#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715375.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_7715375
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         'C72 H75 Er F4 N12 O16'
_chemical_formula_sum            'C72 H73 Er F4 N12 O16'
_chemical_formula_weight         1605.68
_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   geom
_atom_sites_solution_primary     dual
_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                103.479(3)
_cell_angle_beta                 108.075(4)
_cell_angle_gamma                93.355(4)
_cell_formula_units_Z            2
_cell_length_a                   13.9930(7)
_cell_length_b                   15.1576(7)
_cell_length_c                   20.8128(6)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9291
_cell_measurement_theta_min      2.9799
_cell_volume                     4039.9(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   21.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   98.0000 -145.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -32.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   98.0000 -145.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   53.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -98.0000  108.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00   49.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334   57.0000   30.0000 168

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   25.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3334  -99.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000   90.0000 196

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   44.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -38.0000 -180.0000 188

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   61.00   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7397  -99.0000  -34.0000 162
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0473112000
_diffrn_orient_matrix_UB_12      -0.0112938000
_diffrn_orient_matrix_UB_13      -0.0027538000
_diffrn_orient_matrix_UB_21      0.0205433000
_diffrn_orient_matrix_UB_22      0.0471058000
_diffrn_orient_matrix_UB_23      0.0124939000
_diffrn_orient_matrix_UB_31      0.0155199000
_diffrn_orient_matrix_UB_32      -0.0040464000
_diffrn_orient_matrix_UB_33      0.0349047000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1538
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.986
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70829
_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    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.517
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         16445
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0767
_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)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9800
_reflns_number_total             16445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           0720-lyc-xyj050729aaa
_cod_database_code               7715375
_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   0.878
_shelx_estimated_absorpt_t_min   0.664
_reflns_odcompleteness_completeness 99.44
_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
 N4-C73
 1.45 with sigma of 0.02
 C73-C25 = C73-C02X
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N4A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) = Uanis(N4A)
Uanis(C23) = Uanis(C02X)
Uanis(C24) = Uanis(C73)
4. Others
 Sof(C02X)=Sof(C02{)=Sof(H02{)=Sof(H25C)=Sof(H25D)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=Sof(N4)=1-FVAR(1)
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(H25A)=
 Sof(H25B)=Sof(N4A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N3(H3A), N6(H6), N9(H9), N12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B),
 C25(H25A,H25B), C25(H25C,H25D), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B),
  C36(H36A,H36B), C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C53(H53A,
 H53B), C54(H54A,H54B), C66(H66A,H66B), C67(H67A,H67B), C70(H70A,H70B),
 C71(H71A,H71B)
5.c Aromatic/amide H refined with riding coordinates:
 C02{(H02{), C3(H3), C10(H10), C22(H22), C29(H29), C39(H39), C44(H44),
 C58(H58), C62(H62), C68(H68)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C34(H34A,H34B,
 H34C), C49(H49A,H49B,H49C), C52(H52A,H52B,H52C), C69(H69A,H69B,H69C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C)
;
_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 0.3465(6) 0.4693(5) 0.9085(4) 0.0411(18) Uani 1 1 d . . . . .
C2 C 0.3863(6) 0.5625(5) 0.9589(3) 0.0387(18) Uani 1 1 d . . . . .
C02X C 0.152(2) 0.8402(15) 0.9755(12) 0.055(4) Uani 0.375(7) 1 d D . P A 2
C02{ C 0.1712(19) 0.8465(17) 0.9164(12) 0.045(6) Uani 0.375(7) 1 d . . P A 2
H02{ H 0.191614 0.902238 0.909845 0.054 Uiso 0.375(7) 1 calc R U P A 2
C3 C 0.3998(6) 0.5682(6) 1.0298(3) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.384060 0.515144 1.041844 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4338(5) 0.6452(5) 1.0798(3) 0.0337(17) Uani 1 1 d . . . . .
C5 C 0.3536(10) 0.6760(12) 1.1651(6) 0.136(6) Uani 1 1 d . . . . .
H5A H 0.354001 0.739300 1.164927 0.204 Uiso 1 1 calc R U . . .
H5B H 0.356047 0.669834 1.210422 0.204 Uiso 1 1 calc R U . . .
H5C H 0.292740 0.640573 1.130248 0.204 Uiso 1 1 calc R U . . .
C6 C 0.5382(8) 0.6990(8) 1.1972(4) 0.084(3) Uani 1 1 d . . . . .
H6A H 0.594145 0.675895 1.183512 0.101 Uiso 1 1 calc R U . . .
H6B H 0.548876 0.696552 1.245077 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5169(7) 0.8021(7) 1.1229(4) 0.062(3) Uani 1 1 d . . . . .
C8 C 0.5480(7) 0.8829(6) 1.1120(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.5347(7) 0.8822(6) 1.0412(4) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.4910(6) 0.8073(6) 0.9865(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.485008 0.809956 0.941211 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4552(6) 0.7265(6) 0.9979(3) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.4690(6) 0.7234(6) 1.0667(4) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.4089(6) 0.6432(6) 0.9407(3) 0.0402(19) Uani 1 1 d . . . . .
C14 C 0.6874(7) 0.9603(6) 1.2204(4) 0.059(2) Uani 1 1 d . . . . .
H14A H 0.740918 0.974080 1.202224 0.071 Uiso 1 1 calc R U . . .
H14B H 0.691329 0.899762 1.228176 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7021(8) 1.0288(6) 1.2875(4) 0.065(3) Uani 1 1 d . . . . .
H15A H 0.768630 1.028720 1.320412 0.078 Uiso 1 1 calc R U . . .
H15B H 0.651547 1.012260 1.307290 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7095(8) 1.1938(6) 1.3426(4) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.657890 1.181768 1.362195 0.106 Uiso 1 1 calc R U . . .
H16B H 0.706034 1.252497 1.332729 0.106 Uiso 1 1 calc R U . . .
H16C H 0.775065 1.193708 1.375533 0.106 Uiso 1 1 calc R U . . .
C17 C 0.5966(7) 1.1221(6) 1.2252(4) 0.066(3) Uani 1 1 d . . . . .
H17A H 0.593104 1.182743 1.217541 0.079 Uiso 1 1 calc R U . . .
H17B H 0.542354 1.108393 1.242674 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5810(7) 1.0526(6) 1.1560(4) 0.061(3) Uani 1 1 d . . . . .
H18A H 0.514860 1.053127 1.122808 0.074 Uiso 1 1 calc R U . . .
H18B H 0.632470 1.067696 1.136508 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1603(6) 0.6756(5) 0.8850(3) 0.0401(18) Uani 1 1 d . . . . .
C20 C 0.1575(8) 0.7586(6) 0.8635(4) 0.066(3) Uani 1 1 d . . . . .
C21 C 0.1866(6) 0.7701(6) 0.8036(4) 0.046(2) Uani 1 1 d . . . . .
C22 C 0.0966(18) 0.8225(13) 0.8902(9) 0.081(6) Uani 0.625(7) 1 d . . P A 1
H22 H 0.077759 0.868521 0.868048 0.097 Uiso 0.625(7) 1 calc R U P A 1
C23 C 0.0663(13) 0.8194(9) 0.9441(7) 0.055(4) Uani 0.625(7) 1 d . . P A 1
C24 C -0.101(2) 0.8460(19) 0.9248(14) 0.162(9) Uani 0.625(7) 1 d . U P A 1
H24A H -0.110785 0.835406 0.875740 0.243 Uiso 0.625(7) 1 calc R U P A 1
H24B H -0.143863 0.889269 0.937506 0.243 Uiso 0.625(7) 1 calc R U P A 1
H24C H -0.118495 0.789295 0.934336 0.243 Uiso 0.625(7) 1 calc R U P A 1
C25 C 0.0526(12) 0.9075(7) 1.0471(6) 0.117(5) Uani 1 1 d D . . . .
H25A H 0.122192 0.936306 1.060553 0.140 Uiso 0.625(7) 1 calc R U P A 1
H25B H 0.015673 0.952466 1.066784 0.140 Uiso 0.625(7) 1 calc R U P A 1
H25C H 0.054530 0.963267 1.082022 0.140 Uiso 0.375(7) 1 calc R U P A 2
H25D H -0.011049 0.898930 1.008964 0.140 Uiso 0.375(7) 1 calc R U P A 2
C26 C 0.0813(10) 0.7576(7) 1.0453(5) 0.093(4) Uani 1 1 d . . . . .
C27 C 0.0887(6) 0.6840(6) 1.0731(4) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.1150(6) 0.6068(6) 1.0358(4) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.1402(6) 0.6032(6) 0.9769(4) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.161309 0.550385 0.955799 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1347(6) 0.6770(5) 0.9483(4) 0.0439(19) Uani 1 1 d . . . . .
C31 C 0.1100(12) 0.7562(8) 0.9838(6) 0.108(5) Uani 1 1 d . . . . .
C32 C 0.0931(8) 0.7608(7) 1.1948(4) 0.073(3) Uani 1 1 d . . . . .
H32A H 0.135687 0.809385 1.189220 0.088 Uiso 1 1 calc R U . . .
H32B H 0.131105 0.743097 1.236256 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0002(9) 0.7958(7) 1.2044(5) 0.077(3) Uani 1 1 d . . . . .
H33A H -0.033925 0.820629 1.165678 0.092 Uiso 1 1 calc R U . . .
H33B H 0.018403 0.844731 1.247342 0.092 Uiso 1 1 calc R U . . .
C34 C -0.1711(9) 0.7482(8) 1.2136(6) 0.088(3) Uani 1 1 d . . . . .
H34A H -0.157760 0.798163 1.254750 0.132 Uiso 1 1 calc R U . . .
H34B H -0.211995 0.697487 1.216984 0.132 Uiso 1 1 calc R U . . .
H34C H -0.206719 0.767415 1.172888 0.132 Uiso 1 1 calc R U . . .
C35 C -0.0930(7) 0.6411(6) 1.1457(4) 0.060(2) Uani 1 1 d . . . . .
H35A H -0.131364 0.658391 1.104097 0.073 Uiso 1 1 calc R U . . .
H35B H -0.133614 0.590367 1.150287 0.073 Uiso 1 1 calc R U . . .
C36 C 0.0038(7) 0.6118(7) 1.1381(5) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.038452 0.588702 1.177615 0.078 Uiso 1 1 calc R U . . .
H36B H -0.011780 0.562159 1.095843 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4201(6) 0.5951(6) 0.6826(4) 0.0427(19) Uani 1 1 d . . . . .
C38 C 0.4012(6) 0.4947(5) 0.6421(4) 0.0389(18) Uani 1 1 d . . . . .
C39 C 0.4330(6) 0.4718(6) 0.5844(4) 0.047(2) Uani 1 1 d . . . . .
H39 H 0.462176 0.518869 0.571729 0.056 Uiso 1 1 calc R U . . .
C40 C 0.4243(5) 0.3871(4) 0.5465(3) 0.0294(16) Uani 1 1 d . . . . .
C41 C 0.3827(6) 0.3136(5) 0.5620(4) 0.0402(18) Uani 1 1 d . . . . .
C42 C 0.3457(5) 0.3297(5) 0.6180(3) 0.0358(17) Uani 1 1 d . . . . .
C43 C 0.3512(5) 0.4231(6) 0.6589(3) 0.0386(18) Uani 1 1 d . . . . .
C44 C 0.3018(6) 0.2522(6) 0.6318(4) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.275160 0.260164 0.668149 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2988(6) 0.1689(6) 0.5931(4) 0.047(2) Uani 1 1 d . . . . .
C46 C 0.3393(6) 0.1492(6) 0.5372(4) 0.049(2) Uani 1 1 d . . . . .
C47 C 0.3833(6) 0.2238(6) 0.5234(4) 0.0444(19) Uani 1 1 d . . . . .
C48 C 0.4979(8) 0.2892(7) 0.4801(5) 0.067(3) Uani 1 1 d . . . . .
H48A H 0.555878 0.296297 0.522193 0.081 Uiso 1 1 calc R U . . .
H48B H 0.522179 0.278453 0.440458 0.081 Uiso 1 1 calc R U . . .
C49 C 0.3639(8) 0.3668(8) 0.4252(5) 0.080(3) Uani 1 1 d . . . . .
H49A H 0.324177 0.307580 0.411607 0.120 Uiso 1 1 calc R U . . .
H49B H 0.384667 0.375737 0.387041 0.120 Uiso 1 1 calc R U . . .
H49C H 0.323951 0.413377 0.437015 0.120 Uiso 1 1 calc R U . . .
C50 C 0.3345(9) -0.0184(6) 0.5243(5) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.265921 -0.034308 0.523546 0.089 Uiso 1 1 calc R U . . .
H50B H 0.379683 -0.004142 0.572492 0.089 Uiso 1 1 calc R U . . .
C51 C 0.3647(8) -0.0964(7) 0.4809(5) 0.079(3) Uani 1 1 d . . . . .
H51A H 0.435696 -0.081802 0.486436 0.094 Uiso 1 1 calc R U . . .
H51B H 0.358184 -0.149682 0.498333 0.094 Uiso 1 1 calc R U . . .
C52 C 0.3454(10) -0.1967(7) 0.3683(5) 0.102(4) Uani 1 1 d . . . . .
H52A H 0.417977 -0.184619 0.381394 0.153 Uiso 1 1 calc R U . . .
H52B H 0.315117 -0.202124 0.319172 0.153 Uiso 1 1 calc R U . . .
H52C H 0.326959 -0.252845 0.378215 0.153 Uiso 1 1 calc R U . . .
C53 C 0.3094(9) -0.0403(7) 0.3836(5) 0.083(3) Uani 1 1 d . . . . .
H53A H 0.266106 -0.056549 0.334852 0.100 Uiso 1 1 calc R U . . .
H53B H 0.378017 -0.022335 0.385242 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2759(9) 0.0374(7) 0.4220(4) 0.074(3) Uani 1 1 d . . . . .
H54A H 0.205287 0.022286 0.417338 0.089 Uiso 1 1 calc R U . . .
H54B H 0.281452 0.089471 0.403053 0.089 Uiso 1 1 calc R U . . .
C55 C 0.1337(6) 0.4903(5) 0.6031(3) 0.0384(18) Uani 1 1 d . . . . .
C56 C 0.0805(5) 0.4102(6) 0.6076(3) 0.0411(19) Uani 1 1 d . . . . .
C57 C 0.0711(6) 0.4000(6) 0.6740(4) 0.045(2) Uani 1 1 d . . . . .
C58 C 0.0388(5) 0.3389(6) 0.5495(3) 0.0414(18) Uani 1 1 d . . . . .
H58 H 0.003753 0.287563 0.553534 0.050 Uiso 1 1 calc R U . . .
C59 C 0.0456(5) 0.3388(4) 0.4861(3) 0.0252(14) Uani 1 1 d . . . . .
C60 C 0.0953(5) 0.4124(6) 0.4767(3) 0.0393(19) Uani 1 1 d . . . . .
C61 C 0.1377(5) 0.4916(5) 0.5335(3) 0.0363(17) Uani 1 1 d . . . . .
C62 C 0.1873(6) 0.5657(6) 0.5222(4) 0.051(2) Uani 1 1 d . . . . .
H62 H 0.215004 0.618390 0.558730 0.061 Uiso 1 1 calc R U . . .
C63 C 0.1959(6) 0.5622(7) 0.4583(4) 0.054(2) Uani 1 1 d . . . . .
C64 C 0.1566(6) 0.4846(6) 0.3995(4) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.1057(6) 0.4118(6) 0.4107(4) 0.046(2) Uani 1 1 d . . . . .
C66 C -0.0146(8) 0.2821(6) 0.3653(4) 0.062(3) Uani 1 1 d . . . . .
H66A H -0.038175 0.226901 0.326828 0.074 Uiso 1 1 calc R U . . .
H66B H -0.070304 0.317860 0.362328 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2567(12) 0.5389(10) 0.3324(6) 0.127(5) Uani 1 1 d . . . . .
H67A H 0.311996 0.557070 0.376833 0.152 Uiso 1 1 calc R U . . .
H67B H 0.233167 0.593537 0.319880 0.152 Uiso 1 1 calc R U . . .
C68 C 0.2922(12) 0.4771(14) 0.2722(7) 0.167(8) Uani 1 1 d . . . . .
H68 H 0.354211 0.455084 0.278880 0.200 Uiso 1 1 calc R U . . .
C69 C 0.2449(14) 0.4178(11) 0.1519(7) 0.168(9) Uani 1 1 d . . . . .
H69A H 0.306499 0.451220 0.153521 0.253 Uiso 1 1 calc R U . . .
H69B H 0.192165 0.415617 0.108825 0.253 Uiso 1 1 calc R U . . .
H69C H 0.255931 0.356620 0.154357 0.253 Uiso 1 1 calc R U . . .
C70 C 0.1289(13) 0.4099(11) 0.2144(6) 0.130(6) Uani 1 1 d . . . . .
H70A H 0.148601 0.352106 0.222524 0.156 Uiso 1 1 calc R U . . .
H70B H 0.075169 0.395987 0.169353 0.156 Uiso 1 1 calc R U . . .
C71 C 0.0844(9) 0.4549(8) 0.2715(5) 0.090(4) Uani 1 1 d . . . . .
H71A H 0.056555 0.509656 0.262460 0.108 Uiso 1 1 calc R U . . .
H71B H 0.031572 0.412635 0.273819 0.108 Uiso 1 1 calc R U . . .
C72 C 0.0938(8) 0.1993(7) 0.4376(4) 0.074(3) Uani 1 1 d . . . . .
H72A H 0.152599 0.232093 0.434811 0.112 Uiso 1 1 calc R U . . .
H72B H 0.071794 0.143757 0.400343 0.112 Uiso 1 1 calc R U . . .
H72C H 0.110561 0.184708 0.481878 0.112 Uiso 1 1 calc R U . . .
C73 C 0.133(3) 1.0039(17) 0.991(2) 0.162(9) Uani 0.375(7) 1 d D U P A 2
H73A H 0.198358 1.041215 1.007975 0.243 Uiso 0.375(7) 1 calc R U P A 2
H73B H 0.085146 1.038530 1.005651 0.243 Uiso 0.375(7) 1 calc R U P A 2
H73C H 0.110785 0.985005 0.940333 0.243 Uiso 0.375(7) 1 calc R U P A 2
Er1 Er 0.26798(3) 0.56260(3) 0.77389(2) 0.03960(14) Uani 1 1 d . . . . .
F1 F 0.5777(5) 0.9552(4) 1.0285(2) 0.0836(18) Uani 1 1 d . . . . .
F2 F 0.1240(5) 0.5341(4) 1.0618(3) 0.093(2) Uani 1 1 d . . . . .
F3 F 0.2530(4) 0.0980(3) 0.6059(3) 0.0735(16) Uani 1 1 d . . . . .
F4 F 0.2408(5) 0.6382(4) 0.4503(3) 0.093(2) Uani 1 1 d . . . . .
N1 N 0.4405(7) 0.6435(5) 1.1497(3) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.5882(6) 0.9611(5) 1.1689(3) 0.062(2) Uani 1 1 d . . . . .
N4A N 0.0054(13) 0.8825(11) 0.9657(8) 0.089(4) Uani 0.625(7) 1 d . U P A 1
N3 N 0.6933(5) 1.1221(5) 1.2773(3) 0.0530(18) Uani 1 1 d . . . . .
H3A H 0.746375 1.137159 1.258427 0.064 Uiso 1 1 calc R U . . .
N4 N 0.141(2) 0.9219(16) 1.0182(12) 0.089(4) Uani 0.375(7) 1 d D U P A 2
N5 N 0.0690(6) 0.6836(5) 1.1347(3) 0.064(2) Uani 1 1 d . . . . .
N6 N -0.0724(6) 0.7195(5) 1.2079(4) 0.060(2) Uani 1 1 d . . . . .
H6 H -0.038440 0.698919 1.249451 0.072 Uiso 1 1 calc R U . . .
N7 N 0.4521(6) 0.3726(5) 0.4849(3) 0.0500(18) Uani 1 1 d . . . . .
N8 N 0.3396(6) 0.0609(5) 0.4966(3) 0.0558(19) Uani 1 1 d . . . . .
N9 N 0.3080(7) -0.1187(6) 0.4098(4) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.237488 -0.138856 0.404502 0.092 Uiso 1 1 calc R U . . .
N10 N 0.0120(5) 0.2565(5) 0.4309(3) 0.0536(19) Uani 1 1 d . . . . .
N11 N 0.1718(6) 0.4776(6) 0.3365(3) 0.068(2) Uani 1 1 d . . . . .
N12 N 0.2156(11) 0.4624(8) 0.2096(5) 0.110(4) Uani 1 1 d . . . . .
H12 H 0.196965 0.521934 0.203251 0.133 Uiso 1 1 calc R U . . .
O1 O 0.3925(4) 0.6499(4) 0.8781(2) 0.0510(14) Uani 1 1 d . . . . .
O2 O 0.3158(4) 0.4641(4) 0.8430(2) 0.0437(13) Uani 1 1 d . . . . .
O3 O 0.3458(5) 0.4019(4) 0.9321(3) 0.0654(18) Uani 1 1 d . . . . .
O4 O 0.5322(7) 0.7961(5) 1.1916(3) 0.096(3) Uani 1 1 d . . . . .
O5 O 0.1775(4) 0.6028(4) 0.8524(2) 0.0447(13) Uani 1 1 d . . . . .
O6 O 0.2220(4) 0.7054(4) 0.7722(2) 0.0419(13) Uani 1 1 d . . . . .
O7 O 0.1713(5) 0.8440(4) 0.7862(3) 0.0558(15) Uani 1 1 d . . . . .
O8 O 0.0526(12) 0.8332(7) 1.0776(5) 0.207(7) Uani 1 1 d . . . . .
O9 O 0.3139(4) 0.4332(4) 0.7079(2) 0.0422(13) Uani 1 1 d . . . . .
O10 O 0.3948(4) 0.6163(3) 0.7375(2) 0.0420(13) Uani 1 1 d . . . . .
O11 O 0.4621(5) 0.6503(4) 0.6618(3) 0.073(2) Uani 1 1 d . . . . .
O12 O 0.4257(5) 0.2102(4) 0.4719(3) 0.0655(17) Uani 1 1 d . . . . .
O13 O 0.1790(4) 0.5597(4) 0.6542(2) 0.0499(14) Uani 1 1 d . . . . .
O14 O 0.1231(4) 0.4537(4) 0.7314(2) 0.0472(14) Uani 1 1 d . . . . .
O15 O 0.0077(5) 0.3340(4) 0.6712(3) 0.0687(18) Uani 1 1 d . . . . .
O16 O 0.0660(5) 0.3331(4) 0.3570(2) 0.0607(17) 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'
Er Er -0.2586 4.9576 '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'
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
O2 C1 C2 117.9(7) . . ?
O3 C1 C2 118.8(6) . . ?
O3 C1 O2 123.3(7) . . ?
C3 C2 C1 116.1(7) . . ?
C13 C2 C1 125.5(6) . . ?
C13 C2 C3 118.4(7) . . ?
C02{ C02X C31 123.3(19) . . ?
C02{ C02X N4 116.0(19) . . ?
N4 C02X C31 117.5(18) . . ?
C02X C02{ H02{ 122.3 . . ?
C02X C02{ C20 115(2) . . ?
C20 C02{ H02{ 122.3 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C12 121.1(6) . . ?
C3 C4 N1 118.1(7) . . ?
C12 C4 N1 120.6(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 108.6 . . ?
N1 C6 H6A 110.3 . . ?
N1 C6 H6B 110.3 . . ?
N1 C6 O4 107.0(8) . . ?
O4 C6 H6A 110.3 . . ?
O4 C6 H6B 110.3 . . ?
C8 C7 C12 122.0(7) . . ?
C8 C7 O4 119.5(7) . . ?
O4 C7 C12 118.5(8) . . ?
C7 C8 C9 116.2(8) . . ?
C7 C8 N2 120.0(7) . . ?
N2 C8 C9 123.8(8) . . ?
C10 C9 C8 123.1(8) . . ?
F1 C9 C8 118.6(8) . . ?
F1 C9 C10 117.9(7) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 118.6(7) . . ?
C10 C11 C13 122.5(6) . . ?
C12 C11 C13 118.8(7) . . ?
C4 C12 C7 120.0(7) . . ?
C4 C12 C11 120.2(7) . . ?
C11 C12 C7 119.8(8) . . ?
C2 C13 C11 117.8(6) . . ?
O1 C13 C2 125.2(7) . . ?
O1 C13 C11 117.0(7) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
N2 C14 C15 110.4(8) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 N3 111.2(6) . . ?
H15A C15 H15B 108.0 . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N3 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
N3 C17 C18 112.2(7) . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N2 C18 C17 108.3(7) . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
C20 C19 C30 116.7(7) . . ?
O5 C19 C20 124.8(7) . . ?
O5 C19 C30 118.4(7) . . ?
C19 C20 C02{ 118.9(12) . . ?
C19 C20 C21 123.4(7) . . ?
C19 C20 C22 115.5(10) . . ?
C21 C20 C02{ 112.2(13) . . ?
C22 C20 C21 118.7(9) . . ?
O6 C21 C20 118.2(7) . . ?
O6 C21 O7 125.0(7) . . ?
O7 C21 C20 116.7(7) . . ?
C20 C22 H22 117.9 . . ?
C23 C22 C20 124.2(14) . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C31 116.1(12) . . ?
C22 C23 N4A 120.8(13) . . ?
N4A C23 C31 122.7(11) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4A C24 H24A 109.5 . . ?
N4A C24 H24B 109.5 . . ?
N4A C24 H24C 109.5 . . ?
H25A C25 H25B 107.5 . . ?
H25C C25 H25D 107.4 . . ?
N4A C25 H25A 108.4 . . ?
N4A C25 H25B 108.4 . . ?
N4 C25 H25C 108.2 . . ?
N4 C25 H25D 108.2 . . ?
O8 C25 H25A 108.4 . . ?
O8 C25 H25B 108.4 . . ?
O8 C25 H25C 108.2 . . ?
O8 C25 H25D 108.2 . . ?
O8 C25 N4A 115.5(11) . . ?
O8 C25 N4 116.3(13) . . ?
C27 C26 C31 120.6(9) . . ?
O8 C26 C27 119.3(8) . . ?
O8 C26 C31 120.0(9) . . ?
C26 C27 C28 116.4(7) . . ?
C26 C27 N5 123.3(8) . . ?
C28 C27 N5 120.4(8) . . ?
C29 C28 C27 123.8(8) . . ?
F2 C28 C27 117.9(7) . . ?
F2 C28 C29 118.1(7) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C19 122.5(7) . . ?
C29 C30 C31 117.8(7) . . ?
C31 C30 C19 119.6(8) . . ?
C02X C31 C26 119.6(12) . . ?
C23 C31 C26 115.7(10) . . ?
C30 C31 C02X 115.7(12) . . ?
C30 C31 C23 117.8(9) . . ?
C30 C31 C26 120.2(9) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
N5 C32 H32A 109.3 . . ?
N5 C32 H32B 109.3 . . ?
N5 C32 C33 111.6(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 N6 110.7(8) . . ?
H33A C33 H33B 108.1 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
N6 C35 C36 110.8(8) . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N5 C36 C35 112.6(9) . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
O10 C37 C38 118.3(7) . . ?
O11 C37 C38 117.8(6) . . ?
O11 C37 O10 123.9(8) . . ?
C39 C38 C37 117.8(7) . . ?
C39 C38 C43 118.0(7) . . ?
C43 C38 C37 124.2(6) . . ?
C38 C39 H39 118.2 . . ?
C40 C39 C38 123.6(7) . . ?
C40 C39 H39 118.2 . . ?
C39 C40 C41 121.8(6) . . ?
C39 C40 N7 118.6(6) . . ?
C41 C40 N7 119.5(6) . . ?
C40 C41 C42 118.9(7) . . ?
C40 C41 C47 119.3(6) . . ?
C42 C41 C47 121.6(7) . . ?
C41 C42 C43 120.0(7) . . ?
C41 C42 C44 117.3(7) . . ?
C44 C42 C43 122.7(6) . . ?
C38 C43 C42 117.4(6) . . ?
O9 C43 C38 125.7(7) . . ?
O9 C43 C42 116.9(7) . . ?
C42 C44 H44 119.9 . . ?
C45 C44 C42 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 124.2(8) . . ?
C44 C45 F3 118.3(7) . . ?
F3 C45 C46 117.5(7) . . ?
C47 C46 C45 116.5(7) . . ?
C47 C46 N8 118.4(7) . . ?
N8 C46 C45 125.2(8) . . ?
C46 C47 C41 120.0(7) . . ?
O12 C47 C41 120.3(7) . . ?
O12 C47 C46 119.7(7) . . ?
H48A C48 H48B 108.0 . . ?
N7 C48 H48A 109.3 . . ?
N7 C48 H48B 109.3 . . ?
N7 C48 O12 111.5(7) . . ?
O12 C48 H48A 109.3 . . ?
O12 C48 H48B 109.3 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
N8 C50 H50A 109.9 . . ?
N8 C50 H50B 109.9 . . ?
N8 C50 C51 109.1(8) . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
N9 C51 C50 114.3(9) . . ?
N9 C51 H51A 108.7 . . ?
N9 C51 H51B 108.7 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C52 H52A 109.5 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
N9 C53 H53A 108.8 . . ?
N9 C53 H53B 108.8 . . ?
N9 C53 C54 113.7(9) . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C53 C54 N8 109.1(8) . . ?
H54A C54 H54B 108.3 . . ?
N8 C54 H54A 109.9 . . ?
N8 C54 H54B 109.9 . . ?
C56 C55 C61 116.8(6) . . ?
O13 C55 C56 125.5(6) . . ?
O13 C55 C61 117.8(7) . . ?
C55 C56 C57 122.2(6) . . ?
C58 C56 C55 119.8(7) . . ?
C58 C56 C57 118.0(7) . . ?
O14 C57 C56 121.6(7) . . ?
O14 C57 O15 120.8(6) . . ?
O15 C57 C56 117.7(6) . . ?
C56 C58 H58 118.3 . . ?
C59 C58 C56 123.4(8) . . ?
C59 C58 H58 118.3 . . ?
C58 C59 C60 121.0(6) . . ?
C58 C59 N10 119.1(7) . . ?
C60 C59 N10 119.4(6) . . ?
C59 C60 C61 119.7(6) . . ?
C59 C60 C65 121.4(7) . . ?
C61 C60 C65 118.8(8) . . ?
C60 C61 C55 119.1(7) . . ?
C62 C61 C55 122.4(7) . . ?
C62 C61 C60 118.4(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 123.5(8) . . ?
F4 C63 C62 117.6(8) . . ?
F4 C63 C64 118.9(7) . . ?
C65 C64 C63 115.4(7) . . ?
N11 C64 C63 123.9(8) . . ?
N11 C64 C65 120.6(8) . . ?
C64 C65 C60 123.0(7) . . ?
O16 C65 C60 117.5(8) . . ?
O16 C65 C64 119.5(7) . . ?
H66A C66 H66B 107.7 . . ?
N10 C66 H66A 108.8 . . ?
N10 C66 H66B 108.8 . . ?
O16 C66 H66A 108.8 . . ?
O16 C66 H66B 108.8 . . ?
O16 C66 N10 113.9(7) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
N11 C67 H67A 110.9 . . ?
N11 C67 H67B 110.9 . . ?
N11 C67 C68 104.1(12) . . ?
C67 C68 H68 125.8 . . ?
N12 C68 C67 108.4(12) . . ?
N12 C68 H68 125.8 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N12 C69 H69A 109.5 . . ?
N12 C69 H69B 109.5 . . ?
N12 C69 H69C 109.5 . . ?
H70A C70 H70B 107.3 . . ?
C71 C70 H70A 108.0 . . ?
C71 C70 H70B 108.0 . . ?
N12 C70 H70A 108.0 . . ?
N12 C70 H70B 108.0 . . ?
N12 C70 C71 117.0(12) . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
N11 C71 C70 103.9(9) . . ?
N11 C71 H71A 111.0 . . ?
N11 C71 H71B 111.0 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N10 C72 H72A 109.5 . . ?
N10 C72 H72B 109.5 . . ?
N10 C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N4 C73 H73A 109.5 . . ?
N4 C73 H73B 109.5 . . ?
N4 C73 H73C 109.5 . . ?
O1 Er1 O5 76.07(18) . . ?
O1 Er1 O9 117.59(18) . . ?
O1 Er1 O13 143.63(19) . . ?
O2 Er1 O1 73.94(18) . . ?
O2 Er1 O5 78.83(17) . . ?
O2 Er1 O6 144.52(15) . . ?
O2 Er1 O9 71.77(16) . . ?
O2 Er1 O10 114.12(18) . . ?
O2 Er1 O13 140.20(18) . . ?
O2 Er1 O14 78.59(19) . . ?
O5 Er1 O9 141.25(18) . . ?
O5 Er1 O13 115.68(18) . . ?
O6 Er1 O1 80.82(18) . . ?
O6 Er1 O5 71.08(16) . . ?
O6 Er1 O9 143.36(15) . . ?
O6 Er1 O10 82.35(17) . . ?
O6 Er1 O13 72.13(17) . . ?
O6 Er1 O14 109.71(19) . . ?
O9 Er1 O13 75.99(17) . . ?
O10 Er1 O1 75.69(17) . . ?
O10 Er1 O5 143.74(17) . . ?
O10 Er1 O9 73.21(17) . . ?
O10 Er1 O13 76.99(18) . . ?
O10 Er1 O14 139.86(15) . . ?
O14 Er1 O1 142.65(17) . . ?
O14 Er1 O5 74.15(17) . . ?
O14 Er1 O9 75.72(18) . . ?
O14 Er1 O13 71.28(18) . . ?
C4 N1 C5 110.2(8) . . ?
C4 N1 C6 107.0(7) . . ?
C5 N1 C6 113.5(9) . . ?
C8 N2 C14 117.3(7) . . ?
C8 N2 C18 119.0(6) . . ?
C14 N2 C18 110.4(7) . . ?
C23 N4A C24 108.2(17) . . ?
C23 N4A C25 102.7(12) . . ?
C24 N4A C25 125.6(16) . . ?
C15 N3 H3A 107.2 . . ?
C16 N3 C15 113.7(6) . . ?
C16 N3 H3A 107.2 . . ?
C17 N3 C15 110.0(7) . . ?
C17 N3 C16 111.3(7) . . ?
C17 N3 H3A 107.2 . . ?
C02X N4 C25 110.8(19) . . ?
C02X N4 C73 118(2) . . ?
C73 N4 C25 109.9(18) . . ?
C27 N5 C32 125.1(8) . . ?
C27 N5 C36 121.5(7) . . ?
C36 N5 C32 112.2(7) . . ?
C33 N6 H6 107.8 . . ?
C34 N6 C33 114.0(8) . . ?
C34 N6 H6 107.8 . . ?
C35 N6 C33 109.6(6) . . ?
C35 N6 C34 109.5(8) . . ?
C35 N6 H6 107.8 . . ?
C40 N7 C48 106.2(6) . . ?
C40 N7 C49 109.7(7) . . ?
C49 N7 C48 112.8(8) . . ?
C46 N8 C50 120.5(7) . . ?
C46 N8 C54 116.5(7) . . ?
C50 N8 C54 109.9(7) . . ?
C51 N9 C52 111.4(8) . . ?
C51 N9 C53 110.3(9) . . ?
C51 N9 H9 107.9 . . ?
C52 N9 H9 107.9 . . ?
C53 N9 C52 111.2(9) . . ?
C53 N9 H9 107.9 . . ?
C59 N10 C66 107.4(6) . . ?
C59 N10 C72 109.0(6) . . ?
C66 N10 C72 111.5(7) . . ?
C64 N11 C67 120.0(8) . . ?
C64 N11 C71 119.7(8) . . ?
C71 N11 C67 111.8(8) . . ?
C68 N12 C69 112.3(13) . . ?
C68 N12 C70 107.1(11) . . ?
C68 N12 H12 108.4 . . ?
C69 N12 C70 112.2(13) . . ?
C69 N12 H12 108.4 . . ?
C70 N12 H12 108.4 . . ?
C13 O1 Er1 128.4(5) . . ?
C1 O2 Er1 136.8(5) . . ?
C7 O4 C6 111.7(7) . . ?
C19 O5 Er1 134.9(5) . . ?
C21 O6 Er1 143.3(5) . . ?
C26 O8 C25 115.1(8) . . ?
C43 O9 Er1 132.2(5) . . ?
C37 O10 Er1 136.0(5) . . ?
C47 O12 C48 112.1(6) . . ?
C55 O13 Er1 128.0(5) . . ?
C57 O14 Er1 137.1(5) . . ?
C65 O16 C66 112.3(6) . . ?
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 1.504(10) . ?
C1 O2 1.278(8) . ?
C1 O3 1.232(9) . ?
C2 C3 1.411(9) . ?
C2 C13 1.407(10) . ?
C02X C02{ 1.36(3) . ?
C02X C31 1.44(3) . ?
C02X N4 1.39(3) . ?
C02{ H02{ 0.9300 . ?
C02{ C20 1.48(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.316(10) . ?
C4 C12 1.374(11) . ?
C4 N1 1.433(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.436(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N1 1.482(12) . ?
C6 O4 1.508(12) . ?
C7 C8 1.367(12) . ?
C7 C12 1.418(11) . ?
C7 O4 1.404(9) . ?
C8 C9 1.424(10) . ?
C8 N2 1.406(10) . ?
C9 C10 1.358(11) . ?
C9 F1 1.347(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(11) . ?
C11 C12 1.398(10) . ?
C11 C13 1.468(10) . ?
C13 O1 1.281(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.482(11) . ?
C14 N2 1.469(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 N3 1.485(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 N3 1.474(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(11) . ?
C17 N3 1.447(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N2 1.476(10) . ?
C19 C20 1.429(11) . ?
C19 C30 1.463(10) . ?
C19 O5 1.233(8) . ?
C20 C21 1.471(10) . ?
C20 C22 1.452(18) . ?
C21 O6 1.261(9) . ?
C21 O7 1.264(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.326(19) . ?
C23 C31 1.449(16) . ?
C23 N4A 1.405(18) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 N4A 1.47(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C25 N4A 1.559(18) . ?
C25 N4 1.57(3) . ?
C25 O8 1.416(12) . ?
C26 C27 1.366(12) . ?
C26 C31 1.451(12) . ?
C26 O8 1.337(11) . ?
C27 C28 1.383(11) . ?
C27 N5 1.393(9) . ?
C28 C29 1.367(9) . ?
C28 F2 1.334(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(10) . ?
C30 C31 1.379(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.490(13) . ?
C32 N5 1.434(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 N6 1.519(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 N6 1.504(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.493(12) . ?
C35 N6 1.477(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N5 1.409(11) . ?
C37 C38 1.521(10) . ?
C37 O10 1.274(8) . ?
C37 O11 1.226(9) . ?
C38 C39 1.384(9) . ?
C38 C43 1.424(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.319(9) . ?
C40 C41 1.376(10) . ?
C40 N7 1.424(8) . ?
C41 C42 1.394(9) . ?
C41 C47 1.412(10) . ?
C42 C43 1.456(10) . ?
C42 C44 1.422(11) . ?
C43 O9 1.267(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.320(10) . ?
C45 C46 1.426(10) . ?
C45 F3 1.340(9) . ?
C46 C47 1.386(11) . ?
C46 N8 1.408(10) . ?
C47 O12 1.360(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 N7 1.447(10) . ?
C48 O12 1.462(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C49 N7 1.435(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.480(13) . ?
C50 N8 1.456(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 N9 1.394(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 N9 1.515(12) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.451(13) . ?
C53 N9 1.420(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 N8 1.477(10) . ?
C55 C56 1.425(11) . ?
C55 C61 1.471(9) . ?
C55 O13 1.274(8) . ?
C56 C57 1.471(9) . ?
C56 C58 1.360(10) . ?
C57 O14 1.247(8) . ?
C57 O15 1.276(9) . ?
C58 H58 0.9300 . ?
C58 C59 1.351(9) . ?
C59 C60 1.365(10) . ?
C59 N10 1.423(8) . ?
C60 C61 1.419(10) . ?
C60 C65 1.422(10) . ?
C61 C62 1.390(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.361(10) . ?
C63 C64 1.420(11) . ?
C63 F4 1.348(10) . ?
C64 C65 1.382(12) . ?
C64 N11 1.375(10) . ?
C65 O16 1.377(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 N10 1.452(10) . ?
C66 O16 1.406(11) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.609(18) . ?
C67 N11 1.501(15) . ?
C68 H68 0.9300 . ?
C68 N12 1.366(16) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 N12 1.424(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.548(15) . ?
C70 N12 1.455(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 N11 1.466(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 N10 1.468(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 N4 1.481(17) . ?
Er1 O1 2.353(5) . ?
Er1 O2 2.295(5) . ?
Er1 O5 2.357(5) . ?
Er1 O6 2.298(5) . ?
Er1 O9 2.363(5) . ?
Er1 O10 2.312(5) . ?
Er1 O13 2.403(4) . ?
Er1 O14 2.330(5) . ?
N3 H3A 0.9800 . ?
N6 H6 0.9800 . ?
N9 H9 0.9800 . ?
N12 H12 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 -179.8(7) . . . . ?
C1 C2 C13 C11 -175.0(7) . . . . ?
C1 C2 C13 O1 4.7(13) . . . . ?
C2 C1 O2 Er1 -17.6(11) . . . . ?
C2 C3 C4 C12 -7.3(13) . . . . ?
C2 C3 C4 N1 177.5(8) . . . . ?
C2 C13 O1 Er1 27.7(11) . . . . ?
C02X C02{ C20 C19 -21(3) . . . . ?
C02X C02{ C20 C21 -176.0(18) . . . . ?
C02{ C02X C31 C26 -173(2) . . . . ?
C02{ C02X C31 C30 30(3) . . . . ?
C02{ C02X N4 C25 139(2) . . . . ?
C02{ C02X N4 C73 11(4) . . . . ?
C02{ C20 C21 O6 148.9(12) . . . . ?
C02{ C20 C21 O7 -33.0(15) . . . . ?
C3 C2 C13 C11 6.3(11) . . . . ?
C3 C2 C13 O1 -174.0(7) . . . . ?
C3 C4 C12 C7 -172.0(8) . . . . ?
C3 C4 C12 C11 9.8(13) . . . . ?
C3 C4 N1 C5 -98.5(11) . . . . ?
C3 C4 N1 C6 137.6(9) . . . . ?
C7 C8 C9 C10 1.9(15) . . . . ?
C7 C8 C9 F1 -170.0(9) . . . . ?
C7 C8 N2 C14 68.5(12) . . . . ?
C7 C8 N2 C18 -154.3(9) . . . . ?
C8 C7 C12 C4 -176.3(9) . . . . ?
C8 C7 C12 C11 2.0(15) . . . . ?
C8 C7 O4 C6 -154.6(9) . . . . ?
C8 C9 C10 C11 1.1(15) . . . . ?
C9 C8 N2 C14 -113.1(10) . . . . ?
C9 C8 N2 C18 24.0(14) . . . . ?
C9 C10 C11 C12 -2.5(13) . . . . ?
C9 C10 C11 C13 -179.0(8) . . . . ?
C10 C11 C12 C4 179.4(8) . . . . ?
C10 C11 C12 C7 1.1(13) . . . . ?
C10 C11 C13 C2 172.6(8) . . . . ?
C10 C11 C13 O1 -7.1(12) . . . . ?
C11 C13 O1 Er1 -152.6(5) . . . . ?
C12 C4 N1 C5 86.3(12) . . . . ?
C12 C4 N1 C6 -37.5(12) . . . . ?
C12 C7 C8 C9 -3.4(15) . . . . ?
C12 C7 C8 N2 175.1(8) . . . . ?
C12 C7 O4 C6 25.7(13) . . . . ?
C12 C11 C13 C2 -3.9(11) . . . . ?
C12 C11 C13 O1 176.4(7) . . . . ?
C13 C2 C3 C4 -0.9(12) . . . . ?
C13 C11 C12 C4 -4.0(12) . . . . ?
C13 C11 C12 C7 177.7(8) . . . . ?
C14 C15 N3 C16 -178.7(8) . . . . ?
C14 C15 N3 C17 55.7(10) . . . . ?
C15 C14 N2 C8 -159.8(8) . . . . ?
C15 C14 N2 C18 59.6(10) . . . . ?
C17 C18 N2 C8 161.7(8) . . . . ?
C17 C18 N2 C14 -58.4(10) . . . . ?
C18 C17 N3 C15 -56.4(10) . . . . ?
C18 C17 N3 C16 176.7(8) . . . . ?
C19 C20 C21 O6 -4.7(14) . . . . ?
C19 C20 C21 O7 173.4(9) . . . . ?
C19 C20 C22 C23 17(3) . . . . ?
C19 C30 C31 C02X -26(2) . . . . ?
C19 C30 C31 C23 27.2(19) . . . . ?
C19 C30 C31 C26 178.0(11) . . . . ?
C20 C19 C30 C29 -176.2(8) . . . . ?
C20 C19 C30 C31 -0.2(14) . . . . ?
C20 C19 O5 Er1 27.1(12) . . . . ?
C20 C21 O6 Er1 -2.7(13) . . . . ?
C20 C22 C23 C31 9(3) . . . . ?
C20 C22 C23 N4A -178.4(18) . . . . ?
C21 C20 C22 C23 -179.6(17) . . . . ?
C22 C20 C21 O6 -166.5(13) . . . . ?
C22 C20 C21 O7 11.5(17) . . . . ?
C22 C23 C31 C26 176.2(17) . . . . ?
C22 C23 C31 C30 -32(2) . . . . ?
C22 C23 N4A C24 87(2) . . . . ?
C22 C23 N4A C25 -138.3(18) . . . . ?
C26 C27 C28 C29 4.7(14) . . . . ?
C26 C27 C28 F2 179.3(9) . . . . ?
C26 C27 N5 C32 -36.2(15) . . . . ?
C26 C27 N5 C36 130.1(12) . . . . ?
C27 C26 C31 C02X -148.3(17) . . . . ?
C27 C26 C31 C23 158.3(14) . . . . ?
C27 C26 C31 C30 7(2) . . . . ?
C27 C26 O8 C25 176.6(13) . . . . ?
C27 C28 C29 C30 -4.0(13) . . . . ?
C28 C27 N5 C32 145.3(10) . . . . ?
C28 C27 N5 C36 -48.4(13) . . . . ?
C28 C29 C30 C19 -179.5(8) . . . . ?
C28 C29 C30 C31 4.4(14) . . . . ?
C29 C30 C31 C02X 150.3(15) . . . . ?
C29 C30 C31 C23 -156.6(12) . . . . ?
C29 C30 C31 C26 -5.8(18) . . . . ?
C30 C19 C20 C02{ 24.5(17) . . . . ?
C30 C19 C20 C21 176.4(8) . . . . ?
C30 C19 C20 C22 -21.1(16) . . . . ?
C30 C19 O5 Er1 -156.8(5) . . . . ?
C31 C02X C02{ C20 -7(3) . . . . ?
C31 C02X N4 C25 -21(3) . . . . ?
C31 C02X N4 C73 -149(3) . . . . ?
C31 C23 N4A C24 -101(2) . . . . ?
C31 C23 N4A C25 33(2) . . . . ?
C31 C26 C27 C28 -6.0(18) . . . . ?
C31 C26 C27 N5 175.4(11) . . . . ?
C31 C26 O8 C25 0(2) . . . . ?
C32 C33 N6 C34 -176.8(8) . . . . ?
C32 C33 N6 C35 -53.7(10) . . . . ?
C33 C32 N5 C27 110.8(10) . . . . ?
C33 C32 N5 C36 -56.6(11) . . . . ?
C35 C36 N5 C27 -110.8(9) . . . . ?
C35 C36 N5 C32 57.1(11) . . . . ?
C36 C35 N6 C33 53.6(10) . . . . ?
C36 C35 N6 C34 179.3(8) . . . . ?
C37 C38 C39 C40 177.6(7) . . . . ?
C37 C38 C43 C42 -175.7(6) . . . . ?
C37 C38 C43 O9 1.8(12) . . . . ?
C38 C37 O10 Er1 -33.2(11) . . . . ?
C38 C39 C40 C41 -0.4(12) . . . . ?
C38 C39 C40 N7 174.9(7) . . . . ?
C38 C43 O9 Er1 18.0(11) . . . . ?
C39 C38 C43 C42 5.6(10) . . . . ?
C39 C38 C43 O9 -176.8(7) . . . . ?
C39 C40 C41 C42 2.2(11) . . . . ?
C39 C40 C41 C47 -174.5(7) . . . . ?
C39 C40 N7 C48 143.8(8) . . . . ?
C39 C40 N7 C49 -94.0(9) . . . . ?
C40 C41 C42 C43 0.1(11) . . . . ?
C40 C41 C42 C44 179.1(7) . . . . ?
C40 C41 C47 C46 -178.3(8) . . . . ?
C40 C41 C47 O12 0.8(12) . . . . ?
C41 C40 N7 C48 -40.7(10) . . . . ?
C41 C40 N7 C49 81.5(9) . . . . ?
C41 C42 C43 C38 -4.0(10) . . . . ?
C41 C42 C43 O9 178.3(6) . . . . ?
C41 C42 C44 C45 1.1(11) . . . . ?
C41 C47 O12 C48 21.1(11) . . . . ?
C42 C41 C47 C46 5.0(12) . . . . ?
C42 C41 C47 O12 -175.9(7) . . . . ?
C42 C43 O9 Er1 -164.5(4) . . . . ?
C42 C44 C45 C46 1.3(13) . . . . ?
C42 C44 C45 F3 -177.2(7) . . . . ?
C43 C38 C39 C40 -3.7(12) . . . . ?
C43 C42 C44 C45 -179.9(7) . . . . ?
C44 C42 C43 C38 177.1(7) . . . . ?
C44 C42 C43 O9 -0.7(10) . . . . ?
C44 C45 C46 C47 -0.6(13) . . . . ?
C44 C45 C46 N8 178.0(8) . . . . ?
C45 C46 C47 C41 -2.5(12) . . . . ?
C45 C46 C47 O12 178.4(7) . . . . ?
C45 C46 N8 C50 -23.9(13) . . . . ?
C45 C46 N8 C54 113.4(10) . . . . ?
C46 C47 O12 C48 -159.8(8) . . . . ?
C47 C41 C42 C43 176.8(7) . . . . ?
C47 C41 C42 C44 -4.3(11) . . . . ?
C47 C46 N8 C50 154.7(9) . . . . ?
C47 C46 N8 C54 -68.0(11) . . . . ?
C50 C51 N9 C52 178.0(10) . . . . ?
C50 C51 N9 C53 54.0(13) . . . . ?
C51 C50 N8 C46 -164.3(8) . . . . ?
C51 C50 N8 C54 55.9(11) . . . . ?
C53 C54 N8 C46 161.2(9) . . . . ?
C53 C54 N8 C50 -57.2(11) . . . . ?
C54 C53 N9 C51 -55.0(13) . . . . ?
C54 C53 N9 C52 -179.0(9) . . . . ?
C55 C56 C57 O14 -12.3(13) . . . . ?
C55 C56 C57 O15 167.9(8) . . . . ?
C55 C56 C58 C59 0.7(12) . . . . ?
C55 C61 C62 C63 175.2(7) . . . . ?
C56 C55 C61 C60 -4.2(10) . . . . ?
C56 C55 C61 C62 -180.0(7) . . . . ?
C56 C55 O13 Er1 34.5(11) . . . . ?
C56 C57 O14 Er1 -15.6(13) . . . . ?
C56 C58 C59 C60 -0.5(11) . . . . ?
C56 C58 C59 N10 171.3(7) . . . . ?
C57 C56 C58 C59 -177.5(7) . . . . ?
C58 C56 C57 O14 165.9(8) . . . . ?
C58 C56 C57 O15 -13.9(12) . . . . ?
C58 C59 C60 C61 -2.1(11) . . . . ?
C58 C59 C60 C65 178.0(7) . . . . ?
C58 C59 N10 C66 155.4(7) . . . . ?
C58 C59 N10 C72 -83.6(9) . . . . ?
C59 C60 C61 C55 4.5(10) . . . . ?
C59 C60 C61 C62 -179.6(7) . . . . ?
C59 C60 C65 C64 -179.2(8) . . . . ?
C59 C60 C65 O16 -1.8(11) . . . . ?
C60 C59 N10 C66 -32.6(9) . . . . ?
C60 C59 N10 C72 88.3(9) . . . . ?
C60 C61 C62 C63 -0.5(12) . . . . ?
C60 C65 O16 C66 26.3(10) . . . . ?
C61 C55 C56 C57 179.9(7) . . . . ?
C61 C55 C56 C58 1.7(11) . . . . ?
C61 C55 O13 Er1 -144.4(5) . . . . ?
C61 C60 C65 C64 1.0(11) . . . . ?
C61 C60 C65 O16 178.4(6) . . . . ?
C61 C62 C63 C64 -0.4(14) . . . . ?
C61 C62 C63 F4 176.9(8) . . . . ?
C62 C63 C64 C65 1.5(13) . . . . ?
C62 C63 C64 N11 -174.6(8) . . . . ?
C63 C64 C65 C60 -1.8(12) . . . . ?
C63 C64 C65 O16 -179.2(7) . . . . ?
C63 C64 N11 C67 18.8(15) . . . . ?
C63 C64 N11 C71 -126.6(10) . . . . ?
C64 C65 O16 C66 -156.2(8) . . . . ?
C65 C60 C61 C55 -175.7(6) . . . . ?
C65 C60 C61 C62 0.3(10) . . . . ?
C65 C64 N11 C67 -157.2(10) . . . . ?
C65 C64 N11 C71 57.4(13) . . . . ?
C67 C68 N12 C69 172.7(12) . . . . ?
C67 C68 N12 C70 -63.7(17) . . . . ?
C68 C67 N11 C64 147.2(9) . . . . ?
C68 C67 N11 C71 -64.8(13) . . . . ?
C70 C71 N11 C64 -154.4(10) . . . . ?
C70 C71 N11 C67 57.5(13) . . . . ?
C71 C70 N12 C68 61.1(16) . . . . ?
C71 C70 N12 C69 -175.2(10) . . . . ?
F1 C9 C10 C11 173.0(8) . . . . ?
F2 C28 C29 C30 -178.6(8) . . . . ?
F3 C45 C46 C47 177.9(7) . . . . ?
F3 C45 C46 N8 -3.4(12) . . . . ?
F4 C63 C64 C65 -175.7(8) . . . . ?
F4 C63 C64 N11 8.1(13) . . . . ?
N1 C4 C12 C7 3.1(13) . . . . ?
N1 C4 C12 C11 -175.2(8) . . . . ?
N1 C6 O4 C7 -60.1(11) . . . . ?
N2 C8 C9 C10 -176.5(9) . . . . ?
N2 C8 C9 F1 11.6(15) . . . . ?
N2 C14 C15 N3 -57.4(11) . . . . ?
N4A C23 C31 C26 4(2) . . . . ?
N4A C23 C31 C30 156.1(15) . . . . ?
N4A C25 O8 C26 45(2) . . . . ?
N3 C17 C18 N2 58.0(11) . . . . ?
N4 C02X C02{ C20 -166(2) . . . . ?
N4 C02X C31 C26 -14(3) . . . . ?
N4 C02X C31 C30 -170.7(19) . . . . ?
N4 C25 O8 C26 -38(2) . . . . ?
N5 C27 C28 C29 -176.7(8) . . . . ?
N5 C27 C28 F2 -2.1(13) . . . . ?
N5 C32 C33 N6 54.8(10) . . . . ?
N6 C35 C36 N5 -56.2(10) . . . . ?
N7 C40 C41 C42 -173.0(7) . . . . ?
N7 C40 C41 C47 10.2(11) . . . . ?
N7 C48 O12 C47 -54.5(10) . . . . ?
N8 C46 C47 C41 178.8(7) . . . . ?
N8 C46 C47 O12 -0.3(12) . . . . ?
N8 C50 C51 N9 -55.9(13) . . . . ?
N9 C53 C54 N8 56.9(13) . . . . ?
N10 C59 C60 C61 -174.0(6) . . . . ?
N10 C59 C60 C65 6.2(10) . . . . ?
N10 C66 O16 C65 -57.0(10) . . . . ?
N11 C64 C65 C60 174.5(7) . . . . ?
N11 C64 C65 O16 -2.8(12) . . . . ?
N11 C67 C68 N12 67.5(16) . . . . ?
N12 C70 C71 N11 -55.0(14) . . . . ?
O2 C1 C2 C3 167.4(7) . . . . ?
O2 C1 C2 C13 -11.3(12) . . . . ?
O3 C1 C2 C3 -13.1(11) . . . . ?
O3 C1 C2 C13 168.2(8) . . . . ?
O3 C1 O2 Er1 162.9(6) . . . . ?
O4 C6 N1 C4 64.1(10) . . . . ?
O4 C6 N1 C5 -57.7(11) . . . . ?
O4 C7 C8 C9 176.9(9) . . . . ?
O4 C7 C8 N2 -4.6(15) . . . . ?
O4 C7 C12 C4 3.5(14) . . . . ?
O4 C7 C12 C11 -178.3(8) . . . . ?
O5 C19 C20 C02{ -159.3(13) . . . . ?
O5 C19 C20 C21 -7.4(15) . . . . ?
O5 C19 C20 C22 155.1(12) . . . . ?
O5 C19 C30 C29 7.4(12) . . . . ?
O5 C19 C30 C31 -176.7(10) . . . . ?
O7 C21 O6 Er1 179.4(5) . . . . ?
O8 C25 N4A C23 -59.4(17) . . . . ?
O8 C25 N4A C24 64(2) . . . . ?
O8 C25 N4 C02X 49(2) . . . . ?
O8 C25 N4 C73 -178(2) . . . . ?
O8 C26 C27 C28 177.6(12) . . . . ?
O8 C26 C27 N5 -1.0(19) . . . . ?
O8 C26 C31 C02X 28(2) . . . . ?
O8 C26 C31 C23 -25(2) . . . . ?
O8 C26 C31 C30 -176.7(14) . . . . ?
O10 C37 C38 C39 -177.2(7) . . . . ?
O10 C37 C38 C43 4.1(11) . . . . ?
O11 C37 C38 C39 0.2(11) . . . . ?
O11 C37 C38 C43 -178.5(8) . . . . ?
O11 C37 O10 Er1 149.5(7) . . . . ?
O12 C48 N7 C40 62.6(9) . . . . ?
O12 C48 N7 C49 -57.5(9) . . . . ?
O13 C55 C56 C57 0.9(12) . . . . ?
O13 C55 C56 C58 -177.2(7) . . . . ?
O13 C55 C61 C60 174.8(6) . . . . ?
O13 C55 C61 C62 -0.9(11) . . . . ?
O15 C57 O14 Er1 164.2(6) . . . . ?
O16 C66 N10 C59 58.8(9) . . . . ?
O16 C66 N10 C72 -60.5(10) . . . . ?
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 0.000 0.000 0.120 1091.9 104.3 ?
2 0.438 0.644 0.304 8.1 0.0 ?
3 0.563 0.356 0.696 8.1 0.0 ?
