#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:16:33 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705452.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_7705452
loop_
_publ_author_name
'Wu, Si-Guo'
'Peng, Yuan-Yuan'
'Chen, Yan-Cong'
'Liu, Jun-Liang'
'Tong, Ming-Liang'
_publ_section_title
;
 Magnetic dynamics of an open-ring tridysprosium complex employing mixed
 ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14140
_journal_page_last               14147
_journal_paper_doi               10.1039/d0dt02698k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C113 H85 Dy3 N8 O14, 2(Cl O4), C H2 Cl2, 2(C H4 O)'
_chemical_formula_sum            'C116 H95 Cl4 Dy3 N8 O24'
_chemical_formula_weight         2614.29
_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     dual
_audit_creation_date             2020-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0092(6)
_cell_length_b                   28.1560(10)
_cell_length_c                   25.5123(9)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.33
_cell_volume                     11675.0(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            107020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         1.846
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0690 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.8067. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       BAR
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.154
_refine_diff_density_max         2.908
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         26789
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0623
_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)+(0.0520P)²+136.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18988
_reflns_number_total             26789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02698k2.cif
_cod_data_source_block           Dy3
_cod_depositor_comments          'Adding full bibliography for 7705452.cif.'
_cod_database_code               7705452
_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   0.742
_shelx_estimated_absorpt_t_min   0.575
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C115)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C113(H11G,H11H)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C0AA(H0AA), C1AA(H1AA), C17(H17), C18(H18), C21(H21), C22(H22),
 C23(H23), C25(H25), C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37),
  C40(H40), C42(H42), C43(H43), C44(H44), C47(H47), C047(H047), C48(H48),
 C49(H49), C52(H52), C53(H53), C54(H54), C57(H57), C59(H59), C60(H60), C61(H61),
  C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C74(H74),
 C76(H76), C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85),
  C86(H86), C87(H87), C88(H88), C91(H91), C94(H94), C95(H95), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C105(H105),
 C108(H108), C109(H109), C110(H110), C111(H111), C112(H112)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C50(H50A,H50B,H50C), C67(H67A,H67B,
 H67C), C115(H11A,H11B,H11C), C114(H11D,H11E,H11F)
3.d Idealised tetrahedral OH refined as rotating group:
 O15(H15), O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.33309(2) 0.77915(2) 0.34008(2) 0.02256(8) Uani 1 1 d . . . . .
Dy2 Dy 0.47244(2) 0.72089(2) 0.47224(2) 0.02062(8) Uani 1 1 d . . . . .
Dy3 Dy 0.61934(2) 0.75960(2) 0.61232(2) 0.02514(9) Uani 1 1 d . . . . .
O1 O 0.7050(3) 0.7977(2) 0.68598(18) 0.0336(12) Uani 1 1 d . . . . .
O2 O 0.7066(3) 0.70374(19) 0.66394(19) 0.0305(11) Uani 1 1 d . . . . .
O3 O 0.7100(3) 0.64659(19) 0.5209(2) 0.0364(12) Uani 1 1 d . . . . .
O4 O 0.5949(3) 0.69806(16) 0.54823(18) 0.0235(10) Uani 1 1 d . . . . .
O5 O 0.5104(3) 0.77979(16) 0.53817(18) 0.0227(10) Uani 1 1 d . . . . .
O6 O 0.3574(3) 0.76080(18) 0.5034(2) 0.0277(10) Uani 1 1 d . . . . .
O7 O 0.5230(3) 0.65992(17) 0.43529(19) 0.0262(10) Uani 1 1 d . . . . .
O8 O 0.4171(3) 0.65626(16) 0.49794(19) 0.0259(10) Uani 1 1 d . . . . .
O9 O 0.5930(3) 0.76083(18) 0.4485(2) 0.0294(11) Uani 1 1 d . . . . .
O10 O 0.4437(3) 0.78766(16) 0.41723(17) 0.0208(10) Uani 1 1 d . . . . .
O11 O 0.3479(3) 0.71157(16) 0.39566(18) 0.0236(10) Uani 1 1 d . . . . .
O12 O 0.2242(3) 0.66207(18) 0.4152(2) 0.0357(12) Uani 1 1 d . . . . .
O13 O 0.2394(3) 0.73174(18) 0.28189(19) 0.0303(12) Uani 1 1 d . . . . .
O14 O 0.2542(3) 0.82652(18) 0.2711(2) 0.0323(12) Uani 1 1 d . . . . .
N1 N 0.5269(4) 0.7961(2) 0.6616(2) 0.0292(13) Uani 1 1 d . . . . .
N2 N 0.5073(4) 0.7050(2) 0.6255(2) 0.0254(12) Uani 1 1 d . . . . .
N3 N 0.6336(4) 0.8443(2) 0.5814(2) 0.0305(14) Uani 1 1 d . . . . .
N4 N 0.7467(4) 0.7759(2) 0.5844(2) 0.0351(15) Uani 1 1 d . . . . .
N5 N 0.4367(4) 0.7231(2) 0.3199(2) 0.0247(12) Uani 1 1 d . . . . .
N6 N 0.4289(4) 0.8167(2) 0.2932(2) 0.0262(13) Uani 1 1 d . . . . .
N7 N 0.2080(4) 0.7979(2) 0.3697(2) 0.0324(14) Uani 1 1 d . . . . .
N8 N 0.3314(4) 0.8612(2) 0.3804(2) 0.0288(13) Uani 1 1 d . . . . .
C1 C 0.9122(5) 0.6576(4) 0.7252(4) 0.054(3) Uani 1 1 d . . . . .
H1 H 0.942288 0.686390 0.733738 0.065 Uiso 1 1 calc R . . . .
C2 C 0.9535(6) 0.6147(5) 0.7311(4) 0.068(3) Uani 1 1 d . . . . .
H2 H 1.011948 0.614383 0.743638 0.081 Uiso 1 1 calc R . . . .
C3 C 0.9115(7) 0.5724(4) 0.7193(5) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.940210 0.543084 0.723705 0.078 Uiso 1 1 calc R . . . .
C4 C 0.8268(7) 0.5736(4) 0.7010(4) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.797153 0.544553 0.693120 0.076 Uiso 1 1 calc R . . . .
C5 C 0.7834(6) 0.6164(3) 0.6938(4) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.724992 0.616411 0.680305 0.060 Uiso 1 1 calc R . . . .
C6 C 0.8259(5) 0.6586(3) 0.7064(3) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.7779(5) 0.7044(3) 0.6986(3) 0.0337(17) Uani 1 1 d . . . . .
C8 C 0.8126(5) 0.7448(3) 0.7283(3) 0.041(2) Uani 1 1 d . . . . .
H8 H 0.866041 0.742519 0.753702 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7718(5) 0.7884(3) 0.7222(3) 0.0363(19) Uani 1 1 d . . . . .
C10 C 0.8119(5) 0.8287(4) 0.7605(4) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.8658(7) 0.8203(5) 0.8129(5) 0.073(3) Uani 1 1 d . U . . .
H11 H 0.877118 0.788571 0.825634 0.087 Uiso 1 1 calc R . . . .
C12 C 0.9023(8) 0.8573(5) 0.8459(6) 0.094(4) Uani 1 1 d . U . . .
H12 H 0.938954 0.852029 0.881482 0.113 Uiso 1 1 calc R . . . .
C13 C 0.8835(9) 0.9035(6) 0.8250(6) 0.105(5) Uani 1 1 d . U . . .
H13 H 0.910750 0.929476 0.846523 0.126 Uiso 1 1 calc R . . . .
C14 C 0.8273(8) 0.9129(5) 0.7746(6) 0.086(4) Uani 1 1 d . U . . .
H14 H 0.814378 0.944619 0.762301 0.103 Uiso 1 1 calc R . . . .
C0AA C 0.7905(6) 0.8745(4) 0.7427(5) 0.061(3) Uani 1 1 d . . . . .
H0AA H 0.750357 0.879779 0.708344 0.073 Uiso 1 1 calc R . . . .
C1AA C 0.5384(5) 0.8406(3) 0.6786(3) 0.0344(17) Uani 1 1 d . . . . .
H1AA H 0.589549 0.855426 0.681026 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4769(6) 0.8674(3) 0.6934(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.486689 0.899407 0.705150 0.050 Uiso 1 1 calc R . . . .
C18 C 0.4038(5) 0.8460(3) 0.6904(3) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.361340 0.863495 0.698884 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3912(5) 0.7982(3) 0.6748(3) 0.0350(18) Uani 1 1 d . . . . .
C20 C 0.4548(5) 0.7739(3) 0.6601(3) 0.0278(16) Uani 1 1 d . . . . .
C21 C 0.3185(6) 0.7740(4) 0.6731(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.276489 0.789782 0.683931 0.057 Uiso 1 1 calc R . . . .
C22 C 0.3075(6) 0.7275(4) 0.6559(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.257969 0.711396 0.654788 0.057 Uiso 1 1 calc R . . . .
C23 C 0.3693(5) 0.7040(3) 0.6400(3) 0.0377(18) Uani 1 1 d . . . . .
H23 H 0.360412 0.672212 0.627217 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4420(5) 0.7258(3) 0.6423(3) 0.0303(16) Uani 1 1 d . . . . .
C25 C 0.5082(4) 0.6588(3) 0.6213(3) 0.0273(15) Uani 1 1 d . . . . .
H25 H 0.469658 0.641232 0.633990 0.033 Uiso 1 1 calc R . . . .
C26 C 0.5639(4) 0.6323(3) 0.5986(3) 0.0270(15) Uani 1 1 d . . . . .
C27 C 0.6063(4) 0.6530(3) 0.5651(3) 0.0289(16) Uani 1 1 d . . . . .
C28 C 0.6651(5) 0.6241(3) 0.5503(3) 0.0324(17) Uani 1 1 d . . . . .
C29 C 0.6728(5) 0.5766(3) 0.5644(3) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.711359 0.557708 0.553326 0.049 Uiso 1 1 calc R . . . .
C30 C 0.6258(5) 0.5559(3) 0.5942(3) 0.0394(19) Uani 1 1 d . . . . .
H30 H 0.630719 0.522949 0.602502 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5719(5) 0.5836(3) 0.6115(3) 0.0337(17) Uani 1 1 d . . . . .
H31 H 0.539715 0.569881 0.632339 0.040 Uiso 1 1 calc R . . . .
C32 C 0.7830(6) 0.6234(3) 0.5174(4) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.767999 0.596141 0.492529 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.814796 0.612303 0.553957 0.078 Uiso 1 1 calc GR . . . .
H32C H 0.816220 0.645679 0.503471 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.2764(4) 0.7446(3) 0.5020(3) 0.0312(16) Uani 1 1 d . . . . .
H33A H 0.234893 0.763503 0.475339 0.047 Uiso 1 1 calc GR . . . .
H33B H 0.268947 0.748363 0.538468 0.047 Uiso 1 1 calc GR . . . .
H33C H 0.270255 0.711099 0.491367 0.047 Uiso 1 1 calc GR . . . .
C34 C 0.3757(5) 0.8077(2) 0.5188(3) 0.0270(15) Uani 1 1 d . . . . .
C35 C 0.3198(5) 0.8434(3) 0.5177(3) 0.0363(18) Uani 1 1 d . . . . .
H35 H 0.262589 0.836625 0.507697 0.044 Uiso 1 1 calc R . . . .
C36 C 0.3482(6) 0.8895(3) 0.5314(3) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.309758 0.914309 0.530114 0.050 Uiso 1 1 calc R . . . .
C37 C 0.4310(5) 0.8996(3) 0.5468(3) 0.0358(18) Uani 1 1 d . . . . .
H37 H 0.449438 0.931390 0.555006 0.043 Uiso 1 1 calc R . . . .
C38 C 0.4887(5) 0.8626(3) 0.5504(3) 0.0298(16) Uani 1 1 d . . . . .
C39 C 0.4617(4) 0.8166(2) 0.5368(3) 0.0233(14) Uani 1 1 d . . . . .
C40 C 0.5753(5) 0.8745(3) 0.5632(3) 0.0340(18) Uani 1 1 d . . . . .
H40 H 0.589605 0.906379 0.557796 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7162(5) 0.8593(3) 0.5855(3) 0.0352(18) Uani 1 1 d . . . . .
C42 C 0.7421(6) 0.9057(3) 0.5892(4) 0.053(3) Uani 1 1 d . . . . .
H42 H 0.705475 0.930408 0.591948 0.064 Uiso 1 1 calc R . . . .
C43 C 0.8223(7) 0.9167(4) 0.5891(5) 0.071(3) Uani 1 1 d . . . . .
H43 H 0.840121 0.948795 0.592663 0.086 Uiso 1 1 calc R . . . .
C44 C 0.8753(7) 0.8818(4) 0.5838(5) 0.075(4) Uani 1 1 d . . . . .
H44 H 0.928131 0.890167 0.581128 0.090 Uiso 1 1 calc R . . . .
C45 C 0.8523(6) 0.8332(4) 0.5822(4) 0.053(2) Uani 1 1 d . . . . .
C46 C 0.7719(5) 0.8217(3) 0.5840(3) 0.0392(19) Uani 1 1 d . . . . .
C47 C 0.9048(6) 0.7952(4) 0.5792(5) 0.066(3) Uani 1 1 d . . . . .
H47 H 0.958435 0.801326 0.576606 0.079 Uiso 1 1 calc R . . . .
C047 C 0.0297(6) 0.6981(4) 0.2202(4) 0.062(3) Uani 1 1 d . . . . .
H047 H 0.004019 0.728404 0.215326 0.075 Uiso 1 1 calc R . . . .
C48 C 0.8784(5) 0.7499(4) 0.5799(4) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.913778 0.724146 0.578491 0.060 Uiso 1 1 calc R . . . .
C49 C 0.7994(5) 0.7413(3) 0.5828(3) 0.0354(17) Uani 1 1 d . . . . .
H49 H 0.782161 0.709249 0.583600 0.042 Uiso 1 1 calc R . . . .
C50 C 0.6709(4) 0.7415(3) 0.4483(3) 0.0329(17) Uani 1 1 d . . . . .
H50A H 0.715212 0.758019 0.475585 0.049 Uiso 1 1 calc GR . . . .
H50B H 0.678173 0.745612 0.411819 0.049 Uiso 1 1 calc GR . . . .
H50C H 0.672672 0.707569 0.457211 0.049 Uiso 1 1 calc GR . . . .
C51 C 0.5812(5) 0.8092(3) 0.4381(3) 0.0289(16) Uani 1 1 d . . . . .
C52 C 0.6440(5) 0.8422(3) 0.4423(3) 0.0340(17) Uani 1 1 d . . . . .
H52 H 0.699697 0.832326 0.450479 0.041 Uiso 1 1 calc R . . . .
C53 C 0.6222(5) 0.8903(3) 0.4341(3) 0.0389(19) Uani 1 1 d . . . . .
H53 H 0.664168 0.913428 0.437365 0.047 Uiso 1 1 calc R . . . .
C54 C 0.5423(5) 0.9046(3) 0.4214(3) 0.0381(19) Uani 1 1 d . . . . .
H54 H 0.529312 0.937495 0.417276 0.046 Uiso 1 1 calc R . . . .
C55 C 0.4783(5) 0.8708(3) 0.4144(3) 0.0281(15) Uani 1 1 d . . . . .
C56 C 0.4990(4) 0.8226(2) 0.4226(3) 0.0246(14) Uani 1 1 d . . . . .
C57 C 0.3942(5) 0.8866(3) 0.4032(3) 0.0288(16) Uani 1 1 d . . . . .
H57 H 0.385013 0.918060 0.413588 0.035 Uiso 1 1 calc R . . . .
C58 C 0.2515(5) 0.8793(3) 0.3751(3) 0.0380(18) Uani 1 1 d . . . . .
C59 C 0.2313(6) 0.9268(3) 0.3721(4) 0.051(2) Uani 1 1 d . . . . .
H59 H 0.272514 0.949993 0.373940 0.061 Uiso 1 1 calc R . . . .
C60 C 0.1501(7) 0.9411(4) 0.3664(5) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.137036 0.974024 0.363528 0.084 Uiso 1 1 calc R . . . .
C61 C 0.0893(7) 0.9086(4) 0.3648(5) 0.072(3) Uani 1 1 d . . . . .
H61 H 0.035202 0.918975 0.362271 0.086 Uiso 1 1 calc R . . . .
C62 C 0.1075(5) 0.8596(3) 0.3668(4) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.1886(5) 0.8450(3) 0.3707(3) 0.0355(17) Uani 1 1 d . . . . .
C64 C 0.0479(5) 0.8246(4) 0.3643(4) 0.056(3) Uani 1 1 d . . . . .
H64 H -0.006797 0.833389 0.362472 0.067 Uiso 1 1 calc R . . . .
C65 C 0.0691(5) 0.7778(3) 0.3647(4) 0.045(2) Uani 1 1 d . . . . .
H65 H 0.029604 0.753726 0.363773 0.054 Uiso 1 1 calc R . . . .
C66 C 0.1502(5) 0.7656(3) 0.3663(3) 0.0365(18) Uani 1 1 d . . . . .
H66 H 0.163828 0.732980 0.364933 0.044 Uiso 1 1 calc R . . . .
C67 C 0.1505(6) 0.6399(3) 0.4171(5) 0.057(3) Uani 1 1 d . . . . .
H67A H 0.114978 0.634444 0.379676 0.085 Uiso 1 1 calc GR . . . .
H67B H 0.121975 0.660468 0.436640 0.085 Uiso 1 1 calc GR . . . .
H67C H 0.163345 0.609457 0.436353 0.085 Uiso 1 1 calc GR . . . .
C68 C 0.2658(4) 0.6407(3) 0.3830(3) 0.0291(16) Uani 1 1 d . . . . .
C69 C 0.2508(5) 0.5955(3) 0.3627(3) 0.0321(17) Uani 1 1 d . . . . .
H69 H 0.210782 0.576613 0.372227 0.039 Uiso 1 1 calc R . . . .
C70 C 0.2932(5) 0.5768(3) 0.3286(3) 0.0372(18) Uani 1 1 d . . . . .
H70 H 0.283051 0.545106 0.315434 0.045 Uiso 1 1 calc R . . . .
C71 C 0.3498(5) 0.6043(3) 0.3141(3) 0.0308(16) Uani 1 1 d . . . . .
H71 H 0.377840 0.591946 0.289904 0.037 Uiso 1 1 calc R . . . .
C72 C 0.3667(5) 0.6508(2) 0.3346(3) 0.0286(16) Uani 1 1 d . . . . .
C73 C 0.3280(4) 0.6686(2) 0.3720(3) 0.0243(14) Uani 1 1 d . . . . .
C74 C 0.4277(4) 0.6771(3) 0.3177(3) 0.0246(14) Uani 1 1 d . . . . .
H74 H 0.464653 0.659388 0.303770 0.029 Uiso 1 1 calc R . . . .
C75 C 0.5040(5) 0.7432(3) 0.3056(3) 0.0277(15) Uani 1 1 d . . . . .
C76 C 0.5740(5) 0.7192(3) 0.3073(3) 0.0299(16) Uani 1 1 d . . . . .
H76 H 0.579377 0.686857 0.318419 0.036 Uiso 1 1 calc R . . . .
C77 C 0.6393(5) 0.7417(3) 0.2927(3) 0.0384(18) Uani 1 1 d . . . . .
H77 H 0.688023 0.724407 0.294766 0.046 Uiso 1 1 calc R . . . .
C78 C 0.6329(5) 0.7873(3) 0.2761(3) 0.041(2) Uani 1 1 d . . . . .
H78 H 0.675869 0.801623 0.264840 0.049 Uiso 1 1 calc R . . . .
C79 C 0.5623(5) 0.8138(3) 0.2754(3) 0.0352(18) Uani 1 1 d . . . . .
C80 C 0.4970(5) 0.7921(3) 0.2911(3) 0.0277(16) Uani 1 1 d . . . . .
C81 C 0.5526(6) 0.8622(3) 0.2602(3) 0.043(2) Uani 1 1 d . . . . .
H81 H 0.594414 0.878111 0.249241 0.051 Uiso 1 1 calc R . . . .
C82 C 0.4835(6) 0.8861(3) 0.2613(3) 0.042(2) Uani 1 1 d . . . . .
H82 H 0.475869 0.918441 0.250272 0.050 Uiso 1 1 calc R . . . .
C83 C 0.4236(5) 0.8619(3) 0.2789(3) 0.0349(18) Uani 1 1 d . . . . .
H83 H 0.376469 0.879184 0.280773 0.042 Uiso 1 1 calc R . . . .
C84 C 0.3095(5) 0.6056(3) 0.5358(4) 0.0397(19) Uani 1 1 d . . . . .
H84 H 0.305601 0.639207 0.532940 0.048 Uiso 1 1 calc R . . . .
C85 C 0.2592(6) 0.5812(3) 0.5616(4) 0.053(2) Uani 1 1 d . . . . .
H85 H 0.221593 0.597901 0.575974 0.063 Uiso 1 1 calc R . . . .
C86 C 0.2657(6) 0.5324(3) 0.5657(4) 0.046(2) Uani 1 1 d . . . . .
H86 H 0.232927 0.515209 0.583501 0.055 Uiso 1 1 calc R . . . .
C87 C 0.3194(5) 0.5088(3) 0.5439(4) 0.042(2) Uani 1 1 d . . . . .
H87 H 0.322355 0.475081 0.546020 0.050 Uiso 1 1 calc R . . . .
C88 C 0.3697(5) 0.5334(3) 0.5189(3) 0.0328(17) Uani 1 1 d . . . . .
H88 H 0.407536 0.516550 0.504857 0.039 Uiso 1 1 calc R . . . .
C89 C 0.3646(5) 0.5823(2) 0.5144(3) 0.0276(15) Uani 1 1 d . . . . .
C90 C 0.4175(5) 0.6111(2) 0.4888(3) 0.0288(16) Uani 1 1 d . . . . .
C91 C 0.4631(5) 0.5900(3) 0.4576(3) 0.0299(16) Uani 1 1 d . . . . .
H91 H 0.460710 0.556378 0.453801 0.036 Uiso 1 1 calc R . . . .
C92 C 0.5121(5) 0.6152(3) 0.4315(3) 0.0290(16) Uani 1 1 d . . . . .
C93 C 0.5542(5) 0.5899(3) 0.3954(3) 0.0339(17) Uani 1 1 d . . . . .
C94 C 0.5218(5) 0.5483(3) 0.3667(3) 0.0403(19) Uani 1 1 d . . . . .
H94 H 0.474991 0.533437 0.372609 0.048 Uiso 1 1 calc R . . . .
C95 C 0.5588(6) 0.5290(3) 0.3297(4) 0.048(2) Uani 1 1 d . . . . .
H95 H 0.535936 0.501385 0.309385 0.058 Uiso 1 1 calc R . . . .
C96 C 0.6293(6) 0.5498(3) 0.3220(3) 0.050(2) Uani 1 1 d . . . . .
H96 H 0.653897 0.536631 0.296316 0.060 Uiso 1 1 calc R . . . .
C97 C 0.6629(6) 0.5897(3) 0.3521(4) 0.046(2) Uani 1 1 d . . . . .
H97 H 0.712349 0.603171 0.348623 0.056 Uiso 1 1 calc R . . . .
C98 C 0.6238(5) 0.6099(3) 0.3874(3) 0.0362(18) Uani 1 1 d . . . . .
H98 H 0.645472 0.638230 0.406410 0.043 Uiso 1 1 calc R . . . .
C99 C 0.1509(6) 0.6511(3) 0.2416(4) 0.054(3) Uani 1 1 d . . . . .
H99 H 0.209206 0.649016 0.252568 0.065 Uiso 1 1 calc R . . . .
C100 C 0.1052(7) 0.6092(4) 0.2326(5) 0.073(4) Uani 1 1 d . . . . .
H100 H 0.131491 0.579110 0.236207 0.088 Uiso 1 1 calc R . . . .
C101 C 0.0204(8) 0.6127(5) 0.2181(5) 0.083(4) Uani 1 1 d . . . . .
H101 H -0.012077 0.584692 0.212239 0.100 Uiso 1 1 calc R . . . .
C102 C -0.0180(7) 0.6572(5) 0.2121(5) 0.083(4) Uani 1 1 d . . . . .
H102 H -0.076248 0.659382 0.202640 0.099 Uiso 1 1 calc R . . . .
C103 C 0.1153(5) 0.6948(3) 0.2355(3) 0.0362(18) Uani 1 1 d . . . . .
C104 C 0.1675(4) 0.7383(3) 0.2481(3) 0.0307(16) Uani 1 1 d . . . . .
C105 C 0.1397(5) 0.7819(3) 0.2234(3) 0.0363(18) Uani 1 1 d . . . . .
H105 H 0.086296 0.783012 0.197795 0.044 Uiso 1 1 calc R . . . .
C106 C 0.1846(4) 0.8234(3) 0.2337(3) 0.0303(16) Uani 1 1 d . . . . .
C107 C 0.1566(5) 0.8676(3) 0.2010(3) 0.040(2) Uani 1 1 d . . . . .
C108 C 0.0943(6) 0.8660(4) 0.1511(3) 0.055(3) Uani 1 1 d . . . . .
H108 H 0.068630 0.836755 0.137056 0.066 Uiso 1 1 calc R . . . .
C109 C 0.0709(10) 0.9081(5) 0.1224(4) 0.090(5) Uani 1 1 d . . . . .
H109 H 0.028275 0.907588 0.088565 0.108 Uiso 1 1 calc R . . . .
C110 C 0.1072(10) 0.9498(4) 0.1415(5) 0.085(4) Uani 1 1 d . . . . .
H110 H 0.089458 0.978183 0.121310 0.102 Uiso 1 1 calc R . . . .
C111 C 0.1695(8) 0.9515(4) 0.1900(5) 0.072(3) Uani 1 1 d . . . . .
H111 H 0.196052 0.980712 0.203002 0.086 Uiso 1 1 calc R . . . .
C112 C 0.1933(7) 0.9101(3) 0.2198(4) 0.054(2) Uani 1 1 d . . . . .
H112 H 0.235653 0.911236 0.253715 0.065 Uiso 1 1 calc R . . . .
Cl1 Cl 1.07044(19) 0.71052(11) 0.52877(13) 0.0707(8) Uani 1 1 d . . . . .
O17 O 1.1399(6) 0.6794(4) 0.5402(4) 0.105(3) Uani 1 1 d . . . . .
O18 O 1.0741(6) 0.7378(3) 0.5767(4) 0.082(2) Uani 1 1 d . . . . .
O19 O 1.0736(5) 0.7425(4) 0.4860(4) 0.101(3) Uani 1 1 d . U . . .
O20 O 0.9942(6) 0.6831(4) 0.5119(5) 0.112(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59908(16) 0.51243(7) 0.16456(9) 0.0469(5) Uani 1 1 d . . . . .
O21 O 0.6377(7) 0.4741(3) 0.1955(3) 0.101(3) Uani 1 1 d . U . . .
O22 O 0.5979(5) 0.5061(2) 0.1081(3) 0.0594(19) Uani 1 1 d . . . . .
O23 O 0.5158(6) 0.5119(4) 0.1663(5) 0.114(4) Uani 1 1 d . U . . .
O24 O 0.6321(6) 0.5566(3) 0.1835(3) 0.078(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3514(2) 0.47716(10) 0.24796(12) 0.0733(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2904(4) 0.5413(2) 0.1588(2) 0.1505(19) Uani 1 1 d . U . . .
C113 C 0.3454(9) 0.4864(5) 0.1804(6) 0.091(4) Uani 1 1 d . . . . .
H11G H 0.316039 0.459759 0.157602 0.109 Uiso 1 1 calc R . . . .
H11H H 0.401332 0.488533 0.176153 0.109 Uiso 1 1 calc R . . . .
C115 C 0.1481(7) 0.5005(3) 0.4279(4) 0.053(2) Uani 1 1 d . U . . .
H11A H 0.133398 0.483757 0.392589 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.170749 0.477752 0.457591 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.189243 0.524894 0.428223 0.079 Uiso 1 1 calc GR . . . .
O15 O 0.0809(6) 0.5209(5) 0.4349(5) 0.122(4) Uani 1 1 d . U . . .
H15 H 0.042629 0.520149 0.405246 0.183 Uiso 1 1 calc GR . . . .
O16 O -0.0609(5) 0.5596(4) 0.4669(4) 0.086(3) Uani 1 1 d . U . . .
H16 H -0.061648 0.531367 0.456197 0.128 Uiso 1 1 calc GR . . . .
C114 C 0.0109(10) 0.5784(6) 0.4711(5) 0.109(6) Uani 1 1 d . . . . .
H11D H 0.016560 0.583372 0.434330 0.163 Uiso 1 1 calc GR . . . .
H11E H 0.054403 0.556964 0.491810 0.163 Uiso 1 1 calc GR . . . .
H11F H 0.015669 0.608937 0.490176 0.163 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Dy1 Dy2 33.04(11) . . ?
O10 Dy1 O11 69.60(15) . . ?
O10 Dy1 O14 137.77(17) . . ?
O10 Dy1 N5 78.24(17) . . ?
O10 Dy1 N6 83.25(16) . . ?
O10 Dy1 N7 105.79(18) . . ?
O10 Dy1 N8 70.22(18) . . ?
O11 Dy1 Dy2 36.75(11) . . ?
O11 Dy1 N5 70.04(17) . . ?
O11 Dy1 N6 131.21(18) . . ?
O11 Dy1 N7 86.48(18) . . ?
O11 Dy1 N8 120.49(17) . . ?
O13 Dy1 Dy2 116.95(12) . . ?
O13 Dy1 O10 149.60(17) . . ?
O13 Dy1 O11 81.22(16) . . ?
O13 Dy1 O14 72.60(18) . . ?
O13 Dy1 N5 84.07(19) . . ?
O13 Dy1 N6 111.39(18) . . ?
O13 Dy1 N7 80.0(2) . . ?
O13 Dy1 N8 135.52(19) . . ?
O14 Dy1 Dy2 169.33(13) . . ?
O14 Dy1 O11 150.40(17) . . ?
O14 Dy1 N5 119.38(18) . . ?
O14 Dy1 N6 72.91(19) . . ?
O14 Dy1 N7 75.74(19) . . ?
O14 Dy1 N8 73.01(19) . . ?
N5 Dy1 Dy2 68.16(12) . . ?
N5 Dy1 N8 138.09(19) . . ?
N6 Dy1 Dy2 106.01(13) . . ?
N6 Dy1 N5 65.09(18) . . ?
N6 Dy1 N8 84.05(19) . . ?
N7 Dy1 Dy2 100.53(14) . . ?
N7 Dy1 N5 153.39(19) . . ?
N7 Dy1 N6 141.0(2) . . ?
N7 Dy1 N8 64.8(2) . . ?
N8 Dy1 Dy2 96.34(14) . . ?
Dy3 Dy2 Dy1 138.528(11) . . ?
O4 Dy2 Dy1 161.88(11) . . ?
O4 Dy2 Dy3 35.30(11) . . ?
O4 Dy2 O6 114.33(15) . . ?
O4 Dy2 O9 75.62(16) . . ?
O5 Dy2 Dy1 107.31(11) . . ?
O5 Dy2 Dy3 32.87(11) . . ?
O5 Dy2 O4 68.10(15) . . ?
O5 Dy2 O6 62.47(16) . . ?
O5 Dy2 O9 77.65(16) . . ?
O5 Dy2 O11 130.57(15) . . ?
O6 Dy2 Dy1 76.00(11) . . ?
O6 Dy2 Dy3 86.24(11) . . ?
O7 Dy2 Dy1 99.79(12) . . ?
O7 Dy2 Dy3 112.36(12) . . ?
O7 Dy2 O4 78.03(16) . . ?
O7 Dy2 O5 142.46(16) . . ?
O7 Dy2 O6 151.82(17) . . ?
O7 Dy2 O9 78.73(17) . . ?
O7 Dy2 O10 113.92(16) . . ?
O7 Dy2 O11 86.03(16) . . ?
O8 Dy2 Dy1 113.48(12) . . ?
O8 Dy2 Dy3 99.89(12) . . ?
O8 Dy2 O4 83.61(16) . . ?
O8 Dy2 O5 114.95(17) . . ?
O8 Dy2 O6 80.85(16) . . ?
O8 Dy2 O7 75.35(17) . . ?
O8 Dy2 O9 149.58(17) . . ?
O8 Dy2 O10 144.00(16) . . ?
O8 Dy2 O11 78.80(16) . . ?
O9 Dy2 Dy1 86.29(11) . . ?
O9 Dy2 Dy3 75.56(11) . . ?
O9 Dy2 O6 127.93(16) . . ?
O10 Dy2 Dy1 32.85(11) . . ?
O10 Dy2 Dy3 107.19(11) . . ?
O10 Dy2 O4 131.72(15) . . ?
O10 Dy2 O5 79.75(15) . . ?
O10 Dy2 O6 77.78(15) . . ?
O10 Dy2 O9 62.64(16) . . ?
O10 Dy2 O11 67.79(15) . . ?
O11 Dy2 Dy1 35.12(11) . . ?
O11 Dy2 Dy3 160.79(11) . . ?
O11 Dy2 O4 158.77(15) . . ?
O11 Dy2 O6 74.61(15) . . ?
O11 Dy2 O9 115.14(16) . . ?
O1 Dy3 Dy2 167.78(15) . . ?
O1 Dy3 O2 72.61(19) . . ?
O1 Dy3 O4 149.96(17) . . ?
O1 Dy3 O5 136.69(18) . . ?
O1 Dy3 N1 74.73(19) . . ?
O1 Dy3 N2 119.80(18) . . ?
O1 Dy3 N3 73.6(2) . . ?
O1 Dy3 N4 75.66(19) . . ?
O2 Dy3 Dy2 118.04(13) . . ?
O2 Dy3 O4 81.05(17) . . ?
O2 Dy3 O5 150.66(17) . . ?
O2 Dy3 N1 112.90(18) . . ?
O2 Dy3 N2 83.83(18) . . ?
O2 Dy3 N3 135.7(2) . . ?
O2 Dy3 N4 79.7(2) . . ?
O4 Dy3 Dy2 37.81(11) . . ?
O4 Dy3 N1 130.37(19) . . ?
O4 Dy3 N2 70.05(17) . . ?
O4 Dy3 N3 119.46(17) . . ?
O4 Dy3 N4 85.83(18) . . ?
O5 Dy3 Dy2 33.18(11) . . ?
O5 Dy3 O4 70.91(16) . . ?
O5 Dy3 N1 80.69(18) . . ?
O5 Dy3 N2 78.76(17) . . ?
O5 Dy3 N3 68.90(18) . . ?
O5 Dy3 N4 105.98(19) . . ?
N1 Dy3 Dy2 104.43(14) . . ?
N1 Dy3 N2 65.0(2) . . ?
N1 Dy3 N3 84.40(19) . . ?
N1 Dy3 N4 142.0(2) . . ?
N2 Dy3 Dy2 69.33(12) . . ?
N3 Dy3 Dy2 94.15(13) . . ?
N3 Dy3 N2 138.6(2) . . ?
N4 Dy3 Dy2 99.55(14) . . ?
N4 Dy3 N2 152.7(2) . . ?
N4 Dy3 N3 64.7(2) . . ?
C9 O1 Dy3 136.5(5) . . ?
C7 O2 Dy3 135.4(5) . . ?
C28 O3 C32 117.1(6) . . ?
Dy3 O4 Dy2 106.89(18) . . ?
C27 O4 Dy2 120.5(4) . . ?
C27 O4 Dy3 120.1(4) . . ?
Dy3 O5 Dy2 113.95(18) . . ?
C39 O5 Dy2 120.3(4) . . ?
C39 O5 Dy3 124.3(4) . . ?
C33 O6 Dy2 131.5(4) . . ?
C34 O6 Dy2 112.1(4) . . ?
C34 O6 C33 116.1(5) . . ?
C92 O7 Dy2 136.3(5) . . ?
C90 O8 Dy2 136.3(5) . . ?
C50 O9 Dy2 129.7(4) . . ?
C51 O9 Dy2 113.2(4) . . ?
C51 O9 C50 116.9(6) . . ?
Dy1 O10 Dy2 114.11(18) . . ?
C56 O10 Dy1 122.4(4) . . ?
C56 O10 Dy2 121.3(4) . . ?
Dy1 O11 Dy2 108.13(17) . . ?
C73 O11 Dy1 119.3(4) . . ?
C73 O11 Dy2 120.0(4) . . ?
C68 O12 C67 116.5(6) . . ?
C104 O13 Dy1 134.6(5) . . ?
C106 O14 Dy1 136.9(5) . . ?
C1AA N1 Dy3 120.0(5) . . ?
C1AA N1 C20 119.1(6) . . ?
C20 N1 Dy3 119.3(5) . . ?
C24 N2 Dy3 118.0(5) . . ?
C25 N2 Dy3 124.3(5) . . ?
C25 N2 C24 117.5(6) . . ?
C40 N3 Dy3 126.8(5) . . ?
C40 N3 C41 117.6(7) . . ?
C41 N3 Dy3 115.6(5) . . ?
C46 N4 Dy3 118.4(5) . . ?
C49 N4 Dy3 121.3(5) . . ?
C49 N4 C46 118.5(7) . . ?
C74 N5 Dy1 123.3(5) . . ?
C74 N5 C75 118.6(6) . . ?
C75 N5 Dy1 117.8(4) . . ?
C80 N6 Dy1 118.7(4) . . ?
C83 N6 Dy1 122.3(5) . . ?
C83 N6 C80 118.0(6) . . ?
C63 N7 Dy1 116.1(5) . . ?
C66 N7 Dy1 120.9(5) . . ?
C66 N7 C63 119.3(7) . . ?
C57 N8 Dy1 126.1(5) . . ?
C57 N8 C58 119.4(7) . . ?
C58 N8 Dy1 114.5(5) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.2(10) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(9) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(10) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(9) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 122.3(9) . . ?
C5 C6 C1 119.0(9) . . ?
C5 C6 C7 118.7(7) . . ?
O2 C7 C6 116.6(7) . . ?
O2 C7 C8 123.4(8) . . ?
C8 C7 C6 119.9(7) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(7) . . ?
C9 C8 H8 118.7 . . ?
O1 C9 C8 125.0(7) . . ?
O1 C9 C10 116.9(8) . . ?
C8 C9 C10 118.1(7) . . ?
C11 C10 C9 121.9(10) . . ?
C0AA C10 C9 117.4(8) . . ?
C0AA C10 C11 120.6(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(13) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 121.3 . . ?
C11 C12 C13 117.4(13) . . ?
C13 C12 H12 121.3 . . ?
C12 C13 H13 118.4 . . ?
C14 C13 C12 123.2(13) . . ?
C14 C13 H13 118.4 . . ?
C13 C14 H14 121.2 . . ?
C13 C14 C0AA 117.7(14) . . ?
C0AA C14 H14 121.2 . . ?
C10 C0AA C14 120.3(11) . . ?
C10 C0AA H0AA 119.9 . . ?
C14 C0AA H0AA 119.9 . . ?
N1 C1AA H1AA 118.7 . . ?
N1 C1AA C17 122.5(8) . . ?
C17 C1AA H1AA 118.7 . . ?
C1AA C17 H17 120.6 . . ?
C18 C17 C1AA 118.7(8) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 118.2(8) . . ?
C21 C19 C18 122.4(8) . . ?
C21 C19 C20 119.4(8) . . ?
N1 C20 C19 121.3(7) . . ?
N1 C20 C24 119.7(6) . . ?
C19 C20 C24 119.0(7) . . ?
C19 C21 H21 119.7 . . ?
C22 C21 C19 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(8) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.2 . . ?
C20 C24 N2 115.2(6) . . ?
C23 C24 N2 125.2(7) . . ?
C23 C24 C20 119.5(7) . . ?
N2 C25 H25 117.7 . . ?
N2 C25 C26 124.6(7) . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 123.0(7) . . ?
C27 C26 C31 121.2(7) . . ?
C31 C26 C25 115.8(7) . . ?
O4 C27 C26 122.7(6) . . ?
O4 C27 C28 120.4(7) . . ?
C26 C27 C28 116.9(7) . . ?
O3 C28 C27 115.3(7) . . ?
O3 C28 C29 124.3(7) . . ?
C29 C28 C27 120.4(8) . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.7(8) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.1(8) . . ?
C31 C30 H30 120.5 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(7) . . ?
C30 C31 H31 119.8 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C39 112.5(6) . . ?
C35 C34 O6 126.4(7) . . ?
C35 C34 C39 121.1(7) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(7) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C40 118.8(7) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 C40 120.9(7) . . ?
O5 C39 C34 116.7(6) . . ?
O5 C39 C38 124.6(7) . . ?
C38 C39 C34 118.7(6) . . ?
N3 C40 C38 123.5(7) . . ?
N3 C40 H40 118.3 . . ?
C38 C40 H40 118.3 . . ?
C42 C41 N3 124.8(8) . . ?
C42 C41 C46 120.4(8) . . ?
C46 C41 N3 114.8(7) . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(9) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(10) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(10) . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 118.6(9) . . ?
C47 C45 C44 124.0(9) . . ?
C47 C45 C46 117.4(9) . . ?
N4 C46 C41 119.3(7) . . ?
N4 C46 C45 121.7(8) . . ?
C45 C46 C41 119.0(8) . . ?
C45 C47 H47 120.1 . . ?
C48 C47 C45 119.7(9) . . ?
C48 C47 H47 120.1 . . ?
C102 C047 H047 119.9 . . ?
C102 C047 C103 120.2(11) . . ?
C103 C047 H047 119.9 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(9) . . ?
C49 C48 H48 120.1 . . ?
N4 C49 C48 122.9(8) . . ?
N4 C49 H49 118.5 . . ?
C48 C49 H49 118.5 . . ?
O9 C50 H50A 109.5 . . ?
O9 C50 H50B 109.5 . . ?
O9 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 C52 124.9(7) . . ?
C56 C51 O9 113.4(6) . . ?
C56 C51 C52 121.6(7) . . ?
C51 C52 H52 121.0 . . ?
C51 C52 C53 118.0(7) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.3(7) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(8) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C57 119.7(7) . . ?
C56 C55 C54 118.8(7) . . ?
C56 C55 C57 121.4(6) . . ?
O10 C56 C51 116.5(6) . . ?
O10 C56 C55 123.8(6) . . ?
C51 C56 C55 119.6(6) . . ?
N8 C57 C55 124.3(7) . . ?
N8 C57 H57 117.8 . . ?
C55 C57 H57 117.8 . . ?
C59 C58 N8 124.7(8) . . ?
C59 C58 C63 119.0(8) . . ?
C63 C58 N8 116.2(7) . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.5(9) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(9) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.7(9) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 119.1(9) . . ?
C64 C62 C61 122.5(9) . . ?
C64 C62 C63 118.4(8) . . ?
N7 C63 C58 118.7(7) . . ?
N7 C63 C62 121.1(8) . . ?
C62 C63 C58 120.2(8) . . ?
C62 C64 H64 120.3 . . ?
C65 C64 C62 119.5(8) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 120.3 . . ?
C64 C65 C66 119.3(8) . . ?
C66 C65 H65 120.3 . . ?
N7 C66 C65 122.3(8) . . ?
N7 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
O12 C67 H67A 109.5 . . ?
O12 C67 H67B 109.5 . . ?
O12 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O12 C68 C73 115.1(6) . . ?
C69 C68 O12 124.3(7) . . ?
C69 C68 C73 120.6(7) . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.2(7) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.4(7) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(7) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C74 117.0(7) . . ?
C73 C72 C71 120.0(7) . . ?
C73 C72 C74 122.9(6) . . ?
O11 C73 C68 121.0(6) . . ?
O11 C73 C72 121.2(6) . . ?
C72 C73 C68 117.7(6) . . ?
N5 C74 C72 125.7(7) . . ?
N5 C74 H74 117.1 . . ?
C72 C74 H74 117.1 . . ?
N5 C75 C80 116.2(7) . . ?
C76 C75 N5 124.1(7) . . ?
C76 C75 C80 119.7(7) . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(7) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.8(8) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.8(7) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 C80 120.2(7) . . ?
C78 C79 C81 123.0(7) . . ?
C81 C79 C80 116.9(8) . . ?
N6 C80 C75 119.3(6) . . ?
N6 C80 C79 122.3(7) . . ?
C75 C80 C79 118.4(7) . . ?
C79 C81 H81 119.9 . . ?
C82 C81 C79 120.2(7) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.7 . . ?
C81 C82 C83 118.6(8) . . ?
C83 C82 H82 120.7 . . ?
N6 C83 C82 123.9(8) . . ?
N6 C83 H83 118.0 . . ?
C82 C83 H83 118.0 . . ?
C85 C84 H84 119.0 . . ?
C89 C84 H84 119.0 . . ?
C89 C84 C85 122.1(7) . . ?
C84 C85 H85 120.8 . . ?
C86 C85 C84 118.4(8) . . ?
C86 C85 H85 120.8 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.1(8) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(8) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(7) . . ?
C89 C88 H88 120.0 . . ?
C84 C89 C88 118.4(7) . . ?
C84 C89 C90 118.6(6) . . ?
C88 C89 C90 123.0(7) . . ?
O8 C90 C89 114.8(6) . . ?
O8 C90 C91 123.7(7) . . ?
C91 C90 C89 121.5(6) . . ?
C90 C91 H91 117.9 . . ?
C90 C91 C92 124.1(7) . . ?
C92 C91 H91 117.9 . . ?
O7 C92 C91 123.9(7) . . ?
O7 C92 C93 115.5(7) . . ?
C91 C92 C93 120.6(7) . . ?
C94 C93 C92 122.0(7) . . ?
C98 C93 C92 118.9(7) . . ?
C98 C93 C94 119.0(7) . . ?
C93 C94 H94 120.2 . . ?
C95 C94 C93 119.6(8) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 H95 119.7 . . ?
C94 C95 C96 120.6(8) . . ?
C96 C95 H95 119.7 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.5(8) . . ?
C97 C96 H96 120.2 . . ?
C96 C97 H97 120.2 . . ?
C96 C97 C98 119.5(9) . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 121.7(8) . . ?
C93 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C100 C99 H99 118.7 . . ?
C103 C99 H99 118.7 . . ?
C103 C99 C100 122.7(9) . . ?
C99 C100 H100 121.0 . . ?
C101 C100 C99 118.0(11) . . ?
C101 C100 H100 121.0 . . ?
C100 C101 H101 119.7 . . ?
C100 C101 C102 120.7(10) . . ?
C102 C101 H101 119.7 . . ?
C047 C102 C101 119.5(11) . . ?
C047 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C047 C103 C104 120.8(9) . . ?
C99 C103 C047 118.9(9) . . ?
C99 C103 C104 120.2(7) . . ?
O13 C104 C103 114.6(7) . . ?
O13 C104 C105 123.9(7) . . ?
C105 C104 C103 121.6(7) . . ?
C104 C105 H105 117.8 . . ?
C106 C105 C104 124.3(7) . . ?
C106 C105 H105 117.8 . . ?
O14 C106 C105 122.5(7) . . ?
O14 C106 C107 115.5(7) . . ?
C105 C106 C107 122.1(7) . . ?
C108 C107 C106 120.8(8) . . ?
C112 C107 C106 119.6(8) . . ?
C112 C107 C108 119.6(8) . . ?
C107 C108 H108 120.9 . . ?
C109 C108 C107 118.3(11) . . ?
C109 C108 H108 120.9 . . ?
C108 C109 H109 119.2 . . ?
C110 C109 C108 121.6(12) . . ?
C110 C109 H109 119.2 . . ?
C109 C110 H110 119.8 . . ?
C109 C110 C111 120.3(10) . . ?
C111 C110 H110 119.8 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.3(12) . . ?
C112 C111 H111 120.4 . . ?
C107 C112 C111 120.9(10) . . ?
C107 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
O17 Cl1 O20 110.1(7) . . ?
O18 Cl1 O17 109.2(6) . . ?
O18 Cl1 O20 110.3(6) . . ?
O19 Cl1 O17 109.1(5) . . ?
O19 Cl1 O18 108.3(6) . . ?
O19 Cl1 O20 109.8(7) . . ?
O21 Cl2 O22 109.7(5) . . ?
O21 Cl2 O23 106.3(7) . . ?
O21 Cl2 O24 115.1(6) . . ?
O23 Cl2 O22 107.9(6) . . ?
O24 Cl2 O22 110.0(4) . . ?
O24 Cl2 O23 107.5(6) . . ?
Cl3 C113 Cl4 107.9(8) . . ?
Cl3 C113 H11G 110.1 . . ?
Cl3 C113 H11H 110.1 . . ?
Cl4 C113 H11G 110.1 . . ?
Cl4 C113 H11H 110.1 . . ?
H11G C113 H11H 108.4 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
O15 C115 H11A 109.5 . . ?
O15 C115 H11B 109.5 . . ?
O15 C115 H11C 109.5 . . ?
C115 O15 H15 109.5 . . ?
C114 O16 H16 109.5 . . ?
O16 C114 H11D 109.5 . . ?
O16 C114 H11E 109.5 . . ?
O16 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 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 3.8686(4) . ?
Dy1 O10 2.299(4) . ?
Dy1 O11 2.342(4) . ?
Dy1 O13 2.265(4) . ?
Dy1 O14 2.299(5) . ?
Dy1 N5 2.529(6) . ?
Dy1 N6 2.521(6) . ?
Dy1 N7 2.515(6) . ?
Dy1 N8 2.532(6) . ?
Dy2 Dy3 3.8648(4) . ?
Dy2 O4 2.476(4) . ?
Dy2 O5 2.314(5) . ?
Dy2 O6 2.576(5) . ?
Dy2 O7 2.247(5) . ?
Dy2 O8 2.234(5) . ?
Dy2 O9 2.563(5) . ?
Dy2 O10 2.311(4) . ?
Dy2 O11 2.436(4) . ?
Dy3 O1 2.279(5) . ?
Dy3 O2 2.293(5) . ?
Dy3 O4 2.334(5) . ?
Dy3 O5 2.295(4) . ?
Dy3 N1 2.504(6) . ?
Dy3 N2 2.547(6) . ?
Dy3 N3 2.546(7) . ?
Dy3 N4 2.513(6) . ?
O1 C9 1.262(8) . ?
O2 C7 1.273(9) . ?
O3 C28 1.374(9) . ?
O3 C32 1.428(10) . ?
O4 C27 1.335(9) . ?
O5 C39 1.321(8) . ?
O6 C33 1.442(8) . ?
O6 C34 1.387(9) . ?
O7 C92 1.273(9) . ?
O8 C90 1.292(8) . ?
O9 C50 1.435(9) . ?
O9 C51 1.391(9) . ?
O10 C56 1.342(8) . ?
O11 C73 1.348(8) . ?
O12 C67 1.415(9) . ?
O12 C68 1.370(9) . ?
O13 C104 1.284(8) . ?
O14 C106 1.285(8) . ?
N1 C1AA 1.323(10) . ?
N1 C20 1.367(10) . ?
N2 C24 1.430(9) . ?
N2 C25 1.305(9) . ?
N3 C40 1.286(10) . ?
N3 C41 1.442(10) . ?
N4 C46 1.360(11) . ?
N4 C49 1.334(10) . ?
N5 C74 1.302(9) . ?
N5 C75 1.419(9) . ?
N6 C80 1.363(10) . ?
N6 C83 1.320(9) . ?
N7 C63 1.368(10) . ?
N7 C66 1.324(10) . ?
N8 C57 1.275(9) . ?
N8 C58 1.420(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(15) . ?
C1 C6 1.404(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(13) . ?
C6 C7 1.506(12) . ?
C7 C8 1.399(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(12) . ?
C9 C10 1.522(12) . ?
C10 C11 1.400(15) . ?
C10 C0AA 1.380(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.368(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.41(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(19) . ?
C14 H14 0.9500 . ?
C14 C0AA 1.387(14) . ?
C0AA H0AA 0.9500 . ?
C1AA H1AA 0.9500 . ?
C1AA C17 1.427(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(12) . ?
C19 C20 1.421(10) . ?
C19 C21 1.401(12) . ?
C20 C24 1.424(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.454(10) . ?
C26 C27 1.399(10) . ?
C26 C31 1.406(10) . ?
C27 C28 1.424(10) . ?
C28 C29 1.379(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(11) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.377(10) . ?
C34 C39 1.420(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.417(11) . ?
C38 C39 1.384(10) . ?
C38 C40 1.450(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.371(12) . ?
C41 C46 1.429(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.401(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.366(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.422(14) . ?
C45 C46 1.419(11) . ?
C45 C47 1.410(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.353(14) . ?
C047 H047 0.9500 . ?
C047 C102 1.389(15) . ?
C047 C103 1.395(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(11) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.394(10) . ?
C51 C56 1.388(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.406(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.363(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.419(10) . ?
C55 C56 1.400(10) . ?
C55 C57 1.444(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(12) . ?
C58 C63 1.420(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.403(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.374(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.410(13) . ?
C62 C63 1.414(11) . ?
C62 C64 1.403(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.366(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.410(12) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.369(10) . ?
C68 C73 1.411(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.388(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.370(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.407(10) . ?
C72 C73 1.404(10) . ?
C72 C74 1.440(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.358(11) . ?
C75 C80 1.422(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.420(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.347(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.408(12) . ?
C79 C80 1.425(10) . ?
C79 C81 1.413(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.362(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.405(11) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.404(11) . ?
C84 C89 1.380(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.373(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.394(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.382(10) . ?
C89 C90 1.498(10) . ?
C90 C91 1.398(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.403(10) . ?
C92 C93 1.502(10) . ?
C93 C94 1.405(11) . ?
C93 C98 1.380(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.392(11) . ?
C95 H95 0.9500 . ?
C95 C96 1.399(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.387(13) . ?
C97 H97 0.9500 . ?
C97 C98 1.389(11) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.394(13) . ?
C99 C103 1.360(13) . ?
C100 H100 0.9500 . ?
C100 C101 1.382(17) . ?
C101 H101 0.9500 . ?
C101 C102 1.400(18) . ?
C102 H102 0.9500 . ?
C103 C104 1.490(11) . ?
C104 C105 1.398(11) . ?
C105 H105 0.9500 . ?
C105 C106 1.379(11) . ?
C106 C107 1.496(10) . ?
C107 C108 1.397(12) . ?
C107 C112 1.369(13) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(14) . ?
C109 H109 0.9500 . ?
C109 C110 1.348(19) . ?
C110 H110 0.9500 . ?
C110 C111 1.372(17) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(13) . ?
C112 H112 0.9500 . ?
Cl1 O17 1.430(9) . ?
Cl1 O18 1.429(8) . ?
Cl1 O19 1.427(8) . ?
Cl1 O20 1.460(10) . ?
Cl2 O21 1.383(8) . ?
Cl2 O22 1.446(6) . ?
Cl2 O23 1.430(9) . ?
Cl2 O24 1.392(7) . ?
Cl3 C113 1.717(13) . ?
Cl4 C113 1.806(14) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C115 O15 1.338(13) . ?
O15 H15 0.8400 . ?
O16 H16 0.8400 . ?
O16 C114 1.307(15) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
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 -0.533 0.000 0.500 1006.1 489.1 ?
2 -0.419 0.500 0.000 1006.1 489.1 ?
3 0.378 0.565 0.670 17.3 1.9 ?
4 0.378 0.935 0.170 17.3 1.9 ?
5 0.622 0.065 0.830 17.3 1.5 ?
6 0.622 0.435 0.330 17.3 1.5 ?
