#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705029.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_7705029
loop_
_publ_author_name
'Liu, Shuting'
'Lu, Jingjing'
'Li, Xiao-Lei'
'Zhu, Zhenhua'
'Tang, Jinkui'
_publ_section_title
;
 Counter anions influence the relaxation dynamics of phenoxy-bridged
 Dy₂ single molecule magnets.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12372
_journal_page_last               12379
_journal_paper_doi               10.1039/d0dt02451a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C54 H52 Dy2 N12 O10, 2(C F3 O3 S), 0.5(C H2 Cl2), 3(C H4 O), 0.5(C H3 O)'
_chemical_formula_sum            'C60 H62.5 Cl Dy2 F6 N12 O19.5 S2'
_chemical_formula_weight         1806.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6143)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.9670(10)
_cell_angle_beta                 100.081(2)
_cell_angle_gamma                90.9640(10)
_cell_formula_units_Z            4
_cell_length_a                   15.7602(13)
_cell_length_b                   18.2693(15)
_cell_length_c                   24.804(2)
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      58.95
_cell_measurement_theta_min      3.98
_cell_volume                     6988.9(10)
_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    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43444
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.045
_diffrn_reflns_theta_min         0.839
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       block
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1883
_refine_ls_number_reflns         27313
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+17.9911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23369
_reflns_number_total             27313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02451a2.cif
_cod_data_source_block           Dy2-CF3SO3
_cod_depositor_comments
;
Adding full bibliography for 7705026--7705029.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H133 Cl2 Dy4 F12 N24 O39 S4'
_cod_original_formula_weight         3612.64
_cod_original_formula_moiety
'2(C54 H52 Dy2 N12 O10), 4(C F3 O3 S), C H2 Cl2, 6(C H4 O), C H3 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        6989.1(10)
_cod_database_code               7705029
_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   0.802
_shelx_estimated_absorpt_t_min   0.723
_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, All O(H) groups
2. Restrained distances
 C114-O37
 1.43 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 O34-C116
 1.43 with sigma of 0.01
 C115-O33
 1.43 with sigma of 0.01
 C119-O35
 1.43 with sigma of 0.01
 C118-O38
 1.43 with sigma of 0.01
 O36-C117
 1.43 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 O39-C120
 1.43 with sigma of 0.01
 Dy2-O4
 2.4 with sigma of 0.01
 C111-H6
 2.049627 with sigma of 0.02
 Dy2-H6
 3.03162 with sigma of 0.02
 Dy1-H5
 2.859937 with sigma of 0.02
 C105-H17
 1.899453 with sigma of 0.02
 Dy4-H17
 2.884764 with sigma of 0.02
 C109-H21
 1.902484 with sigma of 0.02
 Dy3-H21
 2.875728 with sigma of 0.02
 C107-H5
 1.893067 with sigma of 0.02
3. Rigid bond restraints
 C111, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C113, F12, F10, F11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C111 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C113 \\sim F12 \\sim F11 \\sim F10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C111) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C112(H11V,H11W)
5.b Aromatic/amide H refined with riding coordinates:
 N17(H17A), N5(H5A), N8(H8), N23(H23A), N2(H2), N14(H14), N20(H20), N11(H11),
 C2(H2A), C3(H3), C6(H6A), C15(H15), C16(H16), C19(H19), C20(H20A), C21(H21A),
 C23(H23), C25(H25), C26(H26), C31(H31), C33(H33), C35(H35), C36(H36), C39(H39),
  C40(H40), C41(H41), C42(H42), C45(H45), C50(H50), C51(H51), C55(H55),
 C57(H57), C59(H59), C60(H60), C62(H62), C64(H64), C68(H68), C70(H70), C71(H71),
  C73(H73), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C84(H84), C85(H85), C87(H87), C90(H90), C91(H91), C92(H92),
  C93(H93), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99),
 C101(H101), C102(H102), C104(H104)
5.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C66(H66A,H66B,H66C), C83(H83A,H83B,H83C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C100(H10J,H10K,H10L), C103(H10A,H10B,H10C),
 C105(H10M,H10N,H10O), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I), C109(H10P,
 H10Q,H10R), C111(H11A,H11B,H11C), C114(H11P,H11Q,H11R), C115(H11D,H11E,H11F),
 C116(H11G,H11H,H11I), C117(H11M,H11N,H11O), C118(H11S,H11T,H11U), C119(H11J,
 H11K,H11L), C120(H12A,H12B,H12C)
5.d Idealised tetrahedral OH refined as rotating group:
 O33(H33A), O34(H34), O35(H35A), O36(H36A), O37(H37), O38(H38)
;
_platon_squeeze_void_probe_radius 1.20
_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 0.18335(2) 0.13247(2) 0.17663(2) 0.01459(6) Uani 1 1 d D . . . .
Dy2 Dy 0.35756(2) 0.28931(2) 0.19040(2) 0.01559(6) Uani 1 1 d D . . . .
Dy3 Dy 0.71194(2) 0.79652(2) 0.30774(2) 0.01638(6) Uani 1 1 d D . . . .
Dy4 Dy 0.87680(2) 0.64205(2) 0.30572(2) 0.01640(6) Uani 1 1 d D . . . .
S1 S 0.30109(8) 0.00938(7) -0.07100(5) 0.0218(2) Uani 1 1 d . . . . .
S2 S -0.01893(8) 0.21981(7) 0.41951(5) 0.0254(3) Uani 1 1 d . . . . .
S3 S 0.57390(10) 0.31189(9) 0.45840(6) 0.0361(3) Uani 1 1 d . . . . .
S4 S 0.22026(13) 0.51438(12) -0.02848(8) 0.0562(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73599(16) 0.10042(14) 0.52368(11) 0.0788(6) Uani 1 1 d . . . . .
Cl2 Cl 0.70185(18) 0.11547(15) 0.40647(11) 0.0883(7) Uani 1 1 d . . . . .
O2 O 0.3288(2) 0.16510(17) 0.20173(13) 0.0171(7) Uani 1 1 d . . . . .
O3 O 0.2117(2) 0.25987(17) 0.18865(13) 0.0173(7) Uani 1 1 d . . . . .
O27 O 0.8555(2) 0.76880(17) 0.29970(13) 0.0174(7) Uani 1 1 d . . . . .
O1 O 0.2311(2) 0.03408(18) 0.21634(13) 0.0195(7) Uani 1 1 d . . . . .
O23 O 0.9984(2) 0.67848(18) 0.28226(14) 0.0233(7) Uani 1 1 d . . . . .
O4 O 0.3100(2) 0.39583(17) 0.22029(13) 0.0209(7) Uani 1 1 d D . . . .
O13 O 0.6606(2) 0.59414(19) 0.19596(15) 0.0269(8) Uani 1 1 d . . . . .
O11 O 0.7314(2) 0.67129(17) 0.28893(14) 0.0197(7) Uani 1 1 d . . . . .
O18 O 0.5806(2) 0.75699(18) 0.26723(14) 0.0217(7) Uani 1 1 d . . . . .
O10 O 0.1245(2) 0.31394(19) 0.26424(14) 0.0261(8) Uani 1 1 d . . . . .
F1 F 0.1496(2) -0.0433(2) -0.12271(15) 0.0490(9) Uani 1 1 d . . . . .
O8 O 0.4244(2) 0.14267(19) 0.29547(14) 0.0237(7) Uani 1 1 d . . . . .
O12 O 0.3295(2) -0.0029(2) -0.12333(14) 0.0295(8) Uani 1 1 d . . . . .
O7 O 0.3385(2) -0.07364(19) 0.22597(15) 0.0250(8) Uani 1 1 d . . . . .
O14 O 0.9036(2) 0.84701(19) 0.22501(14) 0.0245(7) Uani 1 1 d . . . . .
O15 O 1.1366(2) 0.7648(2) 0.29996(16) 0.0302(8) Uani 1 1 d . . . . .
O16 O 0.4432(2) 0.6716(2) 0.26071(16) 0.0305(8) Uani 1 1 d . . . . .
O17 O 0.9959(2) 0.5724(2) 0.34940(16) 0.0294(8) Uani 1 1 d D . . . .
H17 H 1.0405(14) 0.6018(14) 0.3600(19) 0.044 Uiso 1 1 d D U . . .
O9 O 0.2026(2) 0.50192(19) 0.20672(16) 0.0293(8) Uani 1 1 d . . . . .
O19 O 0.2639(3) 0.0802(2) -0.06207(16) 0.0356(9) Uani 1 1 d . . . . .
O20 O -0.0493(3) 0.1741(2) 0.45613(16) 0.0352(9) Uani 1 1 d . . . . .
F2 F 0.1715(3) -0.0499(3) -0.03583(16) 0.0579(11) Uani 1 1 d . . . . .
N17 N 0.7209(3) 0.9117(2) 0.21158(17) 0.0222(9) Uani 1 1 d . . . . .
H17A H 0.719953 0.926325 0.179652 0.027 Uiso 1 1 calc R U . . .
O21 O 0.6068(2) 0.8709(2) 0.34648(16) 0.0320(9) Uani 1 1 d D . . . .
H21 H 0.562(2) 0.8450(13) 0.350(2) 0.048 Uiso 1 1 d D U . . .
N18 N 0.6739(3) 0.8491(2) 0.21732(16) 0.0188(8) Uani 1 1 d . . . . .
O22 O 0.0553(3) 0.2662(3) 0.44298(17) 0.0441(11) Uani 1 1 d . . . . .
O5 O 0.1064(2) 0.02045(19) 0.12922(16) 0.0288(8) Uani 1 1 d D . . . .
H5 H 0.138(2) -0.0165(9) 0.1353(19) 0.043 Uiso 1 1 d D U . . .
N24 N 0.9141(2) 0.7130(2) 0.39881(16) 0.0192(8) Uani 1 1 d . . . . .
N7 N 0.4308(2) 0.3273(2) 0.28809(16) 0.0194(8) Uani 1 1 d . . . . .
O24 O 0.3574(3) -0.0135(2) -0.02494(15) 0.0335(9) Uani 1 1 d . . . . .
N6 N 0.2618(3) 0.1021(2) 0.09828(15) 0.0180(8) Uani 1 1 d . . . . .
N5 N 0.2173(3) 0.1086(2) 0.04607(17) 0.0258(9) Uani 1 1 d . . . . .
H5A H 0.237429 0.090675 0.017633 0.031 Uiso 1 1 calc R U . . .
N8 N 0.5076(3) 0.2962(2) 0.30566(17) 0.0215(9) Uani 1 1 d . . . . .
H8 H 0.530606 0.302206 0.339992 0.026 Uiso 1 1 calc R U . . .
N1 N 0.1249(3) 0.1262(2) 0.26354(17) 0.0201(8) Uani 1 1 d . . . . .
F3 F 0.5222(3) 0.3992(2) 0.53466(18) 0.0688(13) Uani 1 1 d . . . . .
N19 N 0.8837(3) 0.5860(2) 0.21017(17) 0.0208(8) Uani 1 1 d . . . . .
N16 N 0.7754(2) 0.9207(2) 0.30561(16) 0.0182(8) Uani 1 1 d . . . . .
N9 N 0.5078(2) 0.2465(2) 0.21610(16) 0.0189(8) Uani 1 1 d . . . . .
F4 F 0.2347(3) -0.1230(2) -0.0885(2) 0.0662(13) Uani 1 1 d . . . . .
N12 N 0.2700(3) 0.2903(2) 0.09505(16) 0.0214(9) Uani 1 1 d . . . . .
N21 N 0.8095(3) 0.5158(2) 0.28028(17) 0.0213(9) Uani 1 1 d . . . . .
O25 O -0.0146(3) 0.1838(3) 0.36642(18) 0.0524(13) Uani 1 1 d . . . . .
O26 O 0.6157(3) 0.3257(3) 0.41323(16) 0.0472(12) Uani 1 1 d . . . . .
N23 N 0.9022(3) 0.6772(2) 0.44330(17) 0.0251(9) Uani 1 1 d . . . . .
H23A H 0.923534 0.695655 0.476293 0.030 Uiso 1 1 calc R U . . .
N10 N 0.4257(3) 0.2328(2) 0.11276(16) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.0485(3) 0.1604(2) 0.26688(17) 0.0240(9) Uani 1 1 d . . . . .
H2 H 0.029554 0.165115 0.297471 0.029 Uiso 1 1 calc R U . . .
O6 O 0.4257(3) 0.3857(2) 0.15049(18) 0.0416(11) Uani 1 1 d D U . . .
H6 H 0.471(2) 0.383(2) 0.136(2) 0.062 Uiso 1 1 d D U . . .
O28 O 0.4865(3) 0.2864(3) 0.4412(2) 0.0506(12) Uani 1 1 d . . . . .
N14 N 0.7252(3) 0.7677(2) 0.44094(18) 0.0270(10) Uani 1 1 d . . . . .
H14 H 0.712202 0.751201 0.469781 0.032 Uiso 1 1 calc R U . . .
N15 N 0.7806(3) 0.8609(2) 0.39878(17) 0.0205(8) Uani 1 1 d . . . . .
N13 N 0.6987(3) 0.7301(2) 0.39003(17) 0.0211(8) Uani 1 1 d . . . . .
N20 N 0.8340(3) 0.5227(2) 0.19161(18) 0.0259(9) Uani 1 1 d . . . . .
H20 H 0.826246 0.505832 0.157352 0.031 Uiso 1 1 calc R U . . .
N3 N 0.0345(2) 0.1773(2) 0.17499(17) 0.0199(8) Uani 1 1 d . . . . .
N11 N 0.3101(3) 0.2693(2) 0.05114(16) 0.0236(9) Uani 1 1 d . . . . .
H11 H 0.288258 0.279003 0.018499 0.028 Uiso 1 1 calc R U . . .
N22 N 0.8331(3) 0.5811(2) 0.38289(17) 0.0210(9) Uani 1 1 d . . . . .
C1 C 1.1006(3) 0.7452(3) 0.2460(2) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.9534(3) 0.7762(3) 0.4104(2) 0.0217(10) Uani 1 1 d . . . . .
H2A H 0.971860 0.793236 0.447340 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3362(3) 0.0733(3) 0.1013(2) 0.0208(10) Uani 1 1 d . . . . .
H3 H 0.354113 0.055759 0.068706 0.025 Uiso 1 1 calc R U . . .
N4 N 0.1059(3) 0.1604(2) 0.08525(16) 0.0210(8) Uani 1 1 d . . . . .
C4 C 0.9710(3) 0.8229(2) 0.3691(2) 0.0191(10) Uani 1 1 d . . . . .
O29 O 0.2031(4) 0.5502(3) -0.0777(2) 0.0696(16) Uani 1 1 d . . . . .
C5 C 0.8247(3) 0.9270(3) 0.4035(2) 0.0224(10) Uani 1 1 d . . . . .
C6 C 1.0372(3) 0.8771(3) 0.3854(2) 0.0247(11) Uani 1 1 d . . . . .
H6A H 1.066283 0.883354 0.421668 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5479(3) 0.2053(3) 0.1793(2) 0.0208(10) Uani 1 1 d . . . . .
C8 C 0.3853(3) 0.1108(2) 0.20128(19) 0.0156(9) Uani 1 1 d . . . . .
C9 C 0.2332(3) 0.0529(3) 0.31308(19) 0.0201(10) Uani 1 1 d . . . . .
F5 F -0.0843(3) 0.3320(3) 0.3717(2) 0.0867(17) Uani 1 1 d . . . . .
C10 C 0.6644(3) 0.6250(2) 0.2900(2) 0.0191(10) Uani 1 1 d . . . . .
C11 C 0.5013(3) 0.1981(3) 0.1215(2) 0.0207(10) Uani 1 1 d . . . . .
C12 C 0.3930(3) 0.0670(3) 0.1527(2) 0.0220(10) Uani 1 1 d . . . . .
C13 C 0.1418(3) 0.3385(3) 0.1243(2) 0.0231(10) Uani 1 1 d . . . . .
C14 C 0.3218(3) -0.0385(3) 0.2742(2) 0.0200(10) Uani 1 1 d . . . . .
C15 C 0.9225(3) 0.6117(3) 0.1736(2) 0.0245(11) Uani 1 1 d . . . . .
H15 H 0.906755 0.590909 0.137336 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2698(3) 0.0342(3) 0.3655(2) 0.0263(11) Uani 1 1 d . . . . .
H16 H 0.251351 0.057264 0.396419 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8245(3) 0.9589(3) 0.3507(2) 0.0209(10) Uani 1 1 d . . . . .
C18 C 0.6268(3) 0.5809(3) 0.2413(2) 0.0255(11) Uani 1 1 d . . . . .
C19 C 0.6605(3) 0.6663(3) 0.3886(2) 0.0257(11) Uani 1 1 d . . . . .
H19 H 0.651678 0.650375 0.421641 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1320(3) 0.7657(3) 0.2012(2) 0.0314(12) Uani 1 1 d . . . . .
H20A H 1.180223 0.797400 0.206419 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6186(3) 0.8244(3) 0.1742(2) 0.0234(10) Uani 1 1 d . . . . .
H21A H 0.620807 0.846173 0.142191 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6308(3) 0.6185(3) 0.3383(2) 0.0240(11) Uani 1 1 d . . . . .
C23 C 0.1955(3) 0.3174(3) 0.0833(2) 0.0236(10) Uani 1 1 d . . . . .
H23 H 0.174476 0.323960 0.046745 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2321(3) 0.4891(3) 0.2594(2) 0.0226(10) Uani 1 1 d . . . . .
C25 C 0.4024(3) 0.3697(3) 0.3266(2) 0.0213(10) Uani 1 1 d . . . . .
H25 H 0.430459 0.368326 0.362701 0.026 Uiso 1 1 calc R U . . .
C26 C 0.3565(3) -0.0557(3) 0.3256(2) 0.0253(11) Uani 1 1 d . . . . .
H26 H 0.396315 -0.092599 0.329858 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3849(3) 0.2329(3) 0.0605(2) 0.0204(10) Uani 1 1 d . . . . .
C28 C 0.8558(3) 0.6118(3) 0.4341(2) 0.0240(10) Uani 1 1 d . . . . .
C29 C 0.9495(3) 0.8603(3) 0.2773(2) 0.0199(10) Uani 1 1 d . . . . .
C30 C 0.7724(3) 0.4803(3) 0.3161(2) 0.0221(10) Uani 1 1 d . . . . .
C31 C 0.4605(3) 0.0163(3) 0.1536(2) 0.0254(11) Uani 1 1 d . . . . .
H31 H 0.467642 -0.011561 0.121199 0.030 Uiso 1 1 calc R U . . .
C32 C 0.9883(3) 0.6702(3) 0.1850(2) 0.0219(10) Uani 1 1 d . . . . .
C33 C 0.0743(3) 0.3861(3) 0.1095(2) 0.0288(12) Uani 1 1 d . . . . .
H33 H 0.064598 0.401805 0.074503 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5477(3) 0.2559(3) 0.26908(19) 0.0179(9) Uani 1 1 d . . . . .
C35 C 0.1016(4) 0.1591(3) -0.0123(2) 0.0288(11) Uani 1 1 d . . . . .
H35 H 0.127422 0.147049 -0.042835 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4160(4) 0.1961(3) 0.0155(2) 0.0266(11) Uani 1 1 d . . . . .
H36 H 0.386750 0.197228 -0.020403 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2920(3) 0.4310(2) 0.2644(2) 0.0189(10) Uani 1 1 d . . . . .
C38 C 0.5543(3) 0.7670(3) 0.1707(2) 0.0227(10) Uani 1 1 d . . . . .
C39 C 0.8668(3) 1.0243(3) 0.3481(2) 0.0273(11) Uani 1 1 d . . . . .
H39 H 0.900434 1.048993 0.379437 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5042(3) 0.0479(3) 0.2508(2) 0.0236(10) Uani 1 1 d . . . . .
H40 H 0.539943 0.040138 0.283557 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1610(3) 0.1004(3) 0.30792(19) 0.0211(10) Uani 1 1 d . . . . .
H41 H 0.138277 0.113591 0.339565 0.025 Uiso 1 1 calc R U . . .
C42 C 1.0919(4) 0.7395(3) 0.1482(2) 0.0324(13) Uani 1 1 d . . . . .
H42 H 1.112923 0.754377 0.118092 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7726(3) 0.8320(3) 0.4453(2) 0.0220(10) Uani 1 1 d . . . . .
C44 C 0.2609(3) 0.0185(2) 0.26555(19) 0.0180(9) Uani 1 1 d . . . . .
C45 C 0.3098(3) 0.4587(3) 0.3642(2) 0.0306(12) Uani 1 1 d . . . . .
H45 H 0.335812 0.449342 0.399294 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7684(3) 0.9494(3) 0.2572(2) 0.0220(10) Uani 1 1 d . . . . .
C47 C 0.7970(3) 0.4866(3) 0.2276(2) 0.0237(10) Uani 1 1 d . . . . .
C48 C 0.3317(3) 0.4181(3) 0.3177(2) 0.0244(11) Uani 1 1 d . . . . .
C49 C 0.1043(3) 0.3395(3) 0.2142(2) 0.0219(10) Uani 1 1 d . . . . .
C50 C 0.3315(3) -0.0172(3) 0.3721(2) 0.0291(12) Uani 1 1 d . . . . .
H50 H 0.357095 -0.026673 0.407280 0.035 Uiso 1 1 calc R U . . .
C51 C -0.1185(3) 0.2475(3) 0.1799(3) 0.0322(13) Uani 1 1 d . . . . .
H51 H -0.170237 0.270776 0.181271 0.039 Uiso 1 1 calc R U . . .
C52 C 1.0256(3) 0.6979(3) 0.2387(2) 0.0218(10) Uani 1 1 d . . . . .
C53 C 0.5349(3) 0.7386(3) 0.2184(2) 0.0210(10) Uani 1 1 d . . . . .
C54 C 0.7899(3) 0.5141(3) 0.3739(2) 0.0233(10) Uani 1 1 d . . . . .
C55 C 0.7478(4) 0.4222(3) 0.2079(2) 0.0307(12) Uani 1 1 d . . . . .
H55 H 0.739971 0.403712 0.170970 0.037 Uiso 1 1 calc R U . . .
C56 C 0.0034(3) 0.1867(3) 0.2216(2) 0.0228(10) Uani 1 1 d . . . . .
C57 C 0.6273(3) 0.2262(3) 0.2877(2) 0.0240(10) Uani 1 1 d . . . . .
H57 H 0.653439 0.234347 0.324519 0.029 Uiso 1 1 calc R U . . .
C58 C 0.1415(3) 0.1434(3) 0.0399(2) 0.0228(10) Uani 1 1 d . . . . .
C59 C 0.5674(3) 0.5632(3) 0.3384(2) 0.0300(12) Uani 1 1 d . . . . .
H59 H 0.547940 0.556541 0.370873 0.036 Uiso 1 1 calc R U . . .
C60 C 0.5635(3) 0.5282(3) 0.2422(3) 0.0299(12) Uani 1 1 d . . . . .
H60 H 0.540119 0.498596 0.210075 0.036 Uiso 1 1 calc R U . . .
C61 C 0.9237(3) 0.8148(2) 0.3157(2) 0.0183(9) Uani 1 1 d . . . . .
C62 C 0.8378(4) 0.5793(3) 0.4804(2) 0.0334(13) Uani 1 1 d . . . . .
H62 H 0.855744 0.601784 0.516117 0.040 Uiso 1 1 calc R U . . .
F6 F 0.6363(4) 0.4364(4) 0.5120(3) 0.141(4) Uani 1 1 d . . . . .
C63 C 0.3675(4) 0.6264(4) 0.2590(3) 0.0403(15) Uani 1 1 d . . . . .
H63A H 0.373229 0.579344 0.239058 0.060 Uiso 1 1 calc R U . . .
H63B H 0.317939 0.649797 0.240916 0.060 Uiso 1 1 calc R U . . .
H63C H 0.360451 0.619691 0.295863 0.060 Uiso 1 1 calc R U . . .
C64 C -0.0857(3) 0.2398(3) 0.1304(2) 0.0281(11) Uani 1 1 d . . . . .
H64 H -0.114678 0.258459 0.099066 0.034 Uiso 1 1 calc R U . . .
C65 C -0.0102(3) 0.2040(3) 0.1295(2) 0.0225(10) Uani 1 1 d . . . . .
C66 C 0.0848(4) 0.3478(3) 0.3075(2) 0.0349(13) Uani 1 1 d . . . . .
H66A H 0.108341 0.328921 0.341487 0.052 Uiso 1 1 calc R U . . .
H66B H 0.023724 0.337216 0.299059 0.052 Uiso 1 1 calc R U . . .
H66C H 0.095510 0.400151 0.311200 0.052 Uiso 1 1 calc R U . . .
C67 C 0.4602(3) 0.6915(3) 0.2118(2) 0.0256(11) Uani 1 1 d . . . . .
C68 C 0.8098(3) 1.0165(3) 0.2522(2) 0.0262(11) Uani 1 1 d . . . . .
H68 H 0.803793 1.035423 0.218396 0.031 Uiso 1 1 calc R U . . .
C69 C 0.0275(3) 0.1913(3) 0.0787(2) 0.0231(10) Uani 1 1 d . . . . .
C70 C 0.5032(4) 0.7445(3) 0.1189(2) 0.0333(12) Uani 1 1 d . . . . .
H70 H 0.516929 0.762253 0.087587 0.040 Uiso 1 1 calc R U . . .
C71 C 0.8633(3) 0.9628(3) 0.4534(2) 0.0270(11) Uani 1 1 d . . . . .
H71 H 0.893781 1.007272 0.455279 0.032 Uiso 1 1 calc R U . . .
C72 C 0.4402(3) 0.0993(3) 0.2506(2) 0.0202(10) Uani 1 1 d . . . . .
C73 C 0.0389(3) 0.3876(3) 0.1996(2) 0.0285(12) Uani 1 1 d . . . . .
H73 H 0.005763 0.405399 0.225377 0.034 Uiso 1 1 calc R U . . .
C74 C 0.1541(3) 0.3117(2) 0.1753(2) 0.0202(10) Uani 1 1 d . . . . .
C75 C 0.7231(4) 0.4162(3) 0.2998(2) 0.0321(12) Uani 1 1 d . . . . .
H75 H 0.698325 0.392794 0.325104 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5344(3) 0.1599(3) 0.0794(2) 0.0282(11) Uani 1 1 d . . . . .
H76 H 0.585636 0.135247 0.086786 0.034 Uiso 1 1 calc R U . . .
C77 C -0.0750(3) 0.2214(3) 0.2255(2) 0.0256(11) Uani 1 1 d . . . . .
H77 H -0.096164 0.226034 0.258377 0.031 Uiso 1 1 calc R U . . .
C78 C 0.6654(3) 0.1849(3) 0.2503(2) 0.0266(11) Uani 1 1 d . . . . .
H78 H 0.717944 0.163897 0.261674 0.032 Uiso 1 1 calc R U . . .
C79 C 0.8586(3) 1.0532(3) 0.2978(2) 0.0289(12) Uani 1 1 d . . . . .
H79 H 0.886548 1.097706 0.295499 0.035 Uiso 1 1 calc R U . . .
C80 C 0.7929(4) 0.5135(3) 0.4704(3) 0.0380(14) Uani 1 1 d . . . . .
H80 H 0.777902 0.491215 0.499607 0.046 Uiso 1 1 calc R U . . .
O30 O 0.6224(4) 0.2736(4) 0.4996(2) 0.087(2) Uani 1 1 d . . . . .
C81 C 1.0593(3) 0.9211(3) 0.3480(2) 0.0300(12) Uani 1 1 d . . . . .
H81 H 1.102834 0.957298 0.358987 0.036 Uiso 1 1 calc R U . . .
C82 C 0.0227(3) 0.4095(3) 0.1468(3) 0.0320(13) Uani 1 1 d . . . . .
H82 H -0.022950 0.439724 0.136664 0.038 Uiso 1 1 calc R U . . .
C83 C 0.3969(3) -0.1333(3) 0.2300(2) 0.0304(12) Uani 1 1 d . . . . .
H83A H 0.452182 -0.115270 0.250069 0.046 Uiso 1 1 calc R U . . .
H83B H 0.402762 -0.154003 0.193688 0.046 Uiso 1 1 calc R U . . .
H83C H 0.374570 -0.170580 0.248875 0.046 Uiso 1 1 calc R U . . .
C84 C 0.6262(3) 0.1741(3) 0.1951(2) 0.0252(11) Uani 1 1 d . . . . .
H84 H 0.652298 0.146305 0.169368 0.030 Uiso 1 1 calc R U . . .
F7 F 0.5208(5) 0.4442(2) 0.4580(2) 0.102(2) Uani 1 1 d . . . . .
C85 C 0.4904(4) 0.1586(3) 0.0260(2) 0.0308(12) Uani 1 1 d . . . . .
H85 H 0.511297 0.132370 -0.002797 0.037 Uiso 1 1 calc R U . . .
C86 C 0.6172(4) 0.5596(3) 0.1442(2) 0.0382(14) Uani 1 1 d . . . . .
H86A H 0.647827 0.571279 0.115765 0.057 Uiso 1 1 calc R U . . .
H86B H 0.559667 0.576954 0.136712 0.057 Uiso 1 1 calc R U . . .
H86C H 0.615015 0.507198 0.145136 0.057 Uiso 1 1 calc R U . . .
C87 C 1.0225(4) 0.6923(3) 0.1399(2) 0.0313(12) Uani 1 1 d . . . . .
H87 H 0.997089 0.674166 0.104146 0.038 Uiso 1 1 calc R U . . .
C88 C 0.9307(4) 0.8859(3) 0.1836(2) 0.0330(12) Uani 1 1 d . . . . .
H88A H 0.893468 0.872057 0.148930 0.049 Uiso 1 1 calc R U . . .
H88B H 0.988883 0.873879 0.180551 0.049 Uiso 1 1 calc R U . . .
H88C H 0.928082 0.937925 0.193489 0.049 Uiso 1 1 calc R U . . .
C89 C 0.2094(4) -0.0551(3) -0.0799(2) 0.0340(13) Uani 1 1 d . . . . .
C90 C 0.5343(4) 0.5191(3) 0.2911(3) 0.0337(13) Uani 1 1 d . . . . .
H90 H 0.492197 0.483036 0.291576 0.040 Uiso 1 1 calc R U . . .
C91 C 0.7690(4) 0.4791(3) 0.4168(2) 0.0323(12) Uani 1 1 d . . . . .
H91 H 0.739719 0.433546 0.410140 0.039 Uiso 1 1 calc R U . . .
C92 C 0.4336(4) 0.6968(3) 0.1139(3) 0.0393(14) Uani 1 1 d . . . . .
H92 H 0.400701 0.682245 0.079381 0.047 Uiso 1 1 calc R U . . .
C93 C 0.8092(3) 0.8656(3) 0.4979(2) 0.0274(11) Uani 1 1 d . . . . .
H93 H 0.802049 0.844550 0.529440 0.033 Uiso 1 1 calc R U . . .
C94 C 1.0167(3) 0.9114(3) 0.2937(2) 0.0264(11) Uani 1 1 d . . . . .
H94 H 1.033619 0.939720 0.268077 0.032 Uiso 1 1 calc R U . . .
C95 C 0.2110(3) 0.5284(3) 0.3051(2) 0.0306(12) Uani 1 1 d . . . . .
H95 H 0.171207 0.565257 0.301106 0.037 Uiso 1 1 calc R U . . .
C96 C 0.8560(4) 0.9310(3) 0.5014(2) 0.0360(13) Uani 1 1 d . . . . .
H96 H 0.882584 0.953864 0.535529 0.043 Uiso 1 1 calc R U . . .
C97 C -0.0150(4) 0.2076(3) 0.0280(2) 0.0329(12) Uani 1 1 d . . . . .
H97 H -0.068878 0.228461 0.024302 0.039 Uiso 1 1 calc R U . . .
C98 C 0.0252(4) 0.1921(3) -0.0177(2) 0.0351(13) Uani 1 1 d . . . . .
H98 H -0.001018 0.204472 -0.051932 0.042 Uiso 1 1 calc R U . . .
C99 C 0.5145(3) 0.0082(3) 0.2014(2) 0.0282(12) Uani 1 1 d . . . . .
H99 H 0.559169 -0.024380 0.201182 0.034 Uiso 1 1 calc R U . . .
C100 C 1.2122(4) 0.8123(3) 0.3105(3) 0.0403(15) Uani 1 1 d . . . . .
H10J H 1.199470 0.857091 0.294177 0.060 Uiso 1 1 calc R U . . .
H10K H 1.257355 0.788127 0.294908 0.060 Uiso 1 1 calc R U . . .
H10L H 1.230592 0.823360 0.349557 0.060 Uiso 1 1 calc R U . . .
C101 C 0.7113(4) 0.3872(3) 0.2448(3) 0.0336(13) Uani 1 1 d . . . . .
H101 H 0.678466 0.343898 0.233051 0.040 Uiso 1 1 calc R U . . .
C102 C 0.4121(4) 0.6700(3) 0.1610(3) 0.0356(13) Uani 1 1 d . . . . .
H102 H 0.364886 0.637537 0.157630 0.043 Uiso 1 1 calc R U . . .
C103 C 0.1415(4) 0.5580(3) 0.1984(3) 0.0362(13) Uani 1 1 d . . . . .
H10A H 0.092103 0.546438 0.214219 0.054 Uiso 1 1 calc R U . . .
H10B H 0.123871 0.560807 0.159661 0.054 Uiso 1 1 calc R U . . .
H10C H 0.167223 0.604401 0.215789 0.054 Uiso 1 1 calc R U . . .
C104 C 0.2493(4) 0.5130(3) 0.3577(3) 0.0363(14) Uani 1 1 d . . . . .
H104 H 0.234248 0.539259 0.388564 0.044 Uiso 1 1 calc R U . . .
C105 C 1.0095(4) 0.5144(3) 0.3844(3) 0.0428(15) Uani 1 1 d D . . . .
H10M H 0.967808 0.474936 0.370644 0.064 Uiso 1 1 calc R U . . .
H10N H 1.003258 0.532863 0.421084 0.064 Uiso 1 1 calc R U . . .
H10O H 1.066505 0.496513 0.384781 0.064 Uiso 1 1 calc R U . . .
F8 F -0.1148(6) 0.3213(4) 0.4511(3) 0.158(4) Uani 1 1 d . . . . .
C106 C 0.4734(4) 0.1304(3) 0.3471(2) 0.0291(12) Uani 1 1 d . . . . .
H10D H 0.458692 0.165328 0.375317 0.044 Uiso 1 1 calc R U . . .
H10E H 0.533732 0.136126 0.345912 0.044 Uiso 1 1 calc R U . . .
H10F H 0.461152 0.081363 0.354950 0.044 Uiso 1 1 calc R U . . .
F9 F -0.1755(3) 0.2516(5) 0.3833(4) 0.152(4) Uani 1 1 d . . . . .
C107 C 0.0408(4) -0.0017(3) 0.0826(3) 0.0399(14) Uani 1 1 d D . . . .
H10G H 0.014122 -0.047542 0.087517 0.060 Uiso 1 1 calc R U . . .
H10H H 0.066079 -0.007651 0.049960 0.060 Uiso 1 1 calc R U . . .
H10I H -0.001759 0.035283 0.079002 0.060 Uiso 1 1 calc R U . . .
C108 C 0.5631(5) 0.4021(4) 0.4932(3) 0.0507(18) Uani 1 1 d . . . . .
C109 C 0.6061(5) 0.9400(4) 0.3787(3) 0.058(2) Uani 1 1 d D . . . .
H10P H 0.551746 0.962282 0.368317 0.088 Uiso 1 1 calc R U . . .
H10Q H 0.651824 0.971691 0.372534 0.088 Uiso 1 1 calc R U . . .
H10R H 0.614149 0.932600 0.416996 0.088 Uiso 1 1 calc R U . . .
F10 F 0.1555(7) 0.5294(4) 0.0596(3) 0.161(3) Uani 1 1 d . U . . .
O31 O 0.1916(7) 0.4393(4) -0.0356(3) 0.125(3) Uani 1 1 d . . . . .
C110 C -0.1026(6) 0.2851(5) 0.4056(4) 0.071(3) Uani 1 1 d . . . . .
O32 O 0.3005(5) 0.5377(7) 0.0029(4) 0.148(4) Uani 1 1 d . . . . .
C111 C 0.3728(6) 0.4553(5) 0.1284(4) 0.071(2) Uani 1 1 d D U . . .
H11A H 0.347459 0.479809 0.157545 0.107 Uiso 1 1 calc R U . . .
H11B H 0.328199 0.438238 0.097924 0.107 Uiso 1 1 calc R U . . .
H11C H 0.411505 0.489041 0.116766 0.107 Uiso 1 1 calc R U . . .
C112 C 0.7516(6) 0.1509(5) 0.4718(4) 0.072(2) Uani 1 1 d . . . . .
H11V H 0.813057 0.155831 0.472168 0.087 Uiso 1 1 calc R U . . .
H11W H 0.730913 0.199963 0.479495 0.087 Uiso 1 1 calc R U . . .
C113 C 0.1446(12) 0.5581(6) 0.0119(5) 0.122(4) Uani 1 1 d . U . . .
F11 F 0.0680(7) 0.5396(8) -0.0130(6) 0.222(5) Uani 1 1 d . U . . .
F12 F 0.1547(10) 0.6268(4) 0.0181(4) 0.231(6) Uani 1 1 d . U . . .
O33 O 0.4676(3) -0.2140(2) 0.34749(16) 0.0360(9) Uani 1 1 d D . . . .
H33A H 0.468280 -0.247102 0.322576 0.054 Uiso 1 1 calc R U . . .
O34 O 0.2093(3) -0.0957(2) 0.13292(17) 0.0391(10) Uani 1 1 d D . . . .
H34 H 0.245321 -0.088518 0.161241 0.059 Uiso 1 1 calc R U . . .
O35 O 0.1271(3) 0.6667(2) 0.37781(18) 0.0429(10) Uani 1 1 d D . . . .
H35A H 0.124533 0.695251 0.354179 0.064 Uiso 1 1 calc R U . . .
O36 O 0.3176(3) 0.2781(3) 0.46101(18) 0.0597(14) Uani 1 1 d D . . . .
H36A H 0.369216 0.281222 0.459838 0.089 Uiso 1 1 calc R U . . .
O37 O 0.2329(5) 0.2954(3) -0.05621(18) 0.077(2) Uani 1 1 d D . . . .
H37 H 0.222483 0.339306 -0.055795 0.116 Uiso 1 1 calc R U . . .
O38 O 0.6972(5) 0.3159(4) 0.0745(3) 0.091(2) Uani 1 1 d D . . . .
H38 H 0.662919 0.347795 0.065990 0.136 Uiso 1 1 calc R U . . .
C114 C 0.2316(5) 0.2654(4) -0.1100(2) 0.0442(15) Uani 1 1 d D . . . .
H11P H 0.237738 0.213076 -0.110941 0.066 Uiso 1 1 calc R U . . .
H11Q H 0.278264 0.286752 -0.123959 0.066 Uiso 1 1 calc R U . . .
H11R H 0.177803 0.275399 -0.132377 0.066 Uiso 1 1 calc R U . . .
C115 C 0.4426(5) -0.2437(4) 0.3931(3) 0.0515(18) Uani 1 1 d D . . . .
H11D H 0.389722 -0.272336 0.381117 0.077 Uiso 1 1 calc R U . . .
H11E H 0.434160 -0.204363 0.420269 0.077 Uiso 1 1 calc R U . . .
H11F H 0.486825 -0.274603 0.408904 0.077 Uiso 1 1 calc R U . . .
C116 C 0.2496(5) -0.1246(4) 0.0889(3) 0.0568(19) Uani 1 1 d D . . . .
H11G H 0.289217 -0.161228 0.101267 0.085 Uiso 1 1 calc R U . . .
H11H H 0.280352 -0.085571 0.076577 0.085 Uiso 1 1 calc R U . . .
H11I H 0.206605 -0.146492 0.059044 0.085 Uiso 1 1 calc R U . . .
C117 C 0.2701(5) 0.2647(5) 0.4070(3) 0.058(2) Uani 1 1 d D . . . .
H11M H 0.209645 0.262089 0.408333 0.087 Uiso 1 1 calc R U . . .
H11N H 0.286582 0.218882 0.389767 0.087 Uiso 1 1 calc R U . . .
H11O H 0.281810 0.303914 0.386147 0.087 Uiso 1 1 calc R U . . .
C118 C 0.7007(6) 0.2662(5) 0.0283(3) 0.072(2) Uani 1 1 d D . . . .
H11S H 0.654849 0.275107 -0.000970 0.109 Uiso 1 1 calc R U . . .
H11T H 0.694643 0.216835 0.037420 0.109 Uiso 1 1 calc R U . . .
H11U H 0.755156 0.272560 0.016707 0.109 Uiso 1 1 calc R U . . .
C119 C 0.1754(6) 0.6999(5) 0.4272(3) 0.075(3) Uani 1 1 d D . . . .
H11J H 0.227872 0.721420 0.420209 0.112 Uiso 1 1 calc R U . . .
H11K H 0.188943 0.663550 0.452412 0.112 Uiso 1 1 calc R U . . .
H11L H 0.142656 0.737643 0.443055 0.112 Uiso 1 1 calc R U . . .
O39 O 0.5327(5) 0.3704(3) 0.0767(3) 0.087(2) Uani 1 1 d D . . . .
C120 C 0.5012(7) 0.3964(6) 0.0243(4) 0.099(4) Uani 1 1 d D . . . .
H12A H 0.509243 0.359620 -0.004814 0.149 Uiso 1 1 calc R U . . .
H12B H 0.532316 0.440943 0.021260 0.149 Uiso 1 1 calc R U . . .
H12C H 0.440908 0.405849 0.021401 0.149 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 Dy2 34.31(8) . . ?
O2 Dy1 O3 66.50(11) . . ?
O2 Dy1 O5 132.60(11) . . ?
O2 Dy1 N6 68.71(12) . . ?
O2 Dy1 N1 107.20(12) . . ?
O2 Dy1 N3 144.44(11) . . ?
O2 Dy1 N4 118.65(12) . . ?
O3 Dy1 Dy2 34.09(8) . . ?
O3 Dy1 O5 152.96(12) . . ?
O3 Dy1 N6 97.74(12) . . ?
O3 Dy1 N1 96.26(12) . . ?
O3 Dy1 N3 79.71(12) . . ?
O3 Dy1 N4 82.27(12) . . ?
O1 Dy1 Dy2 113.61(9) . . ?
O1 Dy1 O2 79.85(12) . . ?
O1 Dy1 O3 138.16(12) . . ?
O1 Dy1 O5 68.88(12) . . ?
O1 Dy1 N6 92.12(12) . . ?
O1 Dy1 N1 69.95(12) . . ?
O1 Dy1 N3 123.35(12) . . ?
O1 Dy1 N4 137.67(12) . . ?
O5 Dy1 Dy2 152.19(9) . . ?
O5 Dy1 N6 77.57(13) . . ?
O5 Dy1 N1 94.74(13) . . ?
O5 Dy1 N3 82.91(12) . . ?
O5 Dy1 N4 71.56(13) . . ?
N6 Dy1 Dy2 74.67(9) . . ?
N1 Dy1 Dy2 112.35(9) . . ?
N1 Dy1 N6 162.07(13) . . ?
N3 Dy1 Dy2 113.71(9) . . ?
N3 Dy1 N6 129.22(13) . . ?
N3 Dy1 N1 64.53(14) . . ?
N4 Dy1 Dy2 94.83(9) . . ?
N4 Dy1 N6 64.90(13) . . ?
N4 Dy1 N1 128.41(13) . . ?
N4 Dy1 N3 64.52(13) . . ?
O2 Dy2 Dy1 33.61(8) . . ?
O2 Dy2 N7 96.58(12) . . ?
O2 Dy2 N9 79.53(12) . . ?
O2 Dy2 N12 97.81(12) . . ?
O2 Dy2 N10 83.01(11) . . ?
O2 Dy2 O6 153.23(12) . . ?
O3 Dy2 Dy1 34.02(7) . . ?
O3 Dy2 O2 65.76(11) . . ?
O3 Dy2 N7 109.55(11) . . ?
O3 Dy2 N9 144.11(12) . . ?
O3 Dy2 N12 68.57(12) . . ?
O3 Dy2 N10 117.80(12) . . ?
O3 Dy2 O6 130.93(14) . . ?
O4 Dy2 Dy1 111.38(9) . . ?
O4 Dy2 O2 134.90(11) . . ?
O4 Dy2 O3 78.18(11) . . ?
O4 Dy2 N7 70.18(13) . . ?
O4 Dy2 N9 125.59(13) . . ?
O4 Dy2 N12 93.02(13) . . ?
O4 Dy2 N10 139.85(13) . . ?
O4 Dy2 O6 71.79(13) . . ?
N7 Dy2 Dy1 113.66(9) . . ?
N7 Dy2 N12 162.88(13) . . ?
N9 Dy2 Dy1 112.96(9) . . ?
N9 Dy2 N7 64.19(12) . . ?
N9 Dy2 N12 127.78(12) . . ?
N9 Dy2 N10 63.80(13) . . ?
N12 Dy2 Dy1 74.86(9) . . ?
N10 Dy2 Dy1 94.71(9) . . ?
N10 Dy2 N7 127.11(13) . . ?
N10 Dy2 N12 64.12(13) . . ?
O6 Dy2 Dy1 149.97(11) . . ?
O6 Dy2 N7 95.73(14) . . ?
O6 Dy2 N9 84.62(15) . . ?
O6 Dy2 N12 75.15(15) . . ?
O6 Dy2 N10 70.61(13) . . ?
O27 Dy3 Dy4 35.00(7) . . ?
O27 Dy3 O21 151.84(12) . . ?
O27 Dy3 N18 96.48(12) . . ?
O27 Dy3 N16 78.68(11) . . ?
O27 Dy3 N15 83.64(12) . . ?
O27 Dy3 N13 99.20(12) . . ?
O11 Dy3 Dy4 33.97(8) . . ?
O11 Dy3 O27 66.86(11) . . ?
O11 Dy3 O21 135.68(12) . . ?
O11 Dy3 N18 107.75(12) . . ?
O11 Dy3 N16 144.01(11) . . ?
O11 Dy3 N15 119.12(13) . . ?
O11 Dy3 N13 69.40(12) . . ?
O18 Dy3 Dy4 112.07(9) . . ?
O18 Dy3 O27 137.42(11) . . ?
O18 Dy3 O11 78.52(12) . . ?
O18 Dy3 O21 70.62(13) . . ?
O18 Dy3 N18 70.62(12) . . ?
O18 Dy3 N16 125.51(13) . . ?
O18 Dy3 N15 136.65(12) . . ?
O18 Dy3 N13 90.62(13) . . ?
O21 Dy3 Dy4 154.79(10) . . ?
O21 Dy3 N18 91.34(13) . . ?
O21 Dy3 N16 80.27(12) . . ?
O21 Dy3 N15 70.44(13) . . ?
O21 Dy3 N13 79.74(13) . . ?
N18 Dy3 Dy4 113.44(9) . . ?
N18 Dy3 N13 161.08(13) . . ?
N16 Dy3 Dy4 113.53(9) . . ?
N16 Dy3 N18 65.00(13) . . ?
N16 Dy3 N15 64.43(13) . . ?
N16 Dy3 N13 128.63(13) . . ?
N15 Dy3 Dy4 95.78(9) . . ?
N15 Dy3 N18 128.32(13) . . ?
N15 Dy3 N13 64.34(13) . . ?
N13 Dy3 Dy4 75.21(9) . . ?
O27 Dy4 Dy3 35.05(7) . . ?
O27 Dy4 O17 133.69(12) . . ?
O27 Dy4 N24 69.57(12) . . ?
O27 Dy4 N19 106.17(12) . . ?
O27 Dy4 N21 144.77(12) . . ?
O27 Dy4 N22 120.47(12) . . ?
O23 Dy4 Dy3 112.74(9) . . ?
O23 Dy4 O27 78.04(11) . . ?
O23 Dy4 O11 137.66(12) . . ?
O23 Dy4 O17 70.36(13) . . ?
O23 Dy4 N24 92.07(12) . . ?
O23 Dy4 N19 70.49(13) . . ?
O23 Dy4 N21 124.29(13) . . ?
O23 Dy4 N22 137.04(13) . . ?
O11 Dy4 Dy3 33.74(8) . . ?
O11 Dy4 O27 66.69(11) . . ?
O11 Dy4 O17 151.98(12) . . ?
O11 Dy4 N24 96.64(12) . . ?
O11 Dy4 N19 96.93(12) . . ?
O11 Dy4 N21 80.29(12) . . ?
O11 Dy4 N22 82.98(12) . . ?
O17 Dy4 Dy3 152.55(9) . . ?
O17 Dy4 N24 78.49(13) . . ?
O17 Dy4 N19 94.36(13) . . ?
O17 Dy4 N21 81.53(13) . . ?
O17 Dy4 N22 69.94(13) . . ?
N24 Dy4 Dy3 74.18(9) . . ?
N24 Dy4 N19 162.55(13) . . ?
N24 Dy4 N22 64.49(13) . . ?
N19 Dy4 Dy3 112.59(9) . . ?
N21 Dy4 Dy3 113.95(9) . . ?
N21 Dy4 N24 128.66(13) . . ?
N21 Dy4 N19 64.74(13) . . ?
N21 Dy4 N22 64.27(13) . . ?
N22 Dy4 Dy3 95.63(9) . . ?
N22 Dy4 N19 128.22(13) . . ?
O12 S1 C89 102.5(3) . . ?
O19 S1 O12 113.3(2) . . ?
O19 S1 C89 103.6(3) . . ?
O24 S1 O12 116.1(2) . . ?
O24 S1 O19 115.8(2) . . ?
O24 S1 C89 103.0(3) . . ?
O20 S2 O22 115.5(3) . . ?
O20 S2 C110 104.6(3) . . ?
O22 S2 C110 102.8(4) . . ?
O25 S2 O20 114.9(3) . . ?
O25 S2 O22 113.6(3) . . ?
O25 S2 C110 103.4(4) . . ?
O26 S3 C108 104.4(3) . . ?
O28 S3 O26 113.0(3) . . ?
O28 S3 C108 102.5(3) . . ?
O30 S3 O26 115.9(3) . . ?
O30 S3 O28 114.9(4) . . ?
O30 S3 C108 104.1(4) . . ?
O29 S4 C113 101.8(6) . . ?
O31 S4 O29 114.0(4) . . ?
O31 S4 C113 102.3(5) . . ?
O32 S4 O29 111.0(5) . . ?
O32 S4 O31 121.7(6) . . ?
O32 S4 C113 102.7(7) . . ?
Dy1 O2 Dy2 112.08(13) . . ?
C8 O2 Dy1 117.6(3) . . ?
C8 O2 Dy2 125.7(3) . . ?
Dy1 O3 Dy2 111.89(12) . . ?
C74 O3 Dy1 125.9(3) . . ?
C74 O3 Dy2 117.6(3) . . ?
Dy4 O27 Dy3 109.95(12) . . ?
C61 O27 Dy3 125.4(3) . . ?
C61 O27 Dy4 117.7(3) . . ?
C44 O1 Dy1 137.1(3) . . ?
C52 O23 Dy4 138.7(3) . . ?
C37 O4 Dy2 141.0(3) . . ?
C18 O13 C86 116.9(4) . . ?
Dy3 O11 Dy4 112.29(13) . . ?
C10 O11 Dy3 117.3(3) . . ?
C10 O11 Dy4 125.5(3) . . ?
C53 O18 Dy3 141.0(3) . . ?
C49 O10 C66 117.2(4) . . ?
C72 O8 C106 116.8(4) . . ?
C14 O7 C83 117.1(4) . . ?
C29 O14 C88 117.4(4) . . ?
C1 O15 C100 116.9(4) . . ?
C67 O16 C63 117.7(4) . . ?
Dy4 O17 H17 108.7(14) . . ?
C105 O17 Dy4 138.8(3) . . ?
C105 O17 H17 104.8(15) . . ?
C24 O9 C103 117.0(4) . . ?
N18 N17 H17A 120.6 . . ?
C46 N17 H17A 120.6 . . ?
C46 N17 N18 118.9(4) . . ?
Dy3 O21 H21 111.7(14) . . ?
C109 O21 Dy3 137.2(4) . . ?
C109 O21 H21 108.4(15) . . ?
N17 N18 Dy3 116.1(3) . . ?
C21 N18 Dy3 129.1(3) . . ?
C21 N18 N17 114.8(4) . . ?
Dy1 O5 H5 109.5(14) . . ?
C107 O5 Dy1 139.3(3) . . ?
C107 O5 H5 107.5(15) . . ?
N23 N24 Dy4 117.2(3) . . ?
C2 N24 Dy4 126.5(3) . . ?
C2 N24 N23 115.7(4) . . ?
N8 N7 Dy2 117.1(3) . . ?
C25 N7 Dy2 128.6(3) . . ?
C25 N7 N8 114.1(4) . . ?
N5 N6 Dy1 117.0(3) . . ?
C3 N6 Dy1 126.2(3) . . ?
C3 N6 N5 116.4(4) . . ?
N6 N5 H5A 120.2 . . ?
C58 N5 N6 119.5(4) . . ?
C58 N5 H5A 120.2 . . ?
N7 N8 H8 119.9 . . ?
C34 N8 N7 120.2(4) . . ?
C34 N8 H8 119.9 . . ?
N2 N1 Dy1 116.7(3) . . ?
C41 N1 Dy1 128.0(3) . . ?
C41 N1 N2 115.0(4) . . ?
N20 N19 Dy4 116.3(3) . . ?
C15 N19 Dy4 128.7(3) . . ?
C15 N19 N20 114.8(4) . . ?
C17 N16 Dy3 122.5(3) . . ?
C46 N16 Dy3 119.3(3) . . ?
C46 N16 C17 117.9(4) . . ?
C7 N9 Dy2 122.2(3) . . ?
C34 N9 Dy2 119.8(3) . . ?
C34 N9 C7 117.5(4) . . ?
N11 N12 Dy2 117.3(3) . . ?
C23 N12 Dy2 126.0(3) . . ?
C23 N12 N11 116.1(4) . . ?
C30 N21 Dy4 121.9(3) . . ?
C47 N21 Dy4 119.3(3) . . ?
C47 N21 C30 117.9(4) . . ?
N24 N23 H23A 120.5 . . ?
C28 N23 N24 118.9(4) . . ?
C28 N23 H23A 120.5 . . ?
C11 N10 Dy2 122.2(3) . . ?
C27 N10 Dy2 120.0(3) . . ?
C27 N10 C11 117.7(4) . . ?
N1 N2 H2 120.2 . . ?
C56 N2 N1 119.6(4) . . ?
C56 N2 H2 120.2 . . ?
Dy2 O6 H6 127.8(17) . . ?
C111 O6 Dy2 121.8(4) . . ?
C111 O6 H6 107.1(16) . . ?
N13 N14 H14 120.5 . . ?
C43 N14 H14 120.5 . . ?
C43 N14 N13 119.0(4) . . ?
C5 N15 Dy3 122.0(3) . . ?
C43 N15 Dy3 120.1(3) . . ?
C43 N15 C5 117.9(4) . . ?
N14 N13 Dy3 117.3(3) . . ?
C19 N13 Dy3 125.7(3) . . ?
C19 N13 N14 116.5(4) . . ?
N19 N20 H20 120.0 . . ?
C47 N20 N19 119.9(4) . . ?
C47 N20 H20 120.0 . . ?
C56 N3 Dy1 119.4(3) . . ?
C56 N3 C65 118.5(4) . . ?
C65 N3 Dy1 121.1(3) . . ?
N12 N11 H11 120.7 . . ?
C27 N11 N12 118.6(4) . . ?
C27 N11 H11 120.7 . . ?
C28 N22 Dy4 119.8(3) . . ?
C28 N22 C54 118.4(4) . . ?
C54 N22 Dy4 121.7(3) . . ?
O15 C1 C20 125.7(5) . . ?
O15 C1 C52 113.7(4) . . ?
C20 C1 C52 120.7(5) . . ?
N24 C2 H2A 118.1 . . ?
N24 C2 C4 123.9(5) . . ?
C4 C2 H2A 118.1 . . ?
N6 C3 H3 118.4 . . ?
N6 C3 C12 123.2(4) . . ?
C12 C3 H3 118.4 . . ?
C58 N4 Dy1 119.7(3) . . ?
C58 N4 C69 118.0(4) . . ?
C69 N4 Dy1 122.3(3) . . ?
C6 C4 C2 117.3(4) . . ?
C61 C4 C2 121.7(4) . . ?
C61 C4 C6 121.0(4) . . ?
N15 C5 C17 115.0(4) . . ?
N15 C5 C71 122.5(5) . . ?
C71 C5 C17 122.4(5) . . ?
C4 C6 H6A 119.9 . . ?
C81 C6 C4 120.2(5) . . ?
C81 C6 H6A 119.9 . . ?
N9 C7 C11 114.8(4) . . ?
N9 C7 C84 122.2(5) . . ?
C84 C7 C11 123.1(4) . . ?
O2 C8 C12 121.8(4) . . ?
O2 C8 C72 119.1(4) . . ?
C12 C8 C72 119.1(4) . . ?
C16 C9 C41 119.1(4) . . ?
C16 C9 C44 120.0(5) . . ?
C44 C9 C41 120.5(4) . . ?
O11 C10 C18 119.1(4) . . ?
O11 C10 C22 122.3(4) . . ?
C22 C10 C18 118.5(4) . . ?
N10 C11 C7 115.8(4) . . ?
N10 C11 C76 122.4(5) . . ?
C76 C11 C7 121.8(5) . . ?
C8 C12 C3 122.0(4) . . ?
C8 C12 C31 119.1(5) . . ?
C31 C12 C3 118.8(4) . . ?
C33 C13 C23 117.2(5) . . ?
C74 C13 C23 122.2(4) . . ?
C74 C13 C33 120.5(5) . . ?
O7 C14 C44 112.6(4) . . ?
C26 C14 O7 125.0(4) . . ?
C26 C14 C44 122.4(4) . . ?
N19 C15 H15 117.4 . . ?
N19 C15 C32 125.2(5) . . ?
C32 C15 H15 117.4 . . ?
C9 C16 H16 119.2 . . ?
C50 C16 C9 121.6(5) . . ?
C50 C16 H16 119.2 . . ?
N16 C17 C5 115.2(4) . . ?
N16 C17 C39 122.2(5) . . ?
C39 C17 C5 122.5(5) . . ?
O13 C18 C10 114.2(4) . . ?
O13 C18 C60 125.3(5) . . ?
C60 C18 C10 120.5(5) . . ?
N13 C19 H19 118.2 . . ?
N13 C19 C22 123.6(5) . . ?
C22 C19 H19 118.2 . . ?
C1 C20 H20A 119.8 . . ?
C1 C20 C42 120.4(5) . . ?
C42 C20 H20A 119.8 . . ?
N18 C21 H21A 116.7 . . ?
N18 C21 C38 126.7(5) . . ?
C38 C21 H21A 116.7 . . ?
C10 C22 C19 121.9(4) . . ?
C10 C22 C59 119.5(5) . . ?
C59 C22 C19 118.6(5) . . ?
N12 C23 C13 123.4(5) . . ?
N12 C23 H23 118.3 . . ?
C13 C23 H23 118.3 . . ?
O9 C24 C37 113.7(4) . . ?
O9 C24 C95 125.1(5) . . ?
C95 C24 C37 121.1(5) . . ?
N7 C25 H25 117.3 . . ?
N7 C25 C48 125.5(5) . . ?
C48 C25 H25 117.3 . . ?
C14 C26 H26 120.3 . . ?
C14 C26 C50 119.5(5) . . ?
C50 C26 H26 120.3 . . ?
N10 C27 N11 118.1(4) . . ?
N10 C27 C36 122.6(5) . . ?
N11 C27 C36 119.2(5) . . ?
N23 C28 C62 118.0(5) . . ?
N22 C28 N23 118.4(4) . . ?
N22 C28 C62 123.5(5) . . ?
O14 C29 C61 114.5(4) . . ?
O14 C29 C94 124.9(4) . . ?
C94 C29 C61 120.6(5) . . ?
N21 C30 C54 115.6(4) . . ?
N21 C30 C75 122.1(5) . . ?
C75 C30 C54 122.3(5) . . ?
C12 C31 H31 119.8 . . ?
C99 C31 C12 120.4(5) . . ?
C99 C31 H31 119.8 . . ?
C52 C32 C15 122.0(4) . . ?
C52 C32 C87 119.9(5) . . ?
C87 C32 C15 117.5(5) . . ?
C13 C33 H33 120.0 . . ?
C82 C33 C13 120.0(5) . . ?
C82 C33 H33 120.0 . . ?
N8 C34 C57 119.3(4) . . ?
N9 C34 N8 117.5(4) . . ?
N9 C34 C57 123.2(4) . . ?
C58 C35 H35 120.5 . . ?
C98 C35 H35 120.5 . . ?
C98 C35 C58 119.0(5) . . ?
C27 C36 H36 120.9 . . ?
C85 C36 C27 118.1(5) . . ?
C85 C36 H36 120.9 . . ?
O4 C37 C24 119.0(4) . . ?
O4 C37 C48 123.3(4) . . ?
C48 C37 C24 117.7(4) . . ?
C53 C38 C21 121.6(5) . . ?
C70 C38 C21 118.3(5) . . ?
C70 C38 C53 119.7(5) . . ?
C17 C39 H39 120.5 . . ?
C17 C39 C79 119.1(5) . . ?
C79 C39 H39 120.5 . . ?
C72 C40 H40 120.3 . . ?
C72 C40 C99 119.4(5) . . ?
C99 C40 H40 120.3 . . ?
N1 C41 C9 126.0(4) . . ?
N1 C41 H41 117.0 . . ?
C9 C41 H41 117.0 . . ?
C20 C42 H42 119.8 . . ?
C87 C42 C20 120.5(5) . . ?
C87 C42 H42 119.8 . . ?
N14 C43 C93 119.0(5) . . ?
N15 C43 N14 118.1(4) . . ?
N15 C43 C93 123.0(5) . . ?
O1 C44 C9 123.1(4) . . ?
O1 C44 C14 120.4(4) . . ?
C9 C44 C14 116.4(4) . . ?
C48 C45 H45 120.0 . . ?
C104 C45 H45 120.0 . . ?
C104 C45 C48 120.0(5) . . ?
N17 C46 C68 119.0(5) . . ?
N16 C46 N17 118.9(4) . . ?
N16 C46 C68 122.2(5) . . ?
N21 C47 N20 117.8(4) . . ?
N21 C47 C55 123.4(5) . . ?
N20 C47 C55 118.8(5) . . ?
C37 C48 C25 121.6(4) . . ?
C45 C48 C25 117.4(5) . . ?
C45 C48 C37 120.6(5) . . ?
O10 C49 C73 125.1(4) . . ?
O10 C49 C74 114.8(4) . . ?
C73 C49 C74 120.1(5) . . ?
C16 C50 C26 119.9(5) . . ?
C16 C50 H50 120.0 . . ?
C26 C50 H50 120.0 . . ?
C64 C51 H51 119.9 . . ?
C77 C51 H51 119.9 . . ?
C77 C51 C64 120.3(5) . . ?
O23 C52 C1 119.0(5) . . ?
O23 C52 C32 123.0(4) . . ?
C32 C52 C1 117.8(4) . . ?
O18 C53 C38 122.3(4) . . ?
O18 C53 C67 120.2(4) . . ?
C38 C53 C67 117.4(5) . . ?
N22 C54 C30 115.5(4) . . ?
N22 C54 C91 121.6(5) . . ?
C91 C54 C30 122.8(5) . . ?
C47 C55 H55 121.1 . . ?
C101 C55 C47 117.7(5) . . ?
C101 C55 H55 121.1 . . ?
N2 C56 C77 119.1(4) . . ?
N3 C56 N2 118.2(4) . . ?
N3 C56 C77 122.7(5) . . ?
C34 C57 H57 121.0 . . ?
C78 C57 C34 118.1(5) . . ?
C78 C57 H57 121.0 . . ?
N5 C58 C35 120.0(5) . . ?
N4 C58 N5 117.9(4) . . ?
N4 C58 C35 122.1(5) . . ?
C22 C59 H59 119.7 . . ?
C90 C59 C22 120.6(5) . . ?
C90 C59 H59 119.7 . . ?
C18 C60 H60 119.8 . . ?
C18 C60 C90 120.3(5) . . ?
C90 C60 H60 119.8 . . ?
O27 C61 C4 123.1(4) . . ?
O27 C61 C29 119.5(4) . . ?
C4 C61 C29 117.4(4) . . ?
C28 C62 H62 121.5 . . ?
C80 C62 C28 117.0(5) . . ?
C80 C62 H62 121.5 . . ?
O16 C63 H63A 109.5 . . ?
O16 C63 H63B 109.5 . . ?
O16 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C51 C64 H64 120.8 . . ?
C65 C64 C51 118.4(5) . . ?
C65 C64 H64 120.8 . . ?
N3 C65 C64 122.1(5) . . ?
N3 C65 C69 115.8(4) . . ?
C64 C65 C69 122.1(5) . . ?
O10 C66 H66A 109.5 . . ?
O10 C66 H66B 109.5 . . ?
O10 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O16 C67 C53 113.1(4) . . ?
C102 C67 O16 125.4(5) . . ?
C102 C67 C53 121.5(5) . . ?
C46 C68 H68 120.7 . . ?
C79 C68 C46 118.6(5) . . ?
C79 C68 H68 120.7 . . ?
N4 C69 C65 115.1(4) . . ?
N4 C69 C97 122.3(5) . . ?
C97 C69 C65 122.5(5) . . ?
C38 C70 H70 119.4 . . ?
C92 C70 C38 121.1(5) . . ?
C92 C70 H70 119.4 . . ?
C5 C71 H71 120.6 . . ?
C5 C71 C96 118.7(5) . . ?
C96 C71 H71 120.6 . . ?
O8 C72 C8 113.9(4) . . ?
O8 C72 C40 125.4(5) . . ?
C40 C72 C8 120.6(4) . . ?
C49 C73 H73 119.8 . . ?
C49 C73 C82 120.4(5) . . ?
C82 C73 H73 119.8 . . ?
O3 C74 C13 122.2(4) . . ?
O3 C74 C49 119.1(4) . . ?
C13 C74 C49 118.7(4) . . ?
C30 C75 H75 120.7 . . ?
C30 C75 C101 118.6(5) . . ?
C101 C75 H75 120.7 . . ?
C11 C76 H76 120.5 . . ?
C11 C76 C85 119.0(5) . . ?
C85 C76 H76 120.5 . . ?
C51 C77 C56 118.0(5) . . ?
C51 C77 H77 121.0 . . ?
C56 C77 H77 121.0 . . ?
C57 C78 H78 119.8 . . ?
C57 C78 C84 120.4(5) . . ?
C84 C78 H78 119.8 . . ?
C39 C79 H79 120.0 . . ?
C68 C79 C39 120.0(5) . . ?
C68 C79 H79 120.0 . . ?
C62 C80 H80 119.6 . . ?
C62 C80 C91 120.9(5) . . ?
C91 C80 H80 119.6 . . ?
C6 C81 H81 120.0 . . ?
C6 C81 C94 120.0(5) . . ?
C94 C81 H81 120.0 . . ?
C33 C82 C73 119.9(5) . . ?
C33 C82 H82 120.1 . . ?
C73 C82 H82 120.1 . . ?
O7 C83 H83A 109.5 . . ?
O7 C83 H83B 109.5 . . ?
O7 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C7 C84 C78 118.7(4) . . ?
C7 C84 H84 120.7 . . ?
C78 C84 H84 120.7 . . ?
C36 C85 C76 119.9(5) . . ?
C36 C85 H85 120.0 . . ?
C76 C85 H85 120.0 . . ?
O13 C86 H86A 109.5 . . ?
O13 C86 H86B 109.5 . . ?
O13 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C32 C87 H87 119.7 . . ?
C42 C87 C32 120.7(5) . . ?
C42 C87 H87 119.7 . . ?
O14 C88 H88A 109.5 . . ?
O14 C88 H88B 109.5 . . ?
O14 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F1 C89 S1 111.9(4) . . ?
F1 C89 F2 107.0(5) . . ?
F2 C89 S1 111.6(4) . . ?
F4 C89 S1 109.9(4) . . ?
F4 C89 F1 107.8(5) . . ?
F4 C89 F2 108.5(5) . . ?
C59 C90 C60 120.2(5) . . ?
C59 C90 H90 119.9 . . ?
C60 C90 H90 119.9 . . ?
C54 C91 C80 118.6(5) . . ?
C54 C91 H91 120.7 . . ?
C80 C91 H91 120.7 . . ?
C70 C92 H92 120.1 . . ?
C70 C92 C102 119.8(5) . . ?
C102 C92 H92 120.1 . . ?
C43 C93 H93 121.0 . . ?
C96 C93 C43 117.9(5) . . ?
C96 C93 H93 121.0 . . ?
C29 C94 C81 120.6(5) . . ?
C29 C94 H94 119.7 . . ?
C81 C94 H94 119.7 . . ?
C24 C95 H95 120.0 . . ?
C24 C95 C104 120.1(5) . . ?
C104 C95 H95 120.0 . . ?
C71 C96 H96 120.1 . . ?
C93 C96 C71 119.9(5) . . ?
C93 C96 H96 120.1 . . ?
C69 C97 H97 120.9 . . ?
C69 C97 C98 118.2(5) . . ?
C98 C97 H97 120.9 . . ?
C35 C98 C97 120.4(5) . . ?
C35 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C31 C99 C40 121.1(5) . . ?
C31 C99 H99 119.4 . . ?
C40 C99 H99 119.4 . . ?
O15 C100 H10J 109.5 . . ?
O15 C100 H10K 109.5 . . ?
O15 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C55 C101 C75 120.2(5) . . ?
C55 C101 H101 119.9 . . ?
C75 C101 H101 119.9 . . ?
C67 C102 C92 120.2(5) . . ?
C67 C102 H102 119.9 . . ?
C92 C102 H102 119.9 . . ?
O9 C103 H10A 109.5 . . ?
O9 C103 H10B 109.5 . . ?
O9 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C45 C104 C95 120.4(5) . . ?
C45 C104 H104 119.8 . . ?
C95 C104 H104 119.8 . . ?
O17 C105 H10M 109.5 . . ?
O17 C105 H10N 109.5 . . ?
O17 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
O8 C106 H10D 109.5 . . ?
O8 C106 H10E 109.5 . . ?
O8 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
O5 C107 H10G 109.5 . . ?
O5 C107 H10H 109.5 . . ?
O5 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
F3 C108 S3 111.9(5) . . ?
F3 C108 F7 109.0(7) . . ?
F6 C108 S3 113.1(6) . . ?
F6 C108 F3 107.4(6) . . ?
F6 C108 F7 105.4(8) . . ?
F7 C108 S3 109.7(4) . . ?
O21 C109 H10P 109.5 . . ?
O21 C109 H10Q 109.5 . . ?
O21 C109 H10R 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
F5 C110 S2 112.3(5) . . ?
F8 C110 S2 110.2(7) . . ?
F8 C110 F5 109.3(8) . . ?
F8 C110 F9 106.6(8) . . ?
F9 C110 S2 110.9(7) . . ?
F9 C110 F5 107.4(8) . . ?
O6 C111 H11A 109.5 . . ?
O6 C111 H11B 109.5 . . ?
O6 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Cl1 C112 Cl2 115.6(5) . . ?
Cl1 C112 H11V 108.4 . . ?
Cl1 C112 H11W 108.4 . . ?
Cl2 C112 H11V 108.4 . . ?
Cl2 C112 H11W 108.4 . . ?
H11V C112 H11W 107.5 . . ?
F10 C113 S4 107.3(12) . . ?
F11 C113 S4 108.2(10) . . ?
F11 C113 F10 106.9(10) . . ?
F12 C113 S4 111.8(8) . . ?
F12 C113 F10 112.5(11) . . ?
F12 C113 F11 110.0(18) . . ?
C115 O33 H33A 109.5 . . ?
C116 O34 H34 109.5 . . ?
C119 O35 H35A 109.5 . . ?
C117 O36 H36A 109.5 . . ?
C114 O37 H37 109.5 . . ?
C118 O38 H38 109.5 . . ?
O37 C114 H11P 109.5 . . ?
O37 C114 H11Q 109.5 . . ?
O37 C114 H11R 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
H11P C114 H11R 109.5 . . ?
H11Q C114 H11R 109.5 . . ?
O33 C115 H11D 109.5 . . ?
O33 C115 H11E 109.5 . . ?
O33 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
O34 C116 H11G 109.5 . . ?
O34 C116 H11H 109.5 . . ?
O34 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
O36 C117 H11M 109.5 . . ?
O36 C117 H11N 109.5 . . ?
O36 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
O38 C118 H11S 109.5 . . ?
O38 C118 H11T 109.5 . . ?
O38 C118 H11U 109.5 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
O35 C119 H11J 109.5 . . ?
O35 C119 H11K 109.5 . . ?
O35 C119 H11L 109.5 . . ?
H11J C119 H11K 109.5 . . ?
H11J C119 H11L 109.5 . . ?
H11K C119 H11L 109.5 . . ?
O39 C120 H12A 109.5 . . ?
O39 C120 H12B 109.5 . . ?
O39 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
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 Dy2 3.8819(4) . ?
Dy1 O2 2.319(3) . ?
Dy1 O3 2.341(3) . ?
Dy1 O1 2.218(3) . ?
Dy1 O5 2.441(3) . ?
Dy1 N6 2.501(4) . ?
Dy1 N1 2.500(4) . ?
Dy1 N3 2.493(4) . ?
Dy1 N4 2.486(4) . ?
Dy2 O2 2.361(3) . ?
Dy2 O3 2.345(3) . ?
Dy2 O4 2.201(3) . ?
Dy2 N7 2.516(4) . ?
Dy2 N9 2.503(4) . ?
Dy2 N12 2.523(4) . ?
Dy2 N10 2.505(4) . ?
Dy2 O6 2.430(4) . ?
Dy3 Dy4 3.8705(4) . ?
Dy3 O27 2.365(3) . ?
Dy3 O11 2.323(3) . ?
Dy3 O18 2.210(3) . ?
Dy3 O21 2.425(3) . ?
Dy3 N18 2.512(4) . ?
Dy3 N16 2.473(4) . ?
Dy3 N15 2.490(4) . ?
Dy3 N13 2.517(4) . ?
Dy4 O27 2.362(3) . ?
Dy4 O23 2.209(3) . ?
Dy4 O11 2.337(3) . ?
Dy4 O17 2.443(4) . ?
Dy4 N24 2.497(4) . ?
Dy4 N19 2.504(4) . ?
Dy4 N21 2.495(4) . ?
Dy4 N22 2.501(4) . ?
S1 O12 1.443(3) . ?
S1 O19 1.442(4) . ?
S1 O24 1.423(4) . ?
S1 C89 1.817(6) . ?
S2 O20 1.432(4) . ?
S2 O22 1.432(4) . ?
S2 O25 1.423(4) . ?
S2 C110 1.805(8) . ?
S3 O26 1.437(4) . ?
S3 O28 1.424(5) . ?
S3 O30 1.419(5) . ?
S3 C108 1.804(7) . ?
S4 O29 1.431(6) . ?
S4 O31 1.420(8) . ?
S4 O32 1.398(7) . ?
S4 C113 1.830(13) . ?
Cl1 C112 1.708(9) . ?
Cl2 C112 1.726(9) . ?
O2 C8 1.345(5) . ?
O3 C74 1.349(6) . ?
O27 C61 1.331(6) . ?
O1 C44 1.291(6) . ?
O23 C52 1.309(6) . ?
O4 C37 1.287(6) . ?
O13 C18 1.368(6) . ?
O13 C86 1.423(7) . ?
O11 C10 1.348(5) . ?
O18 C53 1.304(6) . ?
O10 C49 1.359(6) . ?
O10 C66 1.428(6) . ?
F1 C89 1.328(7) . ?
O8 C72 1.360(6) . ?
O8 C106 1.416(6) . ?
O7 C14 1.368(6) . ?
O7 C83 1.439(6) . ?
O14 C29 1.366(6) . ?
O14 C88 1.428(6) . ?
O15 C1 1.368(7) . ?
O15 C100 1.431(6) . ?
O16 C63 1.432(6) . ?
O16 C67 1.370(6) . ?
O17 H17 0.864(10) . ?
O17 C105 1.434(7) . ?
O9 C24 1.354(6) . ?
O9 C103 1.423(6) . ?
F2 C89 1.331(7) . ?
N17 H17A 0.8600 . ?
N17 N18 1.385(5) . ?
N17 C46 1.356(7) . ?
O21 H21 0.857(10) . ?
O21 C109 1.423(8) . ?
N18 C21 1.290(6) . ?
O5 H5 0.854(10) . ?
O5 C107 1.428(7) . ?
N24 N23 1.378(6) . ?
N24 C2 1.283(6) . ?
N7 N8 1.367(6) . ?
N7 C25 1.312(6) . ?
N6 N5 1.379(6) . ?
N6 C3 1.285(6) . ?
N5 H5A 0.8600 . ?
N5 C58 1.355(7) . ?
N8 H8 0.8600 . ?
N8 C34 1.357(6) . ?
N1 N2 1.378(5) . ?
N1 C41 1.286(6) . ?
F3 C108 1.313(7) . ?
N19 N20 1.377(6) . ?
N19 C15 1.299(6) . ?
N16 C17 1.362(6) . ?
N16 C46 1.348(6) . ?
N9 C7 1.369(6) . ?
N9 C34 1.346(6) . ?
F4 C89 1.318(7) . ?
N12 N11 1.377(5) . ?
N12 C23 1.280(7) . ?
N21 C30 1.357(6) . ?
N21 C47 1.338(7) . ?
N23 H23A 0.8600 . ?
N23 C28 1.366(6) . ?
N10 C11 1.354(6) . ?
N10 C27 1.343(6) . ?
N2 H2 0.8600 . ?
N2 C56 1.356(7) . ?
O6 H6 0.852(10) . ?
O6 C111 1.621(10) . ?
N14 H14 0.8600 . ?
N14 N13 1.366(6) . ?
N14 C43 1.365(7) . ?
N15 C5 1.367(6) . ?
N15 C43 1.343(6) . ?
N13 C19 1.298(6) . ?
N20 H20 0.8600 . ?
N20 C47 1.365(7) . ?
N3 C56 1.330(6) . ?
N3 C65 1.363(7) . ?
N11 H11 0.8600 . ?
N11 C27 1.361(7) . ?
N22 C28 1.320(7) . ?
N22 C54 1.369(6) . ?
C1 C20 1.376(7) . ?
C1 C52 1.428(7) . ?
C2 H2A 0.9300 . ?
C2 C4 1.459(7) . ?
C3 H3 0.9300 . ?
C3 C12 1.440(7) . ?
N4 C58 1.353(6) . ?
N4 C69 1.358(6) . ?
C4 C6 1.402(7) . ?
C4 C61 1.394(7) . ?
C5 C17 1.487(7) . ?
C5 C71 1.373(7) . ?
C6 H6A 0.9300 . ?
C6 C81 1.373(7) . ?
C7 C11 1.483(7) . ?
C7 C84 1.379(7) . ?
C8 C12 1.401(6) . ?
C8 C72 1.406(7) . ?
C9 C16 1.406(7) . ?
C9 C41 1.438(7) . ?
C9 C44 1.418(6) . ?
F5 C110 1.324(8) . ?
C10 C18 1.412(7) . ?
C10 C22 1.405(7) . ?
C11 C76 1.381(7) . ?
C12 C31 1.421(7) . ?
C13 C23 1.458(7) . ?
C13 C33 1.409(7) . ?
C13 C74 1.388(7) . ?
C14 C26 1.367(7) . ?
C14 C44 1.436(7) . ?
C15 H15 0.9300 . ?
C15 C32 1.446(7) . ?
C16 H16 0.9300 . ?
C16 C50 1.364(8) . ?
C17 C39 1.371(7) . ?
C18 C60 1.379(7) . ?
C19 H19 0.9300 . ?
C19 C22 1.446(8) . ?
C20 H20A 0.9300 . ?
C20 C42 1.387(8) . ?
C21 H21A 0.9300 . ?
C21 C38 1.432(7) . ?
C22 C59 1.409(7) . ?
C23 H23 0.9300 . ?
C24 C37 1.434(7) . ?
C24 C95 1.370(7) . ?
C25 H25 0.9300 . ?
C25 C48 1.435(7) . ?
C26 H26 0.9300 . ?
C26 C50 1.406(7) . ?
C27 C36 1.409(6) . ?
C28 C62 1.417(7) . ?
C29 C61 1.431(6) . ?
C29 C94 1.376(7) . ?
C30 C54 1.478(7) . ?
C30 C75 1.378(7) . ?
C31 H31 0.9300 . ?
C31 C99 1.356(8) . ?
C32 C52 1.397(7) . ?
C32 C87 1.416(7) . ?
C33 H33 0.9300 . ?
C33 C82 1.375(8) . ?
C34 C57 1.397(7) . ?
C35 H35 0.9300 . ?
C35 C58 1.396(7) . ?
C35 C98 1.348(8) . ?
C36 H36 0.9300 . ?
C36 C85 1.366(8) . ?
C37 C48 1.405(7) . ?
C38 C53 1.419(7) . ?
C38 C70 1.408(7) . ?
C39 H39 0.9300 . ?
C39 C79 1.389(8) . ?
C40 H40 0.9300 . ?
C40 C72 1.390(7) . ?
C40 C99 1.394(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C87 1.355(8) . ?
C43 C93 1.403(7) . ?
C45 H45 0.9300 . ?
C45 C48 1.404(7) . ?
C45 C104 1.388(8) . ?
C46 C68 1.407(7) . ?
C47 C55 1.394(7) . ?
C49 C73 1.391(7) . ?
C49 C74 1.407(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C64 1.409(8) . ?
C51 C77 1.352(8) . ?
C53 C67 1.422(7) . ?
C54 C91 1.381(7) . ?
C55 H55 0.9300 . ?
C55 C101 1.367(8) . ?
C56 C77 1.412(7) . ?
C57 H57 0.9300 . ?
C57 C78 1.362(7) . ?
C59 H59 0.9300 . ?
C59 C90 1.367(8) . ?
C60 H60 0.9300 . ?
C60 C90 1.394(8) . ?
C62 H62 0.9300 . ?
C62 C80 1.362(8) . ?
F6 C108 1.290(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64 0.9300 . ?
C64 C65 1.369(7) . ?
C65 C69 1.484(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C102 1.368(8) . ?
C68 H68 0.9300 . ?
C68 C79 1.357(8) . ?
C69 C97 1.382(8) . ?
C70 H70 0.9300 . ?
C70 C92 1.368(8) . ?
C71 H71 0.9300 . ?
C71 C96 1.398(8) . ?
C73 H73 0.9300 . ?
C73 C82 1.393(8) . ?
C75 H75 0.9300 . ?
C75 C101 1.391(8) . ?
C76 H76 0.9300 . ?
C76 C85 1.381(8) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C78 C84 1.392(8) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C80 C91 1.395(8) . ?
C81 H81 0.9300 . ?
C81 C94 1.388(8) . ?
C82 H82 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84 0.9300 . ?
F7 C108 1.323(9) . ?
C85 H85 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C102 1.405(9) . ?
C93 H93 0.9300 . ?
C93 C96 1.380(8) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C95 C104 1.396(9) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C97 C98 1.397(8) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 H10J 0.9600 . ?
C100 H10K 0.9600 . ?
C100 H10L 0.9600 . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C104 H104 0.9300 . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
F8 C110 1.293(12) . ?
C106 H10D 0.9600 . ?
C106 H10E 0.9600 . ?
C106 H10F 0.9600 . ?
F9 C110 1.298(12) . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C109 H10P 0.9600 . ?
C109 H10Q 0.9600 . ?
C109 H10R 0.9600 . ?
F10 C113 1.328(15) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 H11V 0.9700 . ?
C112 H11W 0.9700 . ?
C113 F11 1.279(19) . ?
C113 F12 1.252(12) . ?
O33 H33A 0.8200 . ?
O33 C115 1.418(6) . ?
O34 H34 0.8200 . ?
O34 C116 1.418(6) . ?
O35 H35A 0.8200 . ?
O35 C119 1.398(7) . ?
O36 H36A 0.8200 . ?
O36 C117 1.411(6) . ?
O37 H37 0.8200 . ?
O37 C114 1.386(6) . ?
O38 H38 0.8200 . ?
O38 C118 1.396(7) . ?
C114 H11P 0.9600 . ?
C114 H11Q 0.9600 . ?
C114 H11R 0.9600 . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C116 H11G 0.9600 . ?
C116 H11H 0.9600 . ?
C116 H11I 0.9600 . ?
C117 H11M 0.9600 . ?
C117 H11N 0.9600 . ?
C117 H11O 0.9600 . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C119 H11J 0.9600 . ?
C119 H11K 0.9600 . ?
C119 H11L 0.9600 . ?
O39 C120 1.440(8) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
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 O2 C8 C12 62.8(5) . . . . ?
Dy1 O2 C8 C72 -119.3(4) . . . . ?
Dy1 O3 C74 C13 -91.7(5) . . . . ?
Dy1 O3 C74 C49 88.1(5) . . . . ?
Dy1 O1 C44 C9 33.1(7) . . . . ?
Dy1 O1 C44 C14 -150.2(3) . . . . ?
Dy1 N6 N5 C58 12.3(6) . . . . ?
Dy1 N6 C3 C12 -12.2(7) . . . . ?
Dy1 N1 N2 C56 8.7(5) . . . . ?
Dy1 N1 C41 C9 -16.6(7) . . . . ?
Dy1 N3 C56 N2 -10.4(6) . . . . ?
Dy1 N3 C56 C77 171.0(4) . . . . ?
Dy1 N3 C65 C64 -169.2(4) . . . . ?
Dy1 N3 C65 C69 11.5(5) . . . . ?
Dy1 N4 C58 N5 2.8(6) . . . . ?
Dy1 N4 C58 C35 -178.7(4) . . . . ?
Dy1 N4 C69 C65 -2.7(6) . . . . ?
Dy1 N4 C69 C97 179.2(4) . . . . ?
Dy2 O2 C8 C12 -91.1(5) . . . . ?
Dy2 O2 C8 C72 86.8(4) . . . . ?
Dy2 O3 C74 C13 62.4(5) . . . . ?
Dy2 O3 C74 C49 -117.9(4) . . . . ?
Dy2 O4 C37 C24 -156.3(4) . . . . ?
Dy2 O4 C37 C48 27.3(7) . . . . ?
Dy2 N7 N8 C34 9.9(5) . . . . ?
Dy2 N7 C25 C48 -15.9(7) . . . . ?
Dy2 N9 C7 C11 9.2(5) . . . . ?
Dy2 N9 C7 C84 -171.8(4) . . . . ?
Dy2 N9 C34 N8 -7.3(6) . . . . ?
Dy2 N9 C34 C57 172.4(4) . . . . ?
Dy2 N12 N11 C27 15.7(5) . . . . ?
Dy2 N12 C23 C13 -13.2(7) . . . . ?
Dy2 N10 C11 C7 -8.8(5) . . . . ?
Dy2 N10 C11 C76 172.6(4) . . . . ?
Dy2 N10 C27 N11 5.1(6) . . . . ?
Dy2 N10 C27 C36 -174.0(4) . . . . ?
Dy3 O27 C61 C4 86.9(5) . . . . ?
Dy3 O27 C61 C29 -91.3(4) . . . . ?
Dy3 O11 C10 C18 117.2(4) . . . . ?
Dy3 O11 C10 C22 -63.4(5) . . . . ?
Dy3 O18 C53 C38 -25.6(7) . . . . ?
Dy3 O18 C53 C67 157.5(4) . . . . ?
Dy3 N18 C21 C38 11.6(7) . . . . ?
Dy3 N16 C17 C5 -10.2(5) . . . . ?
Dy3 N16 C17 C39 173.2(4) . . . . ?
Dy3 N16 C46 N17 5.1(6) . . . . ?
Dy3 N16 C46 C68 -174.0(4) . . . . ?
Dy3 N15 C5 C17 3.1(5) . . . . ?
Dy3 N15 C5 C71 -179.6(4) . . . . ?
Dy3 N15 C43 N14 -1.0(6) . . . . ?
Dy3 N15 C43 C93 -179.6(4) . . . . ?
Dy3 N13 C19 C22 9.8(7) . . . . ?
Dy4 O27 C61 C4 -60.8(5) . . . . ?
Dy4 O27 C61 C29 121.0(4) . . . . ?
Dy4 O23 C52 C1 154.8(4) . . . . ?
Dy4 O23 C52 C32 -30.0(7) . . . . ?
Dy4 O11 C10 C18 -89.4(5) . . . . ?
Dy4 O11 C10 C22 90.0(5) . . . . ?
Dy4 N24 N23 C28 -12.7(5) . . . . ?
Dy4 N24 C2 C4 10.3(7) . . . . ?
Dy4 N19 N20 C47 -11.8(6) . . . . ?
Dy4 N19 C15 C32 16.4(7) . . . . ?
Dy4 N21 C30 C54 -12.1(6) . . . . ?
Dy4 N21 C30 C75 169.2(4) . . . . ?
Dy4 N21 C47 N20 10.2(6) . . . . ?
Dy4 N21 C47 C55 -169.2(4) . . . . ?
Dy4 N22 C28 N23 0.8(6) . . . . ?
Dy4 N22 C28 C62 -176.5(4) . . . . ?
Dy4 N22 C54 C30 0.8(6) . . . . ?
Dy4 N22 C54 C91 177.2(4) . . . . ?
O2 C8 C12 C3 -5.2(7) . . . . ?
O2 C8 C12 C31 172.8(4) . . . . ?
O2 C8 C72 O8 4.9(6) . . . . ?
O2 C8 C72 C40 -174.5(4) . . . . ?
O4 C37 C48 C25 6.8(7) . . . . ?
O4 C37 C48 C45 179.4(5) . . . . ?
O13 C18 C60 C90 179.5(5) . . . . ?
O11 C10 C18 O13 -4.1(6) . . . . ?
O11 C10 C18 C60 174.0(4) . . . . ?
O11 C10 C22 C19 6.3(7) . . . . ?
O11 C10 C22 C59 -172.7(4) . . . . ?
O18 C53 C67 O16 1.8(7) . . . . ?
O18 C53 C67 C102 -178.5(5) . . . . ?
O10 C49 C73 C82 -178.9(5) . . . . ?
O10 C49 C74 O3 4.5(6) . . . . ?
O10 C49 C74 C13 -175.8(4) . . . . ?
O12 S1 C89 F1 -57.6(5) . . . . ?
O12 S1 C89 F2 -177.5(4) . . . . ?
O12 S1 C89 F4 62.0(5) . . . . ?
O7 C14 C26 C50 -177.5(4) . . . . ?
O7 C14 C44 O1 -3.0(6) . . . . ?
O7 C14 C44 C9 173.9(4) . . . . ?
O14 C29 C61 O27 -5.0(6) . . . . ?
O14 C29 C61 C4 176.7(4) . . . . ?
O14 C29 C94 C81 179.8(5) . . . . ?
O15 C1 C20 C42 177.0(5) . . . . ?
O15 C1 C52 O23 0.4(6) . . . . ?
O15 C1 C52 C32 -175.1(4) . . . . ?
O16 C67 C102 C92 176.9(5) . . . . ?
O9 C24 C37 O4 -2.0(6) . . . . ?
O9 C24 C37 C48 174.6(4) . . . . ?
O9 C24 C95 C104 -176.3(5) . . . . ?
O19 S1 C89 F1 60.4(5) . . . . ?
O19 S1 C89 F2 -59.5(5) . . . . ?
O19 S1 C89 F4 -179.9(4) . . . . ?
O20 S2 C110 F5 -179.8(7) . . . . ?
O20 S2 C110 F8 58.2(8) . . . . ?
O20 S2 C110 F9 -59.6(7) . . . . ?
N17 N18 C21 C38 -171.4(5) . . . . ?
N17 C46 C68 C79 -178.8(5) . . . . ?
N18 N17 C46 N16 6.7(6) . . . . ?
N18 N17 C46 C68 -174.1(4) . . . . ?
N18 C21 C38 C53 11.0(8) . . . . ?
N18 C21 C38 C70 -176.1(5) . . . . ?
O22 S2 C110 F5 59.2(8) . . . . ?
O22 S2 C110 F8 -62.9(7) . . . . ?
O22 S2 C110 F9 179.4(6) . . . . ?
N24 N23 C28 N22 8.0(7) . . . . ?
N24 N23 C28 C62 -174.5(5) . . . . ?
N24 C2 C4 C6 -159.4(5) . . . . ?
N24 C2 C4 C61 21.2(7) . . . . ?
N7 N8 C34 N9 -1.9(6) . . . . ?
N7 N8 C34 C57 178.4(4) . . . . ?
N7 C25 C48 C37 -7.9(8) . . . . ?
N7 C25 C48 C45 179.3(5) . . . . ?
O24 S1 C89 F1 -178.5(4) . . . . ?
O24 S1 C89 F2 61.6(5) . . . . ?
O24 S1 C89 F4 -58.8(5) . . . . ?
N6 N5 C58 N4 -10.1(7) . . . . ?
N6 N5 C58 C35 171.4(4) . . . . ?
N6 C3 C12 C8 -20.5(7) . . . . ?
N6 C3 C12 C31 161.5(5) . . . . ?
N5 N6 C3 C12 175.9(4) . . . . ?
N8 N7 C25 C48 169.3(4) . . . . ?
N8 C34 C57 C78 178.9(4) . . . . ?
N1 N2 C56 N3 1.0(7) . . . . ?
N1 N2 C56 C77 179.7(4) . . . . ?
N19 N20 C47 N21 1.3(7) . . . . ?
N19 N20 C47 C55 -179.3(4) . . . . ?
N19 C15 C32 C52 9.5(8) . . . . ?
N19 C15 C32 C87 -178.8(5) . . . . ?
N16 C17 C39 C79 0.8(8) . . . . ?
N16 C46 C68 C79 0.4(7) . . . . ?
N9 C7 C11 N10 -0.2(6) . . . . ?
N9 C7 C11 C76 178.4(4) . . . . ?
N9 C7 C84 C78 0.1(7) . . . . ?
N9 C34 C57 C78 -0.9(7) . . . . ?
N12 N11 C27 N10 -13.9(7) . . . . ?
N12 N11 C27 C36 165.2(4) . . . . ?
N21 C30 C54 N22 7.1(6) . . . . ?
N21 C30 C54 C91 -169.2(5) . . . . ?
N21 C30 C75 C101 -0.1(8) . . . . ?
N21 C47 C55 C101 -0.5(8) . . . . ?
O25 S2 C110 F5 -59.2(8) . . . . ?
O25 S2 C110 F8 178.7(7) . . . . ?
O25 S2 C110 F9 60.9(7) . . . . ?
O26 S3 C108 F3 177.2(5) . . . . ?
O26 S3 C108 F6 -61.2(7) . . . . ?
O26 S3 C108 F7 56.2(6) . . . . ?
N23 N24 C2 C4 -179.1(4) . . . . ?
N23 C28 C62 C80 -178.8(5) . . . . ?
N10 C11 C76 C85 2.1(8) . . . . ?
N10 C27 C36 C85 0.4(7) . . . . ?
N2 N1 C41 C9 170.0(4) . . . . ?
N2 C56 C77 C51 179.6(5) . . . . ?
O28 S3 C108 F3 59.2(6) . . . . ?
O28 S3 C108 F6 -179.3(6) . . . . ?
O28 S3 C108 F7 -61.9(6) . . . . ?
N14 N13 C19 C22 -178.1(4) . . . . ?
N14 C43 C93 C96 -179.3(5) . . . . ?
N15 C5 C17 N16 4.4(6) . . . . ?
N15 C5 C17 C39 -179.0(4) . . . . ?
N15 C5 C71 C96 -1.1(8) . . . . ?
N15 C43 C93 C96 -0.7(8) . . . . ?
N13 N14 C43 N15 9.5(7) . . . . ?
N13 N14 C43 C93 -171.9(4) . . . . ?
N13 C19 C22 C10 21.1(8) . . . . ?
N13 C19 C22 C59 -159.9(5) . . . . ?
N20 N19 C15 C32 -169.8(5) . . . . ?
N20 C47 C55 C101 -179.9(5) . . . . ?
N3 C56 C77 C51 -1.8(7) . . . . ?
N3 C65 C69 N4 -5.6(6) . . . . ?
N3 C65 C69 C97 172.5(5) . . . . ?
N11 N12 C23 C13 176.4(4) . . . . ?
N11 C27 C36 C85 -178.7(5) . . . . ?
N22 C28 C62 C80 -1.4(9) . . . . ?
N22 C54 C91 C80 0.0(8) . . . . ?
C1 C20 C42 C87 -1.2(8) . . . . ?
C2 N24 N23 C28 175.8(4) . . . . ?
C2 C4 C6 C81 177.5(5) . . . . ?
C2 C4 C61 O27 5.6(7) . . . . ?
C2 C4 C61 C29 -176.2(4) . . . . ?
C3 N6 N5 C58 -175.1(4) . . . . ?
C3 C12 C31 C99 -179.2(5) . . . . ?
N4 C69 C97 C98 -0.6(8) . . . . ?
C4 C6 C81 C94 -0.7(8) . . . . ?
O29 S4 C113 F10 -179.3(9) . . . . ?
O29 S4 C113 F11 65.7(10) . . . . ?
O29 S4 C113 F12 -55.6(15) . . . . ?
C5 N15 C43 N14 177.1(4) . . . . ?
C5 N15 C43 C93 -1.6(7) . . . . ?
C5 C17 C39 C79 -175.5(5) . . . . ?
C5 C71 C96 C93 -1.3(8) . . . . ?
C6 C4 C61 O27 -173.8(4) . . . . ?
C6 C4 C61 C29 4.4(7) . . . . ?
C6 C81 C94 C29 3.0(8) . . . . ?
C7 N9 C34 N8 -179.4(4) . . . . ?
C7 N9 C34 C57 0.3(7) . . . . ?
C7 C11 C76 C85 -176.4(5) . . . . ?
C8 C12 C31 C99 2.8(7) . . . . ?
C9 C16 C50 C26 -3.7(8) . . . . ?
C10 C18 C60 C90 1.6(8) . . . . ?
C10 C22 C59 C90 -4.3(8) . . . . ?
C11 N10 C27 N11 -178.2(4) . . . . ?
C11 N10 C27 C36 2.7(7) . . . . ?
C11 C7 C84 C78 179.0(4) . . . . ?
C11 C76 C85 C36 1.2(8) . . . . ?
C12 C8 C72 O8 -177.2(4) . . . . ?
C12 C8 C72 C40 3.4(7) . . . . ?
C12 C31 C99 C40 1.4(8) . . . . ?
C13 C33 C82 C73 1.9(8) . . . . ?
C14 C26 C50 C16 3.5(8) . . . . ?
C15 N19 N20 C47 173.6(5) . . . . ?
C15 C32 C52 O23 -6.9(7) . . . . ?
C15 C32 C52 C1 168.4(4) . . . . ?
C15 C32 C87 C42 -171.1(5) . . . . ?
C16 C9 C41 N1 174.9(5) . . . . ?
C16 C9 C44 O1 -178.8(4) . . . . ?
C16 C9 C44 C14 4.3(6) . . . . ?
C17 N16 C46 N17 179.1(4) . . . . ?
C17 N16 C46 C68 0.0(7) . . . . ?
C17 C5 C71 C96 176.0(5) . . . . ?
C17 C39 C79 C68 -0.5(8) . . . . ?
C18 C10 C22 C19 -174.4(5) . . . . ?
C18 C10 C22 C59 6.7(7) . . . . ?
C18 C60 C90 C59 0.9(9) . . . . ?
C19 C22 C59 C90 176.7(5) . . . . ?
C20 C1 C52 O23 178.9(5) . . . . ?
C20 C1 C52 C32 3.5(7) . . . . ?
C20 C42 C87 C32 1.5(8) . . . . ?
C21 C38 C53 O18 -8.0(7) . . . . ?
C21 C38 C53 C67 169.0(5) . . . . ?
C21 C38 C70 C92 -171.5(5) . . . . ?
C22 C10 C18 O13 176.5(4) . . . . ?
C22 C10 C18 C60 -5.4(7) . . . . ?
C22 C59 C90 C60 0.5(9) . . . . ?
C23 N12 N11 C27 -173.0(4) . . . . ?
C23 C13 C33 C82 -178.5(5) . . . . ?
C23 C13 C74 O3 -5.5(7) . . . . ?
C23 C13 C74 C49 174.8(4) . . . . ?
C24 C37 C48 C25 -169.6(4) . . . . ?
C24 C37 C48 C45 3.0(7) . . . . ?
C24 C95 C104 C45 0.9(8) . . . . ?
C25 N7 N8 C34 -174.7(4) . . . . ?
C26 C14 C44 O1 178.5(4) . . . . ?
C26 C14 C44 C9 -4.6(7) . . . . ?
C27 N10 C11 C7 174.6(4) . . . . ?
C27 N10 C11 C76 -4.0(7) . . . . ?
C27 C36 C85 C76 -2.3(8) . . . . ?
C28 N22 C54 C30 -175.5(4) . . . . ?
C28 N22 C54 C91 0.9(7) . . . . ?
C28 C62 C80 C91 2.4(9) . . . . ?
C30 N21 C47 N20 179.6(4) . . . . ?
C30 N21 C47 C55 0.2(7) . . . . ?
C30 C54 C91 C80 176.1(5) . . . . ?
C30 C75 C101 C55 -0.3(9) . . . . ?
C33 C13 C23 N12 162.2(5) . . . . ?
C33 C13 C74 O3 172.5(4) . . . . ?
C33 C13 C74 C49 -7.2(7) . . . . ?
C34 N9 C7 C11 -178.9(4) . . . . ?
C34 N9 C7 C84 0.1(7) . . . . ?
C34 C57 C78 C84 1.0(7) . . . . ?
C37 C24 C95 C104 1.2(8) . . . . ?
C38 C53 C67 O16 -175.2(4) . . . . ?
C38 C53 C67 C102 4.4(7) . . . . ?
C38 C70 C92 C102 0.4(9) . . . . ?
C41 N1 N2 C56 -177.2(4) . . . . ?
C41 C9 C16 C50 172.3(5) . . . . ?
C41 C9 C44 O1 8.7(7) . . . . ?
C41 C9 C44 C14 -168.2(4) . . . . ?
C43 N14 N13 Dy3 -13.1(6) . . . . ?
C43 N14 N13 C19 174.1(4) . . . . ?
C43 N15 C5 C17 -174.9(4) . . . . ?
C43 N15 C5 C71 2.5(7) . . . . ?
C43 C93 C96 C71 2.1(8) . . . . ?
C44 C9 C16 C50 -0.3(7) . . . . ?
C44 C9 C41 N1 -12.5(7) . . . . ?
C44 C14 C26 C50 0.8(7) . . . . ?
C46 N17 N18 Dy3 -14.8(5) . . . . ?
C46 N17 N18 C21 167.8(4) . . . . ?
C46 N16 C17 C5 176.0(4) . . . . ?
C46 N16 C17 C39 -0.5(7) . . . . ?
C46 C68 C79 C39 -0.1(8) . . . . ?
C47 N21 C30 C54 178.8(4) . . . . ?
C47 N21 C30 C75 0.1(7) . . . . ?
C47 C55 C101 C75 0.6(9) . . . . ?
C48 C45 C104 C95 -1.1(8) . . . . ?
C49 C73 C82 C33 -3.2(8) . . . . ?
C51 C64 C65 N3 -1.3(8) . . . . ?
C51 C64 C65 C69 178.0(5) . . . . ?
C52 C1 C20 C42 -1.3(8) . . . . ?
C52 C32 C87 C42 0.8(8) . . . . ?
C53 C38 C70 C92 1.5(8) . . . . ?
C53 C67 C102 C92 -2.7(9) . . . . ?
C54 N22 C28 N23 177.2(4) . . . . ?
C54 N22 C28 C62 -0.2(7) . . . . ?
C54 C30 C75 C101 -178.7(5) . . . . ?
C56 N3 C65 C64 -0.2(7) . . . . ?
C56 N3 C65 C69 -179.6(4) . . . . ?
C57 C78 C84 C7 -0.6(8) . . . . ?
C58 N4 C69 C65 176.2(4) . . . . ?
C58 N4 C69 C97 -1.9(7) . . . . ?
C58 C35 C98 C97 -2.4(9) . . . . ?
C61 C4 C6 C81 -3.1(7) . . . . ?
C61 C29 C94 C81 -1.5(7) . . . . ?
C62 C80 C91 C54 -1.7(9) . . . . ?
C63 O16 C67 C53 177.7(5) . . . . ?
C63 O16 C67 C102 -1.9(8) . . . . ?
C64 C51 C77 C56 0.2(8) . . . . ?
C64 C65 C69 N4 175.0(5) . . . . ?
C64 C65 C69 C97 -6.8(8) . . . . ?
C65 N3 C56 N2 -179.5(4) . . . . ?
C65 N3 C56 C77 1.8(7) . . . . ?
C65 C69 C97 C98 -178.6(5) . . . . ?
C66 O10 C49 C73 -10.3(7) . . . . ?
C66 O10 C49 C74 171.4(4) . . . . ?
C69 N4 C58 N5 -176.2(4) . . . . ?
C69 N4 C58 C35 2.3(7) . . . . ?
C69 C97 C98 C35 2.7(9) . . . . ?
C70 C38 C53 O18 179.2(5) . . . . ?
C70 C38 C53 C67 -3.8(7) . . . . ?
C70 C92 C102 C67 0.2(9) . . . . ?
C71 C5 C17 N16 -172.9(4) . . . . ?
C71 C5 C17 C39 3.6(7) . . . . ?
C72 C8 C12 C3 176.9(4) . . . . ?
C72 C8 C12 C31 -5.1(7) . . . . ?
C72 C40 C99 C31 -3.2(8) . . . . ?
C73 C49 C74 O3 -173.8(4) . . . . ?
C73 C49 C74 C13 5.9(7) . . . . ?
C74 C13 C23 N12 -19.7(8) . . . . ?
C74 C13 C33 C82 3.4(8) . . . . ?
C74 C49 C73 C82 -0.8(7) . . . . ?
C75 C30 C54 N22 -174.2(5) . . . . ?
C75 C30 C54 C91 9.5(8) . . . . ?
C77 C51 C64 C65 1.2(8) . . . . ?
O30 S3 C108 F3 -60.8(7) . . . . ?
O30 S3 C108 F6 60.7(7) . . . . ?
O30 S3 C108 F7 178.1(6) . . . . ?
C83 O7 C14 C26 0.2(7) . . . . ?
C83 O7 C14 C44 -178.2(4) . . . . ?
C84 C7 C11 N10 -179.2(4) . . . . ?
C84 C7 C11 C76 -0.6(7) . . . . ?
C86 O13 C18 C10 -171.0(4) . . . . ?
C86 O13 C18 C60 11.1(7) . . . . ?
C87 C32 C52 O23 -178.4(5) . . . . ?
C87 C32 C52 C1 -3.1(7) . . . . ?
C88 O14 C29 C61 -174.7(4) . . . . ?
C88 O14 C29 C94 4.0(7) . . . . ?
C94 C29 C61 O27 176.2(4) . . . . ?
C94 C29 C61 C4 -2.1(7) . . . . ?
C95 C24 C37 O4 -179.8(4) . . . . ?
C95 C24 C37 C48 -3.2(7) . . . . ?
C98 C35 C58 N5 178.3(5) . . . . ?
C98 C35 C58 N4 -0.2(8) . . . . ?
C99 C40 C72 O8 -178.6(4) . . . . ?
C99 C40 C72 C8 0.8(7) . . . . ?
C100 O15 C1 C20 1.5(8) . . . . ?
C100 O15 C1 C52 179.9(4) . . . . ?
C103 O9 C24 C37 178.8(4) . . . . ?
C103 O9 C24 C95 -3.6(7) . . . . ?
C104 C45 C48 C25 172.0(5) . . . . ?
C104 C45 C48 C37 -0.9(8) . . . . ?
C106 O8 C72 C8 175.8(4) . . . . ?
C106 O8 C72 C40 -4.7(7) . . . . ?
O31 S4 C113 F10 62.6(11) . . . . ?
O31 S4 C113 F11 -52.4(11) . . . . ?
O31 S4 C113 F12 -173.7(13) . . . . ?
O32 S4 C113 F10 -64.3(10) . . . . ?
O32 S4 C113 F11 -179.3(10) . . . . ?
O32 S4 C113 F12 59.4(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 126 35 '1 CH2Cl2'
