#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:01:25 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718494.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_7718494
loop_
_publ_author_name
'Jin, Chao-Yi'
'Zhang, Qiuxue'
'Tang, Jinkui'
'Cheng, Peng'
'Li, Licun'
_publ_section_title
;
 Unusual zig-zag-shaped Ln-radical coordination networks derived from a
 nitronyl nitroxide with two imidazole groups:
 single-crystal-to-single-crystal transformations and magnetic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7718
_journal_page_last               7725
_journal_paper_doi               10.1039/d4dt03488k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C83 H51 Dy3 F54 N12 O22, 2.5[C6H14]'
_chemical_formula_sum            'C98 H86 Dy3 F54 N12 O22'
_chemical_formula_weight         3297.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-27 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.303(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1064(8)
_cell_length_b                   23.0686(6)
_cell_length_c                   23.9330(10)
_cell_measurement_reflns_used    16615
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      60.9100
_cell_measurement_theta_min      3.8620
_cell_volume                     13761.1(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  94.00   0.50    9.00    --    5.00  57.00-120.00  238
  2  ω    -82.00  40.00   0.50    9.00    --  -49.00  71.00  11.66  244
  3  ω   -138.00 -16.00   0.50    9.00    --  -49.00 -70.00  98.36  244
  4  ω    -79.00  40.00   0.50    9.00    --  -49.00  57.00   0.00  238
  5  ω   -138.00 -19.00   0.50    9.00    --  -49.00 -57.00 150.00  238
  6  ω   -138.00 -18.00   0.50    9.00    --  -49.00 -45.00  25.62  240
  7  ω   -199.00 -77.00   0.50    5.00    -- -110.00 -68.00 -19.54  244
  8  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -71.00  -8.35   52
  9  ω   -199.00 -78.00   0.50    5.00    -- -110.00 -71.00 -72.12  242
 10  ω   -199.00 -77.00   0.50    5.00    -- -110.00 -72.00-168.26  244
 11  ω    -90.00 -63.00   0.50    5.00    -- -110.00  72.00 -60.00   54
 12  ω   -191.00-111.00   0.50    5.00    -- -110.00 -72.00 -37.08  160
 13  ω   -105.00 -80.00   0.50    5.00    -- -110.00 -57.00-120.00   50
 14  ω   -192.00 -81.00   0.50    5.00    -- -110.00 -63.00 -90.69  222
 15  ω   -157.00-118.00   0.50    5.00    -- -110.00 -57.00-120.00   78
 16  ω   -170.00-143.00   0.50    5.00    -- -110.00 -71.00  -8.35   54
 17  ω   -107.00 -35.00   0.50    5.00    -- -110.00  72.00   0.00  144
 18  ω   -139.00 -32.00   0.50    5.00    -- -110.00  72.00-150.00  214
 19  ω   -107.00 -82.00   0.50    5.00    -- -110.00  72.00 120.00   50
 20  ω   -142.00-117.00   0.50    5.00    -- -110.00 -72.00  30.00   50
 21  ω   -101.00 -76.00   0.50    5.00    -- -110.00 -72.00  30.00   50
 22  ω   -102.00 -70.00   0.50    5.00    -- -110.00  72.00 -30.00   64
 23  ω   -179.00 -77.00   0.50    5.00    -- -110.00 -71.00 -45.12  204
 24  ω    -96.00 -42.00   0.50    5.00    -- -110.00  72.00 -90.00  108
 25  ω   -100.00 -73.00   0.50    5.00    -- -110.00  72.00  90.00   54
 26  ω   -199.00 -81.00   0.50    5.00    -- -110.00 -57.00-150.00  236
 27  ω   -183.00 -77.00   0.50    5.00    -- -110.00 -71.00  14.09  212
 28  ω    -74.00 -21.00   0.50    5.00    -- -110.00  72.00-180.00  106
 29  ω   -137.00 -79.00   0.50    5.00    -- -110.00  72.00-180.00  116
 30  ω   -112.00 -46.00   0.50    5.00    -- -110.00  72.00  30.00  132
 31  ω   -104.00 -77.00   0.50    5.00    -- -110.00 -69.00 -23.37   54
 32  ω   -102.00 -76.00   0.50    5.00    -- -110.00 -72.00   0.00   52
 33  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -71.00  21.94   52
 34  ω   -104.00 -76.00   0.50    5.00    -- -110.00 -72.00 -37.08   56
 35  ω   -103.00 -77.00   0.50    5.00    -- -110.00 -70.00  24.03   52
 36  ω   -102.00 -76.00   0.50    5.00    -- -110.00 -72.00 -30.00   52
 37  ω   -198.00 -77.00   0.50    5.00    -- -110.00 -68.00  -0.09  242
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            108049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        47.839
_diffrn_reflns_theta_max         47.839
_diffrn_reflns_theta_min         3.547
_exptl_absorpt_coefficient_mu    9.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2215
_refine_ls_number_reflns         12795
_refine_ls_number_restraints     4184
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1178P)²+15.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8973
_reflns_number_total             12795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03488k2.cif
_cod_data_source_block           Dy-300K
_cod_depositor_comments
'Adding full bibliography for 7718494--7718497.cif.'
_cod_original_cell_volume        13761.1(8)
_cod_database_code               7718494
_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   0.452
_shelx_estimated_absorpt_t_min   0.254
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2A-O2B
 0.5 with sigma of 0.01
 C69B-C69A
 0.3 with sigma of 0.001
 C9-N4
 1.4 with sigma of 0.01
 C9-N8
 1.2 with sigma of 0.005
 N10A-C19
 1.5 with sigma of 0.01
 O2B-C69B \\sim O1-C58 \\sim O2A-C69B
 with sigma of 0.01
 C7A-C8A \\sim C8B-C7B \\sim C4A-C5B \\sim C9B-C10B \\sim C9A-C10A \\sim
C3B-C69B \\sim C58-C51 \\sim C13A-
 C12B \\sim C13B-C12A
 with sigma of 0.01
 C68-C69B \\sim C68-C58
 with sigma of 0.02
 N10-C19 \\sim N10A-C19
 with sigma of 0.02
 N10-O16 \\sim N10A-O16A
 with sigma of 0.02
 N10-C43 \\sim N10A-C43
 with sigma of 0.02
 C19-O16 \\sim C19-O16A
 with sigma of 0.04
 O16-C43 \\sim O16A-C43
 with sigma of 0.04
 F43B-F45B \\sim F44B-F45B \\sim F44B-F43B \\sim F43A-F45A \\sim F44A-F45A
\\sim F43A-F44A \\sim F51B-
 F50B \\sim F50B-F49B \\sim F51B-F49B \\sim F51A-F49A \\sim F50A-F49A \\sim
F48B-F46B \\sim F47B-F46B ~
 F47B-F48B \\sim F54A-F53A \\sim F52A-F53A \\sim F52A-F54A \\sim F52B-F53B
\\sim F54B-F53B \\sim F52B-
 F54B \\sim F40B-F42B \\sim F40B-F41B \\sim F42B-F41B
 with sigma of 0.01
 O3A-C5B \\sim O3A-C5A
 with sigma of 0.02
 F42B-C13B \\sim F40B-C13B \\sim F41B-C13B \\sim F39A-C13A \\sim F37A-C13A
\\sim F38A-C13A \\sim F43A-
 C8A \\sim F44A-C8A \\sim F45A-C8A \\sim F44B-C8B \\sim F45B-C8B \\sim F43B-C8B
\\sim F47B-C4B \\sim F48B-
 C4B \\sim F46B-C4B \\sim F47A-C4A \\sim F48A-C4A \\sim F46A-C4A \\sim F50B-C3B
\\sim F51B-C3B \\sim F49B-
 C3B \\sim F49A-C3A \\sim F50A-C3A \\sim F51A-C3A \\sim F54B-C51 \\sim F52B-C51
\\sim F53B-C51 \\sim F19B-
 C1C \\sim F21B-C1C \\sim F20B-C1C \\sim F38B-C9B \\sim F13A-C49 \\sim F7B-C66
\\sim F17A-C65 \\sim F39B-C9B
 with sigma of 0.02
 C5B-C6A \\sim C5A-C6A
 with sigma of 0.02
 C5B-C4A \\sim C5A-C4A
 with sigma of 0.02
 C5B-O3B \\sim C5A-O3B
 with sigma of 0.02
 C5B-C6B \\sim C5A-C6B
 with sigma of 0.02
 C5B-F48B \\sim C5A-F48B
 with sigma of 0.02
 C5B-C4A \\sim C5B-C4B
 with sigma of 0.02
 C4A-C5A \\sim C4B-C5A
 with sigma of 0.02
 F48A-C4A \\sim F48A-C4B
 with sigma of 0.02
 C5A-C4A \\sim C4B-C5B \\sim C5A-C6A \\sim C6B-C7B \\sim C6B-C5B \\sim C6A-C7A
\\sim C7A-C8A \\sim C8B-C7B
 with sigma of 0.02
 F46A-C4A \\sim F46A-C4B
 with sigma of 0.02
 O4B-C7B \\sim O4A-C7A \\sim O3B-C5B \\sim O3A-C5A
 with sigma of 0.02
 F47A-C4A \\sim F47A-C4B
 with sigma of 0.02
 C4A-F47B \\sim C4B-F47B
 with sigma of 0.02
 C4A-F46B \\sim C4B-F46B
 with sigma of 0.02
 C1C-C57 \\sim C1B-C57 \\sim C54-C2A \\sim C2B-C54
 with sigma of 0.02
 F21A-C23 \\sim F23B-C23
 with sigma of 0.02
 F20A-C23 \\sim F22B-C23
 with sigma of 0.02
 F19A-C23 \\sim F24B-C23
 with sigma of 0.02
 F14A-C49 \\sim F14B-C49 \\sim F15B-C49 \\sim F15A-C49 \\sim F13B-C49 \\sim
F13A-C49 \\sim F8B-C66 ~
 F9B-C66 \\sim F9A-C66 \\sim F7A-C66 \\sim F7B-C66 \\sim F8A-C66 \\sim F11B-C33
\\sim F10A-C33 \\sim F10B-
 C33 \\sim F11A-C33 \\sim F12A-C33 \\sim F12B-C33
 with sigma of 0.02
 F8B-F7B \\sim F9B-F8B \\sim F9B-F7B
 with sigma of 0.01
 F36B-C28 \\sim F35A-C28 \\sim F35B-C28 \\sim F34A-C28 \\sim F34B-C28 \\sim
F36A-C28
 with sigma of 0.01
3. Rigid bond restraints
 C12B, C13B, C11B, C10B, C9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O2B) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C12B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(F31B)=Sof(F33B)=Sof(F32B)=1-FVAR(1)
 Sof(F32A)=Sof(F33A)=Sof(F31A)=FVAR(1)
 Sof(F34B)=Sof(F35B)=Sof(F36B)=1-FVAR(2)
 Sof(F35A)=Sof(F34A)=Sof(F36A)=FVAR(2)
 Sof(F25B)=Sof(F26B)=Sof(F27B)=1-FVAR(3)
 Sof(F30A)=Sof(F29A)=Sof(F28A)=FVAR(3)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(4)
 Sof(F8A)=Sof(F7A)=Sof(F9A)=FVAR(4)
 Sof(F10B)=Sof(F12B)=Sof(F11B)=1-FVAR(5)
 Sof(F11A)=Sof(F10A)=Sof(F12A)=FVAR(5)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(6)
 Sof(F14A)=Sof(F15A)=Sof(F13A)=FVAR(6)
 Sof(F17B)=Sof(F16B)=Sof(F18B)=1-FVAR(7)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=FVAR(7)
 Sof(C1C)=Sof(F20B)=Sof(F19B)=Sof(F21B)=Sof(C2B)=Sof(F28B)=Sof(F29B)=Sof(F30B)=
 1-FVAR(8)
 Sof(F25A)=Sof(F23A)=Sof(F27A)=Sof(C2A)=Sof(F22A)=Sof(F24A)=Sof(F26A)=Sof(C1B)=
 FVAR(8)
 Sof(F53B)=Sof(F54B)=Sof(F52B)=Sof(C5B)=Sof(Dy3B)=Sof(O6B)=Sof(O5B)=Sof(O4B)=
 Sof(O3B)=Sof(F41B)=Sof(F47B)=Sof(F42B)=Sof(F38B)=Sof(F39B)=Sof(C10B)=Sof(F45B)=
 Sof(F44B)=Sof(F37B)=Sof(C13B)=Sof(F43B)=Sof(F40B)=Sof(F46B)=Sof(C8B)=Sof(F49B)=
 Sof(C11B)=Sof(H11B)=Sof(F50B)=Sof(C7B)=Sof(C6B)=Sof(H6B)=Sof(F48B)=Sof(F51B)=
 Sof(C9B)=Sof(C3B)=Sof(C4B)=1-FVAR(9)
 Sof(Dy3A)=Sof(O6A)=Sof(O5A)=Sof(O4A)=Sof(O3A)=Sof(F38A)=Sof(F48A)=Sof(F39A)=
 Sof(F40A)=Sof(F42A)=Sof(C10A)=Sof(F45A)=Sof(F44A)=Sof(F41A)=Sof(C13A)=
 Sof(F43A)=Sof(F37A)=Sof(F46A)=Sof(C8A)=Sof(F49A)=Sof(C11A)=Sof(H11A)=Sof(F50A)=
 Sof(C7A)=Sof(C6A)=Sof(H6A)=Sof(F47A)=Sof(F51A)=Sof(C9A)=Sof(C3A)=Sof(C4A)=
 Sof(F53A)=Sof(F54A)=Sof(F52A)=Sof(C5A)=FVAR(9)
 Sof(F24B)=Sof(F23B)=Sof(F22B)=1-FVAR(10)
 Sof(F21A)=Sof(F20A)=Sof(F19A)=FVAR(10)
 Fixed Sof: N10(0.9) O2B(0.5) O16(0.9) C12B(0.3) C12A(0.7) H68(0.5) H68A(0.5)
 C69B(0.5) O16A(0.1) N10A(0.1) O2A(0.5) C69A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C11(H11), C12(H12), C15(H15), C17(H17),
 C18(H18), C21(H21), C22(H22), C26(H26), C34(H34), C36(H36), C37(H37), C38(H38),
  C41(H41), C42(H42), C45(H45), C47(H47), C50(H50), C53(H53), C56(H56),
 C61(H61), C11A(H11A), C6A(H6A), C11B(H11B), C68(H68), C68(H68A), C6B(H6B)
6.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C1A(H1AA,H1AB,H1AC), C52(H52A,H52B,H52C), C55(H55A,H55B,
 H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 534 electrons were 
found in a volume of 3273Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C6H14] per formula unit 
which account for 500 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.70084(2) 0.35184(3) 0.28391(3) 0.0746(3) Uani 1 1 d . . . . .
Dy2 Dy 0.38799(3) 0.25876(3) 0.37497(3) 0.0814(3) Uani 1 1 d . . . . .
Dy3A Dy 1.0043(3) 0.5262(3) 0.2528(2) 0.1084(11) Uani 0.626(6) 1 d . U P A 1
O7 O 0.6668(3) 0.3312(3) 0.1803(3) 0.097(2) Uani 1 1 d . U . . .
O17 O 0.6273(3) 0.2892(3) 0.2694(3) 0.0915(19) Uani 1 1 d . U . . .
O18 O 0.7313(3) 0.2544(3) 0.2728(3) 0.101(2) Uani 1 1 d . U . . .
O3 O 0.7538(3) 0.3210(3) 0.3762(3) 0.100(2) Uani 1 1 d . U . . .
O4 O 0.4471(3) 0.3130(3) 0.4508(3) 0.104(2) Uani 1 1 d . U . . .
O5 O 0.4615(3) 0.1930(3) 0.3967(3) 0.104(2) Uani 1 1 d . U . . .
O6 O 0.3298(3) 0.3033(4) 0.2928(4) 0.118(2) Uani 1 1 d . U . . .
O8 O 0.6480(3) 0.4301(3) 0.2381(4) 0.102(2) Uani 1 1 d . U . . .
O9 O 0.7500(3) 0.4345(3) 0.3322(4) 0.118(2) Uani 1 1 d . U . . .
O10 O 0.3846(3) 0.2011(3) 0.2888(3) 0.111(2) Uani 1 1 d . U . . .
O11 O 0.3065(3) 0.2097(4) 0.3562(4) 0.116(2) Uani 1 1 d . U . . .
O12 O 0.3371(3) 0.3225(4) 0.4137(4) 0.130(3) Uani 1 1 d . U . . .
O13 O 0.7726(3) 0.3572(3) 0.2444(3) 0.100(2) Uani 1 1 d . U . . .
F2 F 0.3500(4) 0.1395(4) 0.1894(3) 0.169(3) Uani 1 1 d . U . . .
N1 N 0.3901(4) 0.2926(4) -0.0322(4) 0.097(2) Uani 1 1 d . U . . .
N2 N 0.4879(3) 0.3430(4) 0.2659(4) 0.090(2) Uani 1 1 d . U . . .
F5 F 0.5287(3) 0.1105(4) 0.4550(4) 0.155(3) Uani 1 1 d . U . . .
F6 F 0.5730(3) 0.1715(4) 0.4254(4) 0.167(3) Uani 1 1 d . U . . .
N3 N 0.4505(3) 0.3115(4) 0.3321(4) 0.093(2) Uani 1 1 d . U . . .
F3 F 0.4032(4) 0.2009(4) 0.1775(3) 0.174(3) Uani 1 1 d . U . . .
O14 O 0.6532(3) 0.3892(4) 0.3477(4) 0.121(2) Uani 1 1 d . U . . .
N4 N 0.6307(4) 0.4534(4) 0.1854(5) 0.100(2) Uani 1 1 d D U . . .
O6A O 0.9255(10) 0.5261(10) 0.1730(9) 0.127(4) Uani 0.626(6) 1 d . U P A 1
N5 N 0.4235(4) 0.3303(4) 0.0561(4) 0.093(2) Uani 1 1 d . U . . .
F1 F 0.4286(4) 0.1153(4) 0.1939(3) 0.185(4) Uani 1 1 d . U . . .
C14 C 0.4606(4) 0.3526(4) 0.1066(5) 0.088(2) Uani 1 1 d . U . . .
N6 N 0.9116(4) 0.3938(4) 0.3336(5) 0.121(3) Uani 1 1 d . U . . .
C1 C 0.5394(4) 0.4099(4) 0.1532(5) 0.090(2) Uani 1 1 d . U . . .
F30A F 0.6835(7) 0.3007(10) 0.0810(9) 0.129(5) Uani 0.566(18) 1 d . U P B 1
F21A F 0.5859(6) 0.1957(7) 0.3031(5) 0.144(4) Uani 0.695(11) 1 d D U P C 1
F25A F 0.7879(7) 0.5420(7) 0.3247(8) 0.159(6) Uani 0.637(10) 1 d . U P D 1
F23A F 0.6030(7) 0.4050(9) 0.4326(9) 0.163(5) Uani 0.637(10) 1 d . U P D 1
C2 C 0.4573(4) 0.3366(4) 0.1607(5) 0.087(3) Uani 1 1 d . U . . .
H2 H 0.430893 0.310811 0.163727 0.104 Uiso 1 1 calc R U . . .
F35A F 0.7989(8) 0.3913(8) 0.1417(8) 0.152(5) Uani 0.580(11) 1 d D U P E 1
C3 C 0.5347(4) 0.3957(4) 0.2073(5) 0.088(3) Uani 1 1 d . U . . .
H3 H 0.558746 0.410315 0.241277 0.106 Uiso 1 1 calc R U . . .
F20A F 0.5212(4) 0.2224(5) 0.2297(6) 0.131(4) Uani 0.695(11) 1 d D U P C 1
F27A F 0.8244(8) 0.5110(9) 0.4086(11) 0.167(5) Uani 0.637(10) 1 d . U P D 1
N7 N 0.9629(4) 0.1939(5) 0.3288(6) 0.139(3) Uani 1 1 d . U . . .
N8 N 0.5813(5) 0.4790(4) 0.1027(5) 0.126(3) Uani 1 1 d D U . . .
C4 C 0.4930(4) 0.3586(4) 0.2101(5) 0.087(2) Uani 1 1 d . U . . .
O1 O 0.9578(4) 0.5937(4) 0.2972(5) 0.155(3) Uani 1 1 d D U . . .
C5 C 0.6102(5) 0.2502(5) 0.1748(5) 0.105(3) Uani 1 1 d . U . . .
H5 H 0.593334 0.219864 0.150744 0.125 Uiso 1 1 calc R U . . .
N9 N 0.7690(4) 0.2712(5) 0.4025(4) 0.111(2) Uani 1 1 d . U . . .
C6 C 0.4827(5) 0.1593(5) 0.3691(6) 0.104(3) Uani 1 1 d . U . . .
C7 C 0.3998(7) 0.1557(8) 0.2090(7) 0.134(3) Uani 1 1 d . U . . .
C8 C 0.5021(4) 0.3899(5) 0.1026(5) 0.096(3) Uani 1 1 d . U . . .
H8 H 0.504524 0.401066 0.066174 0.115 Uiso 1 1 calc R U . . .
F34A F 0.8360(6) 0.3142(6) 0.1413(6) 0.137(4) Uani 0.580(11) 1 d D U P E 1
C9 C 0.5821(4) 0.4471(5) 0.1436(5) 0.102(3) Uani 1 1 d D U . . .
C10 C 0.6384(5) 0.2918(6) 0.1520(5) 0.099(3) Uani 1 1 d . U . . .
C11 C 0.4332(5) 0.3120(5) 0.0069(5) 0.097(3) Uani 1 1 d . U . . .
H11 H 0.466945 0.313083 0.001134 0.117 Uiso 1 1 calc R U . . .
O5A O 0.9963(11) 0.4332(11) 0.1988(10) 0.148(4) Uani 0.626(6) 1 d . U P A 1
N10 N 0.8132(5) 0.1931(6) 0.4352(6) 0.136(3) Uani 0.9 1 d D U P F 2
C12 C 0.4414(4) 0.3258(5) 0.2773(5) 0.093(3) Uani 1 1 d . U . . .
H12 H 0.407834 0.324447 0.249456 0.112 Uiso 1 1 calc R U . . .
F19A F 0.5738(7) 0.1564(5) 0.2213(7) 0.142(4) Uani 0.695(11) 1 d D U P C 1
F32A F 0.7821(7) 0.1456(5) 0.2889(8) 0.158(5) Uani 0.598(12) 1 d . U P G 1
C13 C 0.6064(5) 0.2525(5) 0.2300(6) 0.100(3) Uani 1 1 d . U . . .
N11 N 0.9494(4) 0.4706(4) 0.3071(6) 0.134(3) Uani 1 1 d . U . . .
C15 C 0.3699(5) 0.3233(5) 0.0459(5) 0.102(3) Uani 1 1 d . U . . .
H15 H 0.350831 0.332932 0.071763 0.122 Uiso 1 1 calc R U . . .
F14A F 0.2724(11) 0.3279(10) 0.4877(14) 0.206(7) Uani 0.503(16) 1 d D U P H 1
O15 O 0.5427(5) 0.4891(4) 0.0576(5) 0.163(4) Uani 1 1 d . U . . .
F11A F 0.1735(7) 0.2003(10) 0.3326(11) 0.179(6) Uani 0.559(14) 1 d D U P I 1
C16 C 0.6342(5) 0.5044(6) 0.1002(7) 0.125(3) Uani 1 1 d . U . . .
F4 F 0.5541(4) 0.0935(5) 0.3796(4) 0.205(4) Uani 1 1 d . U . . .
C17 C 0.4645(5) 0.1468(5) 0.3086(6) 0.108(3) Uani 1 1 d . U . . .
H17 H 0.484878 0.122966 0.292216 0.129 Uiso 1 1 calc R U . . .
O2B O 1.0645(14) 0.5821(17) 0.3241(12) 0.188(5) Uani 0.5 1 d D U P A 1
C18 C 0.5278(5) 0.3383(5) 0.3181(5) 0.103(3) Uani 1 1 d . U . . .
H18 H 0.563889 0.346914 0.324796 0.124 Uiso 1 1 calc R U . . .
C19 C 0.8141(5) 0.2440(6) 0.4032(6) 0.119(3) Uani 1 1 d D U . . .
C20 C 0.4165(6) 0.1697(6) 0.2732(6) 0.110(3) Uani 1 1 d . U . . .
C2A C 0.7791(13) 0.5259(12) 0.3735(19) 0.154(5) Uani 0.637(10) 1 d D U P D 1
F53B F 0.8695(11) 0.6532(14) 0.3007(13) 0.210(8) Uani 0.374(6) 1 d D U P A 2
C21 C 0.5044(5) 0.3185(5) 0.3580(5) 0.103(3) Uani 1 1 d . U . . .
H21 H 0.522255 0.310857 0.397062 0.123 Uiso 1 1 calc R U . . .
O16 O 0.8504(5) 0.1552(5) 0.4476(6) 0.171(4) Uani 0.9 1 d D U P F 2
C22 C 0.3486(5) 0.3002(5) -0.0076(5) 0.104(3) Uani 1 1 d . U . . .
H22 H 0.312704 0.291075 -0.025010 0.125 Uiso 1 1 calc R U . . .
C23 C 0.5732(6) 0.2078(6) 0.2470(7) 0.118(3) Uani 1 1 d D U . . .
F22A F 0.5653(6) 0.4618(7) 0.3571(9) 0.177(5) Uani 0.637(10) 1 d . U P D 1
F16A F 0.5354(8) 0.3653(11) 0.5168(8) 0.164(6) Uani 0.576(15) 1 d . U P J 1
C24 C 0.3462(6) 0.3517(7) 0.4593(8) 0.146(3) Uani 1 1 d . U . . .
C25 C 0.6626(5) 0.5018(5) 0.1678(7) 0.117(3) Uani 1 1 d . U . . .
O4A O 1.0649(9) 0.4537(11) 0.3079(10) 0.189(5) Uani 0.626(6) 1 d D U P A 1
O3A O 1.0785(8) 0.5219(9) 0.2148(9) 0.172(5) Uani 0.626(6) 1 d D U P A 1
F33A F 0.7046(8) 0.1480(8) 0.2266(11) 0.171(6) Uani 0.598(12) 1 d . U P G 1
F29A F 0.6019(8) 0.3303(10) 0.0596(7) 0.147(5) Uani 0.566(18) 1 d . U P B 1
C26 C 0.7860(5) 0.2636(5) 0.2113(6) 0.117(3) Uani 1 1 d . U . . .
H26 H 0.801508 0.243343 0.186888 0.141 Uiso 1 1 calc R U . . .
C27 C 0.8560(5) 0.2605(6) 0.3787(6) 0.117(3) Uani 1 1 d . U . . .
C28 C 0.8248(5) 0.3513(6) 0.1793(6) 0.137(4) Uani 1 1 d D U . . .
C29 C 0.5342(6) 0.1319(7) 0.4054(7) 0.130(3) Uani 1 1 d . U . . .
F28A F 0.6189(10) 0.2379(10) 0.0603(9) 0.151(5) Uani 0.566(18) 1 d . U P B 1
F38A F 0.8123(7) 0.5160(8) 0.1119(9) 0.185(5) Uani 0.626(6) 1 d D U P A 1
F18A F 0.4895(9) 0.4105(10) 0.5638(11) 0.191(6) Uani 0.576(15) 1 d . U P J 1
C30 C 0.6349(7) 0.2864(8) 0.0875(7) 0.121(3) Uani 1 1 d . U . . .
C31 C 0.9039(5) 0.3348(5) 0.3461(6) 0.114(3) Uani 1 1 d . U . . .
C32 C 0.7921(5) 0.3217(6) 0.2161(6) 0.111(3) Uani 1 1 d . U . . .
C33 C 0.2188(6) 0.1753(7) 0.3324(7) 0.167(4) Uani 1 1 d D U . . .
C34 C 0.8641(4) 0.3196(5) 0.3700(5) 0.111(3) Uani 1 1 d . U . . .
H34 H 0.843012 0.347722 0.380175 0.134 Uiso 1 1 calc R U . . .
C35 C 0.6570(5) 0.5539(5) 0.2044(6) 0.141(4) Uani 1 1 d . U . . .
H35A H 0.676593 0.586006 0.195601 0.211 Uiso 1 1 calc R U . . .
H35B H 0.670930 0.544345 0.245176 0.211 Uiso 1 1 calc R U . . .
H35C H 0.619751 0.564081 0.195589 0.211 Uiso 1 1 calc R U . . .
C36 C 0.9561(5) 0.4161(6) 0.3235(7) 0.135(3) Uani 1 1 d . U . . .
H36 H 0.987531 0.395310 0.327708 0.162 Uiso 1 1 calc R U . . .
F24A F 0.6190(6) 0.4938(7) 0.4365(7) 0.181(5) Uani 0.637(10) 1 d . U P D 1
C37 C 0.8750(5) 0.4384(5) 0.3243(6) 0.131(3) Uani 1 1 d . U . . .
H37 H 0.840716 0.436878 0.328386 0.157 Uiso 1 1 calc R U . . .
N12 N 0.9905(5) 0.1157(5) 0.2945(6) 0.153(3) Uani 1 1 d . U . . .
F8A F 0.2211(10) 0.3038(12) 0.1663(10) 0.225(7) Uani 0.59(2) 1 d D U P K 1
C38 C 0.9350(5) 0.2928(5) 0.3310(6) 0.121(3) Uani 1 1 d . U . . .
H38 H 0.960514 0.303152 0.312689 0.145 Uiso 1 1 calc R U . . .
C39 C 0.9281(5) 0.2353(5) 0.3430(7) 0.127(3) Uani 1 1 d . U . . .
C40 C 0.7383(5) 0.2463(6) 0.4404(6) 0.124(3) Uani 1 1 d . U . . .
F48A F 1.1398(7) 0.5481(8) 0.1508(10) 0.210(6) Uani 0.626(6) 1 d D U P A 1
C41 C 0.9500(6) 0.1420(6) 0.3051(7) 0.141(3) Uani 1 1 d . U . . .
H41 H 0.915850 0.126044 0.296742 0.169 Uiso 1 1 calc R U . . .
C42 C 0.8891(5) 0.2193(6) 0.3667(6) 0.122(3) Uani 1 1 d . U . . .
H42 H 0.884756 0.180514 0.374788 0.146 Uiso 1 1 calc R U . . .
C43 C 0.7591(6) 0.1832(7) 0.4438(7) 0.140(3) Uani 1 1 d D U . . .
C44 C 0.7576(5) 0.2344(5) 0.2412(6) 0.116(3) Uani 1 1 d . U . . .
C45 C 0.8986(5) 0.4841(5) 0.3084(7) 0.134(3) Uani 1 1 d . U . . .
H45 H 0.882714 0.520395 0.299459 0.161 Uiso 1 1 calc R U . . .
F39A F 0.8580(9) 0.5798(7) 0.0917(9) 0.192(6) Uani 0.626(6) 1 d D U P A 1
F17A F 0.5073(9) 0.3100(9) 0.5746(8) 0.193(6) Uani 0.576(15) 1 d D U P J 1
C46 C 0.2626(6) 0.2142(7) 0.3215(7) 0.137(3) Uani 1 1 d . U . . .
C47 C 0.3947(6) 0.3642(6) 0.4990(6) 0.138(3) Uani 1 1 d . U . . .
H47 H 0.395654 0.386397 0.531733 0.166 Uiso 1 1 calc R U . . .
C48 C 0.2821(7) 0.2926(7) 0.2632(7) 0.144(3) Uani 1 1 d . U . . .
C49 C 0.2927(8) 0.3770(7) 0.4716(8) 0.187(5) Uani 1 1 d D U . . .
F40A F 0.9422(9) 0.3348(9) 0.0872(10) 0.210(7) Uani 0.626(6) 1 d . U P A 1
F42A F 0.9744(8) 0.3183(8) 0.1801(11) 0.185(5) Uani 0.626(6) 1 d . U P A 1
C50 C 1.0171(6) 0.2027(6) 0.3364(7) 0.152(4) Uani 1 1 d . U . . .
H50 H 1.038077 0.234656 0.352414 0.183 Uiso 1 1 calc R U . . .
F7A F 0.3029(8) 0.3301(11) 0.1771(9) 0.194(6) Uani 0.59(2) 1 d D U P K 1
C51 C 0.9186(7) 0.6695(9) 0.3358(10) 0.207(5) Uani 1 1 d D U . . .
F15A F 0.3030(9) 0.4253(10) 0.5023(14) 0.204(7) Uani 0.503(16) 1 d D U P H 1
F10A F 0.2074(9) 0.1328(9) 0.2908(10) 0.187(6) Uani 0.559(14) 1 d D U P I 1
F54B F 0.9191(14) 0.6537(15) 0.3918(10) 0.237(8) Uani 0.374(6) 1 d D U P A 2
F26A F 0.7601(6) 0.5740(6) 0.3914(8) 0.169(5) Uani 0.637(10) 1 d . U P D 1
C10A C 0.9623(15) 0.4153(13) 0.1514(15) 0.148(4) Uani 0.626(6) 1 d D U P A 1
C12B C 0.914(4) 0.503(4) 0.153(4) 0.152(3) Uani 0.3 1 d . U P A 2
F36A F 0.8716(6) 0.3698(10) 0.2142(7) 0.170(5) Uani 0.580(11) 1 d D U P E 1
C1A C 0.7217(5) 0.4829(5) 0.1848(6) 0.136(4) Uani 1 1 d . U . . .
H1AA H 0.725060 0.449022 0.162938 0.204 Uiso 1 1 calc R U . . .
H1AB H 0.733959 0.474336 0.225903 0.204 Uiso 1 1 calc R U . . .
H1AC H 0.743007 0.513686 0.176272 0.204 Uiso 1 1 calc R U . . .
F13A F 0.2605(9) 0.3963(12) 0.4172(10) 0.209(7) Uani 0.503(16) 1 d D U P H 1
F45A F 1.1351(8) 0.3854(10) 0.3936(9) 0.252(6) Uani 0.626(6) 1 d D U P A 1
C52 C 0.6573(6) 0.4656(6) 0.0642(6) 0.150(5) Uani 1 1 d . U . . .
H52A H 0.690525 0.481606 0.061743 0.225 Uiso 1 1 calc R U . . .
H52B H 0.632598 0.462168 0.025626 0.225 Uiso 1 1 calc R U . . .
H52C H 0.663774 0.428000 0.082127 0.225 Uiso 1 1 calc R U . . .
F44A F 1.0759(6) 0.3341(9) 0.3296(9) 0.226(6) Uani 0.626(6) 1 d D U P A 1
F41A F 1.0239(8) 0.3527(7) 0.1290(9) 0.182(5) Uani 0.626(6) 1 d . U P A 1
C13A C 0.8571(10) 0.5204(9) 0.0937(11) 0.167(4) Uani 0.626(6) 1 d D U P A 1
F43A F 1.1573(7) 0.3403(9) 0.3240(9) 0.234(7) Uani 0.626(6) 1 d D U P A 1
C53 C 0.2459(6) 0.2534(7) 0.2749(7) 0.148(4) Uani 1 1 d . U . . .
H53 H 0.210318 0.253332 0.251499 0.177 Uiso 1 1 calc R U . . .
C54 C 0.7415(5) 0.4728(6) 0.3657(7) 0.141(3) Uani 1 1 d D U . . .
C55 C 0.6788(5) 0.2524(6) 0.4137(6) 0.143(5) Uani 1 1 d . U . . .
H55A H 0.668615 0.237575 0.374483 0.215 Uiso 1 1 calc R U . . .
H55B H 0.669060 0.292618 0.413040 0.215 Uiso 1 1 calc R U . . .
H55C H 0.660635 0.231027 0.436561 0.215 Uiso 1 1 calc R U . . .
F52B F 0.9202(14) 0.7278(9) 0.3356(17) 0.234(8) Uani 0.374(6) 1 d D U P A 2
C56 C 1.0323(6) 0.1525(6) 0.3144(8) 0.158(4) Uani 1 1 d . U . . .
H56 H 1.067023 0.144916 0.313359 0.189 Uiso 1 1 calc R U . . .
C57 C 0.6597(6) 0.4337(7) 0.3792(7) 0.149(3) Uani 1 1 d D U . . .
F12A F 0.2389(7) 0.1398(11) 0.3797(10) 0.191(6) Uani 0.559(14) 1 d D U P I 1
F37A F 0.8391(8) 0.4993(8) 0.0383(9) 0.202(5) Uani 0.626(6) 1 d D U P A 1
C58 C 0.9664(7) 0.6368(8) 0.3304(9) 0.184(4) Uani 1 1 d D U . . .
C59 C 0.7578(6) 0.2775(8) 0.4983(6) 0.168(5) Uani 1 1 d . U . . .
H59A H 0.739593 0.262422 0.524614 0.252 Uiso 1 1 calc R U . . .
H59B H 0.750439 0.318154 0.492394 0.252 Uiso 1 1 calc R U . . .
H59C H 0.795712 0.271630 0.514606 0.252 Uiso 1 1 calc R U . . .
C60 C 0.6269(6) 0.5666(6) 0.0763(7) 0.162(5) Uani 1 1 d . U . . .
H60A H 0.606414 0.588581 0.096212 0.242 Uiso 1 1 calc R U . . .
H60B H 0.608256 0.565840 0.035113 0.242 Uiso 1 1 calc R U . . .
H60C H 0.661396 0.584364 0.082503 0.242 Uiso 1 1 calc R U . . .
F46A F 1.1406(9) 0.4641(10) 0.1446(11) 0.236(6) Uani 0.626(6) 1 d D U P A 1
C8A C 1.1171(8) 0.3712(10) 0.3353(10) 0.216(5) Uani 0.626(6) 1 d D U P A 1
C5B C 1.1312(18) 0.489(2) 0.254(2) 0.188(4) Uani 0.374(6) 1 d D U P A 2
C61 C 0.7003(6) 0.4741(6) 0.3901(7) 0.155(4) Uani 1 1 d . U . . .
H61 H 0.699749 0.504217 0.415700 0.186 Uiso 1 1 calc R U . . .
F49A F 1.1517(8) 0.6568(11) 0.3694(9) 0.234(6) Uani 0.626(6) 1 d D U P A 1
C11A C 0.9185(16) 0.4416(19) 0.1157(15) 0.146(4) Uani 0.626(6) 1 d . U P A 1
H11A H 0.899114 0.424221 0.080728 0.175 Uiso 0.626(6) 1 calc R U P A 1
F50A F 1.1423(9) 0.6112(11) 0.4459(10) 0.248(6) Uani 0.626(6) 1 d D U P A 1
C7A C 1.1038(12) 0.4259(13) 0.3012(14) 0.195(5) Uani 0.626(6) 1 d D U P A 1
C6A C 1.1334(12) 0.4405(13) 0.2612(13) 0.190(4) Uani 0.626(6) 1 d D U P A 1
H6A H 1.164419 0.420098 0.262224 0.228 Uiso 0.626(6) 1 calc R U P A 1
C62 C 0.7237(7) 0.1456(7) 0.3912(8) 0.184(6) Uani 1 1 d . U . . .
H62A H 0.714201 0.168460 0.356051 0.276 Uiso 1 1 calc R U . . .
H62B H 0.691697 0.133268 0.399648 0.276 Uiso 1 1 calc R U . . .
H62C H 0.743750 0.112255 0.385852 0.276 Uiso 1 1 calc R U . . .
F47A F 1.2063(7) 0.5042(9) 0.2189(10) 0.225(5) Uani 0.626(6) 1 d D U P A 1
F31A F 0.7705(10) 0.1451(7) 0.1946(10) 0.173(5) Uani 0.598(12) 1 d . U P G 1
F9A F 0.2580(10) 0.3861(8) 0.2270(11) 0.215(7) Uani 0.59(2) 1 d D U P K 1
C63 C 0.7680(7) 0.1494(7) 0.4997(7) 0.190(6) Uani 1 1 d . U . . .
H63A H 0.795602 0.121074 0.502621 0.286 Uiso 1 1 calc R U . . .
H63B H 0.735336 0.130303 0.499567 0.286 Uiso 1 1 calc R U . . .
H63C H 0.778808 0.175391 0.532437 0.286 Uiso 1 1 calc R U . . .
F51A F 1.1097(7) 0.7060(10) 0.4204(13) 0.253(6) Uani 0.626(6) 1 d D U P A 1
C64 C 0.4416(6) 0.3448(6) 0.4917(7) 0.130(3) Uani 1 1 d . U . . .
C65 C 0.4949(8) 0.3578(9) 0.5386(9) 0.164(4) Uani 1 1 d D U . . .
C9A C 0.9755(15) 0.3556(13) 0.1351(17) 0.161(4) Uani 0.626(6) 1 d D U P A 1
C1B C 0.6098(10) 0.4537(15) 0.3963(17) 0.164(5) Uani 0.637(10) 1 d D U P D 1
C66 C 0.2622(6) 0.3348(7) 0.2016(9) 0.187(5) Uani 1 1 d D U . . .
C3A C 1.1197(11) 0.6511(9) 0.4045(13) 0.222(5) Uani 0.626(6) 1 d D U P A 1
C67 C 0.7562(8) 0.1694(7) 0.2372(10) 0.145(4) Uani 1 1 d . U . . .
F31B F 0.8053(10) 0.1460(9) 0.2375(15) 0.164(7) Uani 0.402(12) 1 d . U P G 2
F33B F 0.7288(15) 0.1385(11) 0.2589(14) 0.164(7) Uani 0.402(12) 1 d . U P G 2
F32B F 0.7278(13) 0.1571(10) 0.1733(13) 0.171(7) Uani 0.402(12) 1 d . U P G 2
F34B F 0.8728(7) 0.3275(10) 0.1885(12) 0.156(6) Uani 0.420(11) 1 d D U P E 2
F35B F 0.7889(13) 0.3691(11) 0.1302(11) 0.157(6) Uani 0.420(11) 1 d D U P E 2
F36B F 0.8406(9) 0.4056(7) 0.1981(10) 0.138(5) Uani 0.420(11) 1 d D U P E 2
F25B F 0.6526(11) 0.2318(11) 0.0773(11) 0.138(6) Uani 0.434(18) 1 d . U P B 2
F26B F 0.5835(10) 0.2888(15) 0.0530(9) 0.149(6) Uani 0.434(18) 1 d . U P B 2
F27B F 0.6616(13) 0.3197(13) 0.0686(13) 0.143(6) Uani 0.434(18) 1 d . U P B 2
F7B F 0.2799(14) 0.2991(14) 0.1668(12) 0.212(8) Uani 0.41(2) 1 d D U P K 2
F8B F 0.2083(7) 0.3354(14) 0.1917(15) 0.204(8) Uani 0.41(2) 1 d D U P K 2
F9B F 0.2860(13) 0.3869(10) 0.2122(15) 0.207(8) Uani 0.41(2) 1 d D U P K 2
F10B F 0.1691(8) 0.1907(14) 0.2978(12) 0.180(7) Uani 0.441(14) 1 d D U P I 2
F12B F 0.2156(9) 0.1891(13) 0.3870(9) 0.178(6) Uani 0.441(14) 1 d D U P I 2
F11B F 0.2299(11) 0.1195(8) 0.3273(16) 0.186(7) Uani 0.441(14) 1 d D U P I 2
F13B F 0.2817(12) 0.4255(10) 0.4391(14) 0.229(7) Uani 0.497(16) 1 d D U P H 2
F14B F 0.2524(8) 0.3385(11) 0.4561(14) 0.190(7) Uani 0.497(16) 1 d D U P H 2
F15B F 0.3063(8) 0.3817(14) 0.5322(9) 0.201(7) Uani 0.497(16) 1 d D U P H 2
F17B F 0.5333(12) 0.3317(15) 0.5482(15) 0.186(7) Uani 0.424(15) 1 d . U P J 2
F16B F 0.5161(11) 0.4081(15) 0.5077(13) 0.188(7) Uani 0.424(15) 1 d . U P J 2
F18B F 0.4934(12) 0.3767(15) 0.5891(12) 0.174(7) Uani 0.424(15) 1 d . U P J 2
C1C C 0.6335(14) 0.4227(14) 0.4290(11) 0.163(5) Uani 0.363(10) 1 d D U P D 2
F20B F 0.6179(12) 0.3688(12) 0.4403(13) 0.164(7) Uani 0.363(10) 1 d D U P D 2
F19B F 0.5843(13) 0.4466(18) 0.4032(19) 0.175(6) Uani 0.363(10) 1 d D U P D 2
F21B F 0.6495(11) 0.4489(14) 0.4822(13) 0.187(6) Uani 0.363(10) 1 d D U P D 2
C2B C 0.7919(17) 0.504(3) 0.405(2) 0.157(5) Uani 0.363(10) 1 d D U P D 2
F28B F 0.8377(13) 0.4755(14) 0.4311(15) 0.178(8) Uani 0.363(10) 1 d . U P D 2
F29B F 0.8095(16) 0.5330(17) 0.361(2) 0.167(6) Uani 0.363(10) 1 d . U P D 2
F30B F 0.7838(11) 0.5454(13) 0.4351(14) 0.170(6) Uani 0.363(10) 1 d . U P D 2
C4A C 1.1529(9) 0.5032(12) 0.1886(11) 0.201(5) Uani 0.626(6) 1 d D U P A 1
Dy3B Dy 1.0153(4) 0.5210(5) 0.2776(5) 0.140(3) Uani 0.374(6) 1 d . U P A 2
O6B O 0.9351(14) 0.5226(15) 0.1987(14) 0.129(4) Uani 0.374(6) 1 d . U P A 2
O5B O 1.0057(16) 0.4385(17) 0.2263(15) 0.150(5) Uani 0.374(6) 1 d . U P A 2
F53A F 0.8822(8) 0.6378(7) 0.3388(9) 0.207(6) Uani 0.626(6) 1 d D U P A 1
O4B O 1.0664(17) 0.4582(19) 0.3374(18) 0.194(5) Uani 0.374(6) 1 d D U P A 2
O3B O 1.0923(14) 0.5187(16) 0.2549(17) 0.182(5) Uani 0.374(6) 1 d D U P A 2
F41B F 0.8308(12) 0.5377(12) 0.1398(10) 0.183(6) Uani 0.374(6) 1 d D U P A 2
F47B F 1.1684(12) 0.5433(10) 0.1955(14) 0.205(6) Uani 0.374(6) 1 d D U P A 2
F42B F 0.8635(15) 0.5618(12) 0.0688(13) 0.186(7) Uani 0.374(6) 1 d D U P A 2
F38B F 0.9619(15) 0.3236(14) 0.1256(19) 0.172(6) Uani 0.374(6) 1 d D U P A 2
F39B F 0.9972(13) 0.3204(14) 0.2176(14) 0.178(7) Uani 0.374(6) 1 d D U P A 2
F54A F 0.9336(8) 0.7091(9) 0.3818(7) 0.229(6) Uani 0.626(6) 1 d D U P A 1
C10B C 0.978(3) 0.416(2) 0.177(3) 0.150(4) Uani 0.374(6) 1 d D U P A 2
C12A C 0.9031(14) 0.4937(15) 0.1318(13) 0.143(3) Uani 0.7 1 d . U P A 1
F45B F 1.1398(14) 0.3979(17) 0.4366(15) 0.270(10) Uani 0.374(6) 1 d D U P A 2
F44B F 1.0772(11) 0.3492(15) 0.3733(15) 0.227(7) Uani 0.374(6) 1 d D U P A 2
F37B F 1.0429(13) 0.3467(12) 0.1721(14) 0.171(6) Uani 0.374(6) 1 d . U P A 2
C13B C 0.8572(12) 0.5160(12) 0.1026(12) 0.165(4) Uani 0.374(6) 1 d D U P A 2
F43B F 1.1597(12) 0.3452(17) 0.3701(15) 0.238(8) Uani 0.374(6) 1 d D U P A 2
F52A F 0.9048(7) 0.7052(7) 0.2863(7) 0.215(6) Uani 0.626(6) 1 d D U P A 1
F40B F 0.8214(13) 0.4795(10) 0.0656(12) 0.189(7) Uani 0.374(6) 1 d D U P A 2
F46B F 1.1784(12) 0.4515(11) 0.1794(13) 0.211(6) Uani 0.374(6) 1 d D U P A 2
C8B C 1.1214(13) 0.3815(15) 0.3786(15) 0.225(6) Uani 0.374(6) 1 d D U P A 2
F49B F 1.1631(13) 0.6098(13) 0.4027(19) 0.237(7) Uani 0.374(6) 1 d D U P A 2
C11B C 0.928(3) 0.440(3) 0.135(3) 0.148(4) Uani 0.374(6) 1 d . U P A 2
H11B H 0.907024 0.419925 0.101852 0.178 Uiso 0.374(6) 1 calc R U P A 2
F50B F 1.1277(15) 0.6941(14) 0.3718(15) 0.229(7) Uani 0.374(6) 1 d D U P A 2
C68 C 1.0194(8) 0.6546(9) 0.3615(9) 0.202(4) Uani 1 1 d D U . . .
H68 H 1.024548 0.683663 0.389617 0.242 Uiso 0.5 1 calc R U P L 1
H68A H 1.025404 0.693390 0.372100 0.242 Uiso 0.5 1 calc R U P M 2
C7B C 1.103(2) 0.427(2) 0.333(2) 0.205(5) Uani 0.374(6) 1 d D U P A 2
C6B C 1.136(2) 0.443(2) 0.296(2) 0.194(5) Uani 0.374(6) 1 d D U P A 2
H6B H 1.166430 0.420441 0.301554 0.232 Uiso 0.374(6) 1 calc R U P A 2
C69B C 1.0641(17) 0.6288(16) 0.350(2) 0.202(4) Uani 0.5 1 d D U P A 1
F48B F 1.2130(13) 0.4871(15) 0.2669(12) 0.263(9) Uani 0.374(6) 1 d D U P A 2
F51B F 1.1245(14) 0.6601(19) 0.4562(13) 0.233(7) Uani 0.374(6) 1 d D U P A 2
C9B C 0.995(2) 0.3550(18) 0.1705(16) 0.158(4) Uani 0.374(6) 1 d D U P A 2
C3B C 1.1208(12) 0.6447(12) 0.4001(13) 0.221(5) Uani 0.374(6) 1 d D U P A 2
C5A C 1.1152(11) 0.4869(13) 0.2193(14) 0.186(4) Uani 0.626(6) 1 d D U P A 1
C4B C 1.1683(11) 0.4891(12) 0.2190(13) 0.202(5) Uani 0.374(6) 1 d D U P A 2
F24B F 0.6059(10) 0.1640(12) 0.2748(16) 0.140(6) Uani 0.305(11) 1 d D U P C 2
F23B F 0.5520(13) 0.2231(12) 0.2883(14) 0.130(6) Uani 0.305(11) 1 d D U P C 2
F22B F 0.5428(13) 0.1739(14) 0.2046(13) 0.141(6) Uani 0.305(11) 1 d D U P C 2
O16A O 0.833(3) 0.141(2) 0.413(5) 0.145(8) Uani 0.1 1 d D U P F 1
N10A N 0.801(3) 0.1831(7) 0.412(4) 0.135(4) Uani 0.1 1 d D U P F 1
O2A O 1.0706(15) 0.5777(16) 0.3464(14) 0.190(5) Uani 0.5 1 d . U P A 2
C69A C 1.0629(19) 0.616(2) 0.377(2) 0.204(4) Uani 0.5 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0189 0.0097 '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 -14.8332 10.5214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0767 0.0568 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0327 0.0192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0521 0.0344 '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
O7 Dy1 O18 74.8(2) . . ?
O17 Dy1 O7 72.1(2) . . ?
O17 Dy1 O18 72.2(2) . . ?
O17 Dy1 O9 149.3(2) . . ?
O17 Dy1 O14 76.1(2) . . ?
O3 Dy1 O7 147.3(2) . . ?
O3 Dy1 O17 100.4(2) . . ?
O3 Dy1 O18 72.6(3) . . ?
O3 Dy1 O9 72.9(3) . . ?
O3 Dy1 O14 77.3(3) . . ?
O8 Dy1 O7 71.7(2) . . ?
O8 Dy1 O17 93.6(2) . . ?
O8 Dy1 O18 146.3(3) . . ?
O8 Dy1 O3 141.0(3) . . ?
O8 Dy1 O9 76.6(3) . . ?
O8 Dy1 O14 71.1(3) . . ?
O9 Dy1 O7 129.1(3) . . ?
O9 Dy1 O18 130.1(2) . . ?
O9 Dy1 O14 73.2(2) . . ?
O13 Dy1 O7 71.9(2) . . ?
O13 Dy1 O17 133.7(2) . . ?
O13 Dy1 O18 71.1(2) . . ?
O13 Dy1 O3 94.5(2) . . ?
O13 Dy1 O8 101.6(2) . . ?
O13 Dy1 O9 77.0(2) . . ?
O13 Dy1 O14 150.2(3) . . ?
O14 Dy1 O7 128.4(3) . . ?
O14 Dy1 O18 130.7(3) . . ?
O4 Dy2 O5 82.5(3) . . ?
O4 Dy2 O10 142.4(2) . . ?
O4 Dy2 N1 74.5(3) . 4_566 ?
O4 Dy2 N3 72.5(3) . . ?
O5 Dy2 O10 70.2(3) . . ?
O5 Dy2 N1 72.6(3) . 4_566 ?
O5 Dy2 N3 79.4(3) . . ?
O6 Dy2 O4 121.8(3) . . ?
O6 Dy2 O5 138.2(3) . . ?
O6 Dy2 O10 71.1(3) . . ?
O6 Dy2 O12 75.8(3) . . ?
O6 Dy2 N1 142.4(3) . 4_566 ?
O6 Dy2 N3 77.3(3) . . ?
O10 Dy2 N1 118.6(3) . 4_566 ?
O10 Dy2 N3 77.4(3) . . ?
O11 Dy2 O4 139.0(3) . . ?
O11 Dy2 O5 111.3(3) . . ?
O11 Dy2 O6 73.9(3) . . ?
O11 Dy2 O10 76.7(3) . . ?
O11 Dy2 O12 77.8(3) . . ?
O11 Dy2 N1 73.7(3) . 4_566 ?
O11 Dy2 N3 146.1(3) . . ?
O12 Dy2 O4 71.4(3) . . ?
O12 Dy2 O5 145.8(3) . . ?
O12 Dy2 O10 142.6(3) . . ?
O12 Dy2 N1 79.1(3) . 4_566 ?
O12 Dy2 N3 112.0(3) . . ?
N3 Dy2 N1 138.9(3) . 4_566 ?
O6A Dy3A O1 85.7(6) . . ?
O6A Dy3A O5A 70.0(8) . . ?
O6A Dy3A N11 85.7(6) . . ?
O6A Dy3A O4A 135.8(9) . . ?
O6A Dy3A O3A 107.8(8) . . ?
O6A Dy3A N12 77.0(6) . 2_755 ?
O1 Dy3A O5A 144.5(8) . . ?
O1 Dy3A N11 70.5(4) . . ?
O5A Dy3A N11 81.8(7) . . ?
O2B Dy3A O6A 146.0(11) . . ?
O2B Dy3A O1 68.8(10) . . ?
O2B Dy3A O5A 142.4(12) . . ?
O2B Dy3A N11 105.3(8) . . ?
O2B Dy3A O4A 78.1(11) . . ?
O2B Dy3A O3A 81.6(10) . . ?
O2B Dy3A N12 75.3(9) . 2_755 ?
O4A Dy3A O1 122.9(6) . . ?
O4A Dy3A O5A 68.0(9) . . ?
O4A Dy3A N11 75.5(6) . . ?
O3A Dy3A O1 140.5(6) . . ?
O3A Dy3A O5A 73.5(9) . . ?
O3A Dy3A N11 145.2(6) . . ?
O3A Dy3A O4A 72.7(7) . . ?
O3A Dy3A N12 71.7(6) . 2_755 ?
N12 Dy3A O1 75.9(4) 2_755 . ?
N12 Dy3A O5A 120.7(7) 2_755 . ?
N12 Dy3A N11 143.1(5) 2_755 . ?
N12 Dy3A O4A 138.0(7) 2_755 . ?
C10 O7 Dy1 133.0(7) . . ?
C13 O17 Dy1 132.6(7) . . ?
C44 O18 Dy1 131.7(8) . . ?
N9 O3 Dy1 136.7(7) . . ?
C64 O4 Dy2 134.7(8) . . ?
C6 O5 Dy2 137.3(8) . . ?
C48 O6 Dy2 132.5(9) . . ?
N4 O8 Dy1 138.4(6) . . ?
C54 O9 Dy1 134.2(7) . . ?
C20 O10 Dy2 135.6(9) . . ?
C46 O11 Dy2 135.9(10) . . ?
C24 O12 Dy2 134.7(9) . . ?
C32 O13 Dy1 133.0(7) . . ?
C11 N1 Dy2 125.5(7) . 4_565 ?
C11 N1 C22 105.6(10) . . ?
C22 N1 Dy2 128.4(8) . 4_565 ?
C12 N2 C4 126.2(10) . . ?
C18 N2 C4 128.0(9) . . ?
C18 N2 C12 105.8(9) . . ?
C12 N3 Dy2 126.3(7) . . ?
C12 N3 C21 106.4(9) . . ?
C21 N3 Dy2 125.6(7) . . ?
C57 O14 Dy1 132.4(8) . . ?
O8 N4 C9 129.3(9) . . ?
O8 N4 C25 120.1(10) . . ?
C9 N4 C25 109.8(10) . . ?
C12A O6A Dy3A 138(2) . . ?
C11 N5 C14 127.4(10) . . ?
C11 N5 C15 104.9(10) . . ?
C15 N5 C14 127.7(10) . . ?
N5 C14 C8 120.9(10) . . ?
C2 C14 N5 119.5(10) . . ?
C2 C14 C8 119.6(11) . . ?
C36 N6 C31 125.8(10) . . ?
C36 N6 C37 106.2(10) . . ?
C37 N6 C31 127.9(10) . . ?
C3 C1 C8 120.4(10) . . ?
C3 C1 C9 124.5(11) . . ?
C8 C1 C9 115.0(10) . . ?
C14 C2 H2 120.1 . . ?
C4 C2 C14 119.8(11) . . ?
C4 C2 H2 120.1 . . ?
C1 C3 H3 120.7 . . ?
C1 C3 C4 118.5(11) . . ?
C4 C3 H3 120.7 . . ?
C41 N7 C39 127.5(11) . . ?
C41 N7 C50 107.8(11) . . ?
C50 N7 C39 124.6(12) . . ?
C9 N8 O15 128.1(12) . . ?
C9 N8 C16 117.8(12) . . ?
O15 N8 C16 113.5(10) . . ?
C2 C4 N2 119.0(10) . . ?
C2 C4 C3 121.7(10) . . ?
C3 C4 N2 119.2(10) . . ?
C58 O1 Dy3A 140.9(10) . . ?
C58 O1 Dy3B 132.7(11) . . ?
C10 C5 H5 118.4 . . ?
C13 C5 H5 118.4 . . ?
C13 C5 C10 123.2(11) . . ?
O3 N9 C19 124.2(10) . . ?
O3 N9 C40 119.0(10) . . ?
C19 N9 C40 116.3(11) . . ?
O5 C6 C17 126.9(12) . . ?
O5 C6 C29 114.4(12) . . ?
C17 C6 C29 118.6(12) . . ?
F2 C7 F3 104.7(15) . . ?
F2 C7 F1 106.9(14) . . ?
F2 C7 C20 112.6(12) . . ?
F3 C7 F1 105.5(13) . . ?
F3 C7 C20 111.7(13) . . ?
F1 C7 C20 114.7(15) . . ?
C14 C8 H8 120.1 . . ?
C1 C8 C14 119.9(11) . . ?
C1 C8 H8 120.1 . . ?
N4 C9 C1 121.7(10) . . ?
N8 C9 N4 108.2(12) . . ?
N8 C9 C1 129.9(12) . . ?
O7 C10 C5 125.6(11) . . ?
O7 C10 C30 117.4(12) . . ?
C5 C10 C30 117.0(12) . . ?
N1 C11 N5 112.6(10) . . ?
N1 C11 H11 123.7 . . ?
N5 C11 H11 123.7 . . ?
C10A O5A Dy3A 132(2) . . ?
C19 N10 C43 111.7(12) . . ?
O16 N10 C19 124.4(12) . . ?
O16 N10 C43 123.0(12) . . ?
N2 C12 H12 124.4 . . ?
N3 C12 N2 111.3(10) . . ?
N3 C12 H12 124.4 . . ?
O17 C13 C5 127.8(11) . . ?
O17 C13 C23 114.9(12) . . ?
C5 C13 C23 117.3(12) . . ?
C36 N11 Dy3A 126.1(9) . . ?
C36 N11 C45 104.7(10) . . ?
C36 N11 Dy3B 121.2(9) . . ?
C45 N11 Dy3A 126.3(9) . . ?
C45 N11 Dy3B 133.9(9) . . ?
N5 C15 H15 125.3 . . ?
C22 C15 N5 109.4(10) . . ?
C22 C15 H15 125.3 . . ?
N8 C16 C25 95.8(10) . . ?
N8 C16 C60 111.3(11) . . ?
C52 C16 N8 108.7(11) . . ?
C52 C16 C25 115.1(11) . . ?
C52 C16 C60 112.0(12) . . ?
C60 C16 C25 112.9(12) . . ?
C6 C17 H17 119.5 . . ?
C20 C17 C6 121.1(12) . . ?
C20 C17 H17 119.5 . . ?
C69B O2B Dy3A 138(4) . . ?
N2 C18 H18 126.6 . . ?
C21 C18 N2 106.8(10) . . ?
C21 C18 H18 126.6 . . ?
N9 C19 N10 104.2(11) . . ?
N9 C19 C27 130.3(12) . . ?
N9 C19 N10A 102.0(19) . . ?
N10 C19 C27 125.5(12) . . ?
C27 C19 N10A 123.3(14) . . ?
O10 C20 C7 114.6(14) . . ?
O10 C20 C17 127.0(13) . . ?
C17 C20 C7 118.4(14) . . ?
F25A C2A F26A 103(3) . . ?
F25A C2A C54 113(3) . . ?
F27A C2A F25A 107(3) . . ?
F27A C2A F26A 112(3) . . ?
F27A C2A C54 107(3) . . ?
F26A C2A C54 114(2) . . ?
N3 C21 H21 125.1 . . ?
C18 C21 N3 109.8(11) . . ?
C18 C21 H21 125.1 . . ?
N1 C22 H22 126.3 . . ?
C15 C22 N1 107.5(11) . . ?
C15 C22 H22 126.3 . . ?
F21A C23 F20A 107.0(14) . . ?
F21A C23 F19A 104.4(15) . . ?
F21A C23 C13 116.0(13) . . ?
F20A C23 C13 111.3(12) . . ?
F19A C23 F20A 103.3(14) . . ?
F19A C23 C13 113.8(13) . . ?
F24B C23 C13 108.5(16) . . ?
F23B C23 C13 115.5(17) . . ?
F23B C23 F24B 100(2) . . ?
F23B C23 F22B 116(2) . . ?
F22B C23 C13 117.6(19) . . ?
F22B C23 F24B 95(2) . . ?
O12 C24 C47 128.3(14) . . ?
O12 C24 C49 113.9(14) . . ?
C47 C24 C49 117.9(14) . . ?
N4 C25 C16 100.6(10) . . ?
N4 C25 C1A 107.8(9) . . ?
C35 C25 N4 105.3(9) . . ?
C35 C25 C16 117.9(11) . . ?
C35 C25 C1A 109.5(12) . . ?
C1A C25 C16 114.5(11) . . ?
C7A O4A Dy3A 135.4(19) . . ?
C5A O3A Dy3A 134.1(17) . . ?
C32 C26 H26 119.4 . . ?
C32 C26 C44 121.2(12) . . ?
C44 C26 H26 119.4 . . ?
C34 C27 C19 119.0(11) . . ?
C42 C27 C19 120.5(12) . . ?
C42 C27 C34 120.5(11) . . ?
F35A C28 F34A 98.9(16) . . ?
F35A C28 C32 115.7(15) . . ?
F35A C28 F36A 113.1(16) . . ?
F34A C28 C32 111.7(11) . . ?
F36A C28 F34A 106.6(14) . . ?
F36A C28 C32 110.0(12) . . ?
F34B C28 C32 112.0(14) . . ?
F34B C28 F35B 131(2) . . ?
F34B C28 F36B 98.6(16) . . ?
F35B C28 C32 105.9(19) . . ?
F35B C28 F36B 94.3(18) . . ?
F36B C28 C32 112.5(12) . . ?
F5 C29 F6 101.8(13) . . ?
F5 C29 C6 110.9(11) . . ?
F6 C29 C6 111.7(13) . . ?
F4 C29 F5 110.0(14) . . ?
F4 C29 F6 105.8(13) . . ?
F4 C29 C6 115.7(14) . . ?
F30A C30 C10 108.5(14) . . ?
F30A C30 F29A 103.7(17) . . ?
F29A C30 C10 105.9(14) . . ?
F28A C30 F30A 108.8(18) . . ?
F28A C30 C10 119.4(16) . . ?
F28A C30 F29A 109.3(17) . . ?
F25B C30 C10 109.1(16) . . ?
F26B C30 C10 111.6(15) . . ?
F26B C30 F25B 104.6(19) . . ?
F27B C30 C10 117(2) . . ?
F27B C30 F25B 105(2) . . ?
F27B C30 F26B 109(2) . . ?
C34 C31 N6 120.5(11) . . ?
C34 C31 C38 120.4(11) . . ?
C38 C31 N6 119.0(11) . . ?
O13 C32 C26 129.3(11) . . ?
O13 C32 C28 113.4(11) . . ?
C26 C32 C28 117.3(11) . . ?
F11A C33 C46 117.4(17) . . ?
F11A C33 F10A 108.3(18) . . ?
F11A C33 F12A 112.6(19) . . ?
F10A C33 C46 107.9(16) . . ?
F10A C33 F12A 96.9(17) . . ?
F12A C33 C46 111.6(14) . . ?
F10B C33 C46 111.5(19) . . ?
F10B C33 F12B 102(2) . . ?
F12B C33 C46 106.6(15) . . ?
F11B C33 C46 110.8(17) . . ?
F11B C33 F10B 113(2) . . ?
F11B C33 F12B 113(2) . . ?
C27 C34 H34 120.7 . . ?
C31 C34 C27 118.6(11) . . ?
C31 C34 H34 120.7 . . ?
C25 C35 H35A 109.5 . . ?
C25 C35 H35B 109.5 . . ?
C25 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 H36 124.1 . . ?
N11 C36 N6 111.8(11) . . ?
N11 C36 H36 124.1 . . ?
N6 C37 H37 126.9 . . ?
C45 C37 N6 106.3(11) . . ?
C45 C37 H37 126.9 . . ?
Dy3A N12 Dy3B 10.1(4) 2_745 2_745 ?
C41 N12 Dy3A 131.2(10) . 2_745 ?
C41 N12 C56 104.8(12) . . ?
C41 N12 Dy3B 126.2(11) . 2_745 ?
C56 N12 Dy3A 123.9(9) . 2_745 ?
C56 N12 Dy3B 127.2(10) . 2_745 ?
C31 C38 H38 120.1 . . ?
C39 C38 C31 119.7(11) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 N7 117.5(11) . . ?
C42 C39 N7 121.9(12) . . ?
C42 C39 C38 120.7(11) . . ?
N9 C40 C43 98.6(10) . . ?
N9 C40 C55 112.4(11) . . ?
N9 C40 C59 106.2(11) . . ?
C55 C40 C43 114.4(13) . . ?
C55 C40 C59 111.7(13) . . ?
C59 C40 C43 112.5(13) . . ?
N7 C41 H41 123.6 . . ?
N12 C41 N7 112.7(13) . . ?
N12 C41 H41 123.6 . . ?
C27 C42 H42 120.0 . . ?
C39 C42 C27 119.9(12) . . ?
C39 C42 H42 120.0 . . ?
N10 C43 C40 100.3(12) . . ?
N10 C43 C62 108.9(13) . . ?
N10 C43 C63 107.3(13) . . ?
C40 C43 C62 111.2(13) . . ?
C63 C43 C40 119.5(14) . . ?
C63 C43 C62 108.8(14) . . ?
N10A C43 C40 105.8(14) . . ?
N10A C43 C62 86(3) . . ?
N10A C43 C63 120(3) . . ?
O18 C44 C26 128.4(12) . . ?
O18 C44 C67 113.6(13) . . ?
C26 C44 C67 118.0(13) . . ?
N11 C45 H45 124.5 . . ?
C37 C45 N11 111.0(11) . . ?
C37 C45 H45 124.5 . . ?
O11 C46 C33 115.9(15) . . ?
O11 C46 C53 127.7(14) . . ?
C53 C46 C33 116.2(14) . . ?
C24 C47 H47 119.2 . . ?
C64 C47 C24 121.5(14) . . ?
C64 C47 H47 119.2 . . ?
O6 C48 C53 128.9(15) . . ?
O6 C48 C66 111.8(13) . . ?
C53 C48 C66 119.3(14) . . ?
F14A C49 C24 100.5(18) . . ?
F14A C49 F13A 111(2) . . ?
F15A C49 F14A 126(2) . . ?
F15A C49 C24 111.2(16) . . ?
F15A C49 F13A 102(2) . . ?
F13A C49 C24 104.9(16) . . ?
F13B C49 C24 103.9(18) . . ?
F13B C49 F15B 119(2) . . ?
F14B C49 C24 111.1(17) . . ?
F14B C49 F13B 112(2) . . ?
F14B C49 F15B 106(2) . . ?
F15B C49 C24 104.6(16) . . ?
N7 C50 H50 128.5 . . ?
C56 C50 N7 103.1(13) . . ?
C56 C50 H50 128.5 . . ?
F53B C51 F54B 105.1(13) . . ?
F53B C51 C58 118(2) . . ?
F54B C51 C58 100(2) . . ?
F52B C51 F53B 107.4(13) . . ?
F52B C51 F54B 105.9(13) . . ?
F52B C51 C58 119(2) . . ?
F53A C51 C58 113(2) . . ?
F53A C51 F54A 112.7(18) . . ?
F53A C51 F52A 113.2(17) . . ?
F54A C51 C58 110.7(18) . . ?
F54A C51 F52A 103.0(15) . . ?
F52A C51 C58 103.7(18) . . ?
O5A C10A C11A 130(3) . . ?
O5A C10A C9A 112(3) . . ?
C11A C10A C9A 118(3) . . ?
O6B C12B C13B 133(8) . . ?
O6B C12B C11B 123(8) . . ?
C11B C12B C13B 101(4) . . ?
C25 C1A H1AA 109.5 . . ?
C25 C1A H1AB 109.5 . . ?
C25 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C16 C52 H52A 109.5 . . ?
C16 C52 H52B 109.5 . . ?
C16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F38A C13A F39A 96.4(18) . . ?
F38A C13A C12A 114(2) . . ?
F39A C13A C12A 116(2) . . ?
F37A C13A F38A 102(2) . . ?
F37A C13A F39A 109(2) . . ?
F37A C13A C12A 117(2) . . ?
C46 C53 H53 119.7 . . ?
C48 C53 C46 120.6(14) . . ?
C48 C53 H53 119.7 . . ?
O9 C54 C2A 114.1(17) . . ?
O9 C54 C61 126.8(12) . . ?
O9 C54 C2B 116(3) . . ?
C61 C54 C2A 118.8(18) . . ?
C61 C54 C2B 111(3) . . ?
C40 C55 H55A 109.5 . . ?
C40 C55 H55B 109.5 . . ?
C40 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 C50 111.6(13) . . ?
N12 C56 H56 124.2 . . ?
C50 C56 H56 124.2 . . ?
O14 C57 C61 128.7(12) . . ?
O14 C57 C1B 115.5(16) . . ?
O14 C57 C1C 108.4(16) . . ?
C61 C57 C1B 114.1(17) . . ?
C61 C57 C1C 116.9(16) . . ?
O1 C58 C51 117.3(17) . . ?
O1 C58 C68 121.7(17) . . ?
C68 C58 C51 120.9(18) . . ?
C40 C59 H59A 109.5 . . ?
C40 C59 H59B 109.5 . . ?
C40 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C60 H60A 109.5 . . ?
C16 C60 H60B 109.5 . . ?
C16 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F45A C8A C7A 108(2) . . ?
F44A C8A F45A 106.1(13) . . ?
F44A C8A F43A 106.5(13) . . ?
F44A C8A C7A 116(2) . . ?
F43A C8A F45A 106.1(13) . . ?
F43A C8A C7A 113.8(19) . . ?
O3B C5B C6B 107(4) . . ?
O3B C5B C4B 135(4) . . ?
C6B C5B C4B 118(3) . . ?
C54 C61 C57 124.3(13) . . ?
C54 C61 H61 117.9 . . ?
C57 C61 H61 117.9 . . ?
C10A C11A H11A 120.5 . . ?
C10A C11A C12A 119(3) . . ?
C12A C11A H11A 120.5 . . ?
O4A C7A C8A 116(2) . . ?
O4A C7A C6A 126(2) . . ?
C6A C7A C8A 119(2) . . ?
C7A C6A H6A 119.9 . . ?
C7A C6A C5A 120(2) . . ?
C5A C6A H6A 119.9 . . ?
C43 C62 H62A 109.5 . . ?
C43 C62 H62B 109.5 . . ?
C43 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C43 C63 H63A 109.5 . . ?
C43 C63 H63B 109.5 . . ?
C43 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C64 C47 127.0(13) . . ?
O4 C64 C65 113.1(14) . . ?
C47 C64 C65 119.8(15) . . ?
F16A C65 F18A 105(2) . . ?
F16A C65 F17A 107(2) . . ?
F16A C65 C64 113.2(18) . . ?
F18A C65 C64 107.6(18) . . ?
F17A C65 F18A 118(2) . . ?
F17A C65 C64 107.1(17) . . ?
C64 C65 F16B 99.8(16) . . ?
F17B C65 C64 127(2) . . ?
F17B C65 F16B 94(3) . . ?
F17B C65 F18B 105(3) . . ?
F18B C65 C64 118(2) . . ?
F18B C65 F16B 108(2) . . ?
F40A C9A F42A 107(3) . . ?
F40A C9A C10A 115(3) . . ?
F40A C9A F41A 107(3) . . ?
F42A C9A C10A 108(3) . . ?
F41A C9A F42A 107(3) . . ?
F41A C9A C10A 112(3) . . ?
F23A C1B C57 101(2) . . ?
F22A C1B F23A 108(2) . . ?
F22A C1B F24A 112(2) . . ?
F22A C1B C57 120(3) . . ?
F24A C1B F23A 98(3) . . ?
F24A C1B C57 115(2) . . ?
F8A C66 C48 102.7(16) . . ?
F8A C66 F7A 105.4(17) . . ?
F7A C66 C48 104.4(15) . . ?
F9A C66 F8A 126.1(19) . . ?
F9A C66 C48 98.9(17) . . ?
F9A C66 F7A 116.1(17) . . ?
F7B C66 C48 96(2) . . ?
F7B C66 F8B 115.4(12) . . ?
F8B C66 C48 101.0(18) . . ?
F9B C66 C48 110(2) . . ?
F9B C66 F7B 116.0(13) . . ?
F9B C66 F8B 114.9(12) . . ?
F49A C3A F51A 106.6(13) . . ?
F49A C3A C69B 96(2) . . ?
F50A C3A F49A 107.7(14) . . ?
F50A C3A F51A 120(3) . . ?
F50A C3A C69B 116(2) . . ?
F51A C3A C69B 107(2) . . ?
F32A C67 F33A 102.7(19) . . ?
F32A C67 C44 110.7(16) . . ?
F33A C67 C44 111.7(15) . . ?
C44 C67 F32B 104.2(17) . . ?
F31A C67 F32A 111.2(18) . . ?
F31A C67 F33A 101.0(19) . . ?
F31A C67 C44 118.0(18) . . ?
F31B C67 C44 112.4(18) . . ?
F31B C67 F32B 96(2) . . ?
F33B C67 C44 124(2) . . ?
F33B C67 F31B 115(2) . . ?
F33B C67 F32B 98(2) . . ?
F20B C1C C57 122(2) . . ?
F20B C1C F19B 99(3) . . ?
F19B C1C C57 99(2) . . ?
F21B C1C C57 124(2) . . ?
F21B C1C F20B 104(2) . . ?
F21B C1C F19B 103(3) . . ?
F28B C2B C54 122(5) . . ?
F28B C2B F29B 98(4) . . ?
F29B C2B C54 100(3) . . ?
F30B C2B C54 117(4) . . ?
F30B C2B F28B 112(3) . . ?
F30B C2B F29B 103(5) . . ?
F48A C4A F46A 92.0(18) . . ?
F48A C4A F47A 111(2) . . ?
F48A C4A C5A 118(2) . . ?
F46A C4A F47A 113(2) . . ?
F46A C4A C5A 101(2) . . ?
F47A C4A C5A 119(2) . . ?
O1 Dy3B N12 69.3(4) . 2_755 ?
N11 Dy3B O1 74.3(5) . . ?
N11 Dy3B N12 132.1(6) . 2_755 ?
N11 Dy3B O6B 72.2(9) . . ?
O6B Dy3B O1 71.8(9) . . ?
O5B Dy3B O1 136.9(12) . . ?
O5B Dy3B N11 76.8(11) . . ?
O5B Dy3B O6B 69.3(13) . . ?
O5B Dy3B O3B 78.9(15) . . ?
O5B Dy3B O2A 146.7(15) . . ?
O4B Dy3B O1 129.3(11) . . ?
O4B Dy3B N11 80.5(12) . . ?
O4B Dy3B O6B 139.0(16) . . ?
O4B Dy3B O5B 75.1(16) . . ?
O4B Dy3B O3B 74.0(14) . . ?
O4B Dy3B O2A 76.9(15) . . ?
O3B Dy3B O1 136.7(11) . . ?
O3B Dy3B N11 148.5(11) . . ?
O3B Dy3B O6B 116.9(14) . . ?
O3B Dy3B O2A 76.4(15) . . ?
O2A Dy3B O1 75.7(11) . . ?
O2A Dy3B N11 115.8(11) . . ?
O2A Dy3B O6B 142.7(14) . . ?
C12B O6B Dy3B 143(5) . . ?
C10B O5B Dy3B 142(3) . . ?
C7B O4B Dy3B 132(3) . . ?
C5B O3B Dy3B 146(3) . . ?
O5B C10B C11B 127(5) . . ?
O5B C10B C9B 112(4) . . ?
C9B C10B C11B 120(5) . . ?
O6A C12A C13A 111(3) . . ?
O6A C12A C11A 131(3) . . ?
C11A C12A C13A 118(3) . . ?
F41B C13B C12B 97(4) . . ?
F42B C13B C12B 110(4) . . ?
F42B C13B F41B 105.7(14) . . ?
F40B C13B C12B 131(4) . . ?
F40B C13B F41B 105.4(14) . . ?
F40B C13B F42B 105.7(14) . . ?
F45B C8B C7B 119(4) . . ?
F44B C8B F45B 106.2(14) . . ?
F44B C8B F43B 106.9(15) . . ?
F44B C8B C7B 104(3) . . ?
F43B C8B F45B 105.5(14) . . ?
F43B C8B C7B 114(3) . . ?
C12B C11B H11B 124.1 . . ?
C10B C11B C12B 112(6) . . ?
C10B C11B H11B 124.1 . . ?
C58 C68 H68 119.7 . . ?
C58 C68 H68A 118.6 . . ?
C69B C68 C58 121(3) . . ?
C69B C68 H68 119.7 . . ?
C69A C68 C58 123(3) . . ?
C69A C68 H68A 118.6 . . ?
O4B C7B C8B 115(4) . . ?
O4B C7B C6B 121(4) . . ?
C6B C7B C8B 121(4) . . ?
C5B C6B C7B 133(4) . . ?
C5B C6B H6B 113.7 . . ?
C7B C6B H6B 113.7 . . ?
O2B C69B C3A 121(4) . . ?
O2B C69B C68 127(4) . . ?
C68 C69B C3A 107(3) . . ?
F38B C9B F39B 102(3) . . ?
F38B C9B C10B 116(4) . . ?
F39B C9B C10B 114(4) . . ?
F37B C9B F38B 109(4) . . ?
F37B C9B F39B 95(4) . . ?
F37B C9B C10B 117(4) . . ?
F49B C3B F50B 107.1(15) . . ?
F49B C3B F51B 106.9(15) . . ?
F49B C3B C69A 117(3) . . ?
F50B C3B F51B 106.7(15) . . ?
F50B C3B C69A 115(3) . . ?
F51B C3B C69A 103(3) . . ?
O3A C5A C6A 129(2) . . ?
O3A C5A C4A 115(2) . . ?
C4A C5A C6A 114(2) . . ?
F47B C4B C5B 109(3) . . ?
F47B C4B F48B 105.6(14) . . ?
F46B C4B C5B 134(3) . . ?
F46B C4B F47B 105.6(14) . . ?
F46B C4B F48B 105.5(14) . . ?
F48B C4B C5B 94(3) . . ?
C19 N10A C43 107.9(16) . . ?
O16A N10A C19 123(4) . . ?
O16A N10A C43 124(4) . . ?
C69A O2A Dy3B 133(4) . . ?
C68 C69A C3B 116(4) . . ?
O2A C69A C68 125(5) . . ?
O2A C69A C3B 102(4) . . ?
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 O7 2.419(8) . ?
Dy1 O17 2.345(7) . ?
Dy1 O18 2.425(7) . ?
Dy1 O3 2.341(8) . ?
Dy1 O8 2.339(7) . ?
Dy1 O9 2.395(7) . ?
Dy1 O13 2.338(7) . ?
Dy1 O14 2.398(7) . ?
Dy2 O4 2.362(7) . ?
Dy2 O5 2.381(8) . ?
Dy2 O6 2.335(8) . ?
Dy2 O10 2.434(8) . ?
Dy2 O11 2.331(7) . ?
Dy2 O12 2.348(8) . ?
Dy2 N1 2.505(9) 4_566 ?
Dy2 N3 2.489(8) . ?
Dy3A O6A 2.35(2) . ?
Dy3A O1 2.406(12) . ?
Dy3A O5A 2.48(2) . ?
Dy3A N11 2.549(12) . ?
Dy3A O2B 2.33(3) . ?
Dy3A O4A 2.41(2) . ?
Dy3A O3A 2.372(19) . ?
Dy3A N12 2.378(13) 2_755 ?
O7 C10 1.239(12) . ?
O17 C13 1.263(13) . ?
O18 C44 1.250(13) . ?
O3 N9 1.312(11) . ?
O4 C64 1.264(14) . ?
O5 C6 1.252(13) . ?
O6 C48 1.260(15) . ?
O8 N4 1.320(11) . ?
O9 C54 1.256(13) . ?
O10 C20 1.242(14) . ?
O11 C46 1.205(15) . ?
O12 C24 1.244(16) . ?
O13 C32 1.262(12) . ?
F2 C7 1.300(16) . ?
N1 C11 1.311(13) . ?
N1 C22 1.387(13) . ?
N2 C4 1.429(13) . ?
N2 C12 1.380(12) . ?
N2 C18 1.371(13) . ?
F5 C29 1.330(15) . ?
F6 C29 1.343(16) . ?
N3 C12 1.303(12) . ?
N3 C21 1.367(13) . ?
F3 C7 1.305(16) . ?
O14 C57 1.254(14) . ?
N4 C9 1.370(9) . ?
N4 C25 1.527(14) . ?
O6A C12A 1.24(3) . ?
N5 C14 1.403(13) . ?
N5 C11 1.346(13) . ?
N5 C15 1.357(13) . ?
F1 C7 1.314(17) . ?
C14 C2 1.372(13) . ?
C14 C8 1.409(14) . ?
N6 C31 1.421(14) . ?
N6 C36 1.355(14) . ?
N6 C37 1.376(14) . ?
C1 C3 1.375(13) . ?
C1 C8 1.387(14) . ?
C1 C9 1.477(14) . ?
F30A C30 1.36(2) . ?
F21A C23 1.315(16) . ?
F25A C2A 1.31(4) . ?
F23A C1B 1.46(4) . ?
C2 H2 0.9300 . ?
C2 C4 1.367(13) . ?
F35A C28 1.324(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(14) . ?
F20A C23 1.340(16) . ?
F27A C2A 1.28(4) . ?
N7 C39 1.427(15) . ?
N7 C41 1.325(15) . ?
N7 C50 1.389(15) . ?
N8 C9 1.221(5) . ?
N8 O15 1.260(12) . ?
N8 C16 1.518(15) . ?
O1 C58 1.251(17) . ?
O1 Dy3B 2.386(16) . ?
C5 H5 0.9300 . ?
C5 C10 1.416(15) . ?
C5 C13 1.354(15) . ?
N9 C19 1.328(14) . ?
N9 C40 1.495(14) . ?
C6 C17 1.411(15) . ?
C6 C29 1.505(18) . ?
C7 C20 1.502(18) . ?
C8 H8 0.9300 . ?
F34A C28 1.342(9) . ?
C10 C30 1.524(18) . ?
C11 H11 0.9300 . ?
O5A C10A 1.28(3) . ?
N10 C19 1.404(13) . ?
N10 O16 1.276(13) . ?
N10 C43 1.504(16) . ?
C12 H12 0.9300 . ?
F19A C23 1.338(17) . ?
F32A C67 1.34(2) . ?
C13 C23 1.479(17) . ?
N11 C36 1.314(14) . ?
N11 C45 1.372(14) . ?
N11 Dy3B 2.352(15) . ?
C15 H15 0.9300 . ?
C15 C22 1.344(14) . ?
F14A C49 1.352(14) . ?
F11A C33 1.317(14) . ?
C16 C25 1.568(17) . ?
C16 C52 1.489(17) . ?
C16 C60 1.535(16) . ?
F4 C29 1.276(15) . ?
C17 H17 0.9300 . ?
C17 C20 1.391(17) . ?
O2B C69B 1.25(2) . ?
C18 H18 0.9300 . ?
C18 C21 1.356(14) . ?
C19 C27 1.438(16) . ?
C19 N10A 1.479(10) . ?
C2A F26A 1.34(3) . ?
C2A C54 1.548(19) . ?
F53B C51 1.361(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 F24B 1.36(2) . ?
C23 F23B 1.32(2) . ?
C23 F22B 1.34(2) . ?
F22A C1B 1.27(4) . ?
F16A C65 1.32(3) . ?
C24 C47 1.368(18) . ?
C24 C49 1.62(2) . ?
C25 C35 1.520(16) . ?
C25 C1A 1.536(15) . ?
O4A C7A 1.250(19) . ?
O3A C5A 1.233(18) . ?
F33A C67 1.39(3) . ?
F29A C30 1.37(2) . ?
C26 H26 0.9300 . ?
C26 C32 1.350(15) . ?
C26 C44 1.354(16) . ?
C27 C34 1.405(15) . ?
C27 C42 1.370(16) . ?
C28 C32 1.556(18) . ?
C28 F36A 1.327(9) . ?
C28 F34B 1.326(10) . ?
C28 F35B 1.332(10) . ?
C28 F36B 1.352(10) . ?
F28A C30 1.30(2) . ?
F38A C13A 1.368(14) . ?
F18A C65 1.38(3) . ?
C30 F25B 1.39(3) . ?
C30 F26B 1.35(3) . ?
C30 F27B 1.21(3) . ?
C31 C34 1.371(15) . ?
C31 C38 1.382(15) . ?
C33 C46 1.54(2) . ?
C33 F10A 1.366(14) . ?
C33 F12A 1.370(13) . ?
C33 F10B 1.362(14) . ?
C33 F12B 1.371(14) . ?
C33 F11B 1.335(14) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?
F24A C1B 1.30(3) . ?
C37 H37 0.9300 . ?
C37 C45 1.333(15) . ?
N12 C41 1.307(14) . ?
N12 C56 1.353(17) . ?
N12 Dy3B 2.760(16) 2_745 ?
F8A C66 1.355(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(15) . ?
C39 C42 1.356(16) . ?
C40 C43 1.547(18) . ?
C40 C55 1.499(16) . ?
C40 C59 1.508(18) . ?
F48A C4A 1.349(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C62 1.58(2) . ?
C43 C63 1.505(18) . ?
C43 N10A 1.50(3) . ?
C44 C67 1.503(19) . ?
C45 H45 0.9300 . ?
F39A C13A 1.371(14) . ?
F17A C65 1.378(14) . ?
C46 C53 1.401(19) . ?
C47 H47 0.9300 . ?
C47 C64 1.364(17) . ?
C48 C53 1.396(19) . ?
C48 C66 1.71(2) . ?
C49 F15A 1.318(14) . ?
C49 F13A 1.397(14) . ?
C49 F13B 1.344(15) . ?
C49 F14B 1.341(14) . ?
C49 F15B 1.391(14) . ?
F40A C9A 1.31(4) . ?
F42A C9A 1.39(4) . ?
C50 H50 0.9300 . ?
C50 C56 1.378(18) . ?
F7A C66 1.362(13) . ?
C51 F54B 1.385(14) . ?
C51 F52B 1.344(14) . ?
C51 C58 1.497(13) . ?
C51 F53A 1.22(2) . ?
C51 F54A 1.39(2) . ?
C51 F52A 1.40(2) . ?
C10A C11A 1.35(5) . ?
C10A C9A 1.499(14) . ?
C12B O6B 1.17(6) . ?
C12B C13B 1.64(10) . ?
C12B C11B 1.58(12) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
F45A C8A 1.371(15) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
F44A C8A 1.349(14) . ?
F41A C9A 1.32(4) . ?
C13A F37A 1.359(14) . ?
C13A C12A 1.41(4) . ?
F43A C8A 1.361(14) . ?
C53 H53 0.9300 . ?
C54 C61 1.367(17) . ?
C54 C2B 1.55(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56 0.9300 . ?
C57 C61 1.379(17) . ?
C57 C1B 1.548(19) . ?
C57 C1C 1.56(2) . ?
C58 C68 1.42(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
F46A C4A 1.351(15) . ?
C8A C7A 1.487(13) . ?
C5B O3B 1.23(2) . ?
C5B C6B 1.438(18) . ?
C5B C4B 1.453(18) . ?
C61 H61 0.9300 . ?
F49A C3A 1.355(15) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.36(5) . ?
F50A C3A 1.353(14) . ?
C7A C6A 1.439(17) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.447(17) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
F47A C4A 1.367(14) . ?
F31A C67 1.31(2) . ?
F9A C66 1.350(14) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
F51A C3A 1.369(14) . ?
C64 C65 1.53(2) . ?
C65 F17B 1.13(3) . ?
C65 F16B 1.56(3) . ?
C65 F18B 1.30(3) . ?
C66 F7B 1.346(15) . ?
C66 F8B 1.354(14) . ?
C66 F9B 1.344(15) . ?
C3A C69B 1.71(6) . ?
C67 F31B 1.39(3) . ?
C67 F33B 1.23(3) . ?
C67 F32B 1.51(3) . ?
C1C F20B 1.361(15) . ?
C1C F19B 1.366(16) . ?
C1C F21B 1.357(15) . ?
C2B F28B 1.35(6) . ?
C2B F29B 1.43(8) . ?
C2B F30B 1.25(6) . ?
C4A C5A 1.444(17) . ?
Dy3B O6B 2.37(3) . ?
Dy3B O5B 2.24(4) . ?
Dy3B O4B 2.19(4) . ?
Dy3B O3B 2.23(3) . ?
Dy3B O2A 2.26(4) . ?
O5B C10B 1.30(5) . ?
O4B C7B 1.24(2) . ?
F41B C13B 1.373(15) . ?
F47B C4B 1.371(15) . ?
F42B C13B 1.370(15) . ?
F38B C9B 1.367(16) . ?
F39B C9B 1.369(16) . ?
C10B C11B 1.51(7) . ?
C10B C9B 1.495(14) . ?
F45B C8B 1.378(15) . ?
F44B C8B 1.347(16) . ?
F37B C9B 1.26(6) . ?
C13B F40B 1.368(15) . ?
F43B C8B 1.366(16) . ?
F46B C4B 1.366(15) . ?
C8B C7B 1.486(13) . ?
F49B C3B 1.353(16) . ?
C11B H11B 0.9300 . ?
F50B C3B 1.364(16) . ?
C68 H68 0.9300 . ?
C68 H68A 0.9300 . ?
C68 C69B 1.40(3) . ?
C68 C69A 1.40(5) . ?
C7B C6B 1.443(18) . ?
C6B H6B 0.9300 . ?
F48B C4B 1.372(15) . ?
F51B C3B 1.365(16) . ?
C3B C69A 1.59(6) . ?
O16A N10A 1.27(2) . ?
O2A C69A 1.21(5) . ?
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 O7 C10 C5 10.6(18) . . . . ?
Dy1 O7 C10 C30 -167.4(9) . . . . ?
Dy1 O17 C13 C5 -22.1(19) . . . . ?
Dy1 O17 C13 C23 159.3(8) . . . . ?
Dy1 O18 C44 C26 14(2) . . . . ?
Dy1 O18 C44 C67 -165.8(10) . . . . ?
Dy1 O3 N9 C19 92.0(14) . . . . ?
Dy1 O3 N9 C40 -96.2(12) . . . . ?
Dy1 O8 N4 C9 98.6(12) . . . . ?
Dy1 O8 N4 C25 -92.5(11) . . . . ?
Dy1 O9 C54 C2A -165.9(18) . . . . ?
Dy1 O9 C54 C61 7(3) . . . . ?
Dy1 O9 C54 C2B 158(3) . . . . ?
Dy1 O13 C32 C26 -18(2) . . . . ?
Dy1 O13 C32 C28 158.0(7) . . . . ?
Dy1 O14 C57 C61 -5(3) . . . . ?
Dy1 O14 C57 C1B 159.1(18) . . . . ?
Dy1 O14 C57 C1C -156.5(16) . . . . ?
Dy2 O4 C64 C47 -10(2) . . . . ?
Dy2 O4 C64 C65 165.4(10) . . . . ?
Dy2 O5 C6 C17 -4.2(18) . . . . ?
Dy2 O5 C6 C29 173.3(9) . . . . ?
Dy2 O6 C48 C53 9(3) . . . . ?
Dy2 O6 C48 C66 -172.5(7) . . . . ?
Dy2 O10 C20 C7 -164.6(9) . . . . ?
Dy2 O10 C20 C17 15.7(19) . . . . ?
Dy2 O11 C46 C33 -171.9(9) . . . . ?
Dy2 O11 C46 C53 3(3) . . . . ?
Dy2 O12 C24 C47 13(3) . . . . ?
Dy2 O12 C24 C49 -166.3(9) . . . . ?
Dy2 N1 C11 N5 -171.0(6) 4_565 . . . ?
Dy2 N1 C22 C15 171.7(7) 4_565 . . . ?
Dy2 N3 C12 N2 -166.8(6) . . . . ?
Dy2 N3 C21 C18 167.1(7) . . . . ?
Dy3A O6A C12A C13A -174.7(19) . . . . ?
Dy3A O6A C12A C11A -2(5) . . . . ?
Dy3A O1 C58 C51 169.5(13) . . . . ?
Dy3A O1 C58 C68 -10(3) . . . . ?
Dy3A O5A C10A C11A -2(5) . . . . ?
Dy3A O5A C10A C9A 178(2) . . . . ?
Dy3A N11 C36 N6 -159.8(9) . . . . ?
Dy3A N11 C45 C37 160.5(10) . . . . ?
Dy3A O2B C69B C3A 176(2) . . . . ?
Dy3A O2B C69B C68 27(8) . . . . ?
Dy3A O4A C7A C8A -159(2) . . . . ?
Dy3A O4A C7A C6A 17(6) . . . . ?
Dy3A O3A C5A C6A -16(6) . . . . ?
Dy3A O3A C5A C4A -178.8(18) . . . . ?
Dy3A N12 C41 N7 -175.2(10) 2_745 . . . ?
Dy3A N12 C56 C50 176.0(11) 2_745 . . . ?
O7 C10 C30 F30A 35(2) . . . . ?
O7 C10 C30 F29A -75.4(18) . . . . ?
O7 C10 C30 F28A 160.8(18) . . . . ?
O7 C10 C30 F25B 121.2(18) . . . . ?
O7 C10 C30 F26B -124(2) . . . . ?
O7 C10 C30 F27B 3(3) . . . . ?
O17 C13 C23 F21A -27(2) . . . . ?
O17 C13 C23 F20A 95.5(15) . . . . ?
O17 C13 C23 F19A -148.2(14) . . . . ?
O17 C13 C23 F24B -85(2) . . . . ?
O17 C13 C23 F23B 26(3) . . . . ?
O17 C13 C23 F22B 169(2) . . . . ?
O18 C44 C67 F32A -67(2) . . . . ?
O18 C44 C67 F33A 47(3) . . . . ?
O18 C44 C67 F31A 163(2) . . . . ?
O18 C44 C67 F31B -141(2) . . . . ?
O18 C44 C67 F33B 5(4) . . . . ?
O18 C44 C67 F32B 116.0(19) . . . . ?
O3 N9 C19 N10 -179.3(11) . . . . ?
O3 N9 C19 C27 1(2) . . . . ?
O3 N9 C19 N10A -155(4) . . . . ?
O3 N9 C40 C43 163.1(11) . . . . ?
O3 N9 C40 C55 42.1(17) . . . . ?
O3 N9 C40 C59 -80.3(14) . . . . ?
O4 C64 C65 F16A 37(2) . . . . ?
O4 C64 C65 F18A 152.6(19) . . . . ?
O4 C64 C65 F17A -80(2) . . . . ?
O4 C64 C65 F17B -22(4) . . . . ?
O4 C64 C65 F16B 81(2) . . . . ?
O4 C64 C65 F18B -162(2) . . . . ?
O5 C6 C17 C20 -4.4(18) . . . . ?
O5 C6 C29 F5 47.9(17) . . . . ?
O5 C6 C29 F6 -64.9(15) . . . . ?
O5 C6 C29 F4 174.0(12) . . . . ?
O6 C48 C53 C46 -8(3) . . . . ?
O6 C48 C66 F8A 158(2) . . . . ?
O6 C48 C66 F7A 48(2) . . . . ?
O6 C48 C66 F9A -71.9(18) . . . . ?
O6 C48 C66 F7B 88(2) . . . . ?
O6 C48 C66 F8B -154.9(19) . . . . ?
O6 C48 C66 F9B -33(2) . . . . ?
O8 N4 C9 C1 -0.4(17) . . . . ?
O8 N4 C9 N8 175.5(10) . . . . ?
O8 N4 C25 C16 168.1(9) . . . . ?
O8 N4 C25 C35 -69.0(12) . . . . ?
O8 N4 C25 C1A 47.8(14) . . . . ?
O9 C54 C61 C57 -3(3) . . . . ?
O9 C54 C2B F28B -41(6) . . . . ?
O9 C54 C2B F29B 65(5) . . . . ?
O9 C54 C2B F30B 175(4) . . . . ?
O11 C46 C53 C48 2(3) . . . . ?
O12 C24 C47 C64 1(3) . . . . ?
O12 C24 C49 F14A 73(2) . . . . ?
O12 C24 C49 F15A -152(2) . . . . ?
O12 C24 C49 F13A -42(2) . . . . ?
O12 C24 C49 F13B -83(2) . . . . ?
O12 C24 C49 F14B 38(3) . . . . ?
O12 C24 C49 F15B 151.5(19) . . . . ?
F2 C7 C20 O10 -46.9(19) . . . . ?
F2 C7 C20 C17 132.8(14) . . . . ?
N2 C18 C21 N3 -0.8(13) . . . . ?
F3 C7 C20 O10 70.6(16) . . . . ?
F3 C7 C20 C17 -109.7(16) . . . . ?
O14 C57 C61 C54 2(3) . . . . ?
O14 C57 C1B F23A 65(3) . . . . ?
O14 C57 C1B F22A -53(4) . . . . ?
O14 C57 C1B F24A 169(2) . . . . ?
O14 C57 C1C F20B 13(4) . . . . ?
O14 C57 C1C F19B -94(2) . . . . ?
O14 C57 C1C F21B 153(3) . . . . ?
N5 C14 C2 C4 -179.3(9) . . . . ?
N5 C14 C8 C1 -177.9(9) . . . . ?
N5 C15 C22 N1 -0.3(13) . . . . ?
F1 C7 C20 O10 -169.5(12) . . . . ?
F1 C7 C20 C17 10.3(19) . . . . ?
C14 N5 C11 N1 178.9(9) . . . . ?
C14 N5 C15 C22 -179.6(10) . . . . ?
C14 C2 C4 N2 177.9(9) . . . . ?
C14 C2 C4 C3 -2.7(15) . . . . ?
N6 C31 C34 C27 176.5(12) . . . . ?
N6 C31 C38 C39 179.8(12) . . . . ?
N6 C37 C45 N11 0.0(17) . . . . ?
C1 C3 C4 N2 179.4(9) . . . . ?
C1 C3 C4 C2 0.0(15) . . . . ?
F25A C2A C54 O9 40(3) . . . . ?
F25A C2A C54 C61 -133(2) . . . . ?
C2 C14 C8 C1 0.3(15) . . . . ?
F35A C28 C32 O13 -55.8(18) . . . . ?
F35A C28 C32 C26 120.8(16) . . . . ?
C3 C1 C8 C14 -3.0(15) . . . . ?
C3 C1 C9 N4 24.5(16) . . . . ?
C3 C1 C9 N8 -150.5(12) . . . . ?
F27A C2A C54 O9 -77(3) . . . . ?
F27A C2A C54 C61 109(3) . . . . ?
N7 C39 C42 C27 -178.9(13) . . . . ?
N7 C50 C56 N12 0.3(19) . . . . ?
N8 C16 C25 N4 24.4(10) . . . . ?
N8 C16 C25 C35 -89.3(12) . . . . ?
N8 C16 C25 C1A 139.7(10) . . . . ?
C4 N2 C12 N3 176.6(9) . . . . ?
C4 N2 C18 C21 -175.8(10) . . . . ?
O1 C58 C68 C69B 8(4) . . . . ?
O1 C58 C68 C69A -26(4) . . . . ?
C5 C10 C30 F30A -142.9(16) . . . . ?
C5 C10 C30 F29A 106.3(17) . . . . ?
C5 C10 C30 F28A -17(2) . . . . ?
C5 C10 C30 F25B -57(2) . . . . ?
C5 C10 C30 F26B 58(2) . . . . ?
C5 C10 C30 F27B -176(2) . . . . ?
C5 C13 C23 F21A 154.2(16) . . . . ?
C5 C13 C23 F20A -83.3(16) . . . . ?
C5 C13 C23 F19A 33(2) . . . . ?
C5 C13 C23 F24B 96(2) . . . . ?
C5 C13 C23 F23B -153(2) . . . . ?
C5 C13 C23 F22B -10(3) . . . . ?
N9 C19 C27 C34 26(2) . . . . ?
N9 C19 C27 C42 -157.5(14) . . . . ?
N9 C19 N10A C43 -27(6) . . . . ?
N9 C19 N10A O16A 177(8) . . . . ?
N9 C40 C43 N10 27.3(13) . . . . ?
N9 C40 C43 C62 -87.8(13) . . . . ?
N9 C40 C43 C63 144.0(13) . . . . ?
N9 C40 C43 N10A 5(4) . . . . ?
C6 C17 C20 O10 -1.5(19) . . . . ?
C6 C17 C20 C7 178.8(11) . . . . ?
C8 C14 C2 C4 2.5(15) . . . . ?
C8 C1 C3 C4 2.8(15) . . . . ?
C8 C1 C9 N4 -156.5(10) . . . . ?
C8 C1 C9 N8 28.5(18) . . . . ?
F34A C28 C32 O13 -167.9(12) . . . . ?
F34A C28 C32 C26 8.7(17) . . . . ?
C9 N4 C25 C16 -21.0(11) . . . . ?
C9 N4 C25 C35 101.9(12) . . . . ?
C9 N4 C25 C1A -141.3(11) . . . . ?
C9 C1 C3 C4 -178.3(9) . . . . ?
C9 C1 C8 C14 178.0(9) . . . . ?
C9 N8 C16 C25 -26.4(14) . . . . ?
C9 N8 C16 C52 92.6(15) . . . . ?
C9 N8 C16 C60 -143.7(13) . . . . ?
C10 C5 C13 O17 -2(2) . . . . ?
C10 C5 C13 C23 176.9(12) . . . . ?
C11 N1 C22 C15 -1.0(12) . . . . ?
C11 N5 C14 C2 -139.2(11) . . . . ?
C11 N5 C14 C8 39.0(15) . . . . ?
C11 N5 C15 C22 1.3(12) . . . . ?
O5A C10A C11A C12A -5(6) . . . . ?
O5A C10A C9A F40A 180(3) . . . . ?
O5A C10A C9A F42A 61(4) . . . . ?
O5A C10A C9A F41A -58(4) . . . . ?
N10 C19 C27 C34 -153.7(14) . . . . ?
N10 C19 C27 C42 23(2) . . . . ?
C12 N2 C4 C2 -25.5(15) . . . . ?
C12 N2 C4 C3 155.1(10) . . . . ?
C12 N2 C18 C21 0.3(12) . . . . ?
C12 N3 C21 C18 1.1(13) . . . . ?
C13 C5 C10 O7 7(2) . . . . ?
C13 C5 C10 C30 -174.7(13) . . . . ?
C15 N5 C14 C2 41.9(15) . . . . ?
C15 N5 C14 C8 -139.9(11) . . . . ?
C15 N5 C11 N1 -2.0(12) . . . . ?
O15 N8 C9 N4 -174.5(12) . . . . ?
O15 N8 C9 C1 1(2) . . . . ?
O15 N8 C16 C25 161.2(11) . . . . ?
O15 N8 C16 C52 -79.8(14) . . . . ?
O15 N8 C16 C60 43.9(17) . . . . ?
F11A C33 C46 O11 129(2) . . . . ?
F11A C33 C46 C53 -46(2) . . . . ?
C16 N8 C9 N4 14.3(15) . . . . ?
C16 N8 C9 C1 -170.2(11) . . . . ?
C17 C6 C29 F5 -134.4(12) . . . . ?
C17 C6 C29 F6 112.8(13) . . . . ?
C17 C6 C29 F4 -8(2) . . . . ?
C18 N2 C4 C2 149.9(11) . . . . ?
C18 N2 C4 C3 -29.5(15) . . . . ?
C18 N2 C12 N3 0.4(12) . . . . ?
C19 N9 C40 C43 -24.4(16) . . . . ?
C19 N9 C40 C55 -145.3(13) . . . . ?
C19 N9 C40 C59 92.2(15) . . . . ?
C19 N10 C43 C40 -26.4(16) . . . . ?
C19 N10 C43 C62 90.4(16) . . . . ?
C19 N10 C43 C63 -152.0(14) . . . . ?
C19 C27 C34 C31 -179.5(12) . . . . ?
C19 C27 C42 C39 179.3(13) . . . . ?
C2A C54 C61 C57 170(2) . . . . ?
F53B C51 C58 O1 -5(3) . . . . ?
F53B C51 C58 C68 174(2) . . . . ?
C21 N3 C12 N2 -0.9(12) . . . . ?
O16 N10 C19 N9 -177.9(15) . . . . ?
O16 N10 C19 C27 2(3) . . . . ?
O16 N10 C43 C40 163.6(15) . . . . ?
O16 N10 C43 C62 -79.5(19) . . . . ?
O16 N10 C43 C63 38(2) . . . . ?
C22 N1 C11 N5 1.9(13) . . . . ?
C24 C47 C64 O4 -2(3) . . . . ?
C24 C47 C64 C65 -177.6(16) . . . . ?
C25 N4 C9 C1 -170.3(9) . . . . ?
C25 N4 C9 N8 5.7(13) . . . . ?
O4A C7A C6A C5A -7(6) . . . . ?
C26 C44 C67 F32A 113.0(18) . . . . ?
C26 C44 C67 F33A -133(2) . . . . ?
C26 C44 C67 F31A -17(3) . . . . ?
C26 C44 C67 F31B 39(3) . . . . ?
C26 C44 C67 F33B -174(3) . . . . ?
C26 C44 C67 F32B -64(2) . . . . ?
C27 C19 N10A C43 175(3) . . . . ?
C27 C19 N10A O16A 18(11) . . . . ?
C29 C6 C17 C20 178.3(12) . . . . ?
F38A C13A C12A O6A -83(3) . . . . ?
F38A C13A C12A C11A 103(3) . . . . ?
C31 N6 C36 N11 173.3(13) . . . . ?
C31 N6 C37 C45 -173.9(13) . . . . ?
C31 C38 C39 N7 -177.3(13) . . . . ?
C31 C38 C39 C42 4(2) . . . . ?
C32 C26 C44 O18 5(2) . . . . ?
C32 C26 C44 C67 -175.3(15) . . . . ?
C33 C46 C53 C48 176.9(15) . . . . ?
C34 C27 C42 C39 -4(2) . . . . ?
C34 C31 C38 C39 -4(2) . . . . ?
C36 N6 C31 C34 163.3(13) . . . . ?
C36 N6 C31 C38 -20(2) . . . . ?
C36 N6 C37 C45 1.1(16) . . . . ?
C36 N11 C45 C37 -1.1(17) . . . . ?
C37 N6 C31 C34 -23(2) . . . . ?
C37 N6 C31 C38 153.8(13) . . . . ?
C37 N6 C36 N11 -1.9(17) . . . . ?
C38 C31 C34 C27 0(2) . . . . ?
C38 C39 C42 C27 0(2) . . . . ?
C39 N7 C41 N12 176.5(13) . . . . ?
C39 N7 C50 C56 -177.4(14) . . . . ?
C40 N9 C19 N10 8.7(16) . . . . ?
C40 N9 C19 C27 -170.7(14) . . . . ?
C40 N9 C19 N10A 33(4) . . . . ?
C40 C43 N10A C19 13(7) . . . . ?
C40 C43 N10A O16A 169(8) . . . . ?
F48A C4A C5A O3A -11(4) . . . . ?
F48A C4A C5A C6A -177(3) . . . . ?
C41 N7 C39 C38 -138.8(15) . . . . ?
C41 N7 C39 C42 40(2) . . . . ?
C41 N7 C50 C56 0.8(18) . . . . ?
C41 N12 C56 C50 -1.2(19) . . . . ?
C42 C27 C34 C31 4(2) . . . . ?
C43 N10 C19 N9 12.3(17) . . . . ?
C43 N10 C19 C27 -168.3(14) . . . . ?
C44 C26 C32 O13 -3(2) . . . . ?
C44 C26 C32 C28 -179.3(12) . . . . ?
C45 N11 C36 N6 1.8(17) . . . . ?
F39A C13A C12A O6A 28(3) . . . . ?
F39A C13A C12A C11A -146(3) . . . . ?
C47 C24 C49 F14A -107(2) . . . . ?
C47 C24 C49 F15A 28(3) . . . . ?
C47 C24 C49 F13A 138(2) . . . . ?
C47 C24 C49 F13B 97(2) . . . . ?
C47 C24 C49 F14B -142(2) . . . . ?
C47 C24 C49 F15B -28(2) . . . . ?
C47 C64 C65 F16A -147(2) . . . . ?
C47 C64 C65 F18A -31(3) . . . . ?
C47 C64 C65 F17A 96(2) . . . . ?
C47 C64 C65 F17B 154(4) . . . . ?
C47 C64 C65 F16B -103(2) . . . . ?
C47 C64 C65 F18B 14(3) . . . . ?
C49 C24 C47 C64 -179.7(14) . . . . ?
C50 N7 C39 C38 39(2) . . . . ?
C50 N7 C39 C42 -141.8(15) . . . . ?
C50 N7 C41 N12 -1.7(18) . . . . ?
C51 C58 C68 C69B -171(3) . . . . ?
C51 C58 C68 C69A 154(3) . . . . ?
F10A C33 C46 O11 -107.9(19) . . . . ?
F10A C33 C46 C53 76(2) . . . . ?
F54B C51 C58 O1 108(2) . . . . ?
F54B C51 C58 C68 -73(3) . . . . ?
F26A C2A C54 O9 158(3) . . . . ?
F26A C2A C54 C61 -16(4) . . . . ?
C10A C11A C12A O6A 7(6) . . . . ?
C10A C11A C12A C13A 180(3) . . . . ?
F36A C28 C32 O13 73.9(17) . . . . ?
F36A C28 C32 C26 -109.5(17) . . . . ?
F45A C8A C7A O4A -67(3) . . . . ?
F45A C8A C7A C6A 117(3) . . . . ?
C52 C16 C25 N4 -89.4(11) . . . . ?
C52 C16 C25 C35 156.9(11) . . . . ?
C52 C16 C25 C1A 26.0(15) . . . . ?
F44A C8A C7A O4A 52(4) . . . . ?
F44A C8A C7A C6A -124(3) . . . . ?
F43A C8A C7A O4A 176(3) . . . . ?
F43A C8A C7A C6A 0(4) . . . . ?
C53 C48 C66 F8A -23(2) . . . . ?
C53 C48 C66 F7A -133.0(19) . . . . ?
C53 C48 C66 F9A 107.0(19) . . . . ?
C53 C48 C66 F7B -93(2) . . . . ?
C53 C48 C66 F8B 24(2) . . . . ?
C53 C48 C66 F9B 146(2) . . . . ?
C55 C40 C43 N10 146.7(12) . . . . ?
C55 C40 C43 C62 31.6(16) . . . . ?
C55 C40 C43 C63 -96.6(17) . . . . ?
C55 C40 C43 N10A 124(4) . . . . ?
F52B C51 C58 O1 -137(2) . . . . ?
F52B C51 C58 C68 42(3) . . . . ?
C56 N12 C41 N7 1.8(19) . . . . ?
F12A C33 C46 O11 -3(2) . . . . ?
F12A C33 C46 C53 -178.5(19) . . . . ?
F37A C13A C12A O6A 159(2) . . . . ?
F37A C13A C12A C11A -15(4) . . . . ?
C58 C68 C69B O2B -16(7) . . . . ?
C58 C68 C69B C3A -169(2) . . . . ?
C58 C68 C69A C3B 168(3) . . . . ?
C58 C68 C69A O2A 39(7) . . . . ?
C59 C40 C43 N10 -84.3(13) . . . . ?
C59 C40 C43 C62 160.6(12) . . . . ?
C59 C40 C43 C63 32.4(18) . . . . ?
C59 C40 C43 N10A -107(4) . . . . ?
C60 C16 C25 N4 140.4(10) . . . . ?
C60 C16 C25 C35 26.7(15) . . . . ?
C60 C16 C25 C1A -104.2(13) . . . . ?
F46A C4A C5A O3A -109(3) . . . . ?
F46A C4A C5A C6A 85(3) . . . . ?
C8A C7A C6A C5A 168(3) . . . . ?
C61 C54 C2B F28B 114(5) . . . . ?
C61 C54 C2B F29B -140(3) . . . . ?
C61 C54 C2B F30B -30(6) . . . . ?
C61 C57 C1B F23A -128(2) . . . . ?
C61 C57 C1B F22A 114(3) . . . . ?
C61 C57 C1B F24A -24(4) . . . . ?
C61 C57 C1C F20B -143(3) . . . . ?
C61 C57 C1C F19B 111(3) . . . . ?
C61 C57 C1C F21B -2(4) . . . . ?
F49A C3A C69B O2B 64(4) . . . . ?
F49A C3A C69B C68 -142(3) . . . . ?
C11A C10A C9A F40A 0(5) . . . . ?
C11A C10A C9A F42A -120(4) . . . . ?
C11A C10A C9A F41A 122(4) . . . . ?
F50A C3A C69B O2B -49(5) . . . . ?
F50A C3A C69B C68 105(3) . . . . ?
C7A C6A C5A O3A 7(6) . . . . ?
C7A C6A C5A C4A 170(3) . . . . ?
C62 C43 N10A C19 124(6) . . . . ?
C62 C43 N10A O16A -80(9) . . . . ?
F47A C4A C5A O3A 127(3) . . . . ?
F47A C4A C5A C6A -39(4) . . . . ?
C63 C43 N10A C19 -126(4) . . . . ?
C63 C43 N10A O16A 30(10) . . . . ?
F51A C3A C69B O2B 173(4) . . . . ?
F51A C3A C69B C68 -32(4) . . . . ?
C9A C10A C11A C12A 175(4) . . . . ?
C1B C57 C61 C54 -163(2) . . . . ?
C66 C48 C53 C46 173.4(14) . . . . ?
F34B C28 C32 O13 129.7(18) . . . . ?
F34B C28 C32 C26 -54(2) . . . . ?
F35B C28 C32 O13 -81.9(19) . . . . ?
F35B C28 C32 C26 95(2) . . . . ?
F36B C28 C32 O13 19.7(18) . . . . ?
F36B C28 C32 C26 -163.7(16) . . . . ?
F10B C33 C46 O11 169(2) . . . . ?
F10B C33 C46 C53 -7(3) . . . . ?
F12B C33 C46 O11 59(2) . . . . ?
F12B C33 C46 C53 -117(2) . . . . ?
F11B C33 C46 O11 -64(3) . . . . ?
F11B C33 C46 C53 120(2) . . . . ?
C1C C57 C61 C54 151(2) . . . . ?
C2B C54 C61 C57 -154(3) . . . . ?
Dy3B O1 C58 C51 -173.5(13) . . . . ?
Dy3B O1 C58 C68 7(3) . . . . ?
Dy3B N11 C36 N6 -174.4(9) . . . . ?
Dy3B N11 C45 C37 174.4(11) . . . . ?
Dy3B N12 C41 N7 -163.9(10) 2_745 . . . ?
Dy3B N12 C56 C50 164.3(11) 2_745 . . . ?
Dy3B O5B C10B C11B -15(10) . . . . ?
Dy3B O5B C10B C9B 178(4) . . . . ?
Dy3B O4B C7B C8B -169(3) . . . . ?
Dy3B O4B C7B C6B 29(10) . . . . ?
Dy3B O2A C69A C68 -31(7) . . . . ?
Dy3B O2A C69A C3B -165(2) . . . . ?
O6B C12B C13B F41B -26(11) . . . . ?
O6B C12B C13B F42B 83(11) . . . . ?
O6B C12B C13B F40B -143(8) . . . . ?
O6B C12B C11B C10B -14(12) . . . . ?
O5B C10B C11B C12B 8(10) . . . . ?
O5B C10B C9B F38B 168(4) . . . . ?
O5B C10B C9B F39B 50(7) . . . . ?
O5B C10B C9B F37B -60(7) . . . . ?
F53A C51 C58 O1 42(3) . . . . ?
F53A C51 C58 C68 -139(2) . . . . ?
O4B C7B C6B C5B -11(11) . . . . ?
O3B C5B C6B C7B 5(10) . . . . ?
O3B C5B C4B F47B 22(8) . . . . ?
O3B C5B C4B F46B -114(6) . . . . ?
O3B C5B C4B F48B 130(7) . . . . ?
F54A C51 C58 O1 168.9(19) . . . . ?
F54A C51 C58 C68 -12(3) . . . . ?
F45B C8B C7B O4B -58(6) . . . . ?
F45B C8B C7B C6B 105(5) . . . . ?
F44B C8B C7B O4B 60(6) . . . . ?
F44B C8B C7B C6B -137(5) . . . . ?
C13B C12B O6B Dy3B -174(4) . . . . ?
C13B C12B C11B C10B -177(5) . . . . ?
F43B C8B C7B O4B 176(5) . . . . ?
F43B C8B C7B C6B -21(7) . . . . ?
F52A C51 C58 O1 -81(2) . . . . ?
F52A C51 C58 C68 98(2) . . . . ?
C8B C7B C6B C5B -173(6) . . . . ?
F49B C3B C69A C68 -166(3) . . . . ?
F49B C3B C69A O2A -26(4) . . . . ?
C11B C12B O6B Dy3B 28(15) . . . . ?
C11B C12B C13B F41B 135(5) . . . . ?
C11B C12B C13B F42B -116(5) . . . . ?
C11B C12B C13B F40B 18(8) . . . . ?
C11B C10B C9B F38B 0(9) . . . . ?
C11B C10B C9B F39B -118(6) . . . . ?
C11B C10B C9B F37B 132(6) . . . . ?
F50B C3B C69A C68 -39(5) . . . . ?
F50B C3B C69A O2A 100(4) . . . . ?
C6B C5B O3B Dy3B -23(9) . . . . ?
C6B C5B C4B F47B -161(4) . . . . ?
C6B C5B C4B F46B 62(6) . . . . ?
C6B C5B C4B F48B -53(5) . . . . ?
F51B C3B C69A C68 77(4) . . . . ?
F51B C3B C69A O2A -144(3) . . . . ?
C9B C10B C11B C12B 174(7) . . . . ?
C4B C5B O3B Dy3B 154(4) . . . . ?
C4B C5B C6B C7B -172(6) . . . . ?
N10A C19 C27 C34 178(5) . . . . ?
N10A C19 C27 C42 -5(5) . . . . ?
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 -0.105 -0.967 3272.6 534.4 '10 C6H14'
