#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:08:18 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705951.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_7705951
loop_
_publ_author_name
'Wu, Jianfeng'
'Yang, Qianqian'
'Wang, Haoyu'
'Ge, Yan'
'Tang, Jinkui'
'Qi, Zhenhui'
_publ_section_title
;
 Single-molecule magnets under dc field with an anion effect:
 self-assembly of pure dysprosium(iii) metallacycles.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              262
_journal_page_last               269
_journal_paper_doi               10.1039/d0dt02869j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C122 H146 Dy6 N48 O16, 12(Br1), 2(C2 H5 O), 8(C H4 O), 9(O)'
_chemical_formula_sum            'C134 H212 Br12 Dy6 N48 O35'
_chemical_formula_weight         4989.42
_chemical_name_systematic        Dy6
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc25fv8r
_audit_creation_date             2020-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-09 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2137(6)
_cell_length_b                   23.1408(7)
_cell_length_c                   21.4891(5)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    173
_cell_measurement_theta_max      59.91
_cell_measurement_theta_min      2.68
_cell_volume                     9726.5(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.789
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.789
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63917
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.078
_diffrn_reflns_theta_min         2.857
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.605
_exptl_absorpt_correction_T_max  0.131
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. Rint was 0.2869 before and 0.1007 after correction. The Ratio of minimum to maximum transmission is 0.7252. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.152
_refine_diff_density_min         -3.020
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         13874
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1181P)²+287.0779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9609
_reflns_number_total             13874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02869j2.cif
_cod_data_source_block           Dy6
_cod_depositor_comments
'Adding full bibliography for 7705949--7705952.cif.'
_cod_database_code               7705951
_shelxl_version_number           2013-4
_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   0.203
_shelx_estimated_absorpt_t_min   0.177
_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, All O(H,H) groups
2. Restrained distances
 O11-C64
 1.42 with sigma of 0.02
 O67-C17
 2.6 with sigma of 0.02
 H10-H11
 2.1 with sigma of 0.02
 Br1-C17
 2.7 with sigma of 0.01
 C66-O67
 1.4 with sigma of 0.02
 C66-C17
 1.5 with sigma of 0.02
 H7C-H8A
 2 with sigma of 0.02
 H25-H27B
 1.91 with sigma of 0.02
 Dy1-H3
 3.024589 with sigma of 0.02
 Dy1-H8
 3.022729 with sigma of 0.02
 Dy2-H5
 3.022729 with sigma of 0.02
 Dy3-H6
 2.997409 with sigma of 0.02
3. Rigid bond restraints
 C66, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br6A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C66) = Uanis(C17)
5. Others
 Sof(Br6A)=1-FVAR(1)
 Sof(Br6)=FVAR(1)
 Sof(Br1A)=1-FVAR(2)
 Sof(Br1)=FVAR(2)
6.a Rotating group:
 O7(H7A,H7B)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C20(H20A,H20B), C21(H21A,H21B), C40(H40A,H40B), C41(H41A,H41B),
 C60(H60A,H60B), C66(H66A,H66B)
6.c Aromatic/amide H refined with riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6), O8(H8), C23(H23), C24(H24),
 C25(H25), C36(H36), C38(H38), C43(H43), C44(H44), C45(H45), C5(H5A), C4(H4A),
 C3(H3A), C8(H8A), C13(H13), C18(H18), C67(H67), C16(H16), C33(H33), C48(H48),
 C53(H53), C58(H58), C57(H57), C56(H56)
6.d Fitted pentagon refined as free rotating group:
 N12(C29,C30,N13,C31), C10(C9,N4,C11,N5), C52(N20,C49,C50,N21)
6.e Fitted hexagon refined as free rotating group:
 N9(C22,C23,C24,C25,C26), N16(C35,C36,C37,C38,C39), N17(C42,C43,C44,C45,C46),
 C6(C5,C4,C3,C2,N1), C19(C18,C67,C16,C15,N8), C59(C58,C57,C56,C55,N24)
6.f Tetrahedral OH refined with riding coordinates:
 O11(H11)
6.g Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C27(H27A,H27B,
 H27C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C),
 C65(H65A,H65B,H65C), C62(H62A,H62B,H62C), C17(H17A,H17B,H17C), C64(H64A,H64B,
 H64C)
6.h Idealised tetrahedral OH refined as rotating group:
 O10(H10), O12(H12), O9(H9)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.25384(5) 0.73025(4) 0.29175(4) 0.0299(3) Uani 1 1 d D . . . .
Dy2 Dy 0.53331(5) 0.62195(4) 0.18605(4) 0.0251(3) Uani 1 1 d D . . . .
Dy3 Dy 0.71304(5) 0.41082(4) 0.40462(4) 0.0283(3) Uani 1 1 d D . . . .
O1 O 0.2197(6) 0.5572(5) 0.6669(5) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.1735 0.5460 0.6498 0.064 Uiso 1 1 calc R U . . .
O2 O 0.2384(7) 0.7271(5) 0.1786(5) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.2211 0.6925 0.1569 0.074 Uiso 1 1 calc R U . . .
O3 O 0.2068(6) 0.7842(5) 0.3650(5) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.2359 0.8064 0.3981 0.063 Uiso 1 1 calc DR U . . .
O4 O 0.6352(6) 0.6318(5) 0.1538(5) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.6651 0.6621 0.1728 0.057 Uiso 1 1 calc R U . . .
O5 O 0.4627(6) 0.6543(5) 0.0856(5) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.4565 0.6329 0.0468 0.054 Uiso 1 1 calc DR U . . .
O6 O 0.7785(5) 0.3260(5) 0.3987(5) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.7659 0.3024 0.3614 0.059 Uiso 1 1 calc DR U . . .
O7 O 0.6147(8) 0.4454(6) 0.4449(6) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.5985 0.4176 0.4734 0.096 Uiso 1 1 d R U . . .
H7B H 0.5713 0.4499 0.4109 0.096 Uiso 1 1 d R U . . .
O8 O 0.1699(6) 0.8056(5) 0.2362(6) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.1828 0.8438 0.2503 0.069 Uiso 1 1 calc DR U . . .
N2 N 0.3965(7) 0.6914(6) 0.6771(6) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.3638(7) 0.6750(6) 0.6153(6) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.3455(7) 0.7832(6) 0.3698(6) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.3705(7) 0.8339(6) 0.3527(6) 0.035(3) Uani 1 1 d . . . . .
N9 N 0.1408(4) 0.6953(4) 0.2985(4) 0.033(3) Uani 1 1 d G . . . .
C22 C 0.1054(5) 0.7278(4) 0.3339(4) 0.041(5) Uani 1 1 d G . . . .
C23 C 0.0422(5) 0.7090(5) 0.3405(5) 0.038(4) Uani 1 1 d G . . . .
H23 H 0.0180 0.7312 0.3647 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0143(4) 0.6578(5) 0.3116(5) 0.044(5) Uani 1 1 d G . . . .
H24 H -0.0289 0.6449 0.3160 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0497(5) 0.6253(4) 0.2761(5) 0.040(4) Uani 1 1 d G . . . .
H25 H 0.0307 0.5902 0.2564 0.047 Uiso 1 1 calc DR U . . .
C26 C 0.1129(5) 0.6440(4) 0.2696(4) 0.030(4) Uani 1 1 d G . . . .
N10 N 0.1524(7) 0.6128(6) 0.2388(7) 0.038(3) Uani 1 1 d . . . . .
N11 N 0.2194(6) 0.6318(6) 0.2488(6) 0.030(3) Uani 1 1 d . . . . .
N12 N 0.3511(4) 0.6732(4) 0.2727(5) 0.028(3) Uani 1 1 d G . . . .
C29 C 0.3289(4) 0.6220(4) 0.2372(5) 0.035(4) Uani 1 1 d G . . . .
C30 C 0.3833(5) 0.6015(3) 0.2124(5) 0.029(4) Uani 1 1 d G . . . .
N13 N 0.4393(4) 0.6401(4) 0.2326(4) 0.026(3) Uani 1 1 d G . . . .
C31 C 0.4194(4) 0.6844(3) 0.2698(5) 0.032(4) Uani 1 1 d G . . . .
N14 N 0.4443(7) 0.5464(5) 0.1573(5) 0.025(3) Uani 1 1 d . . . . .
N15 N 0.4517(6) 0.4985(6) 0.1205(6) 0.031(3) Uani 1 1 d . . . . .
N16 N 0.5531(4) 0.5435(3) 0.1149(4) 0.033(3) Uani 1 1 d G . . . .
C35 C 0.5089(4) 0.4968(4) 0.0995(4) 0.026(4) Uani 1 1 d G . . . .
C36 C 0.5243(5) 0.4514(3) 0.0632(5) 0.029(4) Uani 1 1 d G U . . .
H36 H 0.4940 0.4194 0.0526 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5840(5) 0.4527(4) 0.0423(5) 0.040(4) Uani 1 1 d G . . . .
C38 C 0.6283(4) 0.4995(4) 0.0577(5) 0.037(4) Uani 1 1 d G . . . .
H38 H 0.6691 0.5004 0.0434 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6129(4) 0.5449(3) 0.0940(5) 0.031(4) Uani 1 1 d G . . . .
N17 N 0.5309(5) 0.7279(3) 0.1754(4) 0.033(3) Uani 1 1 d G . . . .
C42 C 0.4821(5) 0.7508(4) 0.1237(4) 0.035(4) Uani 1 1 d G . . . .
C43 C 0.4833(5) 0.8092(4) 0.1092(4) 0.042(4) Uani 1 1 d G . . . .
H43 H 0.4500 0.8248 0.0739 0.050 Uiso 1 1 calc R U . . .
C44 C 0.5332(6) 0.8449(3) 0.1465(5) 0.052(5) Uani 1 1 d G . . . .
H44 H 0.5340 0.8849 0.1366 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5819(5) 0.8221(4) 0.1982(5) 0.041(4) Uani 1 1 d G . . . .
H45 H 0.6160 0.8465 0.2237 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5808(5) 0.7636(4) 0.2127(4) 0.030(4) Uani 1 1 d G . . . .
N18 N 0.6223(7) 0.7384(5) 0.2650(6) 0.031(3) Uani 1 1 d . . . . .
N19 N 0.6149(7) 0.6792(5) 0.2707(6) 0.030(3) Uani 1 1 d . . . . .
N22 N 0.7655(7) 0.5081(6) 0.4425(6) 0.033(3) Uani 1 1 d . . . . .
N23 N 0.8253(7) 0.5110(6) 0.4917(6) 0.032(3) Uani 1 1 d . . . . .
C1 C 0.2475(10) 0.5550(8) 0.7327(8) 0.042(4) Uani 1 1 d . . . . .
H1A H 0.2704 0.5173 0.7442 0.050 Uiso 1 1 calc R U . . .
H1B H 0.2105 0.5582 0.7551 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3736(5) 0.6696(4) 0.7249(4) 0.038(4) Uani 1 1 d G . . . .
C5 C 0.3955(6) 0.6871(5) 0.7887(4) 0.052(5) Uani 1 1 d G . . . .
H5A H 0.4293 0.7164 0.8005 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3681(7) 0.6617(5) 0.8352(3) 0.063(6) Uani 1 1 d G . . . .
H4A H 0.3831 0.6736 0.8788 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3187(7) 0.6188(5) 0.8179(4) 0.050(5) Uani 1 1 d G . . . .
H3A H 0.2999 0.6015 0.8497 0.060 Uiso 1 1 calc R U . . .
C2 C 0.2968(5) 0.6013(4) 0.7542(4) 0.035(4) Uani 1 1 d G . . . .
N1 N 0.3242(5) 0.6267(4) 0.7076(3) 0.031(3) Uani 1 1 d G . . . .
C7 C 0.4366(11) 0.7467(9) 0.6872(9) 0.060(6) Uani 1 1 d . . . . .
H7C H 0.4674 0.7477 0.6585 0.090 Uiso 1 1 calc DR U . . .
H7D H 0.4635 0.7490 0.7320 0.090 Uiso 1 1 calc R U . . .
H7E H 0.4051 0.7796 0.6777 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3711(10) 0.7066(7) 0.5669(7) 0.036(4) Uani 1 1 d . . . . .
H8A H 0.3999 0.7396 0.5735 0.044 Uiso 1 1 calc DR U . . .
C12 C 0.2220(10) 0.5888(8) 0.4003(8) 0.044(5) Uani 1 1 d . . . . .
H12A H 0.2351 0.5534 0.4254 0.067 Uiso 1 1 calc R U . . .
H12B H 0.2272 0.5830 0.3566 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1743 0.5982 0.3984 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3319(5) 0.7145(4) 0.4444(4) 0.028(4) Uani 1 1 d G . . . .
C9 C 0.3349(5) 0.6900(4) 0.5057(3) 0.032(4) Uani 1 1 d G . . . .
N4 N 0.2927(6) 0.6401(4) 0.4962(3) 0.036(3) Uani 1 1 d G . . . .
C11 C 0.2637(5) 0.6337(4) 0.4292(4) 0.036(4) Uani 1 1 d G . . . .
N5 N 0.2879(5) 0.6797(4) 0.3972(3) 0.026(3) Uani 1 1 d G . . . .
C13 C 0.3619(9) 0.7646(7) 0.4289(8) 0.035(4) Uani 1 1 d . . . . .
H13 H 0.3942 0.7852 0.4611 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4147(10) 0.8703(9) 0.4018(9) 0.052(5) Uani 1 1 d . . . . .
H14A H 0.3990 0.8690 0.4413 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4128 0.9103 0.3862 0.078 Uiso 1 1 calc R U . . .
H14C H 0.4618 0.8562 0.4106 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3020(5) 0.8136(5) 0.1831(4) 0.042(5) Uani 1 1 d G . . . .
C18 C 0.3342(7) 0.8573(5) 0.1574(4) 0.062(6) Uani 1 1 d G . . . .
H18 H 0.3252 0.8618 0.1121 0.074 Uiso 1 1 calc R U . . .
C67 C 0.3795(7) 0.8943(5) 0.1980(6) 0.063(6) Uani 1 1 d G . . . .
H67 H 0.4015 0.9242 0.1804 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3926(6) 0.8877(4) 0.2643(5) 0.051(5) Uani 1 1 d G . . . .
H16 H 0.4236 0.9131 0.2920 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3604(5) 0.8440(4) 0.2900(3) 0.034(4) Uani 1 1 d G . . . .
N8 N 0.3151(5) 0.8070(4) 0.2494(4) 0.036(3) Uani 1 1 d G . . . .
C20 C 0.2532(11) 0.7732(9) 0.1416(9) 0.053(5) Uani 1 1 d . . . . .
H20A H 0.2105 0.7940 0.1209 0.063 Uiso 1 1 calc R U . . .
H20B H 0.2732 0.7580 0.1073 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1347(9) 0.7830(9) 0.3591(8) 0.045(5) Uani 1 1 d . . . . .
H21A H 0.1124 0.8144 0.3300 0.054 Uiso 1 1 calc R U . . .
H21B H 0.1258 0.7898 0.4018 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1316(10) 0.5583(10) 0.2087(9) 0.057(6) Uani 1 1 d . . . . .
H27A H 0.1394 0.5581 0.1655 0.085 Uiso 1 1 calc R U . . .
H27B H 0.0829 0.5522 0.2056 0.085 Uiso 1 1 calc DR U . . .
H27C H 0.1583 0.5273 0.2344 0.085 Uiso 1 1 calc R U . . .
C28 C 0.2621(8) 0.5998(7) 0.2277(7) 0.028(4) Uani 1 1 d . . . . .
C32 C 0.4616(8) 0.7280(7) 0.2999(8) 0.034(4) Uani 1 1 d . . . . .
H32A H 0.4565 0.7617 0.2714 0.051 Uiso 1 1 calc R U . . .
H32B H 0.5092 0.7147 0.3102 0.051 Uiso 1 1 calc R U . . .
H32C H 0.4494 0.7387 0.3397 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3881(9) 0.5534(7) 0.1740(7) 0.034(4) Uani 1 1 d . . . . .
H33 H 0.3512 0.5270 0.1608 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4012(10) 0.4531(8) 0.1087(9) 0.046(5) Uani 1 1 d . . . . .
H34A H 0.4039 0.4318 0.1487 0.069 Uiso 1 1 calc R U . . .
H34B H 0.4100 0.4266 0.0760 0.069 Uiso 1 1 calc R U . . .
H34C H 0.3555 0.4700 0.0934 0.069 Uiso 1 1 calc R U . . .
C40 C 0.6559(10) 0.5966(8) 0.1087(9) 0.046(5) Uani 1 1 d . . . . .
H40A H 0.7042 0.5849 0.1261 0.055 Uiso 1 1 calc R U . . .
H40B H 0.6528 0.6188 0.0687 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4299(10) 0.7098(7) 0.0888(8) 0.042(4) Uani 1 1 d . . . . .
H41A H 0.3933 0.7055 0.1116 0.050 Uiso 1 1 calc R U . . .
H41B H 0.4091 0.7243 0.0449 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6754(9) 0.7685(7) 0.3097(9) 0.044(5) Uani 1 1 d . . . . .
H47A H 0.6735 0.7590 0.3537 0.066 Uiso 1 1 calc R U . . .
H47B H 0.6693 0.8103 0.3028 0.066 Uiso 1 1 calc R U . . .
H47C H 0.7199 0.7570 0.3034 0.066 Uiso 1 1 calc R U . . .
C48 C 0.6540(8) 0.6501(7) 0.3165(7) 0.028(4) Uani 1 1 d . . . . .
H48 H 0.6888 0.6690 0.3480 0.034 Uiso 1 1 calc R U . . .
C51 C 0.5479(9) 0.4606(7) 0.2641(7) 0.033(4) Uani 1 1 d . . . . .
H51A H 0.5019 0.4772 0.2509 0.049 Uiso 1 1 calc R U . . .
H51B H 0.5488 0.4300 0.2959 0.049 Uiso 1 1 calc R U . . .
H51C H 0.5602 0.4443 0.2264 0.049 Uiso 1 1 calc R U . . .
C52 C 0.5944(5) 0.5035(3) 0.2911(4) 0.028(4) Uani 1 1 d G . . . .
N20 N 0.5906(4) 0.5632(4) 0.2753(4) 0.029(3) Uani 1 1 d G . . . .
C49 C 0.6450(5) 0.5919(3) 0.3193(5) 0.034(4) Uani 1 1 d G . . . .
C50 C 0.6824(4) 0.5498(4) 0.3622(4) 0.029(4) Uani 1 1 d G . . . .
N21 N 0.6511(5) 0.4953(3) 0.3448(4) 0.030(3) Uani 1 1 d G . . . .
C53 C 0.7388(8) 0.5550(7) 0.4134(8) 0.033(4) Uani 1 1 d . . . . .
H53 H 0.7578 0.5918 0.4271 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8542(10) 0.5666(8) 0.5140(11) 0.057(6) Uani 1 1 d . . . . .
H54A H 0.8742 0.5840 0.4813 0.085 Uiso 1 1 calc R U . . .
H54B H 0.8899 0.5617 0.5540 0.085 Uiso 1 1 calc R U . . .
H54C H 0.8183 0.5920 0.5217 0.085 Uiso 1 1 calc R U . . .
C59 C 0.8715(5) 0.3617(3) 0.4783(5) 0.032(4) Uani 1 1 d G . . . .
C58 C 0.9393(5) 0.3609(4) 0.5138(5) 0.040(4) Uani 1 1 d G U . . .
H58 H 0.9646 0.3259 0.5187 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9701(4) 0.4114(5) 0.5423(5) 0.043(5) Uani 1 1 d G . . . .
H57 H 1.0164 0.4108 0.5665 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9331(5) 0.4626(4) 0.5351(5) 0.038(4) Uani 1 1 d G . . . .
H56 H 0.9541 0.4971 0.5546 0.045 Uiso 1 1 calc R U . . .
C55 C 0.8653(5) 0.4634(3) 0.4996(5) 0.034(4) Uani 1 1 d G . . . .
N24 N 0.8345(4) 0.4130(4) 0.4712(4) 0.034(3) Uani 1 1 d G . . . .
C60 C 0.8355(10) 0.3098(8) 0.4492(8) 0.044(5) Uani 1 1 d . . . . .
H60A H 0.8667 0.2850 0.4320 0.053 Uiso 1 1 calc R U . . .
H60B H 0.8198 0.2874 0.4820 0.053 Uiso 1 1 calc R U . . .
C61 C 0.1059(11) 0.8028(12) 0.1872(13) 0.081(8) Uani 1 1 d . . . . .
H61A H 0.1116 0.8205 0.1475 0.121 Uiso 1 1 calc R U . . .
H61B H 0.0705 0.8236 0.2020 0.121 Uiso 1 1 calc R U . . .
H61C H 0.0922 0.7623 0.1790 0.121 Uiso 1 1 calc R U . . .
Br6 Br 0.52313(15) 0.98596(11) 0.21236(14) 0.0493(11) Uani 0.718(7) 1 d . . P A
1
Br6A Br 0.5977(11) 1.0119(7) 0.1533(6) 0.209(11) Uani 0.282(7) 1 d . U P A 2
Br3 Br 0.77761(16) 0.70964(10) 0.47141(11) 0.0794(8) Uani 1 1 d . . . . .
Br5 Br 0.53564(12) 0.69116(8) -0.01751(9) 0.0497(5) Uani 1 1 d . . . . .
Br1 Br 0.2180(3) 0.9348(2) 0.2840(3) 0.069(2) Uiso 0.610(18) 1 d D . P B 1
Br2 Br 0.50311(14) 0.83147(14) 0.56996(13) 0.0831(8) Uani 1 1 d . . . . .
Br4 Br 0.75821(10) 0.71327(8) 0.18435(10) 0.0490(5) Uani 1 1 d . . . . .
C66 C 0.2955(8) 1.0064(6) 0.4497(7) 0.034(3) Uani 1 1 d D U . . .
H66A H 0.2744 1.0453 0.4426 0.041 Uiso 1 1 calc R U . . .
H66B H 0.3447 1.0118 0.4702 0.041 Uiso 1 1 calc R U . . .
O10 O 0.6273(9) 0.9215(7) 0.3290(8) 0.081(5) Uani 1 1 d . . . . .
H10 H 0.6649 0.9330 0.3522 0.122 Uiso 1 1 calc DR U . . .
C63 C 0.5895(16) 0.8934(12) 0.3681(16) 0.107(11) Uani 1 1 d . . . . .
H63A H 0.5501 0.8734 0.3405 0.160 Uiso 1 1 calc R U . . .
H63B H 0.5734 0.9222 0.3943 0.160 Uiso 1 1 calc R U . . .
H63C H 0.6189 0.8654 0.3963 0.160 Uiso 1 1 calc R U . . .
O12 O 0.2557(9) 0.8601(6) 0.4536(6) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.2661 0.8953 0.4550 0.097 Uiso 1 1 calc R U . . .
C65 C 0.2652(16) 0.8391(11) 0.5158(12) 0.092(9) Uani 1 1 d . . . . .
H65A H 0.2541 0.7978 0.5142 0.138 Uiso 1 1 calc R U . . .
H65B H 0.2352 0.8600 0.5374 0.138 Uiso 1 1 calc R U . . .
H65C H 0.3129 0.8448 0.5395 0.138 Uiso 1 1 calc R U . . .
O9 O 0.7230(11) 0.8341(8) 0.4935(9) 0.098(6) Uani 1 1 d . . . . .
H9 H 0.7071 0.8451 0.5240 0.146 Uiso 1 1 calc R U . . .
C62 C 0.7769(16) 0.8715(15) 0.488(2) 0.143(16) Uani 1 1 d . . . . .
H62A H 0.7579 0.9049 0.4616 0.215 Uiso 1 1 calc R U . . .
H62B H 0.8083 0.8507 0.4680 0.215 Uiso 1 1 calc R U . . .
H62C H 0.8016 0.8847 0.5310 0.215 Uiso 1 1 calc R U . . .
O14 O 0.554(2) 0.7167(17) 0.4820(18) 0.232(16) Uani 1 1 d . U . . .
O11 O 0.6831(12) 1.0219(10) 0.3875(12) 0.135(8) Uani 1 1 d D . . . .
H11 H 0.6715 1.0025 0.4161 0.202 Uiso 1 1 calc DR U . . .
O15 O 0.499(2) 0.532(2) 0.388(2) 0.264(19) Uani 1 1 d . U . . .
O13 O 0.1667(8) 0.6543(7) 0.0965(6) 0.071(4) Uani 1 1 d . . . . .
C17 C 0.2889(7) 0.9805(6) 0.3911(5) 0.034(3) Uani 1 1 d D U . . .
H17A H 0.3280 0.9549 0.3932 0.051 Uiso 1 1 calc R U . . .
H17B H 0.2875 1.0102 0.3583 0.051 Uiso 1 1 calc R U . . .
H17C H 0.2465 0.9579 0.3800 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6288(18) 1.0620(16) 0.359(2) 0.159(16) Uani 1 1 d D U . . .
H64A H 0.5998 1.0449 0.3194 0.238 Uiso 1 1 calc R U . . .
H64B H 0.6487 1.0981 0.3480 0.238 Uiso 1 1 calc R U . . .
H64C H 0.6011 1.0700 0.3892 0.238 Uiso 1 1 calc R U . . .
O16 O 0.9053(17) 0.6977(15) 0.4114(17) 0.192(12) Uani 1 1 d . U . . .
O67 O 0.2647(11) 0.9749(10) 0.4947(9) 0.132(8) Uani 1 1 d D U . . .
O18 O 0.5000 1.0000 0.5000 0.23(2) Uani 1 2 d S U P . .
Br1A Br 0.1965(7) 0.9389(4) 0.2520(8) 0.099(4) Uiso 0.390(18) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 O3 136.1(4) . . ?
O2 Dy1 O8 68.7(4) . . ?
O2 Dy1 N6 126.1(4) . . ?
O2 Dy1 N9 99.6(4) . . ?
O2 Dy1 N11 68.9(4) . . ?
O2 Dy1 N12 73.7(4) . . ?
O2 Dy1 N5 148.6(4) . . ?
O2 Dy1 N8 65.9(4) . . ?
O3 Dy1 O8 67.5(4) . . ?
O3 Dy1 N6 69.5(4) . . ?
O3 Dy1 N9 66.6(4) . . ?
O3 Dy1 N11 127.0(4) . . ?
O3 Dy1 N12 148.2(4) . . ?
O3 Dy1 N5 73.1(4) . . ?
O3 Dy1 N8 100.8(4) . . ?
N6 Dy1 O8 106.1(4) . . ?
N6 Dy1 N11 142.4(4) . . ?
N6 Dy1 N12 83.5(4) . . ?
N6 Dy1 N5 68.2(4) . . ?
N9 Dy1 O8 74.4(4) . . ?
N9 Dy1 N6 131.8(4) . . ?
N9 Dy1 N11 62.9(4) . . ?
N9 Dy1 N12 128.3(3) . . ?
N9 Dy1 N5 80.8(3) . . ?
N9 Dy1 N8 144.9(3) . . ?
N11 Dy1 O8 111.5(4) . . ?
N12 Dy1 O8 139.2(4) . . ?
N12 Dy1 N11 67.2(4) . . ?
N12 Dy1 N5 81.5(3) . . ?
N5 Dy1 O8 139.2(4) . . ?
N5 Dy1 N11 84.0(4) . . ?
N8 Dy1 O8 70.6(4) . . ?
N8 Dy1 N6 62.4(4) . . ?
N8 Dy1 N11 129.9(4) . . ?
N8 Dy1 N12 80.2(3) . . ?
N8 Dy1 N5 128.7(3) . . ?
O4 Dy2 O5 94.1(4) . . ?
O4 Dy2 N13 162.7(3) . . ?
O4 Dy2 N14 129.3(4) . . ?
O4 Dy2 N16 66.2(3) . . ?
O4 Dy2 N17 82.8(4) . . ?
O4 Dy2 N19 72.4(4) . . ?
O4 Dy2 N20 90.5(4) . . ?
O5 Dy2 N13 88.1(4) . . ?
O5 Dy2 N14 76.4(4) . . ?
O5 Dy2 N16 79.9(3) . . ?
O5 Dy2 N17 67.1(3) . . ?
O5 Dy2 N19 128.6(4) . . ?
O5 Dy2 N20 163.6(3) . . ?
N13 Dy2 N14 67.9(3) . . ?
N13 Dy2 N16 131.0(3) . . ?
N13 Dy2 N17 82.2(3) . . ?
N13 Dy2 N19 92.9(4) . . ?
N14 Dy2 N19 149.3(4) . . ?
N16 Dy2 N14 63.1(3) . . ?
N16 Dy2 N19 131.2(4) . . ?
N17 Dy2 N14 133.2(4) . . ?
N17 Dy2 N16 132.6(3) . . ?
N17 Dy2 N19 62.3(4) . . ?
N20 Dy2 N13 92.3(3) . . ?
N20 Dy2 N14 88.5(4) . . ?
N20 Dy2 N16 87.6(3) . . ?
N20 Dy2 N17 129.3(3) . . ?
N20 Dy2 N19 67.8(3) . . ?
O1 Dy3 O7 138.7(4) 3_666 . ?
O1 Dy3 N3 124.2(4) 3_666 3_666 ?
O1 Dy3 N22 71.1(4) 3_666 . ?
O1 Dy3 N1 64.6(19) 3_666 3_666 ?
O1 Dy3 N4 148.8(10) 3_666 3_666 ?
O1 Dy3 N21 73.8(4) 3_666 . ?
O1 Dy3 N24 74.3(3) 3_666 . ?
O6 Dy3 O1 79.0(4) . 3_666 ?
O6 Dy3 O7 141.6(4) . . ?
O6 Dy3 N3 70.4(4) . 3_666 ?
O6 Dy3 N22 123.7(4) . . ?
O6 Dy3 N1 72(2) . 3_666 ?
O6 Dy3 N4 78.5(7) . 3_666 ?
O6 Dy3 N21 145.9(4) . . ?
O6 Dy3 N24 64.6(3) . . ?
O7 Dy3 N22 84.8(5) . . ?
O7 Dy3 N1 112.0(17) . 3_666 ?
O7 Dy3 N21 65.6(4) . . ?
O7 Dy3 N24 123.2(4) . . ?
N3 Dy3 O7 78.3(5) 3_666 . ?
N3 Dy3 N22 162.9(4) 3_666 . ?
N3 Dy3 N1 62(2) 3_666 3_666 ?
N3 Dy3 N21 109.0(4) 3_666 . ?
N3 Dy3 N24 126.2(4) 3_666 . ?
N1 Dy3 N22 128(2) 3_666 . ?
N1 Dy3 N24 124.8(17) 3_666 . ?
N4 Dy3 O7 68.7(5) 3_666 . ?
N4 Dy3 N3 67(2) 3_666 3_666 ?
N4 Dy3 N22 104.7(19) 3_666 . ?
N4 Dy3 N1 127(3) 3_666 3_666 ?
N4 Dy3 N21 133.9(5) 3_666 . ?
N4 Dy3 N24 76.7(16) 3_666 . ?
N21 Dy3 N22 65.5(4) . . ?
N21 Dy3 N1 78(2) . 3_666 ?
N21 Dy3 N24 124.7(3) . . ?
N24 Dy3 N22 61.9(4) . . ?
Dy3 O1 H1 119.5 3_666 . ?
C1 O1 Dy3 120.9(10) . 3_666 ?
C1 O1 H1 119.5 . . ?
Dy1 O2 H2 117.8 . . ?
C20 O2 Dy1 124.4(11) . . ?
C20 O2 H2 117.8 . . ?
Dy1 O3 H3 120.1 . . ?
C21 O3 Dy1 119.9(9) . . ?
C21 O3 H3 120.1 . . ?
Dy2 O4 H4 117.1 . . ?
C40 O4 Dy2 125.7(10) . . ?
C40 O4 H4 117.1 . . ?
Dy2 O5 H5 122.9 . . ?
C41 O5 Dy2 114.1(9) . . ?
C41 O5 H5 122.9 . . ?
Dy3 O6 H6 119.0 . . ?
C60 O6 Dy3 122.1(9) . . ?
C60 O6 H6 119.0 . . ?
Dy3 O7 H7A 115.0 . . ?
Dy3 O7 H7B 114.3 . . ?
H7A O7 H7B 98.8 . . ?
Dy1 O8 H8 113.4 . . ?
C61 O8 Dy1 133.3(12) . . ?
C61 O8 H8 113.4 . . ?
N3 N2 C7 118.9(13) . . ?
C6 N2 N3 117.7(12) . . ?
C6 N2 C7 119.5(12) . . ?
N2 N3 Dy3 120.8(10) . 3_666 ?
C8 N3 Dy3 120.0(11) . 3_666 ?
C8 N3 N2 119.2(14) . . ?
N7 N6 Dy1 120.4(10) . . ?
C13 N6 Dy1 117.3(11) . . ?
C13 N6 N7 121.8(14) . . ?
N6 N7 C14 120.1(13) . . ?
C15 N7 N6 116.9(12) . . ?
C15 N7 C14 122.4(13) . . ?
C22 N9 Dy1 117.9(5) . . ?
C22 N9 C26 120.0 . . ?
C26 N9 Dy1 122.1(5) . . ?
N9 C22 C21 117.5(9) . . ?
C23 C22 N9 120.0 . . ?
C23 C22 C21 122.3(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 N9 120.0 . . ?
N10 C26 N9 116.6(9) . . ?
N10 C26 C25 123.3(9) . . ?
C26 N10 N11 115.2(12) . . ?
C26 N10 C27 123.0(13) . . ?
N11 N10 C27 120.8(14) . . ?
N10 N11 Dy1 121.1(9) . . ?
C28 N11 Dy1 120.1(11) . . ?
C28 N11 N10 118.3(13) . . ?
C29 N12 Dy1 112.0(5) . . ?
C29 N12 C31 108.0 . . ?
C31 N12 Dy1 136.7(5) . . ?
N12 C29 C30 108.0 . . ?
C28 C29 N12 123.0(9) . . ?
C28 C29 C30 128.9(9) . . ?
N13 C30 C29 108.0 . . ?
C33 C30 C29 131.3(10) . . ?
C33 C30 N13 120.6(10) . . ?
C30 N13 Dy2 114.6(5) . . ?
C30 N13 C31 108.0 . . ?
C31 N13 Dy2 136.8(5) . . ?
N12 C31 N13 108.0 . . ?
C32 C31 N12 127.5(9) . . ?
C32 C31 N13 124.4(9) . . ?
N15 N14 Dy2 121.8(9) . . ?
C33 N14 Dy2 118.7(10) . . ?
C33 N14 N15 119.3(13) . . ?
N14 N15 C34 120.4(12) . . ?
C35 N15 N14 116.2(11) . . ?
C35 N15 C34 123.3(12) . . ?
C35 N16 Dy2 121.6(4) . . ?
C35 N16 C39 120.0 . . ?
C39 N16 Dy2 118.2(4) . . ?
N15 C35 N16 116.9(8) . . ?
N15 C35 C36 123.1(8) . . ?
N16 C35 C36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
N16 C39 C40 117.7(9) . . ?
C38 C39 N16 120.0 . . ?
C38 C39 C40 122.2(9) . . ?
C42 N17 Dy2 116.5(4) . . ?
C42 N17 C46 120.0 . . ?
C46 N17 Dy2 122.9(4) . . ?
N17 C42 C43 120.0 . . ?
N17 C42 C41 115.7(9) . . ?
C43 C42 C41 124.2(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 N17 120.0 . . ?
N18 C46 N17 115.5(8) . . ?
N18 C46 C45 124.2(8) . . ?
C46 N18 N19 116.2(12) . . ?
C46 N18 C47 123.5(12) . . ?
N19 N18 C47 120.0(13) . . ?
N18 N19 Dy2 121.6(9) . . ?
C48 N19 Dy2 116.3(10) . . ?
C48 N19 N18 121.8(13) . . ?
N23 N22 Dy3 120.0(9) . . ?
C53 N22 Dy3 119.9(11) . . ?
C53 N22 N23 120.0(13) . . ?
N22 N23 C54 119.8(13) . . ?
C55 N23 N22 115.7(11) . . ?
C55 N23 C54 120.3(12) . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
O1 C1 C2 111.4(13) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C6 C5 124.5(8) . . ?
N2 C6 N1 115.5(8) . . ?
C5 C6 N1 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C2 C1 123.3(9) . . ?
N1 C2 C1 116.6(9) . . ?
N1 C2 C3 120.0 . . ?
C6 N1 Dy3 121.9(4) . 3_666 ?
C2 N1 Dy3 118.0(4) . 3_666 ?
C2 N1 C6 120.0 . . ?
N2 C7 H7C 109.5 . . ?
N2 C7 H7D 109.5 . . ?
N2 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
N3 C8 H8A 121.3 . . ?
N3 C8 C9 117.3(15) . . ?
C9 C8 H8A 121.3 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C9 C10 N5 108.0 . . ?
C13 C10 C9 129.7(9) . . ?
C13 C10 N5 122.3(9) . . ?
C8 C9 C10 131.0(9) . . ?
C8 C9 N4 121.0(9) . . ?
N4 C9 C10 108.0 . . ?
C9 N4 Dy3 115.0(5) . 3_666 ?
C9 N4 C11 108.0 . . ?
C11 N4 Dy3 137.0(5) . 3_666 ?
C12 C11 N4 125.6(9) . . ?
C12 C11 N5 126.3(9) . . ?
N5 C11 N4 108.0 . . ?
C10 N5 Dy1 111.4(5) . . ?
C11 N5 Dy1 138.0(5) . . ?
C11 N5 C10 108.0 . . ?
N6 C13 C10 119.5(14) . . ?
N6 C13 H13 120.3 . . ?
C10 C13 H13 120.3 . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 N8 120.0 . . ?
C18 C19 C20 121.8(9) . . ?
N8 C19 C20 118.2(9) . . ?
C19 C18 H18 120.0 . . ?
C67 C18 C19 120.0 . . ?
C67 C18 H18 120.0 . . ?
C18 C67 H67 120.0 . . ?
C18 C67 C16 120.0 . . ?
C16 C67 H67 120.0 . . ?
C67 C16 H16 120.0 . . ?
C67 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
N7 C15 C16 124.3(9) . . ?
N7 C15 N8 115.7(9) . . ?
C16 C15 N8 120.0 . . ?
C19 N8 Dy1 118.3(5) . . ?
C15 N8 Dy1 121.7(5) . . ?
C15 N8 C19 120.0 . . ?
O2 C20 C19 109.9(14) . . ?
O2 C20 H20A 109.7 . . ?
O2 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O3 C21 C22 111.0(13) . . ?
O3 C21 H21A 109.4 . . ?
O3 C21 H21B 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N10 C27 H27A 109.5 . . ?
N10 C27 H27B 109.5 . . ?
N10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 C28 C29 115.9(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33 121.3 . . ?
N14 C33 C30 117.5(14) . . ?
N14 C33 H33 121.3 . . ?
N15 C34 H34A 109.5 . . ?
N15 C34 H34B 109.5 . . ?
N15 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C40 C39 110.9(12) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
O5 C41 C42 108.3(13) . . ?
O5 C41 H41A 110.0 . . ?
O5 C41 H41B 110.0 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
N18 C47 H47A 109.5 . . ?
N18 C47 H47B 109.5 . . ?
N18 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N19 C48 H48 120.4 . . ?
N19 C48 C49 119.3(14) . . ?
C49 C48 H48 120.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 N20 127.3(9) . . ?
C51 C52 N21 124.4(9) . . ?
N20 C52 N21 108.0 . . ?
C52 N20 Dy2 136.7(5) . . ?
C52 N20 C49 108.0 . . ?
C49 N20 Dy2 113.9(5) . . ?
C48 C49 N20 121.4(9) . . ?
C48 C49 C50 130.6(9) . . ?
N20 C49 C50 108.0 . . ?
N21 C50 C49 108.0 . . ?
C53 C50 C49 131.2(9) . . ?
C53 C50 N21 120.8(9) . . ?
C52 N21 Dy3 136.2(5) . . ?
C50 N21 Dy3 115.4(5) . . ?
C50 N21 C52 108.0 . . ?
N22 C53 C50 118.2(14) . . ?
N22 C53 H53 120.9 . . ?
C50 C53 H53 120.9 . . ?
N23 C54 H54A 109.5 . . ?
N23 C54 H54B 109.5 . . ?
N23 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 C59 N24 120.0 . . ?
C58 C59 C60 122.7(9) . . ?
N24 C59 C60 117.3(9) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
N23 C55 C56 123.8(8) . . ?
N23 C55 N24 116.2(8) . . ?
N24 C55 C56 120.0 . . ?
C59 N24 Dy3 117.9(4) . . ?
C55 N24 Dy3 122.1(4) . . ?
C55 N24 C59 120.0 . . ?
O6 C60 C59 109.3(13) . . ?
O6 C60 H60A 109.8 . . ?
O6 C60 H60B 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
O8 C61 H61A 109.5 . . ?
O8 C61 H61B 109.5 . . ?
O8 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H66A C66 H66B 107.5 . . ?
C17 C66 H66A 108.4 . . ?
C17 C66 H66B 108.4 . . ?
C17 C66 O67 115.4(14) . . ?
O67 C66 H66A 108.4 . . ?
O67 C66 H66B 108.4 . . ?
C63 O10 H10 109.5 . . ?
O10 C63 H63A 109.5 . . ?
O10 C63 H63B 109.5 . . ?
O10 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 O12 H12 109.5 . . ?
O12 C65 H65A 109.5 . . ?
O12 C65 H65B 109.5 . . ?
O12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 O9 H9 109.5 . . ?
O9 C62 H62A 109.5 . . ?
O9 C62 H62B 109.5 . . ?
O9 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 O11 H11 109.5 . . ?
C66 C17 H17A 109.5 . . ?
C66 C17 H17B 109.5 . . ?
C66 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O11 C64 H64A 109.5 . . ?
O11 C64 H64B 109.5 . . ?
O11 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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 O2 2.372(11) . ?
Dy1 O3 2.388(9) . ?
Dy1 O8 2.514(10) . ?
Dy1 N6 2.485(13) . ?
Dy1 N9 2.463(7) . ?
Dy1 N11 2.492(13) . ?
Dy1 N12 2.487(7) . ?
Dy1 N5 2.487(7) . ?
Dy1 N8 2.466(7) . ?
Dy2 O4 2.344(11) . ?
Dy2 O5 2.389(9) . ?
Dy2 N13 2.398(6) . ?
Dy2 N14 2.473(13) . ?
Dy2 N16 2.470(6) . ?
Dy2 N17 2.463(6) . ?
Dy2 N19 2.505(13) . ?
Dy2 N20 2.397(6) . ?
Dy3 O1 2.411(11) 3_666 ?
Dy3 O6 2.388(10) . ?
Dy3 O7 2.491(13) . ?
Dy3 N3 2.490(14) 3_666 ?
Dy3 N22 2.533(13) . ?
Dy3 N1 2.50(7) 3_666 ?
Dy3 N4 2.46(8) 3_666 ?
Dy3 N21 2.495(6) . ?
Dy3 N24 2.511(7) . ?
O1 Dy3 2.411(11) 3_666 ?
O1 H1 0.9500 . ?
O1 C1 1.383(19) . ?
O2 H2 0.9500 . ?
O2 C20 1.41(2) . ?
O3 H3 0.9500 . ?
O3 C21 1.43(2) . ?
O4 H4 0.9500 . ?
O4 C40 1.407(19) . ?
O5 H5 0.9500 . ?
O5 C41 1.45(2) . ?
O6 H6 0.9500 . ?
O6 C60 1.42(2) . ?
O7 H7A 0.9990 . ?
O7 H7B 0.9953 . ?
O8 H8 0.9500 . ?
O8 C61 1.45(2) . ?
N2 N3 1.380(18) . ?
N2 C6 1.328(15) . ?
N2 C7 1.50(2) . ?
N3 Dy3 2.490(14) 3_666 ?
N3 C8 1.31(2) . ?
N6 N7 1.364(18) . ?
N6 C13 1.30(2) . ?
N7 C14 1.47(2) . ?
N7 C15 1.332(15) . ?
N9 C22 1.3900 . ?
N9 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C21 1.46(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 N10 1.364(15) . ?
N10 N11 1.387(18) . ?
N10 C27 1.43(2) . ?
N11 C28 1.302(19) . ?
N12 C29 1.4200 . ?
N12 C31 1.4200 . ?
C29 C30 1.4200 . ?
C29 C28 1.410(18) . ?
C30 N13 1.4200 . ?
C30 C33 1.405(17) . ?
N13 C31 1.4200 . ?
C31 C32 1.374(16) . ?
N14 N15 1.392(17) . ?
N14 C33 1.28(2) . ?
N15 C35 1.342(14) . ?
N15 C34 1.44(2) . ?
N16 C35 1.3900 . ?
N16 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C40 1.467(18) . ?
N17 C42 1.3900 . ?
N17 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C41 1.476(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 N18 1.353(14) . ?
N18 N19 1.387(17) . ?
N18 C47 1.43(2) . ?
N19 C48 1.29(2) . ?
N22 N23 1.393(17) . ?
N22 C53 1.30(2) . ?
N23 C54 1.44(2) . ?
N23 C55 1.352(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.456(18) . ?
C6 C5 1.3900 . ?
C6 N1 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C2 1.3900 . ?
C2 N1 1.3900 . ?
N1 Dy3 2.495(6) 3_666 ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C8 H8A 0.9500 . ?
C8 C9 1.389(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C11 1.381(18) . ?
C10 C9 1.4200 . ?
C10 N5 1.4200 . ?
C10 C13 1.388(18) . ?
C9 N4 1.4200 . ?
N4 Dy3 2.463(6) 3_666 ?
N4 C11 1.4200 . ?
C11 N5 1.4200 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 C18 1.3900 . ?
C19 N8 1.3900 . ?
C19 C20 1.48(2) . ?
C18 H18 0.9500 . ?
C18 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 N8 1.3900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.364(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.390(17) . ?
C52 N20 1.4200 . ?
C52 N21 1.4200 . ?
N20 C49 1.4200 . ?
C49 C50 1.4200 . ?
C50 N21 1.4200 . ?
C50 C53 1.375(18) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C59 C58 1.3900 . ?
C59 N24 1.3900 . ?
C59 C60 1.46(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 N24 1.3900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C17 1.372(14) . ?
C66 O67 1.468(15) . ?
O10 H10 0.8400 . ?
O10 C63 1.43(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O12 H12 0.8400 . ?
O12 C65 1.39(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O9 H9 0.8400 . ?
O9 C62 1.42(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C64 1.451(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C20 C19 21(2) . . . . ?
Dy1 O3 C21 C22 31.3(17) . . . . ?
Dy1 N6 N7 C14 168.4(12) . . . . ?
Dy1 N6 N7 C15 -20.2(17) . . . . ?
Dy1 N6 C13 C10 4.8(19) . . . . ?
Dy1 N9 C22 C23 -178.4(6) . . . . ?
Dy1 N9 C22 C21 6.0(11) . . . . ?
Dy1 N9 C26 C25 178.3(6) . . . . ?
Dy1 N9 C26 N10 2.1(10) . . . . ?
Dy1 N11 C28 C29 6.3(17) . . . . ?
Dy1 N12 C29 C30 163.0(6) . . . . ?
Dy1 N12 C29 C28 -14.0(11) . . . . ?
Dy1 N12 C31 N13 -156.8(9) . . . . ?
Dy1 N12 C31 C32 26.6(15) . . . . ?
Dy2 O4 C40 C39 -12(2) . . . . ?
Dy2 O5 C41 C42 48.5(14) . . . . ?
Dy2 N13 C31 N12 170.2(8) . . . . ?
Dy2 N13 C31 C32 -13.0(14) . . . . ?
Dy2 N14 N15 C35 -2.3(16) . . . . ?
Dy2 N14 N15 C34 175.3(12) . . . . ?
Dy2 N14 C33 C30 -5.3(17) . . . . ?
Dy2 N16 C35 N15 5.5(10) . . . . ?
Dy2 N16 C35 C36 -175.2(6) . . . . ?
Dy2 N16 C39 C38 175.4(6) . . . . ?
Dy2 N16 C39 C40 -7.8(12) . . . . ?
Dy2 N17 C42 C43 -171.4(6) . . . . ?
Dy2 N17 C42 C41 11.0(11) . . . . ?
Dy2 N17 C46 C45 170.8(7) . . . . ?
Dy2 N17 C46 N18 -14.5(10) . . . . ?
Dy2 N19 C48 C49 -5.6(18) . . . . ?
Dy2 N20 C49 C48 11.8(12) . . . . ?
Dy2 N20 C49 C50 -168.9(7) . . . . ?
Dy3 O1 C1 C2 34.1(19) 3_666 . . . ?
Dy3 O6 C60 C59 -35.5(17) . . . . ?
Dy3 N3 C8 C9 0(2) 3_666 . . . ?
Dy3 N22 N23 C54 -178.8(13) . . . . ?
Dy3 N22 N23 C55 24.3(16) . . . . ?
Dy3 N22 C53 C50 -0.2(19) . . . . ?
Dy3 N4 C11 C12 -4.2(16) 3_666 . . . ?
Dy3 N4 C11 N5 178.9(9) 3_666 . . . ?
O1 C1 C2 C3 162.5(11) . . . . ?
O1 C1 C2 N1 -20.3(19) . . . . ?
N2 N3 C8 C9 -177.3(14) . . . . ?
N2 C6 C5 C4 179.7(13) . . . . ?
N2 C6 N1 Dy3 3.8(11) . . . 3_666 ?
N2 C6 N1 C2 -179.7(12) . . . . ?
N3 N2 C6 C5 -171.9(10) . . . . ?
N3 N2 C6 N1 7.7(17) . . . . ?
N3 C8 C9 C10 -179.8(11) . . . . ?
N3 C8 C9 N4 -1(2) . . . . ?
N6 N7 C15 C16 -167.8(10) . . . . ?
N6 N7 C15 N8 11.2(16) . . . . ?
N7 N6 C13 C10 176.2(13) . . . . ?
N7 C15 N8 Dy1 2.6(11) . . . . ?
N7 C15 N8 C19 -179.1(12) . . . . ?
N9 C22 C23 C24 0.0 . . . . ?
N9 C22 C21 O3 -23.2(16) . . . . ?
N9 C26 N10 N11 9.5(16) . . . . ?
N9 C26 N10 C27 177.9(14) . . . . ?
C22 N9 C26 C25 0.0 . . . . ?
C22 N9 C26 N10 -176.2(11) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C22 C21 O3 161.2(9) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 N9 0.0 . . . . ?
C24 C25 C26 N10 176.0(12) . . . . ?
C25 C26 N10 N11 -166.6(9) . . . . ?
C25 C26 N10 C27 2(2) . . . . ?
C26 N9 C22 C23 0.0 . . . . ?
C26 N9 C22 C21 -175.6(12) . . . . ?
C26 N10 N11 Dy1 -17.1(17) . . . . ?
C26 N10 N11 C28 171.4(13) . . . . ?
N10 N11 C28 C29 178.0(12) . . . . ?
N12 C29 C30 N13 0.0 . . . . ?
N12 C29 C30 C33 -179.3(14) . . . . ?
N12 C29 C28 N11 5.7(18) . . . . ?
C29 N12 C31 N13 0.0 . . . . ?
C29 N12 C31 C32 -176.7(14) . . . . ?
C29 C30 N13 Dy2 -172.7(6) . . . . ?
C29 C30 N13 C31 0.0 . . . . ?
C29 C30 C33 N14 178.2(10) . . . . ?
C30 C29 C28 N11 -170.7(10) . . . . ?
C30 N13 C31 N12 0.0 . . . . ?
C30 N13 C31 C32 176.8(13) . . . . ?
N13 C30 C33 N14 -1.0(18) . . . . ?
C31 N12 C29 C30 0.0 . . . . ?
C31 N12 C29 C28 -177.1(12) . . . . ?
N14 N15 C35 N16 -2.0(15) . . . . ?
N14 N15 C35 C36 178.8(9) . . . . ?
N15 N14 C33 C30 178.5(12) . . . . ?
N15 C35 C36 C37 179.2(11) . . . . ?
N16 C35 C36 C37 0.0 . . . . ?
N16 C39 C40 O4 12.2(19) . . . . ?
C35 N16 C39 C38 0.0 . . . . ?
C35 N16 C39 C40 176.8(13) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 N16 0.0 . . . . ?
C37 C38 C39 C40 -176.6(13) . . . . ?
C38 C39 C40 O4 -171.1(10) . . . . ?
C39 N16 C35 N15 -179.2(11) . . . . ?
C39 N16 C35 C36 0.0 . . . . ?
N17 C42 C43 C44 0.0 . . . . ?
N17 C42 C41 O5 -38.1(15) . . . . ?
N17 C46 N18 N19 7.1(15) . . . . ?
N17 C46 N18 C47 -178.5(13) . . . . ?
C42 N17 C46 C45 0.0 . . . . ?
C42 N17 C46 N18 174.6(11) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C42 C41 O5 144.4(9) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 N17 0.0 . . . . ?
C44 C45 C46 N18 -174.2(12) . . . . ?
C45 C46 N18 N19 -178.5(9) . . . . ?
C45 C46 N18 C47 -4.1(19) . . . . ?
C46 N17 C42 C43 0.0 . . . . ?
C46 N17 C42 C41 -177.7(12) . . . . ?
C46 N18 N19 Dy2 2.8(17) . . . . ?
C46 N18 N19 C48 176.1(13) . . . . ?
N18 N19 C48 C49 -179.2(13) . . . . ?
N19 C48 C49 N20 -4.1(19) . . . . ?
N19 C48 C49 C50 176.8(11) . . . . ?
N22 N23 C55 C56 164.5(9) . . . . ?
N22 N23 C55 N24 -17.2(15) . . . . ?
N23 N22 C53 C50 175.7(13) . . . . ?
N23 C55 N24 Dy3 2.7(10) . . . . ?
N23 C55 N24 C59 -178.4(11) . . . . ?
C1 C2 N1 Dy3 -0.7(12) . . . 3_666 ?
C1 C2 N1 C6 -177.4(13) . . . . ?
C6 N2 N3 Dy3 -16.0(18) . . . 3_666 ?
C6 N2 N3 C8 160.9(15) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 N1 Dy3 -176.5(7) . . . 3_666 ?
C5 C6 N1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 177.2(13) . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C3 C2 N1 Dy3 176.7(7) . . . 3_666 ?
C3 C2 N1 C6 0.0 . . . . ?
N1 C6 C5 C4 0.0 . . . . ?
C7 N2 N3 Dy3 -173.9(13) . . . 3_666 ?
C7 N2 N3 C8 3(2) . . . . ?
C7 N2 C6 C5 -14(2) . . . . ?
C7 N2 C6 N1 165.5(13) . . . . ?
C8 C9 N4 Dy3 1.7(13) . . . 3_666 ?
C8 C9 N4 C11 -179.1(14) . . . . ?
C12 C11 N5 Dy1 24.0(16) . . . . ?
C12 C11 N5 C10 -176.9(15) . . . . ?
C10 C9 N4 Dy3 -179.2(7) . . . 3_666 ?
C10 C9 N4 C11 0.0 . . . . ?
C9 C10 N5 Dy1 165.2(6) . . . . ?
C9 C10 N5 C11 0.0 . . . . ?
C9 C10 C13 N6 -171.2(11) . . . . ?
C9 N4 C11 C12 176.9(15) . . . . ?
C9 N4 C11 N5 0.0 . . . . ?
N4 C11 N5 Dy1 -159.2(9) . . . . ?
N4 C11 N5 C10 0.0 . . . . ?
N5 C10 C9 C8 178.9(15) . . . . ?
N5 C10 C9 N4 0.0 . . . . ?
N5 C10 C13 N6 5(2) . . . . ?
C13 N6 N7 C14 -3(2) . . . . ?
C13 N6 N7 C15 168.6(14) . . . . ?
C13 C10 C9 C8 -4.1(18) . . . . ?
C13 C10 C9 N4 177.0(14) . . . . ?
C13 C10 N5 Dy1 -12.0(12) . . . . ?
C13 C10 N5 C11 -177.3(13) . . . . ?
C14 N7 C15 C16 3(2) . . . . ?
C14 N7 C15 N8 -177.6(13) . . . . ?
C19 C18 C67 C16 0.0 . . . . ?
C18 C19 N8 Dy1 178.4(7) . . . . ?
C18 C19 N8 C15 0.0 . . . . ?
C18 C19 C20 O2 168.7(10) . . . . ?
C18 C67 C16 C15 0.0 . . . . ?
C67 C16 C15 N7 179.0(13) . . . . ?
C67 C16 C15 N8 0.0 . . . . ?
C16 C15 N8 Dy1 -178.3(7) . . . . ?
C16 C15 N8 C19 0.0 . . . . ?
N8 C19 C18 C67 0.0 . . . . ?
N8 C19 C20 O2 -11.4(19) . . . . ?
C20 C19 C18 C67 179.8(14) . . . . ?
C20 C19 N8 Dy1 -1.5(13) . . . . ?
C20 C19 N8 C15 -179.8(13) . . . . ?
C21 C22 C23 C24 175.4(12) . . . . ?
C27 N10 N11 Dy1 174.3(13) . . . . ?
C27 N10 N11 C28 3(2) . . . . ?
C28 C29 C30 N13 176.8(13) . . . . ?
C28 C29 C30 C33 -2.4(16) . . . . ?
C33 C30 N13 Dy2 6.7(11) . . . . ?
C33 C30 N13 C31 179.4(12) . . . . ?
C33 N14 N15 C35 173.7(13) . . . . ?
C33 N14 N15 C34 -9(2) . . . . ?
C34 N15 C35 N16 -179.5(13) . . . . ?
C34 N15 C35 C36 1.3(19) . . . . ?
C41 C42 C43 C44 177.4(13) . . . . ?
C47 N18 N19 Dy2 -171.8(12) . . . . ?
C47 N18 N19 C48 1(2) . . . . ?
C48 C49 C50 N21 179.2(14) . . . . ?
C48 C49 C50 C53 -0.3(17) . . . . ?
C51 C52 N20 Dy2 -20.9(15) . . . . ?
C51 C52 N20 C49 173.9(14) . . . . ?
C51 C52 N21 Dy3 13.9(15) . . . . ?
C51 C52 N21 C50 -174.1(14) . . . . ?
C52 N20 C49 C48 -179.3(13) . . . . ?
C52 N20 C49 C50 0.0 . . . . ?
N20 C52 N21 Dy3 -171.9(9) . . . . ?
N20 C52 N21 C50 0.0 . . . . ?
N20 C49 C50 N21 0.0 . . . . ?
N20 C49 C50 C53 -179.5(15) . . . . ?
C49 C50 N21 Dy3 173.8(7) . . . . ?
C49 C50 N21 C52 0.0 . . . . ?
C49 C50 C53 N22 -175.9(11) . . . . ?
N21 C52 N20 Dy2 165.2(9) . . . . ?
N21 C52 N20 C49 0.0 . . . . ?
N21 C50 C53 N22 5(2) . . . . ?
C53 N22 N23 C54 5(2) . . . . ?
C53 N22 N23 C55 -151.6(14) . . . . ?
C53 C50 N21 Dy3 -6.6(12) . . . . ?
C53 C50 N21 C52 179.6(13) . . . . ?
C54 N23 C55 C56 7.8(19) . . . . ?
C54 N23 C55 N24 -173.9(14) . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C59 N24 Dy3 179.0(6) . . . . ?
C58 C59 N24 C55 0.0 . . . . ?
C58 C59 C60 O6 -159.2(9) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C56 C55 N23 178.2(12) . . . . ?
C57 C56 C55 N24 0.0 . . . . ?
C56 C55 N24 Dy3 -178.9(6) . . . . ?
C56 C55 N24 C59 0.0 . . . . ?
N24 C59 C58 C57 0.0 . . . . ?
N24 C59 C60 O6 23.0(16) . . . . ?
C60 C59 C58 C57 -177.8(12) . . . . ?
C60 C59 N24 Dy3 -3.2(11) . . . . ?
C60 C59 N24 C55 177.9(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 306.7 49.8 ?
2 0.006 0.495 0.135 8.7 1.3 ?
3 -0.006 0.505 0.865 8.7 1.3 ?
4 0.197 0.391 0.722 35.2 5.1 ?
5 0.500 0.500 0.500 306.7 49.8 ?
6 0.303 0.891 0.778 35.2 6.3 ?
7 0.494 -0.005 0.365 8.7 1.3 ?
8 0.506 0.005 0.635 8.7 1.3 ?
9 0.697 0.109 0.222 35.2 5.4 ?
10 0.803 0.609 0.278 35.2 6.6 ?
