#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:04:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718535.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_7718535
loop_
_publ_author_name
'Parmar, Vijay S.'
'Gransbury, Gemma K.'
'Corner, Sophie C.'
'Chou, Wei-Hao'
'Hill, Stephen'
'Winpenny, Richard E. P.'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 Direct characterisation of mJ = ±15/2
 ground state in octahedral Dy(III) single-molecule magnets.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7616
_journal_page_last               7620
_journal_paper_doi               10.1039/d5dt00862j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C84 H90 Br Dy O5, 3(C3 H7)'
_chemical_formula_sum            'C93 H111 Br Dy O5'
_chemical_formula_weight         1551.22
_chemical_name_systematic        '[Dy(OPh*)2(THF)3Br]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-28 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.495(4)
_cell_angle_beta                 93.553(3)
_cell_angle_gamma                94.744(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1093(4)
_cell_length_b                   15.3634(7)
_cell_length_c                   23.6294(9)
_cell_measurement_reflns_used    11252
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      1.9600
_cell_volume                     4205.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00   0.00   1.00    6.58    --  -18.77 -19.00-150.00   72
  2  ω    -16.00  12.00   1.00    6.58    --  -18.77 -99.00 120.00   28
  3  ω    -12.00  16.00   1.00    6.58    --  -18.77 -99.00 -60.00   28
  4  ω    -76.00 -43.00   1.00    6.58    --  -18.77-178.00  60.00   33
  5  ω    -86.00   3.00   1.00    6.58    --  -18.77 -57.00-180.00   89
  6  ω      1.00  91.00   1.00    6.58    --   20.02  38.00   0.00   90
  7  ω      8.00  87.00   1.00    6.58    --   20.02  57.00  60.00   79
  8  ω     44.00  96.00   1.00    6.58    --   20.02 178.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0020365000
_diffrn_orient_matrix_UB_12      -0.0477672000
_diffrn_orient_matrix_UB_13      -0.0050921000
_diffrn_orient_matrix_UB_21      0.0262110000
_diffrn_orient_matrix_UB_22      -0.0031998000
_diffrn_orient_matrix_UB_23      -0.0264022000
_diffrn_orient_matrix_UB_31      0.0528220000
_diffrn_orient_matrix_UB_32      0.0052990000
_diffrn_orient_matrix_UB_33      0.0159625000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36781
_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         26.372
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         17189
_refine_ls_number_restraints     2119
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0511
_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)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13384
_reflns_number_total             17189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00862j2.cif
_cod_data_source_block           adpm620
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718533--7718536.cif.
;
_cod_database_code               7718535
_manchester_internal_diff_code   adpm620
_manchester_internal_coll_client VP
_manchester_internal_coll_date   19/02/20
_manchester_internal_process_date 19/02/20
_manchester_internal_process_user VP
_manchester_internal_solution_date 19/02/20
_manchester_internal_solution_user VP
_manchester_internal_refinement_date 26/06/24
_manchester_internal_refinement_user VP/SCC
_manchester_internal_validation_date 26/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H O Dy Br'
_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   0.851
_shelx_estimated_absorpt_t_min   0.762
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 \\sim C34A-C33A \\sim C35-C33 \\sim C35A-C33A \\sim C36A-C33A \\sim
C36-C33 \\sim C70A-C69 ~
 C70-C69 \\sim C71A-C69 \\sim C71-C69 \\sim C72A-C69 \\sim C72-C69
 with sigma of 0.02
 C89-C88 \\sim C90-C89 \\sim C91-C90 \\sim C92-C91 \\sim C93-C92 \\sim
C89A-C88A \\sim C90A-C89A ~
 C91A-C90A \\sim C92A-C91A \\sim C93A-C92A
 with sigma of 0.02
 C93A-C91A \\sim C92A-C90A \\sim C91A-C89A \\sim C90A-C88A \\sim C93-C91 \\sim
C92-C90 \\sim C91-C89 ~
 C90-C88
 with sigma of 0.02
 C82-C81A \\sim C82-C81
 with sigma of 0.02
 C4-C33 \\sim C4-C33A \\sim C27-C20 \\sim C27A-C20
 with sigma of 0.02
 O5-C81A \\sim O5-C81
 with sigma of 0.02
 C35-C34 \\sim C36-C35 \\sim C36-C34 \\sim C36A-C34A \\sim C35A-C34A \\sim
C36A-C35A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H20a)=Sof(C27A)=Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=
 Sof(H30A)=Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C33A)=Sof(C34A)=
 Sof(H34d)=Sof(H34e)=Sof(H34f)=Sof(C35)=Sof(H35a)=Sof(H35b)=Sof(H35c)=Sof(C36)=
 Sof(H36a)=Sof(H36b)=Sof(H36c)=Sof(C70A)=Sof(H70d)=Sof(H70e)=Sof(H70f)=
 Sof(C71A)=Sof(H71d)=Sof(H71e)=Sof(H71f)=Sof(C72A)=Sof(H72d)=Sof(H72e)=
 Sof(H72f)=Sof(C81A)=Sof(H81c)=Sof(H81d)=Sof(H82c)=Sof(H82d)=Sof(C88A)=
 Sof(H88d)=Sof(H88e)=Sof(H88f)=Sof(C89A)=Sof(H89c)=Sof(H89d)=Sof(C90A)=
 Sof(H90c)=Sof(H90d)=Sof(C91A)=Sof(H91c)=Sof(H91d)=Sof(C92A)=Sof(H92c)=
 Sof(H92d)=Sof(C93A)=Sof(H93d)=Sof(H93e)=Sof(H93f)=1-FVAR(1)
 Sof(H20)=Sof(C27)=Sof(C32)=Sof(H32)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=
 Sof(C29)=Sof(H29)=Sof(C28)=Sof(H28)=Sof(C33)=Sof(C34)=Sof(H34a)=Sof(H34b)=
 Sof(H34c)=Sof(C35A)=Sof(H35d)=Sof(H35e)=Sof(H35f)=Sof(C36A)=Sof(H36d)=
 Sof(H36e)=Sof(H36f)=Sof(C70)=Sof(H70a)=Sof(H70b)=Sof(H70c)=Sof(C71)=Sof(H71a)=
 Sof(H71b)=Sof(H71c)=Sof(C72)=Sof(H72a)=Sof(H72b)=Sof(H72c)=Sof(C81)=Sof(H81a)=
 Sof(H81b)=Sof(H82a)=Sof(H82b)=Sof(C88)=Sof(H88b)=Sof(H88c)=Sof(H88a)=Sof(C89)=
 Sof(H89a)=Sof(H89b)=Sof(C90)=Sof(H90a)=Sof(H90b)=Sof(C91)=Sof(H91a)=Sof(H91b)=
 Sof(C92)=Sof(H92a)=Sof(H92b)=Sof(C93)=Sof(H93a)=Sof(H93b)=Sof(H93c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C20(H20), C20(H20a), C43(H43), C56(H56)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73a,H73b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,H76b), C77(H77a,
 H77b), C78(H78a,H78b), C79(H79a,H79b), C80(H80a,H80b), C81(H81a,H81b),
 C81A(H81c,H81d), C82(H82a,H82b), C82(H82c,H82d), C83(H83a,H83b), C84(H84a,
 H84b), C86(H86a,H86b), C87(H87a,H87b), C89(H89a,H89b), C90(H90a,H90b),
 C91(H91a,H91b), C92(H92a,H92b), C89A(H89c,H89d), C90A(H90c,H90d), C91A(H91c,
 H91d), C92A(H92c,H92d)
6.c Me refined with riding coordinates:
 C88(H88b,H88c,H88a), C93(H93a,H93b,H93c), C88A(H88d,H88e,H88f), C93A(H93d,
 H93e,H93f)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C32A(H32A),
 C31A(H31A), C30A(H30A), C29A(H29A), C28A(H28A), C39(H39), C41(H41), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
  C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64),
 C65(H65), C66(H66), C67(H67), C68(H68)
6.e Fitted hexagon refined as free rotating group:
 C27(C32,C31,C30,C29,C28), C27A(C32A,C31A,C30A,C29A,C28A)
6.f Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C34A(H34d,H34e,H34f), C35(H35a,H35b,H35c), C35A(H35d,
 H35e,H35f), C36(H36a,H36b,H36c), C36A(H36d,H36e,H36f), C70(H70a,H70b,H70c),
 C70A(H70d,H70e,H70f), C71(H71a,H71b,H71c), C71A(H71d,H71e,H71f), C72(H72a,H72b,
 H72c), C72A(H72d,H72e,H72f), C85(H85a,H85b,H85c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.248
_oxdiff_exptl_absorpt_empirical_full_min 0.490
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.36731(2) 0.51590(2) 0.22736(2) 0.02682(7) Uani 1 1 d . U . . .
Br1 Br 0.17542(4) 0.39672(3) 0.17510(2) 0.04783(15) Uani 1 1 d . U . . .
O1 O 0.4908(2) 0.62821(18) 0.24070(13) 0.0278(6) Uani 1 1 d . U . . .
O2 O 0.4266(2) 0.43477(19) 0.27932(13) 0.0297(7) Uani 1 1 d . U . . .
O3 O 0.2702(2) 0.5792(2) 0.31052(13) 0.0338(7) Uani 1 1 d . U . . .
O4 O 0.2636(2) 0.61019(19) 0.17898(13) 0.0338(7) Uani 1 1 d . U . . .
O5 O 0.4568(3) 0.4206(2) 0.15019(16) 0.0518(9) Uani 1 1 d D U . . .
C1 C 0.5766(3) 0.6904(3) 0.24392(19) 0.0259(8) Uani 1 1 d . U . . .
C2 C 0.6076(3) 0.7614(3) 0.29629(19) 0.0287(9) Uani 1 1 d . U . . .
C3 C 0.7010(3) 0.8214(3) 0.2996(2) 0.0336(10) Uani 1 1 d . U . . .
H3 H 0.721173 0.867628 0.335305 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7663(3) 0.8169(3) 0.2529(2) 0.0368(10) Uani 1 1 d D U . . .
C5 C 0.7323(3) 0.7505(3) 0.2013(2) 0.0354(10) Uani 1 1 d . U . . .
H5 H 0.774622 0.746869 0.168383 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6388(3) 0.6885(3) 0.19518(19) 0.0285(9) Uani 1 1 d . U . . .
C7 C 0.5328(3) 0.7771(3) 0.34698(19) 0.0295(9) Uani 1 1 d . U . . .
H7 H 0.499640 0.716153 0.348691 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4357(3) 0.8306(3) 0.33500(19) 0.0274(8) Uani 1 1 d . U . . .
C9 C 0.3413(3) 0.8266(3) 0.3659(2) 0.0374(10) Uani 1 1 d . U . . .
H9 H 0.336530 0.789692 0.392260 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2544(4) 0.8770(3) 0.3577(2) 0.0453(12) Uani 1 1 d . U . . .
H10 H 0.190115 0.873783 0.378440 0.054 Uiso 1 1 calc R . . . .
C11 C 0.2599(4) 0.9312(3) 0.3203(2) 0.0473(12) Uani 1 1 d . U . . .
H11 H 0.200137 0.965489 0.315118 0.057 Uiso 1 1 calc R . . . .
C12 C 0.3536(4) 0.9354(3) 0.2901(2) 0.0433(11) Uani 1 1 d . U . . .
H12 H 0.358056 0.972595 0.263866 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4407(3) 0.8861(3) 0.2979(2) 0.0338(10) Uani 1 1 d . U . . .
H13 H 0.505033 0.890429 0.277316 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5965(3) 0.8232(3) 0.4068(2) 0.0311(9) Uani 1 1 d . U . . .
C15 C 0.5900(4) 0.9131(3) 0.4368(2) 0.0376(11) Uani 1 1 d . U . . .
H15 H 0.543498 0.948286 0.420020 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6500(4) 0.9529(3) 0.4908(2) 0.0456(12) Uani 1 1 d . U . . .
H16 H 0.644389 1.014701 0.510639 0.055 Uiso 1 1 calc R . . . .
C17 C 0.7171(4) 0.9032(4) 0.5156(2) 0.0491(13) Uani 1 1 d . U . . .
H17 H 0.757986 0.930067 0.552701 0.059 Uiso 1 1 calc R . . . .
C18 C 0.7248(4) 0.8145(3) 0.4866(2) 0.0478(13) Uani 1 1 d . U . . .
H18 H 0.771425 0.779670 0.503593 0.057 Uiso 1 1 calc R . . . .
C19 C 0.6652(4) 0.7751(3) 0.4328(2) 0.0375(10) Uani 1 1 d . U . . .
H19 H 0.671856 0.713359 0.413177 0.045 Uiso 1 1 calc R . . . .
C20 C 0.5986(3) 0.6241(3) 0.13510(19) 0.0326(9) Uani 1 1 d D U . . .
H20 H 0.551674 0.573565 0.143978 0.039 Uiso 0.534(4) 1 calc R . P A 1
H20A H 0.560420 0.566991 0.140428 0.039 Uiso 0.466(4) 1 calc R . P A 2
C21 C 0.5195(3) 0.6661(3) 0.1000(2) 0.0351(10) Uani 1 1 d . U . . .
C22 C 0.5221(4) 0.7595(4) 0.1082(3) 0.0566(15) Uani 1 1 d . U . . .
H22 H 0.573515 0.799468 0.137616 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4506(5) 0.7949(4) 0.0740(3) 0.081(2) Uani 1 1 d . U . . .
H23 H 0.453905 0.858824 0.080167 0.097 Uiso 1 1 calc R . . . .
C24 C 0.3757(5) 0.7393(5) 0.0316(3) 0.0767(19) Uani 1 1 d . U . . .
H24 H 0.327245 0.763749 0.008042 0.092 Uiso 1 1 calc R . . . .
C25 C 0.3717(4) 0.6467(4) 0.0234(3) 0.0626(15) Uani 1 1 d . U . . .
H25 H 0.319209 0.607024 -0.005498 0.075 Uiso 1 1 calc R . . . .
C26 C 0.4432(4) 0.6114(3) 0.0569(2) 0.0421(11) Uani 1 1 d . U . . .
H26 H 0.439877 0.547377 0.050104 0.050 Uiso 1 1 calc R . . . .
C27 C 0.6944(6) 0.5786(6) 0.1035(4) 0.031(2) Uani 0.534(4) 1 d D U P A 1
C32 C 0.7431(6) 0.5126(6) 0.1238(3) 0.037(2) Uani 0.534(4) 1 d G U P A 1
H32 H 0.714306 0.493578 0.155551 0.045 Uiso 0.534(4) 1 calc R . P A 1
C31 C 0.8339(5) 0.4744(4) 0.0977(3) 0.041(2) Uani 0.534(4) 1 d G U P A 1
H31 H 0.867150 0.429222 0.111562 0.050 Uiso 0.534(4) 1 calc R . P A 1
C30 C 0.8760(5) 0.5022(5) 0.0512(3) 0.038(2) Uani 0.534(4) 1 d G U P A 1
H30 H 0.938044 0.476044 0.033342 0.045 Uiso 0.534(4) 1 calc R . P A 1
C29 C 0.8273(6) 0.5682(5) 0.0309(3) 0.039(2) Uani 0.534(4) 1 d G U P A 1
H29 H 0.856096 0.587221 -0.000890 0.047 Uiso 0.534(4) 1 calc R . P A 1
C28 C 0.7365(6) 0.6064(6) 0.0570(4) 0.034(2) Uani 0.534(4) 1 d G U P A 1
H28 H 0.703253 0.651579 0.043099 0.041 Uiso 0.534(4) 1 calc R . P A 1
C27A C 0.6978(8) 0.6002(8) 0.0953(5) 0.041(3) Uani 0.466(4) 1 d D U P A 2
C32A C 0.7702(8) 0.5432(7) 0.1109(4) 0.056(3) Uani 0.466(4) 1 d G U P A 2
H32A H 0.758148 0.520290 0.143860 0.067 Uiso 0.466(4) 1 calc R . P A 2
C31A C 0.8602(7) 0.5196(7) 0.0783(5) 0.080(4) Uani 0.466(4) 1 d G U P A 2
H31A H 0.909692 0.480650 0.089020 0.096 Uiso 0.466(4) 1 calc R . P A 2
C30A C 0.8778(6) 0.5531(8) 0.0301(4) 0.082(4) Uani 0.466(4) 1 d G U P A 2
H30A H 0.939363 0.537009 0.007882 0.098 Uiso 0.466(4) 1 calc R . P A 2
C29A C 0.8054(8) 0.6101(8) 0.0145(4) 0.076(4) Uani 0.466(4) 1 d G U P A 2
H29A H 0.817489 0.633008 -0.018417 0.091 Uiso 0.466(4) 1 calc R . P A 2
C28A C 0.7154(8) 0.6337(8) 0.0471(5) 0.054(3) Uani 0.466(4) 1 d G U P A 2
H28A H 0.665944 0.672651 0.036422 0.065 Uiso 0.466(4) 1 calc R . P A 2
C33 C 0.8748(10) 0.8807(9) 0.2618(6) 0.053(3) Uani 0.534(4) 1 d D U P A 1
C33A C 0.8651(12) 0.8898(10) 0.2557(8) 0.060(4) Uani 0.466(4) 1 d D U P A 2
C34 C 0.9619(15) 0.8395(12) 0.2937(9) 0.106(6) Uani 0.534(4) 1 d D U P A 1
H34A H 1.031580 0.879701 0.302403 0.158 Uiso 0.534(4) 1 calc GR . P A 1
H34B H 0.975015 0.779950 0.268551 0.158 Uiso 0.534(4) 1 calc GR . P A 1
H34C H 0.934819 0.832421 0.330646 0.158 Uiso 0.534(4) 1 calc GR . P A 1
C34A C 0.9415(18) 0.8919(14) 0.3110(9) 0.115(7) Uani 0.466(4) 1 d D U P A 2
H34D H 0.998001 0.944239 0.319349 0.173 Uiso 0.466(4) 1 calc GR . P A 2
H34E H 0.977996 0.835885 0.303973 0.173 Uiso 0.466(4) 1 calc GR . P A 2
H34F H 0.896922 0.897039 0.344750 0.173 Uiso 0.466(4) 1 calc GR . P A 2
C35 C 0.8603(15) 0.9738(10) 0.3003(7) 0.074(4) Uani 0.466(4) 1 d D U P A 1
H35A H 0.853986 0.970993 0.340934 0.111 Uiso 0.466(4) 1 calc GR . P A 1
H35B H 0.792709 0.994929 0.285851 0.111 Uiso 0.466(4) 1 calc GR . P A 1
H35C H 0.924829 1.016051 0.299164 0.111 Uiso 0.466(4) 1 calc GR . P A 1
C35A C 0.8291(13) 0.9837(10) 0.2657(9) 0.125(7) Uani 0.534(4) 1 d D U P A 2
H35D H 0.785713 0.997143 0.300082 0.188 Uiso 0.534(4) 1 calc GR . P A 2
H35E H 0.783185 0.987126 0.230827 0.188 Uiso 0.534(4) 1 calc GR . P A 2
H35F H 0.894834 1.028123 0.272618 0.188 Uiso 0.534(4) 1 calc GR . P A 2
C36 C 0.915(3) 0.8854(19) 0.2038(8) 0.066(5) Uani 0.466(4) 1 d D U P A 1
H36A H 0.983231 0.927327 0.210762 0.098 Uiso 0.466(4) 1 calc GR . P A 1
H36B H 0.857815 0.907122 0.181378 0.098 Uiso 0.466(4) 1 calc GR . P A 1
H36C H 0.930729 0.824853 0.181330 0.098 Uiso 0.466(4) 1 calc GR . P A 1
C36A C 0.935(3) 0.8696(19) 0.2036(8) 0.072(5) Uani 0.534(4) 1 d D U P A 2
H36D H 0.994943 0.918965 0.208938 0.109 Uiso 0.534(4) 1 calc GR . P A 2
H36E H 0.888462 0.864247 0.167230 0.109 Uiso 0.534(4) 1 calc GR . P A 2
H36F H 0.967773 0.812424 0.200936 0.109 Uiso 0.534(4) 1 calc GR . P A 2
C37 C 0.4662(3) 0.3795(3) 0.30928(19) 0.0273(9) Uani 1 1 d . U . . .
C38 C 0.4117(3) 0.2921(3) 0.30477(19) 0.0274(9) Uani 1 1 d . U . . .
C39 C 0.4578(3) 0.2370(3) 0.33595(19) 0.0288(9) Uani 1 1 d . U . . .
H39 H 0.420545 0.178505 0.332060 0.035 Uiso 1 1 calc R . . . .
C40 C 0.5554(3) 0.2635(3) 0.37235(19) 0.0283(9) Uani 1 1 d . U . . .
C41 C 0.6065(3) 0.3501(3) 0.37784(19) 0.0291(9) Uani 1 1 d . U . . .
H41 H 0.672289 0.370881 0.403689 0.035 Uiso 1 1 calc R . . . .
C42 C 0.5653(3) 0.4071(3) 0.3471(2) 0.0289(9) Uani 1 1 d . U . . .
C43 C 0.3025(3) 0.2587(3) 0.26556(19) 0.0310(9) Uani 1 1 d . U . . .
H43 H 0.287621 0.306467 0.245279 0.037 Uiso 1 1 calc R . . . .
C44 C 0.3074(4) 0.1700(3) 0.2170(2) 0.0395(11) Uani 1 1 d . U . . .
C45 C 0.4028(4) 0.1291(3) 0.2029(2) 0.0450(12) Uani 1 1 d . U . . .
H45 H 0.471772 0.156384 0.224083 0.054 Uiso 1 1 calc R . . . .
C46 C 0.4000(5) 0.0483(4) 0.1582(3) 0.0651(17) Uani 1 1 d . U . . .
H46 H 0.466823 0.020984 0.149602 0.078 Uiso 1 1 calc R . . . .
C47 C 0.3030(5) 0.0086(5) 0.1269(3) 0.091(3) Uani 1 1 d . U . . .
H47 H 0.300886 -0.047083 0.097011 0.110 Uiso 1 1 calc R . . . .
C48 C 0.2073(5) 0.0502(5) 0.1392(3) 0.105(3) Uani 1 1 d . U . . .
H48 H 0.139217 0.023722 0.116697 0.126 Uiso 1 1 calc R . . . .
C49 C 0.2089(5) 0.1296(4) 0.1835(3) 0.083(2) Uani 1 1 d . U . . .
H49 H 0.141927 0.157038 0.191216 0.100 Uiso 1 1 calc R . . . .
C50 C 0.2042(3) 0.2493(3) 0.3017(2) 0.0312(9) Uani 1 1 d . U . . .
C51 C 0.1248(3) 0.3111(3) 0.3084(2) 0.0352(10) Uani 1 1 d . U . . .
H51 H 0.132784 0.359587 0.290496 0.042 Uiso 1 1 calc R . . . .
C52 C 0.0347(4) 0.3033(4) 0.3405(2) 0.0471(12) Uani 1 1 d . U . . .
H52 H -0.018922 0.345799 0.344380 0.057 Uiso 1 1 calc R . . . .
C53 C 0.0229(4) 0.2330(4) 0.3671(2) 0.0506(13) Uani 1 1 d . U . . .
H53 H -0.037936 0.227962 0.389954 0.061 Uiso 1 1 calc R . . . .
C54 C 0.0994(4) 0.1709(4) 0.3603(3) 0.0544(14) Uani 1 1 d . U . . .
H54 H 0.090757 0.122179 0.377827 0.065 Uiso 1 1 calc R . . . .
C55 C 0.1882(4) 0.1789(3) 0.3283(2) 0.0445(12) Uani 1 1 d . U . . .
H55 H 0.240429 0.135248 0.324005 0.053 Uiso 1 1 calc R . . . .
C56 C 0.6318(3) 0.4993(3) 0.3536(2) 0.0306(9) Uani 1 1 d . U . . .
H56 H 0.578591 0.540625 0.343729 0.037 Uiso 1 1 calc R . . . .
C57 C 0.6767(3) 0.5398(3) 0.4182(2) 0.0322(9) Uani 1 1 d . U . . .
C58 C 0.6025(4) 0.5627(3) 0.4608(2) 0.0406(11) Uani 1 1 d . U . . .
H58 H 0.525132 0.555237 0.448877 0.049 Uiso 1 1 calc R . . . .
C59 C 0.6370(4) 0.5961(3) 0.5202(2) 0.0484(12) Uani 1 1 d . U . . .
H59 H 0.584106 0.610281 0.548403 0.058 Uiso 1 1 calc R . . . .
C60 C 0.7494(4) 0.6085(3) 0.5379(2) 0.0528(13) Uani 1 1 d . U . . .
H60 H 0.774521 0.632065 0.578444 0.063 Uiso 1 1 calc R . . . .
C61 C 0.8247(4) 0.5865(3) 0.4964(2) 0.0498(13) Uani 1 1 d . U . . .
H61 H 0.901957 0.594946 0.508631 0.060 Uiso 1 1 calc R . . . .
C62 C 0.7896(4) 0.5524(3) 0.4372(2) 0.0402(11) Uani 1 1 d . U . . .
H62 H 0.842895 0.537432 0.409247 0.048 Uiso 1 1 calc R . . . .
C63 C 0.7225(3) 0.4931(3) 0.3110(2) 0.0317(9) Uani 1 1 d . U . . .
C64 C 0.7660(3) 0.5718(3) 0.2982(2) 0.0389(11) Uani 1 1 d . U . . .
H64 H 0.735364 0.627228 0.313922 0.047 Uiso 1 1 calc R . . . .
C65 C 0.8527(4) 0.5704(4) 0.2630(2) 0.0515(13) Uani 1 1 d . U . . .
H65 H 0.882044 0.624841 0.255084 0.062 Uiso 1 1 calc R . . . .
C66 C 0.8970(4) 0.4904(4) 0.2392(2) 0.0549(13) Uani 1 1 d . U . . .
H66 H 0.956098 0.489304 0.214529 0.066 Uiso 1 1 calc R . . . .
C67 C 0.8556(4) 0.4125(4) 0.2513(2) 0.0530(13) Uani 1 1 d . U . . .
H67 H 0.886548 0.357293 0.235166 0.064 Uiso 1 1 calc R . . . .
C68 C 0.7691(4) 0.4133(3) 0.2868(2) 0.0438(12) Uani 1 1 d . U . . .
H68 H 0.741126 0.358609 0.294732 0.053 Uiso 1 1 calc R . . . .
C69 C 0.6054(3) 0.2011(3) 0.4056(2) 0.0352(10) Uani 1 1 d D U . . .
C70 C 0.6884(11) 0.2474(7) 0.4562(5) 0.083(4) Uani 0.534(4) 1 d D U P A 1
H70A H 0.658130 0.300110 0.481202 0.125 Uiso 0.534(4) 1 calc GR . P A 1
H70B H 0.756998 0.267486 0.441279 0.125 Uiso 0.534(4) 1 calc GR . P A 1
H70C H 0.704744 0.204986 0.479311 0.125 Uiso 0.534(4) 1 calc GR . P A 1
C70A C 0.5879(9) 0.2370(8) 0.4714(4) 0.046(2) Uani 0.466(4) 1 d D U P A 2
H70D H 0.621995 0.198828 0.493420 0.070 Uiso 0.466(4) 1 calc GR . P A 2
H70E H 0.508046 0.235316 0.476334 0.070 Uiso 0.466(4) 1 calc GR . P A 2
H70F H 0.622506 0.299643 0.486446 0.070 Uiso 0.466(4) 1 calc GR . P A 2
C71 C 0.6549(10) 0.1220(7) 0.3620(5) 0.066(3) Uani 0.534(4) 1 d D U P A 1
H71A H 0.719201 0.146329 0.345724 0.100 Uiso 0.534(4) 1 calc GR . P A 1
H71B H 0.598231 0.091189 0.329834 0.100 Uiso 0.534(4) 1 calc GR . P A 1
H71C H 0.678233 0.078560 0.382935 0.100 Uiso 0.534(4) 1 calc GR . P A 1
C71A C 0.7330(6) 0.2087(7) 0.3985(5) 0.045(3) Uani 0.466(4) 1 d D U P A 2
H71D H 0.765722 0.270935 0.417652 0.067 Uiso 0.466(4) 1 calc GR . P A 2
H71E H 0.745132 0.193165 0.356505 0.067 Uiso 0.466(4) 1 calc GR . P A 2
H71F H 0.768248 0.166654 0.416904 0.067 Uiso 0.466(4) 1 calc GR . P A 2
C72 C 0.5129(7) 0.1514(7) 0.4326(5) 0.055(3) Uani 0.534(4) 1 d D U P A 1
H72A H 0.547770 0.120228 0.459071 0.082 Uiso 0.534(4) 1 calc GR . P A 1
H72B H 0.466184 0.106927 0.400805 0.082 Uiso 0.534(4) 1 calc GR . P A 1
H72C H 0.466977 0.195971 0.454752 0.082 Uiso 0.534(4) 1 calc GR . P A 1
C72A C 0.5580(9) 0.1046(6) 0.3817(5) 0.046(3) Uani 0.466(4) 1 d D U P A 2
H72D H 0.600233 0.066226 0.400197 0.069 Uiso 0.466(4) 1 calc GR . P A 2
H72E H 0.562517 0.085570 0.338959 0.069 Uiso 0.466(4) 1 calc GR . P A 2
H72F H 0.479998 0.098543 0.390250 0.069 Uiso 0.466(4) 1 calc GR . P A 2
C73 C 0.2968(4) 0.5665(4) 0.3683(2) 0.0438(12) Uani 1 1 d . U . . .
H73A H 0.365879 0.604777 0.387482 0.053 Uiso 1 1 calc R . . . .
H73B H 0.307522 0.502211 0.364914 0.053 Uiso 1 1 calc R . . . .
C74 C 0.1993(4) 0.5942(4) 0.4036(2) 0.0480(12) Uani 1 1 d . U . . .
H74A H 0.187135 0.557080 0.431520 0.058 Uiso 1 1 calc R . . . .
H74B H 0.210892 0.659158 0.425931 0.058 Uiso 1 1 calc R . . . .
C75 C 0.1034(4) 0.5765(3) 0.3573(2) 0.0423(11) Uani 1 1 d . U . . .
H75A H 0.042157 0.613359 0.371482 0.051 Uiso 1 1 calc R . . . .
H75B H 0.074483 0.511466 0.344647 0.051 Uiso 1 1 calc R . . . .
C76 C 0.1577(3) 0.6062(3) 0.3075(2) 0.0406(11) Uani 1 1 d . U . . .
H76A H 0.117021 0.575188 0.268754 0.049 Uiso 1 1 calc R . . . .
H76B H 0.159398 0.672704 0.313878 0.049 Uiso 1 1 calc R . . . .
C77 C 0.2875(4) 0.7091(3) 0.2003(2) 0.0383(11) Uani 1 1 d . U . . .
H77A H 0.356289 0.729839 0.185072 0.046 Uiso 1 1 calc R . . . .
H77B H 0.296523 0.729039 0.243958 0.046 Uiso 1 1 calc R . . . .
C78 C 0.1897(5) 0.7457(4) 0.1775(3) 0.080(2) Uani 1 1 d . U . . .
H78A H 0.142230 0.768758 0.209776 0.096 Uiso 1 1 calc R . . . .
H78B H 0.214485 0.796542 0.161366 0.096 Uiso 1 1 calc R . . . .
C79 C 0.1283(6) 0.6738(4) 0.1322(3) 0.097(3) Uani 1 1 d . U . . .
H79A H 0.133447 0.686393 0.093410 0.116 Uiso 1 1 calc R . . . .
H79B H 0.048956 0.668892 0.139917 0.116 Uiso 1 1 calc R . . . .
C80 C 0.1750(4) 0.5899(3) 0.1317(2) 0.0505(13) Uani 1 1 d . U . . .
H80A H 0.204633 0.564313 0.093353 0.061 Uiso 1 1 calc R . . . .
H80B H 0.116913 0.544859 0.137921 0.061 Uiso 1 1 calc R . . . .
C81 C 0.5198(9) 0.3498(8) 0.1698(5) 0.066(3) Uani 0.534(4) 1 d D U P A 1
H81A H 0.593619 0.377152 0.189900 0.079 Uiso 0.534(4) 1 calc R . P A 1
H81B H 0.477288 0.324084 0.197114 0.079 Uiso 0.534(4) 1 calc R . P A 1
C81A C 0.5570(10) 0.3797(9) 0.1570(7) 0.079(4) Uani 0.466(4) 1 d D U P A 2
H81C H 0.575085 0.381126 0.198682 0.095 Uiso 0.466(4) 1 calc R . P A 2
H81D H 0.620326 0.411146 0.143246 0.095 Uiso 0.466(4) 1 calc R . P A 2
C82 C 0.5308(8) 0.2843(5) 0.1192(4) 0.120(3) Uani 1 1 d D U . . .
H82A H 0.540362 0.225274 0.127280 0.144 Uiso 0.534(4) 1 calc R . P A 1
H82B H 0.594845 0.301565 0.098982 0.144 Uiso 0.534(4) 1 calc R . P A 1
H82C H 0.590800 0.267125 0.093054 0.144 Uiso 0.466(4) 1 calc R . P A 2
H82D H 0.523720 0.241855 0.144067 0.144 Uiso 0.466(4) 1 calc R . P A 2
C83 C 0.4252(8) 0.2803(5) 0.0839(4) 0.127(3) Uani 1 1 d . U . . .
H83A H 0.362547 0.251456 0.099768 0.152 Uiso 1 1 calc R . . . .
H83B H 0.429226 0.247128 0.042124 0.152 Uiso 1 1 calc R . . . .
C84 C 0.4148(6) 0.3773(5) 0.0909(3) 0.0818(19) Uani 1 1 d . U . . .
H84A H 0.459053 0.400017 0.063043 0.098 Uiso 1 1 calc R . . . .
H84B H 0.336129 0.387771 0.084133 0.098 Uiso 1 1 calc R . . . .
C85 C 1.0321(5) 0.7876(4) 0.4612(3) 0.081(2) Uani 1 1 d . U . . .
H85A H 1.091026 0.784484 0.434277 0.122 Uiso 1 1 calc GR . . . .
H85B H 0.959376 0.774715 0.438410 0.122 Uiso 1 1 calc GR . . . .
H85C H 1.040194 0.742692 0.483418 0.122 Uiso 1 1 calc GR . . . .
C86 C 1.0413(5) 0.8836(4) 0.5044(3) 0.0701(17) Uani 1 1 d . U . . .
H86A H 0.998690 0.881089 0.538438 0.084 Uiso 1 1 calc R . . . .
H86B H 1.120221 0.902274 0.519408 0.084 Uiso 1 1 calc R . . . .
C87 C 0.9992(4) 0.9544(3) 0.4775(2) 0.0508(13) Uani 1 1 d . U . . .
H87A H 0.922140 0.933782 0.459635 0.061 Uiso 1 1 calc R . . . .
H87B H 1.045915 0.961135 0.445716 0.061 Uiso 1 1 calc R . . . .
C88 C -0.2411(15) 0.1556(11) 0.1964(9) 0.164(8) Uani 0.534(4) 1 d D U P A 1
H88B H -0.223886 0.137622 0.232531 0.247 Uiso 0.534(4) 1 calc R . P A 1
H88C H -0.267876 0.215862 0.206648 0.247 Uiso 0.534(4) 1 calc R . P A 1
H88A H -0.298793 0.111475 0.171020 0.247 Uiso 0.534(4) 1 calc R . P A 1
C89 C -0.1455(16) 0.1582(12) 0.1667(8) 0.195(9) Uani 0.534(4) 1 d D U P A 1
H89A H -0.118915 0.097257 0.159184 0.234 Uiso 0.534(4) 1 calc R . P A 1
H89B H -0.088224 0.200880 0.194551 0.234 Uiso 0.534(4) 1 calc R . P A 1
C90 C -0.1462(18) 0.1821(17) 0.1134(9) 0.236(10) Uani 0.534(4) 1 d D U P A 1
H90A H -0.200620 0.135075 0.086633 0.284 Uiso 0.534(4) 1 calc R . P A 1
H90B H -0.183597 0.238519 0.121742 0.284 Uiso 0.534(4) 1 calc R . P A 1
C91 C -0.066(2) 0.197(2) 0.0773(10) 0.272(10) Uani 0.534(4) 1 d D U P A 1
H91A H -0.029147 0.257203 0.100043 0.327 Uiso 0.534(4) 1 calc R . P A 1
H91B H -0.013187 0.153457 0.082260 0.327 Uiso 0.534(4) 1 calc R . P A 1
C92 C -0.055(3) 0.200(2) 0.0206(14) 0.268(10) Uani 0.534(4) 1 d D U P A 1
H92A H -0.045438 0.265015 0.022823 0.321 Uiso 0.534(4) 1 calc R . P A 1
H92B H -0.129529 0.176500 -0.000303 0.321 Uiso 0.534(4) 1 calc R . P A 1
C93 C 0.019(3) 0.161(2) -0.0193(14) 0.268(11) Uani 0.534(4) 1 d D U P A 1
H93A H 0.004213 0.176054 -0.056536 0.402 Uiso 0.534(4) 1 calc R . P A 1
H93B H 0.095619 0.184433 -0.002942 0.402 Uiso 0.534(4) 1 calc R . P A 1
H93C H 0.010332 0.094659 -0.026397 0.402 Uiso 0.534(4) 1 calc R . P A 1
C88A C -0.018(3) 0.212(3) 0.0159(19) 0.266(11) Uani 0.466(4) 1 d D U P A -1
H88D H -0.028060 0.276179 0.018761 0.399 Uiso 0.466(4) 1 calc R . P A -1
H88E H -0.083236 0.173622 -0.006789 0.399 Uiso 0.466(4) 1 calc R . P A -1
H88F H -0.010775 0.203950 0.055530 0.399 Uiso 0.466(4) 1 calc R . P A -1
C89A C 0.076(2) 0.190(2) -0.0120(18) 0.273(12) Uani 0.466(4) 1 d D U P A -1
H89C H 0.063604 0.205891 -0.049573 0.328 Uiso 0.466(4) 1 calc R . P A -1
H89D H 0.134846 0.235708 0.011698 0.328 Uiso 0.466(4) 1 calc R . P A -1
C90A C 0.129(2) 0.1127(18) -0.0277(14) 0.243(11) Uani 0.466(4) 1 d D U P A -1
H90C H 0.092191 0.074063 -0.005357 0.291 Uiso 0.466(4) 1 calc R . P A -1
H90D H 0.098470 0.085514 -0.069147 0.291 Uiso 0.466(4) 1 calc R . P A -1
C91A C 0.232(2) 0.0882(17) -0.0283(15) 0.271(13) Uani 0.466(4) 1 d D U P A -1
H91C H 0.253462 0.100874 0.014451 0.326 Uiso 0.466(4) 1 calc R . P A -1
H91D H 0.272019 0.138657 -0.039904 0.326 Uiso 0.466(4) 1 calc R . P A -1
C92A C 0.295(2) 0.018(2) -0.0510(12) 0.278(14) Uani 0.466(4) 1 d D U P A -1
H92C H 0.315047 0.024179 -0.089824 0.334 Uiso 0.466(4) 1 calc R . P A -1
H92D H 0.244856 -0.039017 -0.058851 0.334 Uiso 0.466(4) 1 calc R . P A -1
C93A C 0.394(2) 0.0048(17) -0.0203(10) 0.218(11) Uani 0.466(4) 1 d D U P A -1
H93D H 0.425896 -0.048319 -0.043868 0.327 Uiso 0.466(4) 1 calc R . P A -1
H93E H 0.447762 0.058689 -0.013569 0.327 Uiso 0.466(4) 1 calc R . P A -1
H93F H 0.377015 -0.005007 0.017649 0.327 Uiso 0.466(4) 1 calc R . P A -1
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 0 -3 0.0742
-2 -5 33 0.1078
-17 -1 7 0.0634
1 5 -33 0.0716
13 7 13 0.0989
5 -21 5 0.0444
-12 -8 -13 0.0561
-3 21 -3 0.0663
9 15 6 0.0856
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
O1 Dy1 Br1 157.83(8) . . ?
O1 Dy1 O3 96.35(10) . . ?
O1 Dy1 O4 81.21(10) . . ?
O1 Dy1 O5 93.84(11) . . ?
O2 Dy1 Br1 95.90(7) . . ?
O2 Dy1 O1 105.86(10) . . ?
O2 Dy1 O3 84.10(11) . . ?
O2 Dy1 O4 167.76(10) . . ?
O2 Dy1 O5 85.04(12) . . ?
O3 Dy1 Br1 89.93(7) . . ?
O3 Dy1 O4 85.20(10) . . ?
O3 Dy1 O5 166.79(11) . . ?
O4 Dy1 Br1 78.15(6) . . ?
O5 Dy1 Br1 83.71(8) . . ?
O5 Dy1 O4 104.70(12) . . ?
C1 O1 Dy1 171.8(3) . . ?
C37 O2 Dy1 176.4(3) . . ?
C73 O3 Dy1 123.0(2) . . ?
C73 O3 C76 109.0(3) . . ?
C76 O3 Dy1 124.7(3) . . ?
C77 O4 Dy1 118.6(2) . . ?
C80 O4 Dy1 133.4(3) . . ?
C80 O4 C77 108.0(3) . . ?
C81 O5 Dy1 113.7(5) . . ?
C81A O5 Dy1 126.3(6) . . ?
C84 O5 Dy1 129.0(3) . . ?
C84 O5 C81 104.9(6) . . ?
C84 O5 C81A 103.6(6) . . ?
O1 C1 C2 121.2(4) . . ?
O1 C1 C6 121.2(4) . . ?
C6 C1 C2 117.6(4) . . ?
C1 C2 C7 120.3(4) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 C7 119.5(4) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C33 119.6(6) . . ?
C3 C4 C33A 121.9(7) . . ?
C5 C4 C3 116.8(4) . . ?
C5 C4 C33 123.4(7) . . ?
C5 C4 C33A 120.9(7) . . ?
C4 C5 H5 118.5 . . ?
C4 C5 C6 123.1(4) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C20 120.1(3) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C20 120.1(4) . . ?
C2 C7 H7 107.2 . . ?
C2 C7 C8 110.8(4) . . ?
C2 C7 C14 112.9(3) . . ?
C8 C7 H7 107.2 . . ?
C14 C7 H7 107.2 . . ?
C14 C7 C8 111.1(3) . . ?
C9 C8 C7 118.4(4) . . ?
C13 C8 C7 122.8(4) . . ?
C13 C8 C9 118.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.1(5) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.9(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C7 123.0(4) . . ?
C19 C14 C7 119.7(4) . . ?
C19 C14 C15 117.3(4) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 121.5(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C6 C20 H20 104.7 . . ?
C6 C20 H20A 109.4 . . ?
C6 C20 C27 111.9(5) . . ?
C6 C20 C27A 111.7(6) . . ?
C21 C20 C6 112.1(4) . . ?
C21 C20 H20 104.7 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 C27 117.3(5) . . ?
C21 C20 C27A 104.9(5) . . ?
C27 C20 H20 104.7 . . ?
C27A C20 H20A 109.4 . . ?
C22 C21 C20 122.7(4) . . ?
C26 C21 C20 120.2(4) . . ?
C26 C21 C22 117.1(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(6) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.9(5) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C32 C27 C20 119.3(5) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C20 120.6(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C32A C27A C20 116.6(6) . . ?
C32A C27A C28A 120.0 . . ?
C28A C27A C20 123.4(6) . . ?
C27A C32A H32A 120.0 . . ?
C27A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C34 C33 C4 106.4(11) . . ?
C35 C33 C4 111.0(11) . . ?
C35 C33 C34 108.2(9) . . ?
C36 C33 C4 111.3(16) . . ?
C36 C33 C34 108.4(9) . . ?
C36 C33 C35 111.3(10) . . ?
C34A C33A C4 105.6(13) . . ?
C35A C33A C4 112.5(12) . . ?
C35A C33A C34A 106.0(10) . . ?
C35A C33A C36A 109.8(10) . . ?
C36A C33A C4 115.1(17) . . ?
C36A C33A C34A 107.1(10) . . ?
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 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 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 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O2 C37 C38 122.3(4) . . ?
O2 C37 C42 120.4(4) . . ?
C42 C37 C38 117.3(4) . . ?
C37 C38 C43 120.1(4) . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 C43 120.1(4) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.9(4) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 C41 117.0(4) . . ?
C39 C40 C69 122.0(4) . . ?
C41 C40 C69 121.0(4) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.5(4) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C56 121.1(4) . . ?
C41 C42 C37 120.5(4) . . ?
C41 C42 C56 118.3(4) . . ?
C38 C43 H43 106.9 . . ?
C38 C43 C44 113.8(3) . . ?
C44 C43 H43 106.9 . . ?
C50 C43 C38 111.9(4) . . ?
C50 C43 H43 106.9 . . ?
C50 C43 C44 110.1(3) . . ?
C45 C44 C43 124.9(4) . . ?
C45 C44 C49 117.4(5) . . ?
C49 C44 C43 117.7(4) . . ?
C44 C45 H45 119.3 . . ?
C44 C45 C46 121.3(5) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(5) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 118.9(5) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.7(5) . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C43 120.3(4) . . ?
C55 C50 C43 122.5(4) . . ?
C55 C50 C51 117.2(4) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(5) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(5) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(5) . . ?
C55 C54 H54 119.9 . . ?
C50 C55 H55 119.0 . . ?
C54 C55 C50 121.9(5) . . ?
C54 C55 H55 119.0 . . ?
C42 C56 H56 107.4 . . ?
C57 C56 C42 109.0(4) . . ?
C57 C56 H56 107.4 . . ?
C63 C56 C42 112.5(4) . . ?
C63 C56 H56 107.4 . . ?
C63 C56 C57 112.9(3) . . ?
C58 C57 C56 119.3(4) . . ?
C58 C57 C62 117.3(5) . . ?
C62 C57 C56 123.4(4) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.3(5) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.2(5) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 120.2 . . ?
C61 C60 C59 119.5(5) . . ?
C61 C60 H60 120.2 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.0(5) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(5) . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C56 119.1(4) . . ?
C68 C63 C56 123.1(4) . . ?
C68 C63 C64 117.7(4) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.1(5) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(5) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.5(5) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.9(5) . . ?
C67 C68 H68 119.6 . . ?
C40 C69 C70A 108.7(5) . . ?
C40 C69 C71 110.4(5) . . ?
C40 C69 C71A 106.4(5) . . ?
C40 C69 C72 111.0(5) . . ?
C70 C69 C40 115.3(5) . . ?
C70 C69 C71 110.8(8) . . ?
C70 C69 C72 105.1(7) . . ?
C70A C69 C71A 108.6(6) . . ?
C71 C69 C72 103.6(6) . . ?
C72A C69 C40 112.6(5) . . ?
C72A C69 C70A 111.1(7) . . ?
C72A C69 C71A 109.3(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C70A H70D 109.5 . . ?
C69 C70A H70E 109.5 . . ?
C69 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C71A H71D 109.5 . . ?
C69 C71A H71E 109.5 . . ?
C69 C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C72A H72D 109.5 . . ?
C69 C72A H72E 109.5 . . ?
C69 C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
O3 C73 H73A 110.5 . . ?
O3 C73 H73B 110.5 . . ?
O3 C73 C74 106.4(4) . . ?
H73A C73 H73B 108.6 . . ?
C74 C73 H73A 110.5 . . ?
C74 C73 H73B 110.5 . . ?
C73 C74 H74A 111.1 . . ?
C73 C74 H74B 111.1 . . ?
H74A C74 H74B 109.1 . . ?
C75 C74 C73 103.3(4) . . ?
C75 C74 H74A 111.1 . . ?
C75 C74 H74B 111.1 . . ?
C74 C75 H75A 111.4 . . ?
C74 C75 H75B 111.4 . . ?
C74 C75 C76 101.7(4) . . ?
H75A C75 H75B 109.3 . . ?
C76 C75 H75A 111.4 . . ?
C76 C75 H75B 111.4 . . ?
O3 C76 C75 104.2(4) . . ?
O3 C76 H76A 110.9 . . ?
O3 C76 H76B 110.9 . . ?
C75 C76 H76A 110.9 . . ?
C75 C76 H76B 110.9 . . ?
H76A C76 H76B 108.9 . . ?
O4 C77 H77A 110.7 . . ?
O4 C77 H77B 110.7 . . ?
O4 C77 C78 105.1(4) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
C77 C78 H78A 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
C79 C78 C77 108.1(5) . . ?
C79 C78 H78A 110.1 . . ?
C79 C78 H78B 110.1 . . ?
C78 C79 H79A 110.0 . . ?
C78 C79 H79B 110.0 . . ?
C78 C79 C80 108.3(5) . . ?
H79A C79 H79B 108.4 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
O4 C80 H80A 110.2 . . ?
O4 C80 H80B 110.2 . . ?
C79 C80 O4 107.7(4) . . ?
C79 C80 H80A 110.2 . . ?
C79 C80 H80B 110.2 . . ?
H80A C80 H80B 108.5 . . ?
O5 C81 H81A 110.7 . . ?
O5 C81 H81B 110.7 . . ?
H81A C81 H81B 108.8 . . ?
C82 C81 O5 105.2(8) . . ?
C82 C81 H81A 110.7 . . ?
C82 C81 H81B 110.7 . . ?
O5 C81A H81C 111.0 . . ?
O5 C81A H81D 111.0 . . ?
O5 C81A C82 103.7(9) . . ?
H81C C81A H81D 109.0 . . ?
C82 C81A H81C 111.0 . . ?
C82 C81A H81D 111.0 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
C81 C82 C83 103.0(8) . . ?
C81A C82 H82C 110.2 . . ?
C81A C82 H82D 110.2 . . ?
H82A C82 H82B 109.1 . . ?
H82C C82 H82D 108.5 . . ?
C83 C82 C81A 107.3(8) . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C83 C82 H82C 110.2 . . ?
C83 C82 H82D 110.2 . . ?
C82 C83 H83A 111.5 . . ?
C82 C83 H83B 111.5 . . ?
C82 C83 C84 101.5(6) . . ?
H83A C83 H83B 109.3 . . ?
C84 C83 H83A 111.5 . . ?
C84 C83 H83B 111.5 . . ?
O5 C84 C83 104.5(6) . . ?
O5 C84 H84A 110.9 . . ?
O5 C84 H84B 110.9 . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C85 C86 H86A 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C87 C86 C85 113.9(6) . . ?
C87 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C86 C87 C87 112.2(6) . 2_776 ?
C86 C87 H87A 109.2 . . ?
C86 C87 H87B 109.2 . . ?
C87 C87 H87A 109.2 2_776 . ?
C87 C87 H87B 109.2 2_776 . ?
H87A C87 H87B 107.9 . . ?
H88B C88 H88C 109.5 . . ?
H88B C88 H88A 109.5 . . ?
H88C C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C88 C89 H89A 106.9 . . ?
C88 C89 H89B 106.9 . . ?
C88 C89 C90 121.6(19) . . ?
H89A C89 H89B 106.7 . . ?
C90 C89 H89A 106.9 . . ?
C90 C89 H89B 106.9 . . ?
C89 C90 H90A 103.5 . . ?
C89 C90 H90B 103.5 . . ?
H90A C90 H90B 105.3 . . ?
C91 C90 C89 135(2) . . ?
C91 C90 H90A 103.5 . . ?
C91 C90 H90B 103.5 . . ?
C90 C91 H91A 101.8 . . ?
C90 C91 H91B 101.8 . . ?
C90 C91 C88A 156(3) . . ?
H91A C91 H91B 104.7 . . ?
C92 C91 C90 141(3) . . ?
C92 C91 H91A 101.8 . . ?
C92 C91 H91B 101.8 . . ?
C92 C91 C88A 15(3) . . ?
C88A C91 H91A 90.2 . . ?
C88A C91 H91B 95.1 . . ?
C91 C92 H92A 104.6 . . ?
C91 C92 H92B 104.6 . . ?
C91 C92 C93 131(3) . . ?
C91 C92 C89A 123(3) . . ?
H92A C92 H92B 105.7 . . ?
C93 C92 H92A 104.6 . . ?
C93 C92 H92B 104.6 . . ?
C93 C92 C89A 23.6(19) . . ?
C89A C92 H92A 87.8 . . ?
C89A C92 H92B 125.9 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
C92 C93 C90A 146(3) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C88A C93 C92 20(3) . . ?
C88A C93 H93A 106.8 . . ?
C88A C93 H93B 93.0 . . ?
C88A C93 H93C 126.9 . . ?
C88A C93 C90A 139(5) . . ?
C89A C93 C92 110(5) . . ?
C89A C93 H93A 93.5 . . ?
C89A C93 H93B 17.6 . . ?
C89A C93 H93C 123.6 . . ?
C89A C93 C88A 91(5) . . ?
C89A C93 C90A 61(3) . . ?
C90A C93 H93A 103.9 . . ?
C90A C93 H93B 50.8 . . ?
C90A C93 H93C 64.2 . . ?
C91 C88A H88D 103.5 . . ?
C91 C88A H88E 89.1 . . ?
C91 C88A H88F 25.7 . . ?
C93 C88A C91 127(4) . . ?
C93 C88A H88D 129.6 . . ?
C93 C88A H88E 76.4 . . ?
C93 C88A H88F 115.3 . . ?
C93 C88A C89A 34(2) . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C89A C88A C91 133(3) . . ?
C89A C88A H88D 109.5 . . ?
C89A C88A H88E 109.5 . . ?
C89A C88A H88F 109.5 . . ?
C92 C89A H89C 105.2 . . ?
C92 C89A H89D 111.5 . . ?
C93 C89A C92 47(3) . . ?
C93 C89A C88A 55(4) . . ?
C93 C89A H89C 88.5 . . ?
C93 C89A H89D 157.5 . . ?
C93 C89A C90A 90(4) . . ?
C88A C89A C92 10(3) . . ?
C88A C89A H89C 103.4 . . ?
C88A C89A H89D 103.4 . . ?
H89C C89A H89D 105.2 . . ?
C90A C89A C92 126(3) . . ?
C90A C89A C88A 135(3) . . ?
C90A C89A H89C 103.4 . . ?
C90A C89A H89D 103.4 . . ?
C93 C90A H90C 82.9 . . ?
C93 C90A H90D 86.3 . . ?
C89A C90A C93 29.3(19) . . ?
C89A C90A H90C 102.3 . . ?
C89A C90A H90D 102.3 . . ?
H90C C90A H90D 104.8 . . ?
C91A C90A C93 168(3) . . ?
C91A C90A C89A 139(3) . . ?
C91A C90A H90C 102.3 . . ?
C91A C90A H90D 102.3 . . ?
C90A C91A H91C 101.0 . . ?
C90A C91A H91D 101.0 . . ?
C90A C91A C92A 144(3) . . ?
H91C C91A H91D 104.5 . . ?
C92A C91A H91C 101.0 . . ?
C92A C91A H91D 101.0 . . ?
C91A C92A H92C 106.7 . . ?
C91A C92A H92D 106.7 . . ?
C91A C92A C93A 122(2) . . ?
H92C C92A H92D 106.6 . . ?
C93A C92A H92C 106.7 . . ?
C93A C92A H92D 106.7 . . ?
C92A C93A H93D 109.5 . . ?
C92A C93A H93E 109.5 . . ?
C92A C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 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 Br1 2.8301(5) . ?
Dy1 O1 2.130(3) . ?
Dy1 O2 2.106(3) . ?
Dy1 O3 2.376(3) . ?
Dy1 O4 2.447(3) . ?
Dy1 O5 2.393(3) . ?
O1 C1 1.336(4) . ?
O2 C37 1.341(5) . ?
O3 C73 1.450(5) . ?
O3 C76 1.460(5) . ?
O4 C77 1.466(5) . ?
O4 C80 1.451(5) . ?
O5 C81 1.531(10) . ?
O5 C81A 1.431(12) . ?
O5 C84 1.421(6) . ?
C1 C2 1.420(5) . ?
C1 C6 1.410(6) . ?
C2 C3 1.383(6) . ?
C2 C7 1.526(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 C5 1.379(6) . ?
C4 C33 1.541(10) . ?
C4 C33A 1.556(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C20 1.521(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.543(6) . ?
C7 C14 1.528(6) . ?
C8 C9 1.400(6) . ?
C8 C13 1.377(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(6) . ?
C14 C19 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 H20A 1.0000 . ?
C20 C21 1.520(6) . ?
C20 C27 1.534(6) . ?
C20 C27A 1.578(7) . ?
C21 C22 1.393(7) . ?
C21 C26 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C27A C32A 1.3900 . ?
C27A C28A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C33 C34 1.534(12) . ?
C33 C35 1.507(11) . ?
C33 C36 1.501(12) . ?
C33A C34A 1.545(12) . ?
C33A C35A 1.504(12) . ?
C33A C36A 1.518(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C38 1.420(5) . ?
C37 C42 1.414(5) . ?
C38 C39 1.390(6) . ?
C38 C43 1.534(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(6) . ?
C40 C41 1.390(6) . ?
C40 C69 1.530(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(6) . ?
C42 C56 1.536(6) . ?
C43 H43 1.0000 . ?
C43 C44 1.537(6) . ?
C43 C50 1.527(6) . ?
C44 C45 1.376(6) . ?
C44 C49 1.391(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(6) . ?
C50 C55 1.393(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(7) . ?
C55 H55 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.531(6) . ?
C56 C63 1.527(6) . ?
C57 C58 1.387(6) . ?
C57 C62 1.393(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(6) . ?
C63 C68 1.389(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.366(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.379(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.492(9) . ?
C69 C70A 1.540(9) . ?
C69 C71 1.558(9) . ?
C69 C71A 1.563(8) . ?
C69 C72 1.566(8) . ?
C69 C72A 1.490(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.513(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.500(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.538(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.483(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.434(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.447(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.364(12) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82 1.495(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C82 C83 1.469(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.470(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.544(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.506(7) . ?
C87 C87 1.514(9) 2_776 ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 C89 1.394(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.404(16) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.373(14) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.367(16) . ?
C91 C88A 1.66(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.396(15) . ?
C92 C89A 1.81(4) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C88A 1.13(5) . ?
C93 C89A 0.77(4) . ?
C93 C90A 1.57(5) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C88A C89A 1.377(15) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.365(15) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C91A 1.333(14) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.382(15) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C92A C93A 1.423(16) . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 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 O3 C73 C74 -164.9(3) . . . . ?
Dy1 O3 C76 C75 140.4(3) . . . . ?
Dy1 O4 C77 C78 -161.5(4) . . . . ?
Dy1 O4 C80 C79 165.8(4) . . . . ?
Dy1 O5 C81 C82 159.4(6) . . . . ?
Dy1 O5 C81A C82 135.1(7) . . . . ?
Dy1 O5 C84 C83 -123.2(5) . . . . ?
O1 C1 C2 C3 175.9(4) . . . . ?
O1 C1 C2 C7 -9.6(6) . . . . ?
O1 C1 C6 C5 -175.6(4) . . . . ?
O1 C1 C6 C20 9.3(6) . . . . ?
O2 C37 C38 C39 178.7(4) . . . . ?
O2 C37 C38 C43 -1.3(6) . . . . ?
O2 C37 C42 C41 -179.7(4) . . . . ?
O2 C37 C42 C56 -1.7(6) . . . . ?
O3 C73 C74 C75 27.4(5) . . . . ?
O4 C77 C78 C79 -15.4(8) . . . . ?
O5 C81 C82 C83 -36.7(10) . . . . ?
O5 C81A C82 C83 10.7(13) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C7 C8 -80.3(5) . . . . ?
C1 C2 C7 C14 154.4(4) . . . . ?
C1 C6 C20 C21 87.7(5) . . . . ?
C1 C6 C20 C27 -138.1(5) . . . . ?
C1 C6 C20 C27A -155.0(5) . . . . ?
C2 C1 C6 C5 5.2(6) . . . . ?
C2 C1 C6 C20 -169.9(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C3 C4 C33 -174.6(8) . . . . ?
C2 C3 C4 C33A 174.7(9) . . . . ?
C2 C7 C8 C9 159.9(4) . . . . ?
C2 C7 C8 C13 -23.9(5) . . . . ?
C2 C7 C14 C15 106.7(5) . . . . ?
C2 C7 C14 C19 -72.4(5) . . . . ?
C3 C2 C7 C8 94.2(5) . . . . ?
C3 C2 C7 C14 -31.1(6) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C4 C33 C34 78.9(11) . . . . ?
C3 C4 C33 C35 -38.6(13) . . . . ?
C3 C4 C33 C36 -163.2(10) . . . . ?
C3 C4 C33A C34A 56.0(13) . . . . ?
C3 C4 C33A C35A -59.2(14) . . . . ?
C3 C4 C33A C36A 173.9(10) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
C4 C5 C6 C20 173.0(4) . . . . ?
C5 C4 C33 C34 -97.3(10) . . . . ?
C5 C4 C33 C35 145.2(9) . . . . ?
C5 C4 C33 C36 20.6(13) . . . . ?
C5 C4 C33A C34A -131.4(10) . . . . ?
C5 C4 C33A C35A 113.4(11) . . . . ?
C5 C4 C33A C36A -13.5(15) . . . . ?
C5 C6 C20 C21 -87.4(5) . . . . ?
C5 C6 C20 C27 46.8(6) . . . . ?
C5 C6 C20 C27A 29.9(7) . . . . ?
C6 C1 C2 C3 -4.8(6) . . . . ?
C6 C1 C2 C7 169.7(4) . . . . ?
C6 C20 C21 C22 26.9(6) . . . . ?
C6 C20 C21 C26 -155.1(4) . . . . ?
C6 C20 C27 C32 71.7(7) . . . . ?
C6 C20 C27 C28 -104.7(6) . . . . ?
C6 C20 C27A C32A 72.0(8) . . . . ?
C6 C20 C27A C28A -107.4(7) . . . . ?
C7 C2 C3 C4 -173.2(4) . . . . ?
C7 C8 C9 C10 177.5(4) . . . . ?
C7 C8 C13 C12 -177.5(4) . . . . ?
C7 C14 C15 C16 -179.3(4) . . . . ?
C7 C14 C19 C18 179.5(4) . . . . ?
C8 C7 C14 C15 -18.5(6) . . . . ?
C8 C7 C14 C19 162.4(4) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C8 C13 C12 -1.3(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 C8 1.0(7) . . . . ?
C13 C8 C9 C10 1.1(6) . . . . ?
C14 C7 C8 C9 -73.7(5) . . . . ?
C14 C7 C8 C13 102.5(5) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C14 C19 C18 0.4(7) . . . . ?
C15 C16 C17 C18 0.3(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C14 -0.2(8) . . . . ?
C19 C14 C15 C16 -0.3(7) . . . . ?
C20 C21 C22 C23 178.0(5) . . . . ?
C20 C21 C26 C25 -178.6(5) . . . . ?
C20 C27 C32 C31 -176.4(9) . . . . ?
C20 C27 C28 C29 176.4(9) . . . . ?
C20 C27A C32A C31A -179.4(10) . . . . ?
C20 C27A C28A C29A 179.4(11) . . . . ?
C21 C20 C27 C32 -156.7(5) . . . . ?
C21 C20 C27 C28 26.9(8) . . . . ?
C21 C20 C27A C32A -166.4(6) . . . . ?
C21 C20 C27A C28A 14.2(8) . . . . ?
C21 C22 C23 C24 0.2(11) . . . . ?
C22 C21 C26 C25 -0.5(8) . . . . ?
C22 C23 C24 C25 0.4(11) . . . . ?
C23 C24 C25 C26 -1.0(10) . . . . ?
C24 C25 C26 C21 1.1(9) . . . . ?
C26 C21 C22 C23 -0.1(8) . . . . ?
C27 C20 C21 C22 -104.7(7) . . . . ?
C27 C20 C21 C26 73.3(7) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C27A C20 C21 C22 -94.5(7) . . . . ?
C27A C20 C21 C26 83.5(7) . . . . ?
C27A C32A C31A C30A 0.0 . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C33 C4 C5 C6 174.8(8) . . . . ?
C33A C4 C5 C6 -174.4(9) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C37 C38 C43 C44 121.6(4) . . . . ?
C37 C38 C43 C50 -112.7(4) . . . . ?
C37 C42 C56 C57 141.4(4) . . . . ?
C37 C42 C56 C63 -92.5(5) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C38 C37 C42 C56 178.3(4) . . . . ?
C38 C39 C40 C41 1.2(6) . . . . ?
C38 C39 C40 C69 -179.1(4) . . . . ?
C38 C43 C44 C45 -9.1(7) . . . . ?
C38 C43 C44 C49 173.2(5) . . . . ?
C38 C43 C50 C51 107.4(4) . . . . ?
C38 C43 C50 C55 -73.9(5) . . . . ?
C39 C38 C43 C44 -58.3(5) . . . . ?
C39 C38 C43 C50 67.3(5) . . . . ?
C39 C40 C41 C42 -2.2(6) . . . . ?
C39 C40 C69 C70 -161.8(8) . . . . ?
C39 C40 C69 C70A -107.2(6) . . . . ?
C39 C40 C69 C71 71.7(7) . . . . ?
C39 C40 C69 C71A 136.0(6) . . . . ?
C39 C40 C69 C72 -42.5(7) . . . . ?
C39 C40 C69 C72A 16.3(8) . . . . ?
C40 C41 C42 C37 1.5(7) . . . . ?
C40 C41 C42 C56 -176.5(4) . . . . ?
C41 C40 C69 C70 17.9(9) . . . . ?
C41 C40 C69 C70A 72.5(7) . . . . ?
C41 C40 C69 C71 -108.5(6) . . . . ?
C41 C40 C69 C71A -44.2(7) . . . . ?
C41 C40 C69 C72 137.3(6) . . . . ?
C41 C40 C69 C72A -164.0(6) . . . . ?
C41 C42 C56 C57 -40.5(5) . . . . ?
C41 C42 C56 C63 85.5(5) . . . . ?
C42 C37 C38 C39 -1.4(6) . . . . ?
C42 C37 C38 C43 178.7(4) . . . . ?
C42 C56 C57 C58 -64.2(5) . . . . ?
C42 C56 C57 C62 113.5(4) . . . . ?
C42 C56 C63 C64 160.2(4) . . . . ?
C42 C56 C63 C68 -23.7(6) . . . . ?
C43 C38 C39 C40 -179.4(4) . . . . ?
C43 C44 C45 C46 179.9(5) . . . . ?
C43 C44 C49 C48 179.8(7) . . . . ?
C43 C50 C51 C52 179.4(4) . . . . ?
C43 C50 C55 C54 -179.6(5) . . . . ?
C44 C43 C50 C51 -124.9(4) . . . . ?
C44 C43 C50 C55 53.8(6) . . . . ?
C44 C45 C46 C47 0.8(10) . . . . ?
C45 C44 C49 C48 1.9(11) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 C49 -1.8(14) . . . . ?
C47 C48 C49 C44 0.1(14) . . . . ?
C49 C44 C45 C46 -2.4(9) . . . . ?
C50 C43 C44 C45 -135.6(5) . . . . ?
C50 C43 C44 C49 46.7(7) . . . . ?
C50 C51 C52 C53 0.4(7) . . . . ?
C51 C50 C55 C54 -0.9(7) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C52 C53 C54 C55 1.1(8) . . . . ?
C53 C54 C55 C50 0.0(8) . . . . ?
C55 C50 C51 C52 0.6(7) . . . . ?
C56 C57 C58 C59 177.3(4) . . . . ?
C56 C57 C62 C61 -177.8(4) . . . . ?
C56 C63 C64 C65 175.9(4) . . . . ?
C56 C63 C68 C67 -176.1(4) . . . . ?
C57 C56 C63 C64 -76.0(5) . . . . ?
C57 C56 C63 C68 100.2(5) . . . . ?
C57 C58 C59 C60 1.0(8) . . . . ?
C58 C57 C62 C61 -0.1(7) . . . . ?
C58 C59 C60 C61 -0.8(8) . . . . ?
C59 C60 C61 C62 0.2(8) . . . . ?
C60 C61 C62 C57 0.3(8) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C63 C56 C57 C58 170.0(4) . . . . ?
C63 C56 C57 C62 -12.3(6) . . . . ?
C63 C64 C65 C66 0.9(8) . . . . ?
C64 C63 C68 C67 0.1(7) . . . . ?
C64 C65 C66 C67 -0.9(8) . . . . ?
C65 C66 C67 C68 0.5(8) . . . . ?
C66 C67 C68 C63 -0.1(8) . . . . ?
C68 C63 C64 C65 -0.5(7) . . . . ?
C69 C40 C41 C42 178.0(4) . . . . ?
C73 O3 C76 C75 -19.6(5) . . . . ?
C73 C74 C75 C76 -38.2(5) . . . . ?
C74 C75 C76 O3 35.9(4) . . . . ?
C76 O3 C73 C74 -4.5(5) . . . . ?
C77 O4 C80 C79 -11.9(6) . . . . ?
C77 C78 C79 C80 8.4(9) . . . . ?
C78 C79 C80 O4 2.1(8) . . . . ?
C80 O4 C77 C78 16.6(6) . . . . ?
C81 O5 C84 C83 15.4(8) . . . . ?
C81 C82 C83 C84 46.5(10) . . . . ?
C81A O5 C84 C83 45.5(9) . . . . ?
C81A C82 C83 C84 15.7(11) . . . . ?
C82 C83 C84 O5 -37.1(8) . . . . ?
C84 O5 C81 C82 13.5(10) . . . . ?
C84 O5 C81A C82 -33.9(11) . . . . ?
C85 C86 C87 C87 175.3(6) . . . 2_776 ?
C88 C89 C90 C91 174(3) . . . . ?
C89 C90 C91 C92 160(4) . . . . ?
C89 C90 C91 C88A 167(5) . . . . ?
C90 C91 C92 C93 -133(5) . . . . ?
C90 C91 C92 C89A -161(4) . . . . ?
C90 C91 C88A C93 -103(8) . . . . ?
C90 C91 C88A C89A -147(6) . . . . ?
C91 C92 C93 C88A -94(11) . . . . ?
C91 C92 C93 C89A -79(6) . . . . ?
C91 C92 C93 C90A -12(7) . . . . ?
C91 C92 C89A C93 118(6) . . . . ?
C91 C92 C89A C88A -89(16) . . . . ?
C91 C92 C89A C90A 71(6) . . . . ?
C91 C88A C89A C92 71(14) . . . . ?
C91 C88A C89A C93 95(7) . . . . ?
C91 C88A C89A C90A 48(8) . . . . ?
C92 C91 C88A C93 -85(11) . . . . ?
C92 C91 C88A C89A -129(11) . . . . ?
C92 C93 C88A C91 51(7) . . . . ?
C92 C93 C88A C89A 165(9) . . . . ?
C92 C93 C89A C88A -5(3) . . . . ?
C92 C93 C89A C90A 144(3) . . . . ?
C92 C93 C90A C89A -82(7) . . . . ?
C92 C93 C90A C91A -68(20) . . . . ?
C92 C89A C90A C93 32(3) . . . . ?
C92 C89A C90A C91A -144(5) . . . . ?
C93 C92 C89A C88A 153(16) . . . . ?
C93 C92 C89A C90A -47(5) . . . . ?
C93 C88A C89A C92 -23(14) . . . . ?
C93 C88A C89A C90A -47(6) . . . . ?
C93 C89A C90A C91A -176(6) . . . . ?
C93 C90A C91A C92A -175(14) . . . . ?
C88A C91 C92 C93 59(8) . . . . ?
C88A C91 C92 C89A 31(7) . . . . ?
C88A C93 C89A C92 5(3) . . . . ?
C88A C93 C89A C90A 149(4) . . . . ?
C88A C93 C90A C89A -51(6) . . . . ?
C88A C93 C90A C91A -37(21) . . . . ?
C88A C89A C90A C93 37(5) . . . . ?
C88A C89A C90A C91A -139(6) . . . . ?
C89A C92 C93 C88A -16(9) . . . . ?
C89A C92 C93 C90A 66(6) . . . . ?
C89A C93 C88A C91 -115(6) . . . . ?
C89A C93 C90A C91A 14(19) . . . . ?
C89A C90A C91A C92A -165(5) . . . . ?
C90A C93 C88A C91 -72(7) . . . . ?
C90A C93 C88A C89A 43(4) . . . . ?
C90A C93 C89A C92 -144(3) . . . . ?
C90A C93 C89A C88A -149(4) . . . . ?
C90A C91A C92A C93A -150(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.9794 0.4650 -3.0818 -0.0411 0.5249 0.8502
-1.5903 -4.9816 33.2767 0.0717 -0.9043 0.4208
-16.8241 -1.0139 6.7484 0.0483 -0.6159 -0.7863
1.4171 4.9827 -33.2843 -0.0714 0.9000 -0.4300
12.5431 7.0000 12.8330 -0.4253 -0.0325 0.9045
5.3731 -20.9539 4.9710 0.9647 0.0766 0.2521
-12.2099 -7.8187 -12.5142 0.4621 0.0354 -0.8861
-3.0623 21.1930 -2.6298 -0.9927 -0.0786 -0.0914
8.9830 14.9787 5.9787 -0.7642 0.0297 0.6493
