6) . ?
C28 C31 1.402(5) . ?
C28 O14 1.379(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 N8 1.432(5) . ?
C29 O14 1.458(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 N8 1.459(7) . ?
C31 N7 1.377(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(5) . ?
C32 N7 1.335(5) . ?
C33 C34 1.505(5) . ?
C34 O5 1.252(4) . ?
C34 O6 1.243(5) . ?
C35 C36 1.457(5) . ?
C35 C50 1.433(5) . ?
C35 O7 1.254(4) . ?
C36 C37 1.404(5) . ?
C36 C48 1.411(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.351(5) . ?
C38 C39 1.408(5) . ?
C38 F3 1.358(4) . ?
C39 C45 1.390(5) . ?
C39 N11 1.418(4) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.503(6) . ?
C40 N11 1.457(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N12 1.454(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 N12 1.481(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.507(5) . ?
C43 N12 1.449(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 N11 1.460(5) . ?
C45 C48 1.400(5) . ?
C45 O15 1.374(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 N10 1.435(5) . ?
C46 O15 1.447(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 N10 1.470(5) . ?
C48 N9 1.383(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.373(5) . ?
C49 N9 1.332(4) . ?
C50 C51 1.491(5) . ?
C51 O8 1.250(4) . ?
C51 O9 1.270(4) . ?
C52 C53 1.477(5) . ?
C52 C67 1.417(5) . ?
C52 O10 1.269(4) . ?
C53 C54 1.394(5) . ?
C53 C65 1.398(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.372(5) . ?
C55 C56 1.411(5) . ?
C55 F4 1.345(4) . ?
C56 C62 1.384(5) . ?
C56 N15 1.406(4) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.518(5) . ?
C57 N15 1.465(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 N16 1.470(6) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 N16 1.505(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.517(5) . ?
C60 N16 1.491(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 N15 1.447(5) . ?
C62 C65 1.397(5) . ?
C62 O16 1.369(4) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 N14 1.440(5) . ?
C63 O16 1.449(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 N14 1.459(6) . ?
C65 N13 1.392(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.380(5) . ?
C66 N13 1.331(4) . ?
C67 C68 1.497(5) . ?
C68 O11 1.262(5) . ?
C68 O12 1.239(5) . ?
C69 H69A 0.9599 . ?
C69 H69B 0.9604 . ?
C69 H69C 0.9599 . ?
Lu1 O1 2.292(3) . ?
Lu1 O2 2.268(3) . ?
Lu1 O4 2.382(3) . ?
Lu1 O5 2.269(2) . ?
Lu1 O7 2.344(2) . ?
Lu1 O8 2.285(2) . ?
Lu1 O10 2.320(2) . ?
Lu1 O11 2.296(3) . ?
N2 H2 0.9800 . ?
N3 N4 1.423(5) . ?
N4 H4 0.9800 . ?
N6 H6 0.9800 . ?
N7 N8 1.430(4) . ?
N9 N10 1.427(4) . ?
N12 H12 0.9800 . ?
N13 N14 1.433(4) . ?
N16 H16 0.9800 . ?
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
C1 C2 C3 C4 179.2(4) . . . . ?
C1 C2 C13 C11 -177.3(4) . . . . ?
C1 C2 C13 N3 3.9(6) . . . . ?
C1 C15 C16 O2 -16.2(7) . . . . ?
C1 C15 C16 O3 160.7(5) . . . . ?
C2 C1 C15 C14 2.0(6) . . . . ?
C2 C1 C15 C16 -179.2(4) . . . . ?
C2 C1 O1 Lu1 -143.2(3) . . . . ?
C2 C3 C4 C5 -3.6(7) . . . . ?
C2 C3 C4 F1 173.5(4) . . . . ?
C2 C13 N3 C14 -0.8(6) . . . . ?
C2 C13 N3 N4 -177.0(4) . . . . ?
C3 C2 C13 C11 2.1(6) . . . . ?
C3 C2 C13 N3 -176.7(4) . . . . ?
C3 C4 C5 C11 5.3(7) . . . . ?
C3 C4 C5 N1 -173.6(5) . . . . ?
C4 C5 C11 C13 -3.1(6) . . . . ?
C4 C5 C11 O13 179.6(4) . . . . ?
C4 C5 N1 C6 -134.0(5) . . . . ?
C4 C5 N1 C10 26.0(7) . . . . ?
C5 C11 C13 C2 -0.3(7) . . . . ?
C5 C11 C13 N3 178.5(4) . . . . ?
C5 C11 O13 C12 -151.1(4) . . . . ?
C6 C7 N2 C8 -177.6(10) . . . . ?
C6 C7 N2 C9 62.7(13) . . . . ?
C7 C6 N1 C5 -140.9(6) . . . . ?
C7 C6 N1 C10 57.0(7) . . . . ?
C9 C10 N1 C5 146.5(6) . . . . ?
C9 C10 N1 C6 -51.8(7) . . . . ?
C10 C9 N2 C7 -57.7(16) . . . . ?
C10 C9 N2 C8 -178.2(13) . . . . ?
C10 C9 N2A C7 -73(5) . . . . ?
C11 C5 N1 C6 47.2(7) . . . . ?
C11 C5 N1 C10 -152.8(5) . . . . ?
C11 C13 N3 C14 -179.6(4) . . . . ?
C11 C13 N3 N4 4.2(6) . . . . ?
C13 C2 C3 C4 -0.2(6) . . . . ?
C13 C11 O13 C12 31.6(6) . . . . ?
C13 N3 N4 C12 -32.8(6) . . . . ?
C13 N3 N4 C17 93.6(5) . . . . ?
C14 C15 C16 O2 162.6(4) . . . . ?
C14 C15 C16 O3 -20.5(7) . . . . ?
C14 N3 N4 C12 151.0(4) . . . . ?
C14 N3 N4 C17 -82.7(5) . . . . ?
C15 C1 C2 C3 176.2(4) . . . . ?
C15 C1 C2 C13 -4.4(6) . . . . ?
C15 C1 O1 Lu1 36.5(6) . . . . ?
C15 C14 N3 C13 -1.7(7) . . . . ?
C15 C14 N3 N4 174.5(4) . . . . ?
C15 C16 O2 Lu1 -7.5(7) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C18 C19 C31 C28 178.9(4) . . . . ?
C18 C19 C31 N7 0.5(6) . . . . ?
C18 C33 C34 O5 5.9(6) . . . . ?
C18 C33 C34 O6 -173.5(4) . . . . ?
C19 C18 C33 C32 0.3(6) . . . . ?
C19 C18 C33 C34 -179.8(4) . . . . ?
C19 C18 O4 Lu1 -161.2(3) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C19 C20 C21 F2 -176.3(4) . . . . ?
C19 C31 N7 C32 -0.3(6) . . . . ?
C19 C31 N7 N8 -175.5(4) . . . . ?
C20 C19 C31 C28 -2.1(6) . . . . ?
C20 C19 C31 N7 179.6(4) . . . . ?
C20 C21 C22 C28 2.2(7) . . . . ?
C20 C21 C22 N5 -179.8(5) . . . . ?
C21 C22 C28 C31 -5.2(7) . . . . ?
C21 C22 C28 O14 175.6(4) . . . . ?
C21 C22 N5 C23 -22.5(8) . . . . ?
C21 C22 N5 C27 120.7(5) . . . . ?
C22 C28 C31 C19 5.3(7) . . . . ?
C22 C28 C31 N7 -176.3(4) . . . . ?
C22 C28 O14 C29 -160.0(4) . . . . ?
C23 C24 N6 C25 -179.0(5) . . . . ?
C23 C24 N6 C26 56.9(6) . . . . ?
C24 C23 N5 C22 -159.2(5) . . . . ?
C24 C23 N5 C27 56.8(6) . . . . ?
C26 C27 N5 C22 156.5(4) . . . . ?
C26 C27 N5 C23 -57.1(5) . . . . ?
C27 C26 N6 C24 -56.7(8) . . . . ?
C27 C26 N6 C25 178.1(7) . . . . ?
C28 C22 N5 C23 155.4(5) . . . . ?
C28 C22 N5 C27 -61.4(6) . . . . ?
C28 C31 N7 C32 -178.6(4) . . . . ?
C28 C31 N7 N8 6.2(6) . . . . ?
C31 C19 C20 C21 -0.9(6) . . . . ?
C31 C28 O14 C29 20.7(6) . . . . ?
C31 N7 N8 C29 -37.3(5) . . . . ?
C31 N7 N8 C30 87.1(5) . . . . ?
C32 C33 C34 O5 -174.2(4) . . . . ?
C32 C33 C34 O6 6.4(6) . . . . ?
C32 N7 N8 C29 147.3(4) . . . . ?
C32 N7 N8 C30 -88.3(5) . . . . ?
C33 C18 C19 C20 -179.6(4) . . . . ?
C33 C18 C19 C31 -0.5(5) . . . . ?
C33 C18 O4 Lu1 19.4(6) . . . . ?
C33 C32 N7 C31 0.1(7) . . . . ?
C33 C32 N7 N8 175.3(4) . . . . ?
C33 C34 O5 Lu1 -35.8(6) . . . . ?
C35 C36 C37 C38 173.4(3) . . . . ?
C35 C36 C48 C45 -173.8(3) . . . . ?
C35 C36 C48 N9 3.7(5) . . . . ?
C35 C50 C51 O8 -17.9(5) . . . . ?
C35 C50 C51 O9 163.4(3) . . . . ?
C36 C35 C50 C49 0.4(5) . . . . ?
C36 C35 C50 C51 178.7(3) . . . . ?
C36 C35 O7 Lu1 -140.3(3) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C36 C37 C38 F3 178.7(3) . . . . ?
C36 C48 N9 C49 -0.4(5) . . . . ?
C36 C48 N9 N10 -175.1(3) . . . . ?
C37 C36 C48 C45 2.0(5) . . . . ?
C37 C36 C48 N9 179.5(3) . . . . ?
C37 C38 C39 C45 4.7(6) . . . . ?
C37 C38 C39 N11 -173.6(4) . . . . ?
C38 C39 C45 C48 -4.9(5) . . . . ?
C38 C39 C45 O15 177.5(3) . . . . ?
C38 C39 N11 C40 29.8(6) . . . . ?
C38 C39 N11 C44 -111.3(4) . . . . ?
C39 C45 C48 C36 1.8(5) . . . . ?
C39 C45 C48 N9 -175.7(3) . . . . ?
C39 C45 O15 C46 -157.8(3) . . . . ?
C40 C41 N12 C42 176.3(4) . . . . ?
C40 C41 N12 C43 -59.7(5) . . . . ?
C41 C40 N11 C39 159.7(4) . . . . ?
C41 C40 N11 C44 -57.9(5) . . . . ?
C43 C44 N11 C39 -160.4(3) . . . . ?
C43 C44 N11 C40 55.7(5) . . . . ?
C44 C43 N12 C41 57.4(5) . . . . ?
C44 C43 N12 C42 -178.6(4) . . . . ?
C45 C39 N11 C40 -148.5(4) . . . . ?
C45 C39 N11 C44 70.4(5) . . . . ?
C45 C48 N9 C49 177.1(3) . . . . ?
C45 C48 N9 N10 2.4(5) . . . . ?
C48 C36 C37 C38 -2.3(5) . . . . ?
C48 C45 O15 C46 24.6(4) . . . . ?
C48 N9 N10 C46 -32.2(4) . . . . ?
C48 N9 N10 C47 90.9(4) . . . . ?
C49 C50 C51 O8 160.5(3) . . . . ?
C49 C50 C51 O9 -18.2(5) . . . . ?
C49 N9 N10 C46 152.9(3) . . . . ?
C49 N9 N10 C47 -84.0(4) . . . . ?
C50 C35 C36 C37 -179.3(3) . . . . ?
C50 C35 C36 C48 -3.7(5) . . . . ?
C50 C35 O7 Lu1 38.3(5) . . . . ?
C50 C49 N9 C48 -3.0(5) . . . . ?
C50 C49 N9 N10 171.7(3) . . . . ?
C50 C51 O8 Lu1 -4.9(5) . . . . ?
C52 C53 C54 C55 -175.3(4) . . . . ?
C52 C53 C65 C62 -179.4(3) . . . . ?
C52 C53 C65 N13 -0.8(5) . . . . ?
C52 C67 C68 O11 -4.7(6) . . . . ?
C52 C67 C68 O12 175.3(4) . . . . ?
C53 C52 C67 C66 7.3(5) . . . . ?
C53 C52 C67 C68 -172.7(3) . . . . ?
C53 C52 O10 Lu1 -158.7(2) . . . . ?
C53 C54 C55 C56 -4.6(6) . . . . ?
C53 C54 C55 F4 173.5(3) . . . . ?
C53 C65 N13 C66 5.8(6) . . . . ?
C53 C65 N13 N14 179.3(3) . . . . ?
C54 C53 C65 C62 5.5(6) . . . . ?
C54 C53 C65 N13 -175.9(3) . . . . ?
C54 C55 C56 C62 4.1(6) . . . . ?
C54 C55 C56 N15 -175.5(4) . . . . ?
C55 C56 C62 C65 1.3(6) . . . . ?
C55 C56 C62 O16 -178.9(4) . . . . ?
C55 C56 N15 C57 30.8(6) . . . . ?
C55 C56 N15 C61 -106.6(5) . . . . ?
C56 C62 C65 C53 -6.0(6) . . . . ?
C56 C62 C65 N13 175.3(4) . . . . ?
C56 C62 O16 C63 158.7(4) . . . . ?
C57 C58 N16 C59 175.3(3) . . . . ?
C57 C58 N16 C60 -60.2(4) . . . . ?
C58 C57 N15 C56 162.2(4) . . . . ?
C58 C57 N15 C61 -59.4(5) . . . . ?
C60 C61 N15 C56 -163.1(3) . . . . ?
C60 C61 N15 C57 57.3(4) . . . . ?
C61 C60 N16 C58 57.9(5) . . . . ?
C61 C60 N16 C59 -179.2(4) . . . . ?
C62 C56 N15 C57 -148.8(4) . . . . ?
C62 C56 N15 C61 73.8(5) . . . . ?
C62 C65 N13 C66 -175.5(4) . . . . ?
C62 C65 N13 N14 -2.0(5) . . . . ?
C65 C53 C54 C55 -0.2(6) . . . . ?
C65 C62 O16 C63 -21.4(5) . . . . ?
C65 N13 N14 C63 32.9(5) . . . . ?
C65 N13 N14 C64 -90.9(4) . . . . ?
C66 C67 C68 O11 175.3(4) . . . . ?
C66 C67 C68 O12 -4.7(6) . . . . ?
C66 N13 N14 C63 -153.3(4) . . . . ?
C66 N13 N14 C64 82.8(4) . . . . ?
C67 C52 C53 C54 169.5(4) . . . . ?
C67 C52 C53 C65 -5.5(5) . . . . ?
C67 C52 O10 Lu1 21.0(6) . . . . ?
C67 C66 N13 C65 -4.1(6) . . . . ?
C67 C66 N13 N14 -177.7(4) . . . . ?
C67 C68 O11 Lu1 -29.4(6) . . . . ?
F1 C4 C5 C11 -171.8(4) . . . . ?
F1 C4 C5 N1 9.3(6) . . . . ?
F2 C21 C22 C28 179.3(4) . . . . ?
F2 C21 C22 N5 -2.7(7) . . . . ?
F3 C38 C39 C45 -175.0(3) . . . . ?
F3 C38 C39 N11 6.7(6) . . . . ?
F4 C55 C56 C62 -174.0(3) . . . . ?
F4 C55 C56 N15 6.4(6) . . . . ?
N1 C5 C11 C13 175.8(4) . . . . ?
N1 C5 C11 O13 -1.5(7) . . . . ?
N1 C6 C7 N2 -62.8(9) . . . . ?
N1 C6 C7 N2A -59(3) . . . . ?
N2 C9 C10 N1 51.1(13) . . . . ?
N2A C9 C10 N1 73(5) . . . . ?
N3 C14 C15 C1 1.0(7) . . . . ?
N3 C14 C15 C16 -177.9(4) . . . . ?
N4 C12 O13 C11 -62.2(6) . . . . ?
N5 C22 C28 C31 176.7(4) . . . . ?
N5 C22 C28 O14 -2.6(6) . . . . ?
N5 C23 C24 N6 -57.0(6) . . . . ?
N6 C26 C27 N5 55.6(7) . . . . ?
N7 C32 C33 C18 -0.1(7) . . . . ?
N7 C32 C33 C34 180.0(4) . . . . ?
N8 C29 O14 C28 -55.0(5) . . . . ?
N9 C49 C50 C35 2.9(5) . . . . ?
N9 C49 C50 C51 -175.4(3) . . . . ?
N10 C46 O15 C45 -57.4(4) . . . . ?
N11 C39 C45 C48 173.5(3) . . . . ?
N11 C39 C45 O15 -4.1(5) . . . . ?
N11 C40 C41 N12 59.0(5) . . . . ?
N12 C43 C44 N11 -54.7(5) . . . . ?
N13 C66 C67 C52 -2.8(6) . . . . ?
N13 C66 C67 C68 177.2(4) . . . . ?
N14 C63 O16 C62 55.7(4) . . . . ?
N15 C56 C62 C65 -179.1(4) . . . . ?
N15 C56 C62 O16 0.8(6) . . . . ?
N15 C57 C58 N16 59.7(4) . . . . ?
N16 C60 C61 N15 -55.4(5) . . . . ?
O1 C1 C2 C3 -4.1(6) . . . . ?
O1 C1 C2 C13 175.3(4) . . . . ?
O1 C1 C15 C14 -177.7(4) . . . . ?
O1 C1 C15 C16 1.1(7) . . . . ?
O3 C16 O2 Lu1 175.8(3) . . . . ?
O4 C18 C19 C20 1.0(6) . . . . ?
O4 C18 C19 C31 -180.0(4) . . . . ?
O4 C18 C33 C32 179.7(4) . . . . ?
O4 C18 C33 C34 -0.4(6) . . . . ?
O6 C34 O5 Lu1 143.6(4) . . . . ?
O7 C35 C36 C37 -0.6(5) . . . . ?
O7 C35 C36 C48 175.0(3) . . . . ?
O7 C35 C50 C49 -178.2(3) . . . . ?
O7 C35 C50 C51 0.1(5) . . . . ?
O9 C51 O8 Lu1 173.7(2) . . . . ?
O10 C52 C53 C54 -10.8(5) . . . . ?
O10 C52 C53 C65 174.2(3) . . . . ?
O10 C52 C67 C66 -172.4(4) . . . . ?
O10 C52 C67 C68 7.6(6) . . . . ?
O12 C68 O11 Lu1 150.6(4) . . . . ?
O13 C11 C13 C2 177.0(4) . . . . ?
O13 C11 C13 N3 -4.2(6) . . . . ?
O13 C12 N4 C17 -62.2(6) . . . . ?
O13 C12 N4 N3 61.8(5) . . . . ?
O14 C28 C31 C19 -175.4(4) . . . . ?
O14 C28 C31 N7 2.9(6) . . . . ?
O14 C29 N8 C30 -59.1(5) . . . . ?
O14 C29 N8 N7 62.0(4) . . . . ?
O15 C45 C48 C36 179.3(3) . . . . ?
O15 C45 C48 N9 1.9(5) . . . . ?
O15 C46 N10 C47 -61.1(4) . . . . ?
O15 C46 N10 N9 60.3(4) . . . . ?
O16 C62 C65 C53 174.1(4) . . . . ?
O16 C62 C65 N13 -4.5(6) . . . . ?
O16 C63 N14 C64 61.0(5) . . . . ?
O16 C63 N14 N13 -60.2(4) . . . . ?
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 -0.823 -0.255 -0.385 1945.7 350.6 ?
