#------------------------------------------------------------------------------
#$Date: 2024-03-04 08:44:52 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715376.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_7715376
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         'C68 H77 Dy F4 N16 O16'
_chemical_formula_sum            'C68 H77 Dy F4 N16 O34'
_chemical_formula_weight         1900.95
_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     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                96.103(4)
_cell_angle_beta                 107.072(4)
_cell_angle_gamma                114.016(4)
_cell_formula_units_Z            2
_cell_length_a                   15.0203(7)
_cell_length_b                   18.0734(8)
_cell_length_c                   21.3637(8)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5244
_cell_measurement_theta_min      2.9640
_cell_volume                     4891.8(5)
_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      120.00(10)
_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  -85.00  -57.80   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -77.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   24.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   19.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   12.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -77.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -52.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2889 -178.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   44.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
  7 omega   24.00   52.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -77.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   35.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   91.20   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega   31.00   75.00   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega  -49.00   25.40   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega  -49.00   43.80   0.8000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000    0.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0458226000
_diffrn_orient_matrix_UB_12      -0.0043084000
_diffrn_orient_matrix_UB_13      0.0152190000
_diffrn_orient_matrix_UB_21      -0.0247946000
_diffrn_orient_matrix_UB_22      -0.0412074000
_diffrn_orient_matrix_UB_23      -0.0213007000
_diffrn_orient_matrix_UB_31      0.0196072000
_diffrn_orient_matrix_UB_32      0.0161757000
_diffrn_orient_matrix_UB_33      -0.0246451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.1072
_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       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51180
_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         26.371
_diffrn_reflns_theta_min         2.970
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57775
_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    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         19964
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0770
_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)+(0.1061P)²+2.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11507
_reflns_number_total             19964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03343k2.cif
_cod_data_source_block           1122-czf-xyj-dy-1
_cod_original_cell_volume        4891.8(4)
_cod_database_code               7715376
_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   0.912
_shelx_estimated_absorpt_t_min   0.755
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N5 \\sim C19: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
3.a Ternary CH refined with riding coordinates:
 N1(H1), N5(H5), N9(H9), N10(H10), N13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C25(H25A,H25B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,H48B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C66(H66A,H66B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10A), C15(H15), C27(H27), C32(H32), C42(H42), C47(H47), C59(H59), C64(H64)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C),
 C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C65(H65A,H65B,
 H65C)
;
_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
Dy1 Dy 0.95764(2) 0.54283(2) 0.74337(2) 0.05925(15) Uani 1 1 d . . . . .
F1 F 1.1259(3) 0.9413(3) 0.9602(2) 0.1034(18) Uani 1 1 d . . . . .
F2 F 1.2665(4) 0.4980(4) 1.0332(2) 0.1063(17) Uani 1 1 d . . . . .
F3 F 0.4434(3) 0.4258(3) 0.51388(19) 0.0788(13) Uani 1 1 d . . . . .
F4 F 0.9461(3) 0.2566(3) 0.4969(2) 0.0758(12) Uani 1 1 d . . . . .
O1 O 1.4533(4) 0.9396(4) 1.0534(3) 0.0917(18) Uani 1 1 d . . . . .
O2 O 1.2765(4) 0.5667(3) 0.8339(3) 0.0777(16) Uani 1 1 d . . . . .
O3 O 1.1263(3) 0.5583(3) 0.7722(2) 0.0577(12) Uani 1 1 d . . . . .
O4 O 1.0774(3) 0.6817(3) 0.8168(2) 0.0630(13) Uani 1 1 d . . . . .
O5 O 1.1937(5) 0.6933(4) 1.1479(3) 0.0955(19) Uani 1 1 d . . . . .
O6 O 0.7930(4) 0.6287(4) 0.8582(3) 0.097(2) Uani 1 1 d . . . . .
O7 O 0.8539(3) 0.5795(3) 0.7894(2) 0.0656(13) Uani 1 1 d . . . . .
O8 O 0.9894(4) 0.5191(3) 0.8518(2) 0.0688(14) Uani 1 1 d . . . . .
O9 O 0.4777(3) 0.2032(3) 0.4040(2) 0.0637(13) Uani 1 1 d . . . . .
O10 O 0.8924(5) 0.2757(4) 0.6846(3) 0.106(2) Uani 1 1 d . . . . .
O11 O 0.9274(3) 0.4043(3) 0.7309(2) 0.0652(13) Uani 1 1 d . . . . .
O12 O 0.7825(3) 0.4542(3) 0.6678(2) 0.0565(11) Uani 1 1 d . . . . .
O13 O 0.7472(3) 0.3541(3) 0.3413(2) 0.0621(13) Uani 1 1 d . . . . .
O14 O 0.8867(3) 0.6924(3) 0.5962(2) 0.0591(12) Uani 1 1 d . . . . .
O15 O 0.9256(3) 0.6308(3) 0.6766(2) 0.0546(11) Uani 1 1 d . . . . .
O16 O 0.9813(3) 0.5091(3) 0.64046(19) 0.0476(10) Uani 1 1 d . . . . .
N1 N 1.4002(7) 1.1589(6) 1.1693(4) 0.120(3) Uani 1 1 d . . . . .
H1 H 1.332554 1.137473 1.177012 0.144 Uiso 1 1 calc R U . . .
N2 N 1.3311(5) 1.0178(4) 1.0614(3) 0.0761(19) Uani 1 1 d . . . . .
N3 N 1.4733(5) 0.8189(5) 1.0177(4) 0.090(2) Uani 1 1 d . . . . .
N4 N 1.3691(5) 0.7845(5) 0.9629(3) 0.080(2) Uani 1 1 d . . . . .
N5 N 1.4914(7) 0.6835(8) 1.2770(4) 0.145(4) Uani 1 1 d . U . . .
H5 H 1.490938 0.632744 1.291854 0.174 Uiso 1 1 calc R U . . .
N6 N 1.3142(5) 0.6091(5) 1.1526(3) 0.096(2) Uani 1 1 d . . . . .
N7 N 1.0582(6) 0.7260(5) 1.0882(3) 0.086(2) Uani 1 1 d . . . . .
N8 N 1.0374(5) 0.6688(4) 1.0272(3) 0.0725(18) Uani 1 1 d . . . . .
N9 N 0.1641(5) 0.2440(5) 0.3041(3) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.139196 0.263036 0.338207 0.107 Uiso 1 1 calc R U . . .
N10 N 0.3672(4) 0.2915(4) 0.3986(3) 0.0716(18) Uani 1 1 d . . . . .
H10 H 0.384225 0.271833 0.360220 0.086 Uiso 1 1 calc R U . . .
N11 N 0.6101(5) 0.1660(4) 0.4643(3) 0.0716(18) Uani 1 1 d . . . . .
N12 N 0.6547(4) 0.2419(4) 0.5168(3) 0.0592(15) Uani 1 1 d . . . . .
N13 N 0.7432(5) 0.0841(5) 0.2638(4) 0.095(2) Uani 1 1 d . . . . .
H13 H 0.812264 0.083014 0.277704 0.114 Uiso 1 1 calc R U . . .
N14 N 0.8016(5) 0.2253(4) 0.3662(3) 0.0662(17) Uani 1 1 d . . . . .
N15 N 0.7351(4) 0.4765(4) 0.3814(3) 0.0563(14) Uani 1 1 d . . . . .
N16 N 0.8041(4) 0.4875(3) 0.4482(2) 0.0501(13) Uani 1 1 d . . . . .
C1 C 1.4734(11) 1.2393(7) 1.2190(6) 0.168(6) Uani 1 1 d . . . . .
H1A H 1.542777 1.258506 1.215969 0.251 Uiso 1 1 calc R U . . .
H1B H 1.478347 1.232744 1.264633 0.251 Uiso 1 1 calc R U . . .
H1C H 1.448152 1.280680 1.209618 0.251 Uiso 1 1 calc R U . . .
C2 C 1.4382(11) 1.0978(7) 1.1774(5) 0.149(5) Uani 1 1 d . . . . .
H2A H 1.454414 1.093124 1.224711 0.179 Uiso 1 1 calc R U . . .
H2B H 1.503935 1.116652 1.168273 0.179 Uiso 1 1 calc R U . . .
C3 C 1.3579(8) 1.0125(7) 1.1295(4) 0.113(4) Uani 1 1 d . . . . .
H3A H 1.386913 0.972275 1.135076 0.135 Uiso 1 1 calc R U . . .
H3B H 1.294072 0.991589 1.140800 0.135 Uiso 1 1 calc R U . . .
C4 C 1.2969(6) 1.0793(6) 1.0505(4) 0.085(3) Uani 1 1 d . . . . .
H4A H 1.228900 1.062131 1.056332 0.103 Uiso 1 1 calc R U . . .
H4B H 1.286750 1.084865 1.003634 0.103 Uiso 1 1 calc R U . . .
C5 C 1.3781(7) 1.1626(6) 1.1006(5) 0.104(3) Uani 1 1 d . . . . .
H5A H 1.443833 1.181337 1.091606 0.125 Uiso 1 1 calc R U . . .
H5B H 1.352635 1.204789 1.093421 0.125 Uiso 1 1 calc R U . . .
C6 C 1.2890(5) 0.9412(5) 1.0119(4) 0.070(2) Uani 1 1 d . . . . .
C7 C 1.3488(6) 0.9010(5) 1.0082(4) 0.075(2) Uani 1 1 d . . . . .
C8 C 1.5143(6) 0.9066(6) 1.0286(4) 0.092(3) Uani 1 1 d . . . . .
H8A H 1.516133 0.921373 0.985466 0.110 Uiso 1 1 calc R U . . .
H8B H 1.587387 0.933819 1.061834 0.110 Uiso 1 1 calc R U . . .
C9 C 1.4558(8) 0.7860(7) 1.0731(4) 0.109(3) Uani 1 1 d . . . . .
H9A H 1.411042 0.804745 1.088143 0.163 Uiso 1 1 calc R U . . .
H9B H 1.523157 0.805914 1.110497 0.163 Uiso 1 1 calc R U . . .
H9C H 1.421112 0.724553 1.058635 0.163 Uiso 1 1 calc R U . . .
C10 C 1.3345(6) 0.7128(5) 0.9188(4) 0.082(2) Uani 1 1 d . . . . .
H10A H 1.378525 0.686514 0.922761 0.099 Uiso 1 1 calc R U . . .
C11 C 1.2380(5) 0.6749(5) 0.8678(3) 0.064(2) Uani 1 1 d . . . . .
C12 C 1.2134(6) 0.5934(5) 0.8223(3) 0.0619(19) Uani 1 1 d . . . . .
C13 C 1.1676(4) 0.7093(4) 0.8621(3) 0.0475(15) Uani 1 1 d . . . . .
C14 C 1.2064(5) 0.7881(5) 0.9127(3) 0.0591(18) Uani 1 1 d . . . . .
C15 C 1.1494(5) 0.8319(5) 0.9122(3) 0.065(2) Uani 1 1 d . . . . .
H15 H 1.081789 0.810522 0.877786 0.078 Uiso 1 1 calc R U . . .
C16 C 1.1872(5) 0.9051(5) 0.9598(4) 0.072(2) Uani 1 1 d . . . . .
C17 C 1.3088(6) 0.8250(5) 0.9622(4) 0.074(2) Uani 1 1 d . . . . .
C18 C 1.5771(11) 0.7595(13) 1.3272(9) 0.247(11) Uani 1 1 d . . . . .
H18A H 1.605510 0.802355 1.304106 0.371 Uiso 1 1 calc R U . . .
H18B H 1.632509 0.746873 1.352887 0.371 Uiso 1 1 calc R U . . .
H18C H 1.550711 0.780353 1.358202 0.371 Uiso 1 1 calc R U . . .
C19 C 1.4987(10) 0.6800(10) 1.2096(7) 0.162(5) Uani 1 1 d . U . . .
H19A H 1.506251 0.733401 1.198287 0.195 Uiso 1 1 calc R U . . .
H19B H 1.563117 0.675631 1.212002 0.195 Uiso 1 1 calc R U . . .
C20 C 1.4114(8) 0.6123(8) 1.1559(5) 0.122(4) Uani 1 1 d . . . . .
H20A H 1.419982 0.618705 1.112258 0.147 Uiso 1 1 calc R U . . .
H20B H 1.410728 0.558765 1.162573 0.147 Uiso 1 1 calc R U . . .
C21 C 1.3027(7) 0.6139(6) 1.2166(4) 0.092(3) Uani 1 1 d . . . . .
H21A H 1.295835 0.561712 1.230208 0.110 Uiso 1 1 calc R U . . .
H21B H 1.237353 0.617845 1.212048 0.110 Uiso 1 1 calc R U . . .
C22 C 1.3909(9) 0.6855(9) 1.2695(5) 0.145(5) Uani 1 1 d . . . . .
H22A H 1.380244 0.684938 1.313022 0.174 Uiso 1 1 calc R U . . .
H22B H 1.394374 0.737994 1.258004 0.174 Uiso 1 1 calc R U . . .
C23 C 1.2383(6) 0.5990(6) 1.0936(4) 0.071(2) Uani 1 1 d . . . . .
C24 C 1.1760(6) 0.6386(5) 1.0905(3) 0.073(2) Uani 1 1 d . . . . .
C25 C 1.0925(9) 0.6938(8) 1.1453(5) 0.122(4) Uani 1 1 d . . . . .
H25A H 1.038484 0.636335 1.139508 0.147 Uiso 1 1 calc R U . . .
H25B H 1.103729 0.730016 1.188017 0.147 Uiso 1 1 calc R U . . .
C26 C 1.1280(10) 0.8104(7) 1.0912(5) 0.118(4) Uani 1 1 d . . . . .
H26A H 1.198776 0.816350 1.100564 0.176 Uiso 1 1 calc R U . . .
H26B H 1.129404 0.849636 1.127316 0.176 Uiso 1 1 calc R U . . .
H26C H 1.103249 0.822798 1.047680 0.176 Uiso 1 1 calc R U . . .
C27 C 0.9637(6) 0.6597(5) 0.9716(4) 0.074(2) Uani 1 1 d . . . . .
H27 H 0.923652 0.688596 0.973548 0.088 Uiso 1 1 calc R U . . .
C28 C 0.9417(5) 0.6093(5) 0.9094(3) 0.065(2) Uani 1 1 d . . . . .
C29 C 0.8584(5) 0.6072(5) 0.8484(4) 0.066(2) Uani 1 1 d . . . . .
C30 C 0.9993(5) 0.5661(5) 0.9057(3) 0.064(2) Uani 1 1 d . . . . .
C31 C 1.0802(5) 0.5742(5) 0.9689(3) 0.066(2) Uani 1 1 d . . . . .
C32 C 1.1419(6) 0.5340(5) 0.9713(4) 0.0656(19) Uani 1 1 d . . . . .
H32 H 1.132503 0.498975 0.931023 0.079 Uiso 1 1 calc R U . . .
C33 C 1.2156(6) 0.5444(5) 1.0310(4) 0.070(2) Uani 1 1 d . . . . .
C34 C 1.0964(6) 0.6268(5) 1.0293(3) 0.071(2) Uani 1 1 d . . . . .
C35 C 0.6703(8) 0.0152(7) 0.2030(5) 0.153(6) Uani 1 1 d . . . . .
H35A H 0.602839 0.016515 0.187283 0.230 Uiso 1 1 calc R U . . .
H35B H 0.659748 -0.038404 0.213711 0.230 Uiso 1 1 calc R U . . .
H35C H 0.699428 0.021498 0.167288 0.230 Uiso 1 1 calc R U . . .
C36 C 0.7593(7) 0.1637(6) 0.2489(4) 0.097(3) Uani 1 1 d . . . . .
H36A H 0.691106 0.164979 0.233049 0.116 Uiso 1 1 calc R U . . .
H36B H 0.786551 0.169541 0.211774 0.116 Uiso 1 1 calc R U . . .
C37 C 0.8351(5) 0.2364(5) 0.3098(4) 0.077(2) Uani 1 1 d . . . . .
H37A H 0.906014 0.240414 0.321885 0.093 Uiso 1 1 calc R U . . .
H37B H 0.838672 0.289279 0.298966 0.093 Uiso 1 1 calc R U . . .
C38 C 0.7859(7) 0.1473(5) 0.3822(4) 0.086(3) Uani 1 1 d . . . . .
H38A H 0.758844 0.141893 0.419367 0.103 Uiso 1 1 calc R U . . .
H38B H 0.853314 0.144837 0.397276 0.103 Uiso 1 1 calc R U . . .
C39 C 0.7086(7) 0.0772(6) 0.3202(5) 0.097(3) Uani 1 1 d . . . . .
H39A H 0.698512 0.022963 0.330729 0.117 Uiso 1 1 calc R U . . .
H39B H 0.640029 0.077885 0.307378 0.117 Uiso 1 1 calc R U . . .
C40 C 0.8406(5) 0.2977(5) 0.4181(3) 0.0573(18) Uani 1 1 d . . . . .
C41 C 0.9079(5) 0.3099(5) 0.4846(3) 0.0536(17) Uani 1 1 d . . . . .
C42 C 0.9408(5) 0.3786(4) 0.5371(3) 0.0500(16) Uani 1 1 d . . . . .
H42 H 0.988193 0.385595 0.580704 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9040(5) 0.4373(4) 0.5256(3) 0.0467(15) Uani 1 1 d . . . . .
C44 C 0.9273(4) 0.5075(4) 0.5814(3) 0.0502(17) Uani 1 1 d . . . . .
C45 C 0.8851(4) 0.5619(4) 0.5635(3) 0.0424(14) Uani 1 1 d . . . . .
C46 C 0.9017(4) 0.6337(4) 0.6159(3) 0.0464(15) Uani 1 1 d . . . . .
C47 C 0.8266(4) 0.5511(4) 0.4973(3) 0.0499(16) Uani 1 1 d . . . . .
H47 H 0.801456 0.590389 0.486368 0.060 Uiso 1 1 calc R U . . .
C48 C 0.7609(5) 0.4337(5) 0.3333(3) 0.0597(19) Uani 1 1 d . . . . .
H48A H 0.715863 0.427515 0.286665 0.072 Uiso 1 1 calc R U . . .
H48B H 0.834745 0.468597 0.338873 0.072 Uiso 1 1 calc R U . . .
C49 C 0.8109(5) 0.3600(4) 0.4063(3) 0.0524(17) Uani 1 1 d . . . . .
C50 C 0.8406(5) 0.4292(4) 0.4596(3) 0.0499(16) Uani 1 1 d . . . . .
C51 C 0.6247(5) 0.4303(5) 0.3756(3) 0.065(2) Uani 1 1 d . . . . .
H51A H 0.578040 0.431248 0.332958 0.097 Uiso 1 1 calc R U . . .
H51B H 0.615105 0.457092 0.413767 0.097 Uiso 1 1 calc R U . . .
H51C H 0.607946 0.372136 0.376397 0.097 Uiso 1 1 calc R U . . .
C52 C 0.0756(7) 0.2097(7) 0.2365(4) 0.126(4) Uani 1 1 d . . . . .
H52A H 0.044778 0.248176 0.230121 0.190 Uiso 1 1 calc R U . . .
H52B H 0.021861 0.154765 0.234758 0.190 Uiso 1 1 calc R U . . .
H52C H 0.102187 0.203809 0.200537 0.190 Uiso 1 1 calc R U . . .
C53 C 0.1923(6) 0.1791(6) 0.3252(5) 0.099(3) Uani 1 1 d . . . . .
H53A H 0.218401 0.159179 0.292904 0.119 Uiso 1 1 calc R U . . .
H53B H 0.129504 0.130708 0.325035 0.119 Uiso 1 1 calc R U . . .
C54 C 0.2767(5) 0.2150(5) 0.3959(4) 0.071(2) Uani 1 1 d . . . . .
H54A H 0.247589 0.228332 0.428997 0.085 Uiso 1 1 calc R U . . .
H54B H 0.299940 0.172793 0.408487 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3370(5) 0.3516(6) 0.3767(4) 0.076(2) Uani 1 1 d . . . . .
H55A H 0.399335 0.401618 0.378342 0.091 Uiso 1 1 calc R U . . .
H55B H 0.307292 0.369441 0.407555 0.091 Uiso 1 1 calc R U . . .
C56 C 0.2572(6) 0.3163(6) 0.3061(4) 0.087(3) Uani 1 1 d . . . . .
H56A H 0.237949 0.359555 0.291097 0.104 Uiso 1 1 calc R U . . .
H56B H 0.286868 0.299106 0.275005 0.104 Uiso 1 1 calc R U . . .
C57 C 0.4597(5) 0.3141(5) 0.4551(3) 0.0573(18) Uani 1 1 d . . . . .
C58 C 0.5003(5) 0.3844(5) 0.5114(3) 0.0638(19) Uani 1 1 d . . . . .
C59 C 0.5927(5) 0.4105(5) 0.5635(3) 0.0596(19) Uani 1 1 d . . . . .
H59 H 0.619924 0.460060 0.598289 0.072 Uiso 1 1 calc R U . . .
C60 C 0.6468(4) 0.3637(4) 0.5654(3) 0.0485(16) Uani 1 1 d . . . . .
C61 C 0.7448(4) 0.3852(4) 0.6241(3) 0.0437(14) Uani 1 1 d . . . . .
C62 C 0.7837(5) 0.3270(4) 0.6257(3) 0.0506(16) Uani 1 1 d . . . . .
C63 C 0.8747(6) 0.3338(6) 0.6841(3) 0.0611(19) Uani 1 1 d . . . . .
C64 C 0.7393(5) 0.2571(4) 0.5708(3) 0.0563(17) Uani 1 1 d . . . . .
H64 H 0.769395 0.219893 0.571665 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5386(8) 0.0972(5) 0.4829(5) 0.124(4) Uani 1 1 d . . . . .
H65A H 0.576988 0.091646 0.526432 0.186 Uiso 1 1 calc R U . . .
H65B H 0.509026 0.044946 0.447903 0.186 Uiso 1 1 calc R U . . .
H65C H 0.481814 0.108703 0.486699 0.186 Uiso 1 1 calc R U . . .
C66 C 0.5598(6) 0.1807(5) 0.4026(3) 0.0654(19) Uani 1 1 d . . . . .
H66A H 0.529042 0.129517 0.365484 0.078 Uiso 1 1 calc R U . . .
H66B H 0.613445 0.226385 0.392308 0.078 Uiso 1 1 calc R U . . .
C67 C 0.5132(5) 0.2705(4) 0.4573(3) 0.0553(17) Uani 1 1 d . . . . .
C68 C 0.6054(4) 0.2914(4) 0.5136(3) 0.0506(16) 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'
Dy Dy -0.1892 4.4098 '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
O3 Dy1 O4 71.93(15) . . ?
O3 Dy1 O7 140.89(15) . . ?
O3 Dy1 O8 78.78(16) . . ?
O3 Dy1 O11 78.52(16) . . ?
O3 Dy1 O12 142.13(15) . . ?
O3 Dy1 O15 113.40(15) . . ?
O3 Dy1 O16 72.70(14) . . ?
O7 Dy1 O4 76.29(15) . . ?
O7 Dy1 O8 72.41(16) . . ?
O7 Dy1 O12 74.86(15) . . ?
O7 Dy1 O15 79.90(16) . . ?
O7 Dy1 O16 143.95(15) . . ?
O8 Dy1 O4 77.25(17) . . ?
O8 Dy1 O12 112.40(16) . . ?
O8 Dy1 O16 141.29(17) . . ?
O11 Dy1 O4 141.34(16) . . ?
O11 Dy1 O7 116.15(17) . . ?
O11 Dy1 O8 72.96(17) . . ?
O11 Dy1 O12 71.34(16) . . ?
O11 Dy1 O15 139.43(14) . . ?
O11 Dy1 O16 76.11(15) . . ?
O12 Dy1 O4 144.60(16) . . ?
O12 Dy1 O16 78.14(13) . . ?
O15 Dy1 O4 76.66(16) . . ?
O15 Dy1 O8 145.60(17) . . ?
O15 Dy1 O12 78.46(15) . . ?
O15 Dy1 O16 71.59(14) . . ?
O16 Dy1 O4 116.50(14) . . ?
C7 O1 C8 110.5(6) . . ?
C12 O3 Dy1 139.7(4) . . ?
C13 O4 Dy1 130.5(5) . . ?
C24 O5 C25 109.9(6) . . ?
C29 O7 Dy1 137.1(4) . . ?
C30 O8 Dy1 126.9(5) . . ?
C67 O9 C66 112.0(5) . . ?
C63 O11 Dy1 138.8(5) . . ?
C61 O12 Dy1 129.9(4) . . ?
C49 O13 C48 111.0(5) . . ?
C46 O15 Dy1 139.7(4) . . ?
C44 O16 Dy1 127.0(4) . . ?
C1 N1 H1 107.9 . . ?
C2 N1 H1 107.9 . . ?
C2 N1 C1 111.6(9) . . ?
C5 N1 H1 107.9 . . ?
C5 N1 C1 114.5(10) . . ?
C5 N1 C2 106.8(9) . . ?
C3 N2 C4 113.0(7) . . ?
C3 N2 C6 115.4(8) . . ?
C4 N2 C6 122.5(6) . . ?
C8 N3 N4 104.6(7) . . ?
C8 N3 C9 116.4(8) . . ?
C9 N3 N4 106.3(7) . . ?
C10 N4 N3 118.5(7) . . ?
C10 N4 C17 122.2(6) . . ?
C17 N4 N3 119.2(6) . . ?
C18 N5 H5 110.2 . . ?
C18 N5 C19 111.6(12) . . ?
C18 N5 C22 108.4(12) . . ?
C19 N5 H5 110.2 . . ?
C19 N5 C22 106.0(9) . . ?
C22 N5 H5 110.2 . . ?
C20 N6 C21 113.0(7) . . ?
C23 N6 C20 123.1(7) . . ?
C23 N6 C21 123.9(8) . . ?
N8 N7 C25 107.9(7) . . ?
C26 N7 N8 110.6(7) . . ?
C26 N7 C25 116.1(8) . . ?
C27 N8 N7 118.3(7) . . ?
C27 N8 C34 122.4(7) . . ?
C34 N8 N7 119.3(6) . . ?
C52 N9 H9 107.4 . . ?
C53 N9 H9 107.4 . . ?
C53 N9 C52 111.5(7) . . ?
C56 N9 H9 107.4 . . ?
C56 N9 C52 113.1(8) . . ?
C56 N9 C53 109.8(7) . . ?
C54 N10 H10 102.0 . . ?
C55 N10 H10 102.0 . . ?
C55 N10 C54 111.7(6) . . ?
C55 N10 C57 122.0(7) . . ?
C57 N10 H10 102.0 . . ?
C57 N10 C54 113.5(6) . . ?
N12 N11 C65 108.8(6) . . ?
C66 N11 N12 107.0(6) . . ?
C66 N11 C65 113.3(7) . . ?
C64 N12 N11 117.3(6) . . ?
C64 N12 C68 122.4(6) . . ?
C68 N12 N11 119.9(6) . . ?
C35 N13 H13 108.0 . . ?
C36 N13 H13 108.0 . . ?
C36 N13 C35 110.1(9) . . ?
C39 N13 H13 108.0 . . ?
C39 N13 C35 113.0(8) . . ?
C39 N13 C36 109.4(7) . . ?
C38 N14 C37 113.8(6) . . ?
C40 N14 C37 116.7(6) . . ?
C40 N14 C38 120.1(6) . . ?
N16 N15 C48 107.8(5) . . ?
N16 N15 C51 109.6(5) . . ?
C48 N15 C51 113.2(5) . . ?
C47 N16 N15 118.5(6) . . ?
C47 N16 C50 122.6(5) . . ?
C50 N16 N15 118.8(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.3(10) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
N2 C3 C2 110.6(10) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
N2 C4 C5 109.5(7) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
N1 C5 C4 113.2(9) . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C16 122.8(7) . . ?
C7 C6 N2 121.1(6) . . ?
C7 C6 C16 115.9(7) . . ?
C6 C7 O1 117.8(7) . . ?
C6 C7 C17 122.3(7) . . ?
C17 C7 O1 119.9(7) . . ?
O1 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
N3 C8 O1 113.0(7) . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 118.6 . . ?
N4 C10 C11 122.7(8) . . ?
C11 C10 H10A 118.6 . . ?
C10 C11 C12 114.6(7) . . ?
C10 C11 C13 120.7(7) . . ?
C13 C11 C12 124.6(6) . . ?
O2 C12 O3 124.0(7) . . ?
O2 C12 C11 119.6(6) . . ?
O3 C12 C11 116.4(7) . . ?
O4 C13 C11 127.2(6) . . ?
O4 C13 C14 116.9(6) . . ?
C11 C13 C14 115.9(5) . . ?
C15 C14 C13 123.2(6) . . ?
C15 C14 C17 116.9(7) . . ?
C17 C14 C13 119.8(7) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
F1 C16 C6 118.8(7) . . ?
F1 C16 C15 119.6(6) . . ?
C15 C16 C6 121.5(7) . . ?
N4 C17 C7 120.5(7) . . ?
N4 C17 C14 118.6(7) . . ?
C7 C17 C14 121.0(8) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 108.5 . . ?
N5 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 N5 115.2(11) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N6 C20 C19 112.4(11) . . ?
N6 C20 H20A 109.1 . . ?
N6 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N6 C21 H21A 109.1 . . ?
N6 C21 H21B 109.1 . . ?
N6 C21 C22 112.6(8) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
N5 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
C21 C22 N5 111.1(11) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C24 122.4(8) . . ?
N6 C23 C33 122.1(8) . . ?
C24 C23 C33 115.6(7) . . ?
O5 C24 C23 119.4(7) . . ?
O5 C24 C34 118.6(8) . . ?
C23 C24 C34 122.0(7) . . ?
O5 C25 H25A 110.2 . . ?
O5 C25 H25B 110.2 . . ?
N7 C25 O5 107.7(8) . . ?
N7 C25 H25A 110.2 . . ?
N7 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N8 C27 H27 118.8 . . ?
N8 C27 C28 122.5(8) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 117.5(7) . . ?
C27 C28 C30 119.6(7) . . ?
C30 C28 C29 122.9(6) . . ?
O6 C29 O7 123.3(6) . . ?
O6 C29 C28 117.8(6) . . ?
O7 C29 C28 118.9(6) . . ?
O8 C30 C28 126.4(6) . . ?
O8 C30 C31 115.7(7) . . ?
C28 C30 C31 117.9(6) . . ?
C32 C31 C30 123.0(7) . . ?
C32 C31 C34 118.9(7) . . ?
C34 C31 C30 118.1(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
F2 C33 C23 117.5(7) . . ?
F2 C33 C32 118.9(7) . . ?
C32 C33 C23 123.5(8) . . ?
N8 C34 C24 120.8(7) . . ?
N8 C34 C31 119.5(7) . . ?
C31 C34 C24 119.7(8) . . ?
N13 C35 H35A 109.5 . . ?
N13 C35 H35B 109.5 . . ?
N13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N13 C36 H36A 109.2 . . ?
N13 C36 H36B 109.2 . . ?
N13 C36 C37 112.0(8) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
N14 C37 C36 110.0(6) . . ?
N14 C37 H37A 109.7 . . ?
N14 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N14 C38 H38A 109.9 . . ?
N14 C38 H38B 109.9 . . ?
N14 C38 C39 108.9(8) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
N13 C39 C38 111.8(7) . . ?
N13 C39 H39A 109.2 . . ?
N13 C39 H39B 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
N14 C40 C41 122.6(7) . . ?
C49 C40 N14 120.6(6) . . ?
C49 C40 C41 116.8(6) . . ?
F4 C41 C40 119.2(6) . . ?
F4 C41 C42 118.0(6) . . ?
C42 C41 C40 122.8(7) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 122.3(6) . . ?
C42 C43 C50 119.1(6) . . ?
C50 C43 C44 118.6(6) . . ?
O16 C44 C43 115.4(6) . . ?
O16 C44 C45 127.7(6) . . ?
C45 C44 C43 116.9(5) . . ?
C44 C45 C46 121.3(5) . . ?
C47 C45 C44 120.9(6) . . ?
C47 C45 C46 117.8(6) . . ?
O14 C46 C45 118.2(6) . . ?
O15 C46 O14 123.0(6) . . ?
O15 C46 C45 118.8(6) . . ?
N16 C47 C45 121.9(7) . . ?
N16 C47 H47 119.1 . . ?
C45 C47 H47 119.1 . . ?
O13 C48 N15 112.9(6) . . ?
O13 C48 H48A 109.0 . . ?
O13 C48 H48B 109.0 . . ?
N15 C48 H48A 109.0 . . ?
N15 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
O13 C49 C50 118.2(7) . . ?
C40 C49 O13 120.4(6) . . ?
C40 C49 C50 121.3(6) . . ?
N16 C50 C43 119.1(6) . . ?
N16 C50 C49 120.8(6) . . ?
C43 C50 C49 120.0(7) . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 H52A 109.5 . . ?
N9 C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N9 C53 H53A 109.7 . . ?
N9 C53 H53B 109.7 . . ?
N9 C53 C54 109.6(6) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
N10 C54 C53 110.5(7) . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
N10 C55 H55A 109.5 . . ?
N10 C55 H55B 109.5 . . ?
N10 C55 C56 110.7(7) . . ?
H55A C55 H55B 108.1 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
N9 C56 C55 109.5(7) . . ?
N9 C56 H56A 109.8 . . ?
N9 C56 H56B 109.8 . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
N10 C57 C58 122.0(7) . . ?
C67 C57 N10 120.7(6) . . ?
C67 C57 C58 117.3(6) . . ?
F3 C58 C57 119.1(6) . . ?
F3 C58 C59 118.1(6) . . ?
C59 C58 C57 122.8(7) . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(7) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 C68 119.4(6) . . ?
C68 C60 C61 118.8(6) . . ?
O12 C61 C60 116.2(6) . . ?
O12 C61 C62 127.0(5) . . ?
C62 C61 C60 116.8(6) . . ?
C61 C62 C63 124.2(6) . . ?
C61 C62 C64 120.6(6) . . ?
C64 C62 C63 115.2(7) . . ?
O10 C63 O11 125.1(7) . . ?
O10 C63 C62 118.7(7) . . ?
O11 C63 C62 116.2(7) . . ?
N12 C64 C62 120.9(7) . . ?
N12 C64 H64 119.5 . . ?
C62 C64 H64 119.5 . . ?
N11 C65 H65A 109.5 . . ?
N11 C65 H65B 109.5 . . ?
N11 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O9 C66 H66A 108.7 . . ?
O9 C66 H66B 108.7 . . ?
N11 C66 O9 114.1(6) . . ?
N11 C66 H66A 108.7 . . ?
N11 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
O9 C67 C68 119.1(7) . . ?
C57 C67 O9 119.1(6) . . ?
C57 C67 C68 121.7(6) . . ?
N12 C68 C60 120.0(6) . . ?
N12 C68 C67 120.5(6) . . ?
C60 C68 C67 119.4(7) . . ?
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
Dy1 O3 2.312(4) . ?
Dy1 O4 2.414(4) . ?
Dy1 O7 2.332(5) . ?
Dy1 O8 2.346(5) . ?
Dy1 O11 2.325(5) . ?
Dy1 O12 2.370(4) . ?
Dy1 O15 2.345(5) . ?
Dy1 O16 2.384(4) . ?
F1 C16 1.331(9) . ?
F2 C33 1.342(9) . ?
F3 C58 1.354(8) . ?
F4 C41 1.321(8) . ?
O1 C7 1.399(8) . ?
O1 C8 1.463(10) . ?
O2 C12 1.205(8) . ?
O3 C12 1.272(8) . ?
O4 C13 1.264(7) . ?
O5 C24 1.375(9) . ?
O5 C25 1.509(12) . ?
O6 C29 1.254(8) . ?
O7 C29 1.277(8) . ?
O8 C30 1.288(8) . ?
O9 C66 1.454(8) . ?
O9 C67 1.373(8) . ?
O10 C63 1.185(9) . ?
O11 C63 1.301(9) . ?
O12 C61 1.270(7) . ?
O13 C48 1.406(9) . ?
O13 C49 1.399(8) . ?
O14 C46 1.260(8) . ?
O15 C46 1.251(7) . ?
O16 C44 1.273(7) . ?
N1 H1 1.0000 . ?
N1 C1 1.461(12) . ?
N1 C2 1.439(13) . ?
N1 C5 1.423(12) . ?
N2 C3 1.415(11) . ?
N2 C4 1.415(10) . ?
N2 C6 1.421(9) . ?
N3 N4 1.476(8) . ?
N3 C8 1.411(11) . ?
N3 C9 1.424(11) . ?
N4 C10 1.319(10) . ?
N4 C17 1.376(10) . ?
N5 H5 1.0000 . ?
N5 C18 1.459(16) . ?
N5 C19 1.472(14) . ?
N5 C22 1.486(15) . ?
N6 C20 1.418(12) . ?
N6 C21 1.426(10) . ?
N6 C23 1.363(9) . ?
N7 N8 1.440(8) . ?
N7 C25 1.456(12) . ?
N7 C26 1.439(12) . ?
N8 C27 1.304(9) . ?
N8 C34 1.377(10) . ?
N9 H9 1.0000 . ?
N9 C52 1.500(9) . ?
N9 C53 1.470(11) . ?
N9 C56 1.460(11) . ?
N10 H10 1.0000 . ?
N10 C54 1.473(9) . ?
N10 C55 1.412(10) . ?
N10 C57 1.415(8) . ?
N11 N12 1.440(8) . ?
N11 C65 1.457(10) . ?
N11 C66 1.425(9) . ?
N12 C64 1.345(8) . ?
N12 C68 1.368(9) . ?
N13 H13 1.0000 . ?
N13 C35 1.466(10) . ?
N13 C36 1.447(12) . ?
N13 C39 1.444(11) . ?
N14 C37 1.438(9) . ?
N14 C38 1.428(10) . ?
N14 C40 1.405(8) . ?
N15 N16 1.434(7) . ?
N15 C48 1.452(8) . ?
N15 C51 1.481(8) . ?
N16 C47 1.326(8) . ?
N16 C50 1.384(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.518(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.378(11) . ?
C6 C16 1.428(9) . ?
C7 C17 1.381(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9500 . ?
C10 C11 1.365(9) . ?
C11 C12 1.515(10) . ?
C11 C13 1.412(9) . ?
C13 C14 1.472(9) . ?
C14 C15 1.381(10) . ?
C14 C17 1.411(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.430(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.457(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(12) . ?
C23 C33 1.434(11) . ?
C24 C34 1.415(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.394(9) . ?
C28 C29 1.503(10) . ?
C28 C30 1.395(10) . ?
C30 C31 1.474(10) . ?
C31 C32 1.384(11) . ?
C31 C34 1.412(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.356(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.505(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.499(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.413(9) . ?
C40 C49 1.390(10) . ?
C41 C42 1.386(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(9) . ?
C43 C44 1.491(9) . ?
C43 C50 1.405(8) . ?
C44 C45 1.401(9) . ?
C45 C46 1.504(8) . ?
C45 C47 1.371(8) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.415(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.520(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.493(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.431(9) . ?
C57 C67 1.329(10) . ?
C58 C59 1.355(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(9) . ?
C60 C61 1.495(8) . ?
C60 C68 1.395(9) . ?
C61 C62 1.396(9) . ?
C62 C63 1.505(9) . ?
C62 C64 1.399(9) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.416(8) . ?
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
Dy1 O3 C12 O2 149.6(6) . . . . ?
Dy1 O3 C12 C11 -32.2(11) . . . . ?
Dy1 O4 C13 C11 22.7(10) . . . . ?
Dy1 O4 C13 C14 -160.5(4) . . . . ?
Dy1 O7 C29 O6 173.6(5) . . . . ?
Dy1 O7 C29 C28 -10.4(12) . . . . ?
Dy1 O8 C30 C28 38.7(10) . . . . ?
Dy1 O8 C30 C31 -141.2(5) . . . . ?
Dy1 O11 C63 O10 159.2(7) . . . . ?
Dy1 O11 C63 C62 -21.6(10) . . . . ?
Dy1 O12 C61 C60 -154.0(4) . . . . ?
Dy1 O12 C61 C62 27.4(9) . . . . ?
Dy1 O15 C46 O14 177.7(4) . . . . ?
Dy1 O15 C46 C45 0.6(8) . . . . ?
Dy1 O16 C44 C43 -140.3(4) . . . . ?
Dy1 O16 C44 C45 37.6(8) . . . . ?
F3 C58 C59 C60 173.5(6) . . . . ?
F4 C41 C42 C43 178.6(5) . . . . ?
O1 C7 C17 N4 3.6(13) . . . . ?
O1 C7 C17 C14 -175.0(7) . . . . ?
O4 C13 C14 C15 -0.3(10) . . . . ?
O4 C13 C14 C17 -176.2(7) . . . . ?
O5 C24 C34 N8 -0.3(11) . . . . ?
O5 C24 C34 C31 176.9(7) . . . . ?
O8 C30 C31 C32 -0.3(11) . . . . ?
O8 C30 C31 C34 178.3(6) . . . . ?
O9 C67 C68 N12 -4.3(9) . . . . ?
O9 C67 C68 C60 174.7(5) . . . . ?
O12 C61 C62 C63 5.1(10) . . . . ?
O12 C61 C62 C64 -174.2(6) . . . . ?
O13 C49 C50 N16 2.5(8) . . . . ?
O13 C49 C50 C43 179.6(5) . . . . ?
O16 C44 C45 C46 0.8(9) . . . . ?
O16 C44 C45 C47 -178.8(5) . . . . ?
N1 C2 C3 N2 57.4(14) . . . . ?
N2 C4 C5 N1 -57.1(11) . . . . ?
N2 C6 C7 O1 -2.1(12) . . . . ?
N2 C6 C7 C17 177.5(8) . . . . ?
N2 C6 C16 F1 -4.7(12) . . . . ?
N2 C6 C16 C15 179.1(7) . . . . ?
N3 N4 C10 C11 177.9(8) . . . . ?
N3 N4 C17 C7 6.1(12) . . . . ?
N3 N4 C17 C14 -175.2(7) . . . . ?
N4 N3 C8 O1 64.1(9) . . . . ?
N4 C10 C11 C12 179.5(8) . . . . ?
N4 C10 C11 C13 -3.3(13) . . . . ?
N5 C19 C20 N6 52.9(17) . . . . ?
N6 C21 C22 N5 -57.3(13) . . . . ?
N6 C23 C24 O5 3.1(12) . . . . ?
N6 C23 C24 C34 -178.9(7) . . . . ?
N6 C23 C33 F2 4.9(11) . . . . ?
N6 C23 C33 C32 -179.0(8) . . . . ?
N7 N8 C27 C28 176.5(7) . . . . ?
N7 N8 C34 C24 0.6(11) . . . . ?
N7 N8 C34 C31 -176.6(7) . . . . ?
N8 N7 C25 O5 62.9(9) . . . . ?
N8 C27 C28 C29 -177.2(7) . . . . ?
N8 C27 C28 C30 0.4(12) . . . . ?
N9 C53 C54 N10 -54.4(9) . . . . ?
N10 C55 C56 N9 60.7(8) . . . . ?
N10 C57 C58 F3 6.4(10) . . . . ?
N10 C57 C58 C59 -175.1(7) . . . . ?
N10 C57 C67 O9 0.2(10) . . . . ?
N10 C57 C67 C68 -179.3(6) . . . . ?
N11 N12 C64 C62 -176.4(6) . . . . ?
N11 N12 C68 C60 178.2(5) . . . . ?
N11 N12 C68 C67 -2.9(9) . . . . ?
N12 N11 C66 O9 -59.0(7) . . . . ?
N13 C36 C37 N14 -53.7(10) . . . . ?
N14 C38 C39 N13 57.7(11) . . . . ?
N14 C40 C41 F4 8.4(9) . . . . ?
N14 C40 C41 C42 -175.5(6) . . . . ?
N14 C40 C49 O13 -4.2(9) . . . . ?
N14 C40 C49 C50 173.4(6) . . . . ?
N15 N16 C47 C45 174.7(5) . . . . ?
N15 N16 C50 C43 -176.9(5) . . . . ?
N15 N16 C50 C49 0.2(8) . . . . ?
N16 N15 C48 O13 60.9(7) . . . . ?
C1 N1 C2 C3 175.3(11) . . . . ?
C1 N1 C5 C4 -176.4(9) . . . . ?
C2 N1 C5 C4 59.5(12) . . . . ?
C3 N2 C4 C5 53.2(10) . . . . ?
C3 N2 C6 C7 -64.9(10) . . . . ?
C3 N2 C6 C16 120.6(9) . . . . ?
C4 N2 C3 C2 -54.3(11) . . . . ?
C4 N2 C6 C7 150.4(9) . . . . ?
C4 N2 C6 C16 -24.1(12) . . . . ?
C5 N1 C2 C3 -58.8(14) . . . . ?
C6 N2 C3 C2 157.7(9) . . . . ?
C6 N2 C4 C5 -161.4(7) . . . . ?
C6 C7 C17 N4 -176.0(8) . . . . ?
C6 C7 C17 C14 5.3(13) . . . . ?
C7 O1 C8 N3 -57.4(10) . . . . ?
C7 C6 C16 F1 -179.5(8) . . . . ?
C7 C6 C16 C15 4.3(12) . . . . ?
C8 O1 C7 C6 -160.2(8) . . . . ?
C8 O1 C7 C17 20.2(11) . . . . ?
C8 N3 N4 C10 146.0(8) . . . . ?
C8 N3 N4 C17 -38.3(10) . . . . ?
C9 N3 N4 C10 -90.3(10) . . . . ?
C9 N3 N4 C17 85.4(10) . . . . ?
C9 N3 C8 O1 -52.9(10) . . . . ?
C10 N4 C17 C7 -178.4(8) . . . . ?
C10 N4 C17 C14 0.3(13) . . . . ?
C10 C11 C12 O2 1.5(11) . . . . ?
C10 C11 C12 O3 -176.7(7) . . . . ?
C10 C11 C13 O4 178.4(7) . . . . ?
C10 C11 C13 C14 1.6(11) . . . . ?
C11 C13 C14 C15 176.8(7) . . . . ?
C11 C13 C14 C17 0.9(10) . . . . ?
C12 C11 C13 O4 -4.8(12) . . . . ?
C12 C11 C13 C14 178.5(6) . . . . ?
C13 C11 C12 O2 -175.5(7) . . . . ?
C13 C11 C12 O3 6.2(11) . . . . ?
C13 C14 C15 C16 -179.9(7) . . . . ?
C13 C14 C17 N4 -1.8(11) . . . . ?
C13 C14 C17 C7 176.8(7) . . . . ?
C14 C15 C16 F1 -174.8(7) . . . . ?
C14 C15 C16 C6 1.4(12) . . . . ?
C15 C14 C17 N4 -178.0(7) . . . . ?
C15 C14 C17 C7 0.6(12) . . . . ?
C16 C6 C7 O1 172.8(7) . . . . ?
C16 C6 C7 C17 -7.6(13) . . . . ?
C17 N4 C10 C11 2.4(14) . . . . ?
C17 C14 C15 C16 -3.9(11) . . . . ?
C18 N5 C19 C20 -173.2(14) . . . . ?
C18 N5 C22 C21 176.1(12) . . . . ?
C19 N5 C22 C21 56.2(14) . . . . ?
C20 N6 C21 C22 52.3(14) . . . . ?
C20 N6 C23 C24 -143.6(10) . . . . ?
C20 N6 C23 C33 38.5(14) . . . . ?
C21 N6 C20 C19 -49.1(14) . . . . ?
C21 N6 C23 C24 39.1(14) . . . . ?
C21 N6 C23 C33 -138.8(9) . . . . ?
C22 N5 C19 C20 -55.4(17) . . . . ?
C23 N6 C20 C19 133.4(11) . . . . ?
C23 N6 C21 C22 -130.1(11) . . . . ?
C23 C24 C34 N8 -178.2(7) . . . . ?
C23 C24 C34 C31 -1.0(12) . . . . ?
C24 O5 C25 N7 -63.8(10) . . . . ?
C24 C23 C33 F2 -173.1(7) . . . . ?
C24 C23 C33 C32 3.0(12) . . . . ?
C25 O5 C24 C23 -150.7(8) . . . . ?
C25 O5 C24 C34 31.3(10) . . . . ?
C25 N7 N8 C27 148.2(8) . . . . ?
C25 N7 N8 C34 -32.8(10) . . . . ?
C26 N7 N8 C27 -83.9(10) . . . . ?
C26 N7 N8 C34 95.2(9) . . . . ?
C26 N7 C25 O5 -61.8(10) . . . . ?
C27 N8 C34 C24 179.6(7) . . . . ?
C27 N8 C34 C31 2.4(11) . . . . ?
C27 C28 C29 O6 -21.0(11) . . . . ?
C27 C28 C29 O7 162.8(7) . . . . ?
C27 C28 C30 O8 -178.2(7) . . . . ?
C27 C28 C30 C31 1.6(11) . . . . ?
C28 C30 C31 C32 179.8(7) . . . . ?
C28 C30 C31 C34 -1.6(10) . . . . ?
C29 C28 C30 O8 -0.9(12) . . . . ?
C29 C28 C30 C31 179.0(7) . . . . ?
C30 C28 C29 O6 161.6(8) . . . . ?
C30 C28 C29 O7 -14.6(11) . . . . ?
C30 C31 C32 C33 179.5(7) . . . . ?
C30 C31 C34 N8 -0.4(10) . . . . ?
C30 C31 C34 C24 -177.6(7) . . . . ?
C31 C32 C33 F2 173.0(7) . . . . ?
C31 C32 C33 C23 -3.0(12) . . . . ?
C32 C31 C34 N8 178.3(7) . . . . ?
C32 C31 C34 C24 1.1(11) . . . . ?
C33 C23 C24 O5 -178.8(7) . . . . ?
C33 C23 C24 C34 -0.9(11) . . . . ?
C34 N8 C27 C28 -2.5(12) . . . . ?
C34 C31 C32 C33 0.8(11) . . . . ?
C35 N13 C36 C37 -179.2(7) . . . . ?
C35 N13 C39 C38 178.7(9) . . . . ?
C36 N13 C39 C38 -58.2(11) . . . . ?
C37 N14 C38 C39 -56.1(9) . . . . ?
C37 N14 C40 C41 -115.1(8) . . . . ?
C37 N14 C40 C49 67.1(9) . . . . ?
C38 N14 C37 C36 54.6(10) . . . . ?
C38 N14 C40 C41 29.3(10) . . . . ?
C38 N14 C40 C49 -148.5(7) . . . . ?
C39 N13 C36 C37 56.0(9) . . . . ?
C40 N14 C37 C36 -158.8(7) . . . . ?
C40 N14 C38 C39 158.5(7) . . . . ?
C40 C41 C42 C43 2.4(9) . . . . ?
C40 C49 C50 N16 -175.1(6) . . . . ?
C40 C49 C50 C43 2.0(9) . . . . ?
C41 C40 C49 O13 177.9(5) . . . . ?
C41 C40 C49 C50 -4.5(9) . . . . ?
C41 C42 C43 C44 173.4(5) . . . . ?
C41 C42 C43 C50 -5.0(9) . . . . ?
C42 C43 C44 O16 -1.4(8) . . . . ?
C42 C43 C44 C45 -179.5(5) . . . . ?
C42 C43 C50 N16 180.0(5) . . . . ?
C42 C43 C50 C49 2.8(9) . . . . ?
C43 C44 C45 C46 178.6(5) . . . . ?
C43 C44 C45 C47 -1.0(8) . . . . ?
C44 C43 C50 N16 1.5(8) . . . . ?
C44 C43 C50 C49 -175.6(5) . . . . ?
C44 C45 C46 O14 161.7(5) . . . . ?
C44 C45 C46 O15 -21.1(8) . . . . ?
C44 C45 C47 N16 2.6(9) . . . . ?
C46 C45 C47 N16 -177.0(5) . . . . ?
C47 N16 C50 C43 0.0(8) . . . . ?
C47 N16 C50 C49 177.2(5) . . . . ?
C47 C45 C46 O14 -18.6(8) . . . . ?
C47 C45 C46 O15 158.6(5) . . . . ?
C48 O13 C49 C40 -156.0(6) . . . . ?
C48 O13 C49 C50 26.3(7) . . . . ?
C48 N15 N16 C47 153.0(5) . . . . ?
C48 N15 N16 C50 -29.9(7) . . . . ?
C49 O13 C48 N15 -59.8(7) . . . . ?
C49 C40 C41 F4 -173.8(6) . . . . ?
C49 C40 C41 C42 2.4(9) . . . . ?
C50 N16 C47 C45 -2.2(9) . . . . ?
C50 C43 C44 O16 177.0(5) . . . . ?
C50 C43 C44 C45 -1.0(8) . . . . ?
C51 N15 N16 C47 -83.4(7) . . . . ?
C51 N15 N16 C50 93.7(6) . . . . ?
C51 N15 C48 O13 -60.4(7) . . . . ?
C52 N9 C53 C54 -176.0(7) . . . . ?
C52 N9 C56 C55 174.2(7) . . . . ?
C53 N9 C56 C55 -60.5(8) . . . . ?
C54 N10 C55 C56 -58.1(8) . . . . ?
C54 N10 C57 C58 -107.3(8) . . . . ?
C54 N10 C57 C67 73.3(8) . . . . ?
C55 N10 C54 C53 55.2(8) . . . . ?
C55 N10 C57 C58 31.0(10) . . . . ?
C55 N10 C57 C67 -148.3(7) . . . . ?
C56 N9 C53 C54 57.9(9) . . . . ?
C57 N10 C54 C53 -162.1(6) . . . . ?
C57 N10 C55 C56 162.9(6) . . . . ?
C57 C58 C59 C60 -5.0(11) . . . . ?
C57 C67 C68 N12 175.2(6) . . . . ?
C57 C67 C68 C60 -5.8(9) . . . . ?
C58 C57 C67 O9 -179.2(6) . . . . ?
C58 C57 C67 C68 1.3(10) . . . . ?
C58 C59 C60 C61 -175.2(6) . . . . ?
C58 C59 C60 C68 0.3(10) . . . . ?
C59 C60 C61 O12 -8.5(8) . . . . ?
C59 C60 C61 C62 170.3(6) . . . . ?
C59 C60 C68 N12 -176.1(6) . . . . ?
C59 C60 C68 C67 5.0(9) . . . . ?
C60 C61 C62 C63 -173.6(6) . . . . ?
C60 C61 C62 C64 7.2(8) . . . . ?
C61 C60 C68 N12 -0.5(8) . . . . ?
C61 C60 C68 C67 -179.4(5) . . . . ?
C61 C62 C63 O10 169.7(7) . . . . ?
C61 C62 C63 O11 -9.6(9) . . . . ?
C61 C62 C64 N12 -3.7(9) . . . . ?
C63 C62 C64 N12 177.0(6) . . . . ?
C64 N12 C68 C60 4.4(9) . . . . ?
C64 N12 C68 C67 -176.6(6) . . . . ?
C64 C62 C63 O10 -11.0(10) . . . . ?
C64 C62 C63 O11 169.7(6) . . . . ?
C65 N11 N12 C64 84.4(8) . . . . ?
C65 N11 N12 C68 -89.7(8) . . . . ?
C65 N11 C66 O9 60.9(9) . . . . ?
C66 O9 C67 C57 160.3(6) . . . . ?
C66 O9 C67 C68 -20.1(8) . . . . ?
C66 N11 N12 C64 -152.8(6) . . . . ?
C66 N11 N12 C68 33.1(8) . . . . ?
C67 O9 C66 N11 54.3(8) . . . . ?
C67 C57 C58 F3 -174.2(6) . . . . ?
C67 C57 C58 C59 4.2(11) . . . . ?
C68 N12 C64 C62 -2.4(10) . . . . ?
C68 C60 C61 O12 176.0(5) . . . . ?
C68 C60 C61 C62 -5.2(8) . . . . ?
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 -0.004 -0.823 -0.127 1957.3 285.0 ?
