#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:44:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704900.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_7704900
loop_
_publ_author_name
'Ke, Hongshan'
'Yang, Yongsheng'
'Wei, Wen'
'Jiang, Youdong'
'Zhang, Yi-Quan'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Synergistic effect of mixed ligands on the anisotropy axis of two
 dinuclear dysprosium complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10594
_journal_page_last               10602
_journal_paper_doi               10.1039/d0dt02139c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C82 H98 Dy2 N4 O14, 1.5(C H4 O)'
_chemical_formula_sum            'C83.5 H104 Dy2 N4 O15.5'
_chemical_formula_weight         1736.70
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   40.7539(19)
_cell_length_b                   40.7539(19)
_cell_length_c                   20.1854(9)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.466
_cell_measurement_theta_min      2.293
_cell_volume                     33526(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            121120
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.710
_diffrn_reflns_theta_min         2.235
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0700 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8389. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       plate
_exptl_crystal_F_000             14224
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15945
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²+330.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11138
_reflns_number_total             15945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02139c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Yellow' was changed
to 'yellow' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704900--7704901.cif.

 Adding full bibliography for 7704900--7704901.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C83.50 H104 Dy2 N4 O15.50'
_cod_database_code               7704900
_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   0.838
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13A
 0.87 with sigma of 0.01
 O14-H14
 0.87 with sigma of 0.01
 C81-H13A
 1.90048 with sigma of 0.02
 Dy2-H13A
 3.061865 with sigma of 0.02
 C82-H14
 1.890791 with sigma of 0.02
 Dy1-H14
 3.044039 with sigma of 0.02
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C33-C35 \\sim C33-C35A
 with sigma of 0.02
 C33-C36 \\sim C33-C36A
 with sigma of 0.02
 O3AA-C1AA \\sim O0AA-C3AA
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1AA \\sim O0AA \\sim O3AA \\sim C3AA: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33, C34, C34A, C36A, C35A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1AA, O3AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O0AA, C3AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(O1AA)=Sof(H1AA)=1-FVAR(1)
 Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(O3AA)=Sof(H3AD)=0.5*(1-FVAR(2))
 Sof(O0AA)=Sof(H0AG)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=0.5*FVAR(2)
 Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(O2AA)=Sof(H2AA)=FVAR(1)
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(2)
6.a Riding coordinates:
 C0AA(H0AD,H0AE,H0AF), C0AA(H0AA,H0AB,H0AC), C3AA(H3AA,H3AB,H3AC)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C22(H22), C23(H23),
 C24(H24), C27(H27), C30(H30), C31(H31), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C53(H53), C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C75(H75)
6.c Tetrahedral OH refined with riding coordinates:
 O1AA(H1AA), O2AA(H2AA), O0AA(H0AG), O3AA(H3AD)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C34A(H34D,H34E,H34F), C36A(H36D,H36E,
 H36F), C35A(H35D,H35E,H35F), C1AA(H1AB,H1AC,H1AD)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
C1 C 0.79281(18) 0.6175(2) 0.2568(3) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.779764 0.599313 0.239178 0.086 Uiso 1 1 calc GR . . . .
H1B H 0.812442 0.620551 0.229481 0.086 Uiso 1 1 calc GR . . . .
H1C H 0.779672 0.637663 0.256214 0.086 Uiso 1 1 calc GR . . . .
C2 C 0.73271(17) 0.6028(2) 0.4719(4) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.717061 0.600591 0.506499 0.068 Uiso 1 1 calc R . . . .
C3 C 0.72268(19) 0.6012(2) 0.4074(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.700108 0.598056 0.397440 0.074 Uiso 1 1 calc R . . . .
C4 C 0.74560(17) 0.6041(2) 0.3558(3) 0.0533(19) Uani 1 1 d . . . . .
H4 H 0.738675 0.603043 0.310928 0.064 Uiso 1 1 calc R . . . .
C5 C 0.77773(16) 0.60841(16) 0.3708(3) 0.0395(15) Uani 1 1 d . . . . .
C6 C 0.78944(16) 0.61179(16) 0.4376(3) 0.0401(15) Uani 1 1 d . . . . .
C7 C 0.76617(16) 0.60771(17) 0.4876(3) 0.0431(16) Uani 1 1 d . . . . .
C8 C 0.77558(17) 0.60781(17) 0.5561(3) 0.0439(17) Uani 1 1 d . . . . .
C9 C 0.7748(2) 0.5938(2) 0.7749(4) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.766497 0.589545 0.818011 0.083 Uiso 1 1 calc R . . . .
C10 C 0.7535(2) 0.5908(2) 0.7224(4) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.731386 0.584098 0.727837 0.094 Uiso 1 1 calc R . . . .
C11 C 0.7669(2) 0.5985(2) 0.6607(3) 0.054(2) Uani 1 1 d . . . . .
C12 C 0.79898(18) 0.60735(18) 0.6530(3) 0.0466(17) Uani 1 1 d . . . . .
C13 C 0.8204(2) 0.60957(16) 0.7063(3) 0.0483(18) Uani 1 1 d . . . . .
H13 H 0.842699 0.615567 0.700379 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8076(2) 0.60255(18) 0.7695(3) 0.0502(19) Uani 1 1 d . . . . .
C15 C 0.8291(2) 0.6074(2) 0.8303(3) 0.063(2) Uani 1 1 d . . . . .
C16 C 0.8654(2) 0.6062(2) 0.8158(4) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.871313 0.624456 0.786575 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.870721 0.585364 0.793973 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.877707 0.607921 0.857317 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.8213(3) 0.6412(3) 0.8588(5) 0.104(4) Uani 1 1 d . . . . .
H17A H 0.822923 0.657730 0.823651 0.156 Uiso 1 1 calc GR . . . .
H17B H 0.836906 0.646420 0.894129 0.156 Uiso 1 1 calc GR . . . .
H17C H 0.798949 0.641169 0.876799 0.156 Uiso 1 1 calc GR . . . .
C18 C 0.8217(3) 0.5810(3) 0.8836(4) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.839204 0.581165 0.917037 0.136 Uiso 1 1 calc GR . . . .
H18B H 0.820673 0.559380 0.862711 0.136 Uiso 1 1 calc GR . . . .
H18C H 0.800694 0.585948 0.904914 0.136 Uiso 1 1 calc GR . . . .
C19 C 0.88414(19) 0.72669(17) 0.5420(3) 0.0522(19) Uani 1 1 d . . . . .
H19A H 0.901591 0.729039 0.575098 0.078 Uiso 1 1 calc GR . . . .
H19B H 0.862726 0.728624 0.563796 0.078 Uiso 1 1 calc GR . . . .
H19C H 0.886343 0.743943 0.508521 0.078 Uiso 1 1 calc GR . . . .
C20 C 0.91319(15) 0.65969(16) 0.4377(3) 0.0351(14) Uani 1 1 d . . . . .
C21 C 0.91454(15) 0.68935(16) 0.4736(3) 0.0366(15) Uani 1 1 d . . . . .
C22 C 0.94124(17) 0.70980(16) 0.4694(3) 0.0430(16) Uani 1 1 d . . . . .
H22 H 0.941461 0.730043 0.492776 0.052 Uiso 1 1 calc R . . . .
C23 C 0.96789(18) 0.70062(17) 0.4309(3) 0.0490(18) Uani 1 1 d . . . . .
H23 H 0.986364 0.714777 0.428246 0.059 Uiso 1 1 calc R . . . .
C24 C 0.96819(16) 0.67201(16) 0.3969(3) 0.0422(16) Uani 1 1 d . . . . .
H24 H 0.986803 0.666013 0.371290 0.051 Uiso 1 1 calc R . . . .
C25 C 0.94028(16) 0.65092(16) 0.3999(3) 0.0377(15) Uani 1 1 d . . . . .
C26 C 0.94113(16) 0.61891(16) 0.3685(3) 0.0369(15) Uani 1 1 d . . . . .
C27 C 0.92360(17) 0.53630(16) 0.3333(3) 0.0428(16) Uani 1 1 d . . . . .
H27 H 0.901983 0.530242 0.345976 0.051 Uiso 1 1 calc R . . . .
C28 C 0.93424(16) 0.56840(16) 0.3399(3) 0.0390(15) Uani 1 1 d . . . . .
C29 C 0.96562(17) 0.57690(16) 0.3225(3) 0.0418(16) Uani 1 1 d . . . . .
C30 C 0.98790(18) 0.55542(18) 0.2957(3) 0.0519(18) Uani 1 1 d . . . . .
H30 H 1.009409 0.561907 0.283213 0.062 Uiso 1 1 calc R . . . .
C31 C 0.97669(18) 0.52366(18) 0.2884(4) 0.0550(19) Uani 1 1 d . . . . .
H31 H 0.991079 0.507994 0.269148 0.066 Uiso 1 1 calc R . . . .
C32 C 0.94519(18) 0.51310(17) 0.3076(3) 0.0483(17) Uani 1 1 d . . . . .
C33 C 0.9353(2) 0.47714(18) 0.3044(4) 0.0629(19) Uani 1 1 d D U . . .
C34 C 0.9042(4) 0.4736(3) 0.2590(8) 0.085(4) Uani 0.725(18) 1 d D U P A 1
H34A H 0.886592 0.487633 0.276032 0.128 Uiso 0.725(18) 1 calc GR . P A 1
H34B H 0.896912 0.450702 0.258942 0.128 Uiso 0.725(18) 1 calc GR . P A 1
H34C H 0.909744 0.480298 0.213731 0.128 Uiso 0.725(18) 1 calc GR . P A 1
C35 C 0.9593(5) 0.4538(5) 0.2747(11) 0.118(7) Uani 0.725(18) 1 d D U P A 1
H35A H 0.967022 0.462487 0.232147 0.176 Uiso 0.725(18) 1 calc GR . P A 1
H35B H 0.948692 0.432526 0.267602 0.176 Uiso 0.725(18) 1 calc GR . P A 1
H35C H 0.977988 0.451116 0.304730 0.176 Uiso 0.725(18) 1 calc GR . P A 1
C36 C 0.9235(5) 0.4651(3) 0.3714(6) 0.091(5) Uani 0.725(18) 1 d D U P A 1
H36A H 0.941828 0.465104 0.402770 0.137 Uiso 0.725(18) 1 calc GR . P A 1
H36B H 0.914781 0.442797 0.367057 0.137 Uiso 0.725(18) 1 calc GR . P A 1
H36C H 0.906134 0.479697 0.387805 0.137 Uiso 0.725(18) 1 calc GR . P A 1
C37 C 0.7855(2) 0.5243(2) 0.5287(4) 0.064(2) Uani 1 1 d . . . . .
H37A H 0.763905 0.527828 0.508384 0.096 Uiso 1 1 calc GR . . . .
H37B H 0.786894 0.536874 0.570009 0.096 Uiso 1 1 calc GR . . . .
H37C H 0.788362 0.500914 0.538295 0.096 Uiso 1 1 calc GR . . . .
C38 C 0.83066(17) 0.53955(16) 0.3763(3) 0.0413(16) Uani 1 1 d . . . . .
C39 C 0.80934(17) 0.52299(17) 0.4205(3) 0.0438(16) Uani 1 1 d . . . . .
C40 C 0.79022(18) 0.49700(18) 0.4006(4) 0.0510(18) Uani 1 1 d . . . . .
H40 H 0.776443 0.486099 0.431514 0.061 Uiso 1 1 calc R . . . .
C41 C 0.79117(19) 0.48673(17) 0.3345(4) 0.0522(19) Uani 1 1 d . . . . .
H41 H 0.778258 0.468577 0.320682 0.063 Uiso 1 1 calc R . . . .
C42 C 0.81073(18) 0.50282(16) 0.2896(4) 0.0487(18) Uani 1 1 d . . . . .
H42 H 0.811266 0.495627 0.244893 0.058 Uiso 1 1 calc R . . . .
C43 C 0.82995(16) 0.52979(16) 0.3091(3) 0.0403(15) Uani 1 1 d . . . . .
C44 C 0.84919(17) 0.54641(16) 0.2593(3) 0.0419(16) Uani 1 1 d . . . . .
H44 H 0.850965 0.536030 0.217328 0.050 Uiso 1 1 calc R . . . .
C45 C 0.90081(18) 0.56656(18) 0.1698(3) 0.0479(18) Uani 1 1 d . . . . .
H45 H 0.897469 0.543496 0.170726 0.058 Uiso 1 1 calc R . . . .
C46 C 0.88495(17) 0.58646(17) 0.2158(3) 0.0442(17) Uani 1 1 d . . . . .
C47 C 0.89003(15) 0.62028(16) 0.2189(3) 0.0374(15) Uani 1 1 d . . . . .
C48 C 0.91059(17) 0.63473(17) 0.1697(3) 0.0423(16) Uani 1 1 d . . . . .
C49 C 0.91498(18) 0.67183(17) 0.1663(3) 0.0474(17) Uani 1 1 d . . . . .
C50 C 0.93033(19) 0.68496(18) 0.2308(4) 0.056(2) Uani 1 1 d . . . . .
H50A H 0.917375 0.677438 0.268772 0.084 Uiso 1 1 calc GR . . . .
H50B H 0.930533 0.709001 0.229795 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.952863 0.676796 0.234855 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.9375(2) 0.68297(19) 0.1092(4) 0.061(2) Uani 1 1 d . . . . .
H51A H 0.959187 0.672830 0.114304 0.091 Uiso 1 1 calc GR . . . .
H51B H 0.939774 0.706902 0.110146 0.091 Uiso 1 1 calc GR . . . .
H51C H 0.927947 0.676237 0.066761 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.88157(19) 0.68807(19) 0.1554(4) 0.057(2) Uani 1 1 d . . . . .
H52A H 0.872978 0.681759 0.111909 0.086 Uiso 1 1 calc GR . . . .
H52B H 0.884033 0.711972 0.157369 0.086 Uiso 1 1 calc GR . . . .
H52C H 0.866306 0.680888 0.190018 0.086 Uiso 1 1 calc GR . . . .
C53 C 0.92516(19) 0.61428(17) 0.1233(3) 0.0497(18) Uani 1 1 d . . . . .
H53 H 0.938431 0.624000 0.089967 0.060 Uiso 1 1 calc R . . . .
C54 C 0.92142(19) 0.58018(18) 0.1228(3) 0.0504(18) Uani 1 1 d . . . . .
C55 C 0.9405(2) 0.5591(2) 0.0719(4) 0.069(2) Uani 1 1 d . . . . .
C56 C 0.9330(3) 0.5226(2) 0.0790(5) 0.091(3) Uani 1 1 d . . . . .
H56A H 0.945126 0.510271 0.045153 0.137 Uiso 1 1 calc GR . . . .
H56B H 0.909432 0.518928 0.073200 0.137 Uiso 1 1 calc GR . . . .
H56C H 0.939716 0.515097 0.123072 0.137 Uiso 1 1 calc GR . . . .
C57 C 0.9304(3) 0.5703(2) 0.0022(4) 0.100(4) Uani 1 1 d . . . . .
H57A H 0.933429 0.594127 -0.001622 0.151 Uiso 1 1 calc GR . . . .
H57B H 0.907321 0.564858 -0.005498 0.151 Uiso 1 1 calc GR . . . .
H57C H 0.944091 0.559226 -0.030895 0.151 Uiso 1 1 calc GR . . . .
C58 C 0.9773(2) 0.5644(3) 0.0814(5) 0.096(3) Uani 1 1 d . . . . .
H58A H 0.983983 0.555413 0.124374 0.145 Uiso 1 1 calc GR . . . .
H58B H 0.982137 0.587904 0.080005 0.145 Uiso 1 1 calc GR . . . .
H58C H 0.989299 0.553173 0.045953 0.145 Uiso 1 1 calc GR . . . .
C59 C 0.7409(2) 0.6941(2) 0.3766(4) 0.076(3) Uani 1 1 d . . . . .
H59A H 0.723586 0.678148 0.386365 0.114 Uiso 1 1 calc GR . . . .
H59B H 0.748878 0.690685 0.331252 0.114 Uiso 1 1 calc GR . . . .
H59C H 0.732168 0.716369 0.380836 0.114 Uiso 1 1 calc GR . . . .
C60 C 0.78767(17) 0.68787(17) 0.5290(3) 0.0433(16) Uani 1 1 d . . . . .
C61 C 0.75967(17) 0.69197(17) 0.4875(3) 0.0453(17) Uani 1 1 d . . . . .
C62 C 0.72930(19) 0.6971(2) 0.5133(4) 0.067(2) Uani 1 1 d . . . . .
H62 H 0.710968 0.698988 0.484497 0.080 Uiso 1 1 calc R . . . .
C63 C 0.7248(2) 0.6996(3) 0.5815(4) 0.084(3) Uani 1 1 d . . . . .
H63 H 0.703493 0.703182 0.599170 0.101 Uiso 1 1 calc R . . . .
C64 C 0.7507(2) 0.6968(2) 0.6220(4) 0.072(3) Uani 1 1 d . . . . .
H64 H 0.747509 0.699317 0.668301 0.087 Uiso 1 1 calc R . . . .
C65 C 0.78274(18) 0.69025(19) 0.5982(3) 0.0506(18) Uani 1 1 d . . . . .
C66 C 0.8094(2) 0.68822(19) 0.6444(3) 0.055(2) Uani 1 1 d . . . . .
H66 H 0.805377 0.695641 0.688289 0.066 Uiso 1 1 calc R . . . .
C67 C 0.8653(2) 0.6997(2) 0.7314(4) 0.072(3) Uani 1 1 d . . . . .
H67 H 0.846678 0.712793 0.741751 0.086 Uiso 1 1 calc R . . . .
C68 C 0.86449(19) 0.67904(17) 0.6772(3) 0.0481(18) Uani 1 1 d . . . . .
C69 C 0.89104(17) 0.65865(17) 0.6612(3) 0.0431(17) Uani 1 1 d . . . . .
C70 C 0.92063(19) 0.66136(18) 0.6983(3) 0.0514(19) Uani 1 1 d . . . . .
C71 C 0.95053(18) 0.6409(2) 0.6799(3) 0.0538(19) Uani 1 1 d . . . . .
C72 C 0.9805(2) 0.6490(2) 0.7233(4) 0.073(3) Uani 1 1 d . . . . .
H72A H 0.984462 0.672662 0.722461 0.110 Uiso 1 1 calc GR . . . .
H72B H 0.999768 0.637411 0.706172 0.110 Uiso 1 1 calc GR . . . .
H72C H 0.976222 0.641941 0.768957 0.110 Uiso 1 1 calc GR . . . .
C73 C 0.94305(19) 0.60417(18) 0.6899(4) 0.057(2) Uani 1 1 d . . . . .
H73A H 0.939707 0.599742 0.737116 0.085 Uiso 1 1 calc GR . . . .
H73B H 0.961525 0.591072 0.673564 0.085 Uiso 1 1 calc GR . . . .
H73C H 0.923154 0.598338 0.665278 0.085 Uiso 1 1 calc GR . . . .
C74 C 0.96072(19) 0.6472(2) 0.6079(4) 0.066(2) Uani 1 1 d . . . . .
H74A H 0.942903 0.640591 0.578194 0.099 Uiso 1 1 calc GR . . . .
H74B H 0.980470 0.634462 0.597684 0.099 Uiso 1 1 calc GR . . . .
H74C H 0.965310 0.670625 0.601901 0.099 Uiso 1 1 calc GR . . . .
C75 C 0.9200(2) 0.68272(19) 0.7525(4) 0.065(2) Uani 1 1 d . . . . .
H75 H 0.939355 0.684420 0.778536 0.077 Uiso 1 1 calc R . . . .
C76 C 0.8933(2) 0.70152(19) 0.7710(4) 0.073(3) Uani 1 1 d . . . . .
C77 C 0.8944(3) 0.7233(3) 0.8340(4) 0.090(3) Uani 1 1 d . . . . .
C78 C 0.9027(3) 0.7021(3) 0.8940(4) 0.119(5) Uani 1 1 d . . . . .
H78A H 0.924572 0.692490 0.888164 0.178 Uiso 1 1 calc GR . . . .
H78B H 0.886440 0.684523 0.898149 0.178 Uiso 1 1 calc GR . . . .
H78C H 0.902465 0.715645 0.934076 0.178 Uiso 1 1 calc GR . . . .
C79 C 0.9184(4) 0.7490(3) 0.8233(6) 0.166(7) Uani 1 1 d . . . . .
H79A H 0.923216 0.759906 0.865534 0.249 Uiso 1 1 calc GR . . . .
H79B H 0.909584 0.765117 0.791931 0.249 Uiso 1 1 calc GR . . . .
H79C H 0.938560 0.739462 0.805350 0.249 Uiso 1 1 calc GR . . . .
C80 C 0.8598(3) 0.7386(3) 0.8503(5) 0.134(6) Uani 1 1 d . . . . .
H80A H 0.860609 0.749504 0.893533 0.201 Uiso 1 1 calc GR . . . .
H80B H 0.843247 0.721192 0.851234 0.201 Uiso 1 1 calc GR . . . .
H80C H 0.853999 0.754709 0.816093 0.201 Uiso 1 1 calc GR . . . .
C81 C 0.89818(17) 0.57201(18) 0.5252(3) 0.0493(18) Uani 1 1 d D . . . .
H81A H 0.903996 0.564421 0.480671 0.074 Uiso 1 1 calc GR . . . .
H81B H 0.899535 0.553608 0.556354 0.074 Uiso 1 1 calc GR . . . .
H81C H 0.913420 0.589314 0.538959 0.074 Uiso 1 1 calc GR . . . .
C82 C 0.8470(2) 0.70029(19) 0.3412(4) 0.072(3) Uani 1 1 d D . . . .
H82A H 0.861052 0.709634 0.375856 0.108 Uiso 1 1 calc GR . . . .
H82B H 0.828855 0.715339 0.331956 0.108 Uiso 1 1 calc GR . . . .
H82C H 0.859975 0.697025 0.300804 0.108 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.85916(2) 0.61376(2) 0.35938(2) 0.03458(9) Uani 1 1 d D . . . .
Dy2 Dy 0.85091(2) 0.64313(2) 0.53337(2) 0.03651(9) Uani 1 1 d D . . . .
N1 N 0.80393(14) 0.61360(14) 0.5840(2) 0.0412(13) Uani 1 1 d . . . . .
N2 N 0.91861(13) 0.59626(13) 0.3661(2) 0.0385(12) Uani 1 1 d . . . . .
N3 N 0.86406(13) 0.57382(13) 0.2665(2) 0.0387(13) Uani 1 1 d . . . . .
N4 N 0.83843(14) 0.67712(14) 0.6313(2) 0.0448(14) Uani 1 1 d . . . . .
O1 O 0.80239(10) 0.61027(11) 0.32365(19) 0.0407(11) Uani 1 1 d . . . . .
O2 O 0.82063(11) 0.61834(10) 0.44720(18) 0.0369(10) Uani 1 1 d . . . . .
O3 O 0.75157(12) 0.59812(14) 0.6001(2) 0.0580(14) Uani 1 1 d . . . . .
O4 O 0.88671(11) 0.69500(11) 0.5107(2) 0.0418(11) Uani 1 1 d . . . . .
O5 O 0.88644(10) 0.64131(11) 0.44317(19) 0.0376(10) Uani 1 1 d . . . . .
O6 O 0.97085(11) 0.60940(11) 0.3416(2) 0.0419(11) Uani 1 1 d . . . . .
O7 O 0.81061(12) 0.53500(12) 0.4841(2) 0.0510(12) Uani 1 1 d . . . . .
O8 O 0.84981(11) 0.56290(11) 0.3985(2) 0.0416(11) Uani 1 1 d . . . . .
O9 O 0.87581(11) 0.63754(11) 0.26682(19) 0.0408(11) Uani 1 1 d . . . . .
O10 O 0.76727(12) 0.68977(12) 0.4218(2) 0.0507(12) Uani 1 1 d . . . . .
O11 O 0.81625(11) 0.68246(11) 0.5020(2) 0.0400(10) Uani 1 1 d . . . . .
O12 O 0.88821(11) 0.63778(11) 0.6106(2) 0.0446(11) Uani 1 1 d . . . . .
O13 O 0.86549(11) 0.58466(10) 0.5247(2) 0.0404(10) Uani 1 1 d D . . . .
H13A H 0.8540(7) 0.5710(6) 0.500(2) 0.061 Uiso 1 1 d DR . . . .
O14 O 0.83440(12) 0.66978(11) 0.3628(2) 0.0445(11) Uani 1 1 d D . . . .
H14 H 0.8174(10) 0.6737(6) 0.388(3) 0.067 Uiso 1 1 d DR . . . .
C0AA C 0.8335(4) 0.5915(5) 0.0721(7) 0.149(6) Uani 1 1 d . . . . .
H0AD H 0.814570 0.591235 0.042090 0.224 Uiso 0.615(16) 1 d R . P B 2
H0AE H 0.826120 0.596955 0.116980 0.224 Uiso 0.615(16) 1 d R . P B 2
H0AF H 0.843930 0.569855 0.072240 0.224 Uiso 0.615(16) 1 d R . P B 2
H0AA H 0.849530 0.608305 0.059480 0.224 Uiso 0.385(16) 1 d R . P B 1
H0AB H 0.827320 0.594495 0.118620 0.224 Uiso 0.385(16) 1 d R . P B 1
H0AC H 0.813930 0.593575 0.044110 0.224 Uiso 0.385(16) 1 d R . P B 1
O1AA O 0.8557(5) 0.6147(4) 0.0509(11) 0.187(9) Uani 0.615(16) 1 d . . P B 2
H1AA H 0.873854 0.611472 0.069556 0.281 Uiso 0.615(16) 1 calc R . P B 2
O2AA O 0.8470(5) 0.5609(6) 0.0637(14) 0.153(12) Uani 0.385(16) 1 d . . P B 1
H2AA H 0.866078 0.562773 0.048345 0.230 Uiso 0.385(16) 1 calc R . P B 1
O0AA O 0.9947(9) 0.5384(15) 0.464(2) 0.136(11) Uani 0.193(8) 1 d D U P B 1
H0AG H 1.009196 0.528899 0.485928 0.204 Uiso 0.193(8) 1 calc R . P B 1
C3AA C 0.9662(11) 0.527(2) 0.478(3) 0.134(11) Uani 0.193(8) 1 d D U P B 1
H3AA H 0.962364 0.516924 0.522287 0.201 Uiso 0.193(8) 1 d R . P B 1
H3AB H 0.949164 0.542874 0.469037 0.201 Uiso 0.193(8) 1 d R . P B 1
H3AC H 0.965484 0.509224 0.444807 0.201 Uiso 0.193(8) 1 d R . P B 1
C34A C 0.8983(5) 0.4717(8) 0.310(2) 0.080(9) Uani 0.275(18) 1 d D U P A 2
H34D H 0.890211 0.481269 0.351117 0.119 Uiso 0.275(18) 1 calc GR . P A 2
H34E H 0.893615 0.448111 0.309207 0.119 Uiso 0.275(18) 1 calc GR . P A 2
H34F H 0.887289 0.482225 0.272079 0.119 Uiso 0.275(18) 1 calc GR . P A 2
C36A C 0.9528(11) 0.4617(7) 0.3649(17) 0.085(8) Uani 0.275(18) 1 d D U P A 2
H36D H 0.976583 0.464697 0.360484 0.127 Uiso 0.275(18) 1 calc GR . P A 2
H36E H 0.947767 0.438218 0.367015 0.127 Uiso 0.275(18) 1 calc GR . P A 2
H36F H 0.945224 0.472435 0.405572 0.127 Uiso 0.275(18) 1 calc GR . P A 2
C35A C 0.9520(11) 0.4623(10) 0.2451(17) 0.075(9) Uani 0.275(18) 1 d D U P A 2
H35D H 0.947616 0.475849 0.205931 0.113 Uiso 0.275(18) 1 calc GR . P A 2
H35E H 0.943622 0.440101 0.237732 0.113 Uiso 0.275(18) 1 calc GR . P A 2
H35F H 0.975724 0.461414 0.253003 0.113 Uiso 0.275(18) 1 calc GR . P A 2
C1AA C 1.0067(7) 0.5351(12) 0.5129(18) 0.133(11) Uani 0.307(8) 1 d D U P B 2
H1AB H 1.000522 0.512506 0.523771 0.200 Uiso 0.307(8) 1 calc GR . P B 2
H1AC H 1.014870 0.546123 0.552753 0.200 Uiso 0.307(8) 1 calc GR . P B 2
H1AD H 1.023875 0.534954 0.478953 0.200 Uiso 0.307(8) 1 calc GR . P B 2
O3AA O 0.9810(5) 0.5508(8) 0.4904(13) 0.130(10) Uani 0.307(8) 1 d D U P B 2
H3AD H 0.970230 0.538420 0.465308 0.196 Uiso 0.307(8) 1 calc R . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C7 120.6(7) . . ?
C7 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 122.9(6) . . ?
C4 C5 O1 123.6(6) . . ?
O1 C5 C6 113.5(5) . . ?
C7 C6 C5 116.2(6) . . ?
O2 C6 C5 118.6(5) . . ?
O2 C6 C7 125.1(6) . . ?
C2 C7 C8 118.4(6) . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 C8 121.0(6) . . ?
N1 C8 C7 130.7(6) . . ?
N1 C8 O3 113.6(6) . . ?
O3 C8 C7 115.5(6) . . ?
C10 C9 H9 117.6 . . ?
C10 C9 C14 124.8(7) . . ?
C14 C9 H9 117.6 . . ?
C9 C10 H10 122.5 . . ?
C9 C10 C11 115.0(8) . . ?
C11 C10 H10 122.5 . . ?
C12 C11 C10 122.3(7) . . ?
C12 C11 O3 109.6(6) . . ?
O3 C11 C10 128.1(8) . . ?
C11 C12 C13 122.0(6) . . ?
C11 C12 N1 107.1(6) . . ?
C13 C12 N1 130.9(7) . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.2(7) . . ?
C14 C13 H13 121.4 . . ?
C9 C14 C13 118.7(7) . . ?
C9 C14 C15 121.7(7) . . ?
C13 C14 C15 119.4(7) . . ?
C14 C15 C17 107.4(7) . . ?
C14 C15 C18 111.0(8) . . ?
C16 C15 C14 113.9(6) . . ?
C16 C15 C17 108.0(8) . . ?
C16 C15 C18 107.6(7) . . ?
C17 C15 C18 108.8(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
C25 C20 C21 118.1(6) . . ?
O5 C20 C21 118.2(5) . . ?
O5 C20 C25 123.6(6) . . ?
C22 C21 C20 121.3(6) . . ?
C22 C21 O4 125.7(6) . . ?
O4 C21 C20 113.0(5) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.2(6) . . ?
C20 C25 C26 119.4(6) . . ?
C24 C25 C26 120.3(6) . . ?
N2 C26 C25 129.5(6) . . ?
N2 C26 O6 113.9(5) . . ?
O6 C26 C25 116.4(6) . . ?
C28 C27 H27 120.7 . . ?
C28 C27 C32 118.7(7) . . ?
C32 C27 H27 120.7 . . ?
C27 C28 N2 131.1(6) . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 N2 108.4(6) . . ?
C28 C29 C30 123.8(6) . . ?
C28 C29 O6 108.2(6) . . ?
C30 C29 O6 127.8(6) . . ?
C29 C30 H30 122.5 . . ?
C29 C30 C31 114.9(7) . . ?
C31 C30 H30 122.5 . . ?
C30 C31 H31 118.0 . . ?
C30 C31 C32 124.0(7) . . ?
C32 C31 H31 118.0 . . ?
C27 C32 C31 118.1(7) . . ?
C27 C32 C33 120.2(7) . . ?
C31 C32 C33 121.6(7) . . ?
C32 C33 C34 109.2(8) . . ?
C32 C33 C34A 113.5(14) . . ?
C32 C33 C36A 103.5(13) . . ?
C35 C33 C32 117.2(11) . . ?
C35 C33 C34 103.7(12) . . ?
C35 C33 C36 111.2(11) . . ?
C36 C33 C32 110.9(8) . . ?
C36 C33 C34 103.6(10) . . ?
C34A C33 C36A 110(2) . . ?
C35A C33 C32 107.5(18) . . ?
C35A C33 C34A 116(2) . . ?
C35A C33 C36A 105(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
C43 C38 C39 117.2(6) . . ?
O8 C38 C39 119.8(6) . . ?
O8 C38 C43 123.0(6) . . ?
C40 C39 C38 122.1(6) . . ?
C40 C39 O7 124.6(6) . . ?
O7 C39 C38 113.3(6) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(7) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.8(7) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C44 121.7(6) . . ?
C42 C43 C38 119.9(6) . . ?
C42 C43 C44 118.4(6) . . ?
C43 C44 H44 117.0 . . ?
N3 C44 C43 126.1(6) . . ?
N3 C44 H44 117.0 . . ?
C46 C45 H45 119.8 . . ?
C54 C45 H45 119.8 . . ?
C54 C45 C46 120.3(7) . . ?
C45 C46 C47 122.5(6) . . ?
C45 C46 N3 123.0(6) . . ?
C47 C46 N3 114.3(6) . . ?
C46 C47 C48 117.6(6) . . ?
O9 C47 C46 119.5(6) . . ?
O9 C47 C48 123.0(6) . . ?
C47 C48 C49 120.6(6) . . ?
C53 C48 C47 118.3(6) . . ?
C53 C48 C49 121.0(6) . . ?
C48 C49 C50 110.8(6) . . ?
C48 C49 C51 113.3(6) . . ?
C48 C49 C52 109.3(6) . . ?
C50 C49 C51 106.7(6) . . ?
C52 C49 C50 109.4(6) . . ?
C52 C49 C51 107.2(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53 118.1 . . ?
C48 C53 C54 123.7(6) . . ?
C54 C53 H53 118.1 . . ?
C45 C54 C53 117.4(6) . . ?
C45 C54 C55 122.5(7) . . ?
C53 C54 C55 120.1(6) . . ?
C56 C55 C54 112.2(6) . . ?
C56 C55 C57 108.9(8) . . ?
C56 C55 C58 108.8(8) . . ?
C57 C55 C54 107.9(7) . . ?
C58 C55 C54 109.3(7) . . ?
C58 C55 C57 109.6(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O10 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
O10 C59 H59C 109.5 . . ?
C65 C60 C61 117.3(6) . . ?
O11 C60 C61 119.2(6) . . ?
O11 C60 C65 123.5(6) . . ?
C62 C61 C60 121.5(7) . . ?
C62 C61 O10 126.1(6) . . ?
O10 C61 C60 112.4(6) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.7(7) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.3 . . ?
C64 C63 C62 119.5(8) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.4(7) . . ?
C65 C64 H64 118.8 . . ?
C60 C65 C64 118.6(7) . . ?
C60 C65 C66 122.1(6) . . ?
C64 C65 C66 119.3(6) . . ?
C65 C66 H66 117.3 . . ?
N4 C66 C65 125.5(6) . . ?
N4 C66 H66 117.3 . . ?
C68 C67 H67 119.8 . . ?
C68 C67 C76 120.3(8) . . ?
C76 C67 H67 119.8 . . ?
C67 C68 C69 121.7(7) . . ?
C67 C68 N4 124.8(7) . . ?
C69 C68 N4 113.4(5) . . ?
C68 C69 C70 119.2(6) . . ?
O12 C69 C68 119.2(6) . . ?
O12 C69 C70 121.7(6) . . ?
C69 C70 C71 120.5(6) . . ?
C75 C70 C69 116.4(7) . . ?
C75 C70 C71 123.1(7) . . ?
C70 C71 C72 112.3(6) . . ?
C70 C71 C73 110.0(6) . . ?
C70 C71 C74 110.8(6) . . ?
C72 C71 C73 106.9(6) . . ?
C74 C71 C72 106.8(7) . . ?
C74 C71 C73 109.9(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75 117.6 . . ?
C76 C75 C70 124.8(7) . . ?
C76 C75 H75 117.6 . . ?
C67 C76 C77 121.5(8) . . ?
C75 C76 C67 117.4(7) . . ?
C75 C76 C77 121.1(7) . . ?
C76 C77 C80 111.8(8) . . ?
C78 C77 C76 109.3(7) . . ?
C78 C77 C80 104.9(10) . . ?
C79 C77 C76 108.2(10) . . ?
C79 C77 C78 112.3(10) . . ?
C79 C77 C80 110.4(10) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O13 C81 H81A 109.5 . . ?
O13 C81 H81B 109.5 . . ?
O13 C81 H81C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C82 H82A 109.5 . . ?
O14 C82 H82B 109.5 . . ?
O14 C82 H82C 109.5 . . ?
N3 Dy1 N2 77.26(17) . . ?
N3 Dy1 O14 130.60(16) . . ?
O1 Dy1 N2 155.84(16) . . ?
O1 Dy1 N3 79.30(16) . . ?
O1 Dy1 O14 71.14(15) . . ?
O2 Dy1 N2 127.97(15) . . ?
O2 Dy1 N3 131.77(16) . . ?
O2 Dy1 O1 66.19(13) . . ?
O2 Dy1 O14 68.91(14) . . ?
O5 Dy1 N2 68.74(15) . . ?
O5 Dy1 N3 145.95(16) . . ?
O5 Dy1 O1 134.69(14) . . ?
O5 Dy1 O2 74.58(14) . . ?
O5 Dy1 O14 74.34(15) . . ?
O8 Dy1 N2 83.32(17) . . ?
O8 Dy1 N3 71.08(15) . . ?
O8 Dy1 O1 83.61(16) . . ?
O8 Dy1 O2 72.47(15) . . ?
O8 Dy1 O5 105.78(15) . . ?
O8 Dy1 O14 139.80(15) . . ?
O9 Dy1 N2 82.82(16) . . ?
O9 Dy1 N3 68.02(16) . . ?
O9 Dy1 O1 93.85(15) . . ?
O9 Dy1 O2 143.02(15) . . ?
O9 Dy1 O5 104.91(15) . . ?
O9 Dy1 O8 138.75(15) . . ?
O9 Dy1 O14 75.34(15) . . ?
O14 Dy1 N2 130.05(16) . . ?
N1 Dy2 O4 153.71(16) . . ?
N4 Dy2 N1 77.49(18) . . ?
N4 Dy2 O4 78.51(16) . . ?
O2 Dy2 N1 72.08(15) . . ?
O2 Dy2 N4 136.32(17) . . ?
O2 Dy2 O4 120.67(13) . . ?
O2 Dy2 O13 70.11(14) . . ?
O5 Dy2 N1 141.87(16) . . ?
O5 Dy2 N4 140.62(17) . . ?
O5 Dy2 O2 74.64(14) . . ?
O5 Dy2 O4 62.66(14) . . ?
O5 Dy2 O13 76.33(15) . . ?
O11 Dy2 N1 88.67(17) . . ?
O11 Dy2 N4 72.15(16) . . ?
O11 Dy2 O2 76.51(15) . . ?
O11 Dy2 O4 73.85(15) . . ?
O11 Dy2 O5 101.23(15) . . ?
O11 Dy2 O13 146.00(15) . . ?
O12 Dy2 N1 101.22(17) . . ?
O12 Dy2 N4 68.18(17) . . ?
O12 Dy2 O2 147.75(16) . . ?
O12 Dy2 O4 79.46(16) . . ?
O12 Dy2 O5 96.99(15) . . ?
O12 Dy2 O11 135.61(16) . . ?
O12 Dy2 O13 77.66(15) . . ?
O13 Dy2 N1 75.29(17) . . ?
O13 Dy2 N4 130.53(16) . . ?
O13 Dy2 O4 129.55(14) . . ?
C8 N1 C12 105.2(6) . . ?
C8 N1 Dy2 126.3(4) . . ?
C12 N1 Dy2 126.6(4) . . ?
C26 N2 C28 105.5(5) . . ?
C26 N2 Dy1 118.5(4) . . ?
C28 N2 Dy1 129.9(4) . . ?
C44 N3 C46 121.1(5) . . ?
C44 N3 Dy1 128.1(4) . . ?
C46 N3 Dy1 110.6(4) . . ?
C66 N4 C68 122.4(6) . . ?
C66 N4 Dy2 123.2(5) . . ?
C68 N4 Dy2 113.7(4) . . ?
C1 O1 Dy1 121.8(4) . . ?
C5 O1 C1 117.4(5) . . ?
C5 O1 Dy1 119.3(3) . . ?
C6 O2 Dy1 120.9(3) . . ?
C6 O2 Dy2 134.6(4) . . ?
Dy2 O2 Dy1 103.77(16) . . ?
C11 O3 C8 104.4(5) . . ?
C19 O4 Dy2 127.5(4) . . ?
C21 O4 C19 116.6(5) . . ?
C21 O4 Dy2 114.8(4) . . ?
C20 O5 Dy1 127.4(3) . . ?
C20 O5 Dy2 124.0(3) . . ?
Dy1 O5 Dy2 106.75(16) . . ?
C26 O6 C29 103.9(5) . . ?
C39 O7 C37 116.9(6) . . ?
C38 O8 Dy1 130.6(4) . . ?
C47 O9 Dy1 121.1(4) . . ?
C61 O10 C59 116.5(6) . . ?
C60 O11 Dy2 124.6(4) . . ?
C69 O12 Dy2 122.8(4) . . ?
C81 O13 Dy2 125.0(4) . . ?
C81 O13 H13A 105.7(17) . . ?
Dy2 O13 H13A 121.7(17) . . ?
C82 O14 Dy1 130.4(4) . . ?
C82 O14 H14 107.8(15) . . ?
Dy1 O14 H14 120.4(15) . . ?
H0AD C0AA H0AE 109.5 . . ?
H0AD C0AA H0AF 109.5 . . ?
H0AE C0AA H0AF 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
O1AA C0AA H0AD 109.5 . . ?
O1AA C0AA H0AE 109.5 . . ?
O1AA C0AA H0AF 109.4 . . ?
O2AA C0AA H0AA 109.5 . . ?
O2AA C0AA H0AB 109.5 . . ?
O2AA C0AA H0AC 109.4 . . ?
C0AA O1AA H1AA 109.5 . . ?
C0AA O2AA H2AA 109.5 . . ?
C3AA O0AA H0AG 109.5 . . ?
O0AA C3AA H3AA 120.2 . . ?
O0AA C3AA H3AB 109.6 . . ?
O0AA C3AA H3AC 97.8 . . ?
H3AA C3AA H3AB 109.4 . . ?
H3AA C3AA H3AC 109.4 . . ?
H3AB C3AA H3AC 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
O3AA C1AA H1AB 109.5 . . ?
O3AA C1AA H1AC 109.5 . . ?
O3AA C1AA H1AD 109.5 . . ?
C1AA O3AA H3AD 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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.435(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(10) . ?
C2 C7 1.414(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(9) . ?
C5 C6 1.436(8) . ?
C5 O1 1.387(7) . ?
C6 C7 1.395(9) . ?
C6 O2 1.313(7) . ?
C7 C8 1.433(9) . ?
C8 N1 1.307(8) . ?
C8 O3 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(11) . ?
C9 C14 1.386(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(10) . ?
C11 C12 1.367(10) . ?
C11 O3 1.374(8) . ?
C12 C13 1.388(9) . ?
C12 N1 1.431(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(9) . ?
C14 C15 1.522(10) . ?
C15 C16 1.507(12) . ?
C15 C17 1.527(11) . ?
C15 C18 1.551(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 O4 1.442(7) . ?
C20 C21 1.410(9) . ?
C20 C25 1.388(9) . ?
C20 O5 1.327(7) . ?
C21 C22 1.373(9) . ?
C21 O4 1.379(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.353(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.427(9) . ?
C25 C26 1.451(9) . ?
C26 N2 1.302(8) . ?
C26 O6 1.383(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(9) . ?
C27 C32 1.392(9) . ?
C28 C29 1.371(9) . ?
C28 N2 1.405(8) . ?
C29 C30 1.373(9) . ?
C29 O6 1.395(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.409(10) . ?
C32 C33 1.521(10) . ?
C33 C34 1.569(14) . ?
C33 C35 1.490(13) . ?
C33 C36 1.518(13) . ?
C33 C34A 1.53(2) . ?
C33 C36A 1.550(19) . ?
C33 C35A 1.504(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 O7 1.433(8) . ?
C38 C39 1.416(9) . ?
C38 C43 1.414(9) . ?
C38 O8 1.309(7) . ?
C39 C40 1.375(9) . ?
C39 O7 1.375(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.406(9) . ?
C43 C44 1.443(9) . ?
C44 H44 0.9500 . ?
C44 N3 1.279(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(9) . ?
C45 C54 1.383(9) . ?
C46 C47 1.395(9) . ?
C46 N3 1.428(8) . ?
C47 C48 1.427(9) . ?
C47 O9 1.328(7) . ?
C48 C49 1.524(10) . ?
C48 C53 1.387(9) . ?
C49 C50 1.540(10) . ?
C49 C51 1.543(9) . ?
C49 C52 1.530(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.398(10) . ?
C54 C55 1.550(10) . ?
C55 C56 1.525(11) . ?
C55 C57 1.536(12) . ?
C55 C58 1.526(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 O10 1.420(8) . ?
C60 C61 1.425(9) . ?
C60 C65 1.414(9) . ?
C60 O11 1.305(7) . ?
C61 C62 1.358(10) . ?
C61 O10 1.365(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.342(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.415(10) . ?
C65 C66 1.433(10) . ?
C66 H66 0.9500 . ?
C66 N4 1.295(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(9) . ?
C67 C76 1.397(11) . ?
C68 C69 1.402(9) . ?
C68 N4 1.411(8) . ?
C69 C70 1.423(9) . ?
C69 O12 1.335(7) . ?
C70 C71 1.523(10) . ?
C70 C75 1.399(10) . ?
C71 C72 1.537(10) . ?
C71 C73 1.540(10) . ?
C71 C74 1.533(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.381(11) . ?
C76 C77 1.553(10) . ?
C77 C78 1.526(13) . ?
C77 C79 1.447(16) . ?
C77 C80 1.577(14) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 O13 1.428(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 O14 1.415(8) . ?
Dy1 N2 2.529(5) . ?
Dy1 N3 2.491(5) . ?
Dy1 O1 2.428(4) . ?
Dy1 O2 2.376(4) . ?
Dy1 O5 2.315(4) . ?
Dy1 O8 2.251(4) . ?
Dy1 O9 2.211(4) . ?
Dy1 O14 2.497(4) . ?
Dy2 N1 2.481(5) . ?
Dy2 N4 2.468(5) . ?
Dy2 O2 2.360(4) . ?
Dy2 O4 2.609(4) . ?
Dy2 O5 2.328(4) . ?
Dy2 O11 2.228(4) . ?
Dy2 O12 2.188(4) . ?
Dy2 O13 2.462(4) . ?
O13 H13A 0.881(10) . ?
O14 H14 0.872(9) . ?
C0AA H0AD 0.9799 . ?
C0AA H0AE 0.9803 . ?
C0AA H0AF 0.9801 . ?
C0AA H0AA 0.9801 . ?
C0AA H0AB 0.9801 . ?
C0AA H0AC 0.9800 . ?
C0AA O1AA 1.377(19) . ?
C0AA O2AA 1.38(2) . ?
O1AA H1AA 0.8400 . ?
O2AA H2AA 0.8400 . ?
O0AA H0AG 0.8400 . ?
O0AA C3AA 1.29(3) . ?
C3AA H3AA 0.9805 . ?
C3AA H3AB 0.9807 . ?
C3AA H3AC 0.9799 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9800 . ?
C1AA O3AA 1.31(3) . ?
O3AA H3AD 0.8400 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C50 H50A O9 0.98 2.35 3.033(8) 126.3 . yes
C52 H52C O9 0.98 2.38 3.058(8) 125.6 . yes
C73 H73C O12 0.98 2.41 3.071(8) 123.9 . yes
C74 H74A O12 0.98 2.33 2.981(9) 123.5 . yes
O13 H13A O7 0.881(10) 2.32(2) 3.126(6) 152(5) . yes
O13 H13A O8 0.881(10) 2.09(4) 2.773(6) 134(5) . yes
O14 H14 O10 0.872(9) 2.25(2) 3.093(7) 162(6) . yes
O14 H14 O11 0.872(9) 2.33(6) 2.950(6) 128(6) . yes
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
C2 C3 C4 C5 0.2(13) . . . . ?
C2 C7 C8 N1 -175.5(8) . . . . ?
C2 C7 C8 O3 9.4(10) . . . . ?
C3 C2 C7 C6 1.6(12) . . . . ?
C3 C2 C7 C8 -177.4(8) . . . . ?
C3 C4 C5 C6 -3.1(12) . . . . ?
C3 C4 C5 O1 177.4(7) . . . . ?
C4 C5 C6 C7 5.1(10) . . . . ?
C4 C5 C6 O2 -175.0(7) . . . . ?
C4 C5 O1 C1 18.7(10) . . . . ?
C4 C5 O1 Dy1 -175.2(6) . . . . ?
C5 C6 C7 C2 -4.2(10) . . . . ?
C5 C6 C7 C8 174.7(6) . . . . ?
C5 C6 O2 Dy1 -12.7(8) . . . . ?
C5 C6 O2 Dy2 155.7(4) . . . . ?
C6 C5 O1 C1 -160.8(6) . . . . ?
C6 C5 O1 Dy1 5.3(7) . . . . ?
C6 C7 C8 N1 5.5(12) . . . . ?
C6 C7 C8 O3 -169.5(6) . . . . ?
C7 C2 C3 C4 0.6(13) . . . . ?
C7 C6 O2 Dy1 167.3(5) . . . . ?
C7 C6 O2 Dy2 -24.3(10) . . . . ?
C7 C8 N1 C12 -175.1(7) . . . . ?
C7 C8 N1 Dy2 19.6(11) . . . . ?
C7 C8 O3 C11 176.6(6) . . . . ?
C9 C10 C11 C12 1.7(13) . . . . ?
C9 C10 C11 O3 -179.2(8) . . . . ?
C9 C14 C15 C16 161.6(8) . . . . ?
C9 C14 C15 C17 -78.8(10) . . . . ?
C9 C14 C15 C18 40.0(11) . . . . ?
C10 C9 C14 C13 1.1(13) . . . . ?
C10 C9 C14 C15 176.1(9) . . . . ?
C10 C11 C12 C13 -0.4(13) . . . . ?
C10 C11 C12 N1 -179.5(8) . . . . ?
C10 C11 O3 C8 179.6(9) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C11 C12 N1 C8 -0.8(8) . . . . ?
C11 C12 N1 Dy2 164.4(5) . . . . ?
C12 C11 O3 C8 -1.2(8) . . . . ?
C12 C13 C14 C9 0.3(10) . . . . ?
C12 C13 C14 C15 -174.8(6) . . . . ?
C13 C12 N1 C8 -179.7(7) . . . . ?
C13 C12 N1 Dy2 -14.5(11) . . . . ?
C13 C14 C15 C16 -23.4(10) . . . . ?
C13 C14 C15 C17 96.1(9) . . . . ?
C13 C14 C15 C18 -145.0(7) . . . . ?
C14 C9 C10 C11 -2.1(14) . . . . ?
C20 C21 C22 C23 -2.1(10) . . . . ?
C20 C21 O4 C19 -172.1(5) . . . . ?
C20 C21 O4 Dy2 19.0(6) . . . . ?
C20 C25 C26 N2 4.9(10) . . . . ?
C20 C25 C26 O6 -169.0(5) . . . . ?
C21 C20 C25 C24 -1.4(9) . . . . ?
C21 C20 C25 C26 173.1(6) . . . . ?
C21 C20 O5 Dy1 138.3(5) . . . . ?
C21 C20 O5 Dy2 -23.8(8) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C22 C21 O4 C19 7.1(9) . . . . ?
C22 C21 O4 Dy2 -161.9(5) . . . . ?
C22 C23 C24 C25 0.9(11) . . . . ?
C23 C24 C25 C20 -0.3(10) . . . . ?
C23 C24 C25 C26 -174.8(6) . . . . ?
C24 C25 C26 N2 179.4(6) . . . . ?
C24 C25 C26 O6 5.5(9) . . . . ?
C25 C20 C21 C22 2.7(9) . . . . ?
C25 C20 C21 O4 -178.1(5) . . . . ?
C25 C20 O5 Dy1 -43.5(8) . . . . ?
C25 C20 O5 Dy2 154.4(5) . . . . ?
C25 C26 N2 C28 -169.9(6) . . . . ?
C25 C26 N2 Dy1 34.9(8) . . . . ?
C25 C26 O6 C29 173.1(5) . . . . ?
C27 C28 C29 C30 2.5(10) . . . . ?
C27 C28 C29 O6 -173.0(6) . . . . ?
C27 C28 N2 C26 171.7(7) . . . . ?
C27 C28 N2 Dy1 -37.0(10) . . . . ?
C27 C32 C33 C34 61.0(11) . . . . ?
C27 C32 C33 C35 178.4(13) . . . . ?
C27 C32 C33 C36 -52.5(13) . . . . ?
C27 C32 C33 C34A 18(2) . . . . ?
C27 C32 C33 C36A -101(2) . . . . ?
C27 C32 C33 C35A 149(2) . . . . ?
C28 C27 C32 C31 -1.3(10) . . . . ?
C28 C27 C32 C33 175.5(6) . . . . ?
C28 C29 C30 C31 -1.3(11) . . . . ?
C28 C29 O6 C26 -1.5(7) . . . . ?
C29 C28 N2 C26 -4.9(7) . . . . ?
C29 C28 N2 Dy1 146.4(5) . . . . ?
C29 C30 C31 C32 -1.3(11) . . . . ?
C30 C29 O6 C26 -176.8(7) . . . . ?
C30 C31 C32 C27 2.6(12) . . . . ?
C30 C31 C32 C33 -174.1(7) . . . . ?
C31 C32 C33 C34 -122.3(10) . . . . ?
C31 C32 C33 C35 -4.9(16) . . . . ?
C31 C32 C33 C36 124.2(11) . . . . ?
C31 C32 C33 C34A -165(2) . . . . ?
C31 C32 C33 C36A 76(2) . . . . ?
C31 C32 C33 C35A -35(2) . . . . ?
C32 C27 C28 C29 -1.1(10) . . . . ?
C32 C27 C28 N2 -177.3(6) . . . . ?
C38 C39 C40 C41 -1.2(11) . . . . ?
C38 C39 O7 C37 167.9(6) . . . . ?
C38 C43 C44 N3 -12.2(11) . . . . ?
C39 C38 C43 C42 -5.3(10) . . . . ?
C39 C38 C43 C44 176.1(6) . . . . ?
C39 C38 O8 Dy1 -131.9(5) . . . . ?
C39 C40 C41 C42 -1.0(11) . . . . ?
C40 C39 O7 C37 -13.7(10) . . . . ?
C40 C41 C42 C43 -0.2(11) . . . . ?
C41 C42 C43 C38 3.4(11) . . . . ?
C41 C42 C43 C44 -178.0(7) . . . . ?
C42 C43 C44 N3 169.2(7) . . . . ?
C43 C38 C39 C40 4.3(10) . . . . ?
C43 C38 C39 O7 -177.3(6) . . . . ?
C43 C38 O8 Dy1 47.8(9) . . . . ?
C43 C44 N3 C46 174.0(6) . . . . ?
C43 C44 N3 Dy1 -10.8(10) . . . . ?
C45 C46 C47 C48 4.5(10) . . . . ?
C45 C46 C47 O9 -175.5(6) . . . . ?
C45 C46 N3 C44 -25.9(10) . . . . ?
C45 C46 N3 Dy1 158.1(6) . . . . ?
C45 C54 C55 C56 1.6(12) . . . . ?
C45 C54 C55 C57 121.6(8) . . . . ?
C45 C54 C55 C58 -119.2(9) . . . . ?
C46 C45 C54 C53 -0.7(11) . . . . ?
C46 C45 C54 C55 178.1(7) . . . . ?
C46 C47 C48 C49 174.8(6) . . . . ?
C46 C47 C48 C53 -2.3(9) . . . . ?
C46 C47 O9 Dy1 21.5(8) . . . . ?
C47 C46 N3 C44 158.4(6) . . . . ?
C47 C46 N3 Dy1 -17.6(7) . . . . ?
C47 C48 C49 C50 61.2(8) . . . . ?
C47 C48 C49 C51 -178.9(6) . . . . ?
C47 C48 C49 C52 -59.4(8) . . . . ?
C47 C48 C53 C54 -1.4(11) . . . . ?
C48 C47 O9 Dy1 -158.5(5) . . . . ?
C48 C53 C54 C45 2.9(11) . . . . ?
C48 C53 C54 C55 -175.9(7) . . . . ?
C49 C48 C53 C54 -178.4(7) . . . . ?
C53 C48 C49 C50 -121.8(7) . . . . ?
C53 C48 C49 C51 -2.0(10) . . . . ?
C53 C48 C49 C52 117.5(7) . . . . ?
C53 C54 C55 C56 -179.7(8) . . . . ?
C53 C54 C55 C57 -59.7(10) . . . . ?
C53 C54 C55 C58 59.5(10) . . . . ?
C54 C45 C46 C47 -3.1(11) . . . . ?
C54 C45 C46 N3 -178.4(6) . . . . ?
C60 C61 C62 C63 2.1(13) . . . . ?
C60 C61 O10 C59 -179.0(7) . . . . ?
C60 C65 C66 N4 -16.1(13) . . . . ?
C61 C60 C65 C64 -0.6(11) . . . . ?
C61 C60 C65 C66 -176.8(7) . . . . ?
C61 C60 O11 Dy2 -132.1(5) . . . . ?
C61 C62 C63 C64 -0.1(15) . . . . ?
C62 C61 O10 C59 1.7(11) . . . . ?
C62 C63 C64 C65 -2.3(16) . . . . ?
C63 C64 C65 C60 2.6(14) . . . . ?
C63 C64 C65 C66 178.9(9) . . . . ?
C64 C65 C66 N4 167.7(8) . . . . ?
C65 C60 C61 C62 -1.7(11) . . . . ?
C65 C60 C61 O10 178.9(6) . . . . ?
C65 C60 O11 Dy2 48.5(9) . . . . ?
C65 C66 N4 C68 173.1(7) . . . . ?
C65 C66 N4 Dy2 -17.2(11) . . . . ?
C67 C68 C69 C70 -5.5(11) . . . . ?
C67 C68 C69 O12 176.1(7) . . . . ?
C67 C68 N4 C66 -18.2(12) . . . . ?
C67 C68 N4 Dy2 171.2(7) . . . . ?
C67 C76 C77 C78 122.5(11) . . . . ?
C67 C76 C77 C79 -114.9(12) . . . . ?
C67 C76 C77 C80 6.8(15) . . . . ?
C68 C67 C76 C75 1.9(14) . . . . ?
C68 C67 C76 C77 -177.2(9) . . . . ?
C68 C69 C70 C71 -176.8(7) . . . . ?
C68 C69 C70 C75 5.3(11) . . . . ?
C68 C69 O12 Dy2 18.6(9) . . . . ?
C69 C68 N4 C66 164.6(7) . . . . ?
C69 C68 N4 Dy2 -6.0(8) . . . . ?
C69 C70 C71 C72 176.6(7) . . . . ?
C69 C70 C71 C73 -64.5(9) . . . . ?
C69 C70 C71 C74 57.3(9) . . . . ?
C69 C70 C75 C76 -1.6(13) . . . . ?
C70 C69 O12 Dy2 -159.7(5) . . . . ?
C70 C75 C76 C67 -2.0(14) . . . . ?
C70 C75 C76 C77 177.1(9) . . . . ?
C71 C70 C75 C76 -179.5(8) . . . . ?
C75 C70 C71 C72 -5.6(11) . . . . ?
C75 C70 C71 C73 113.3(8) . . . . ?
C75 C70 C71 C74 -124.9(8) . . . . ?
C75 C76 C77 C78 -56.5(14) . . . . ?
C75 C76 C77 C79 66.0(13) . . . . ?
C75 C76 C77 C80 -172.2(10) . . . . ?
C76 C67 C68 C69 1.9(13) . . . . ?
C76 C67 C68 N4 -175.2(8) . . . . ?
N1 C8 O3 C11 0.7(8) . . . . ?
N1 C12 C13 C14 178.2(7) . . . . ?
N2 C26 O6 C29 -1.7(7) . . . . ?
N2 C28 C29 C30 179.5(6) . . . . ?
N2 C28 C29 O6 3.9(7) . . . . ?
N3 C46 C47 C48 -179.8(6) . . . . ?
N3 C46 C47 O9 0.2(9) . . . . ?
N4 C68 C69 C70 171.8(6) . . . . ?
N4 C68 C69 O12 -6.5(10) . . . . ?
O1 C5 C6 C7 -175.4(6) . . . . ?
O1 C5 C6 O2 4.6(9) . . . . ?
O2 C6 C7 C2 175.9(7) . . . . ?
O2 C6 C7 C8 -5.2(11) . . . . ?
O3 C8 N1 C12 0.0(8) . . . . ?
O3 C8 N1 Dy2 -165.2(4) . . . . ?
O3 C11 C12 C13 -179.7(6) . . . . ?
O3 C11 C12 N1 1.2(8) . . . . ?
O4 C21 C22 C23 178.8(6) . . . . ?
O5 C20 C21 C22 -179.0(6) . . . . ?
O5 C20 C21 O4 0.2(8) . . . . ?
O5 C20 C25 C24 -179.6(6) . . . . ?
O5 C20 C25 C26 -5.1(9) . . . . ?
O6 C26 N2 C28 4.1(7) . . . . ?
O6 C26 N2 Dy1 -151.1(4) . . . . ?
O6 C29 C30 C31 173.3(7) . . . . ?
O7 C39 C40 C41 -179.4(7) . . . . ?
O8 C38 C39 C40 -176.0(6) . . . . ?
O8 C38 C39 O7 2.4(9) . . . . ?
O8 C38 C43 C42 175.0(6) . . . . ?
O8 C38 C43 C44 -3.6(10) . . . . ?
O9 C47 C48 C49 -5.2(10) . . . . ?
O9 C47 C48 C53 177.7(6) . . . . ?
O10 C61 C62 C63 -178.6(8) . . . . ?
O11 C60 C61 C62 178.8(7) . . . . ?
O11 C60 C61 O10 -0.5(9) . . . . ?
O11 C60 C65 C64 178.9(7) . . . . ?
O11 C60 C65 C66 2.7(12) . . . . ?
O12 C69 C70 C71 1.5(11) . . . . ?
O12 C69 C70 C75 -176.5(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 1.125 279 8 ' '
2 0.000 0.750 -0.125 279 8 ' '
3 0.014 0.033 0.079 18 1 ' '
4 0.014 0.533 0.921 18 0 ' '
5 0.010 0.382 0.521 7 0 ' '
6 0.010 0.882 0.479 7 0 ' '
7 0.064 0.378 0.123 20 1 ' '
8 0.064 0.878 0.877 21 1 ' '
9 0.128 0.186 0.127 21 1 ' '
10 0.128 0.686 0.873 21 1 ' '
11 0.132 0.240 0.729 7 0 ' '
12 0.132 0.740 0.271 7 0 ' '
13 0.217 0.264 0.171 18 0 ' '
14 0.217 0.764 0.829 18 1 ' '
15 0.282 0.236 0.329 18 1 ' '
16 0.282 0.736 0.671 17 0 ' '
17 0.372 0.314 0.373 20 1 ' '
18 0.372 0.814 0.627 21 1 ' '
19 0.368 0.260 0.771 7 0 ' '
20 0.368 0.760 0.229 7 0 ' '
21 0.436 0.122 0.377 21 1 ' '
22 0.436 0.622 0.623 20 1 ' '
23 0.500 0.250 0.375 279 8 ' '
24 0.500 0.750 0.625 279 8 ' '
25 0.486 0.467 0.421 17 0 ' '
26 0.486 0.967 0.579 18 1 ' '
27 0.490 0.118 0.979 7 0 ' '
28 0.490 0.618 0.021 7 0 ' '
29 0.514 0.033 0.421 18 0 ' '
30 0.514 0.533 0.579 18 1 ' '
31 0.510 0.382 0.979 7 0 ' '
32 0.510 0.882 0.021 7 0 ' '
33 0.564 0.378 0.377 21 1 ' '
34 0.564 0.878 0.623 20 1 ' '
35 0.628 0.186 0.373 21 1 ' '
36 0.628 0.686 0.627 21 1 ' '
37 0.632 0.240 0.771 7 0 ' '
38 0.632 0.740 0.229 7 0 ' '
39 0.717 0.264 0.329 18 1 ' '
40 0.717 0.764 0.671 18 0 ' '
41 0.782 0.236 0.171 17 0 ' '
42 0.782 0.736 0.829 18 1 ' '
43 0.872 0.314 0.127 21 1 ' '
44 0.872 0.814 0.873 20 1 ' '
45 0.868 0.260 0.729 7 0 ' '
46 0.868 0.760 0.271 7 0 ' '
47 0.936 0.122 0.123 20 1 ' '
48 0.936 0.622 0.877 21 1 ' '
49 0.986 0.467 0.079 18 1 ' '
50 0.986 0.967 0.921 17 0 ' '
51 0.990 0.118 0.521 7 0 ' '
52 0.990 0.618 0.479 7 0 ' '
