#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:08:24 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558076.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_1558076
loop_
_publ_author_name
'He, Mian'
'Guo, Fu-Sheng'
'Tang, Jinkui'
'Mansikkamäki, Akseli'
'Layfield, Richard A.'
_publ_section_title
;
 Fulvalene as a platform for the synthesis of a dimetallic dysprosocenium
 single-molecule magnet.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              5745
_journal_page_last               5752
_journal_paper_doi               10.1039/d0sc02033h
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C34 H72 B4 Dy2 O2'
_chemical_formula_sum            'C34 H72 B4 Dy2 O2'
_chemical_formula_weight         881.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.987(4)
_cell_angle_beta                 105.704(4)
_cell_angle_gamma                107.788(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0067(5)
_cell_length_b                   14.2962(7)
_cell_length_c                   16.3689(8)
_cell_measurement_reflns_used    5651
_cell_measurement_temperature    220
_cell_measurement_theta_max      71.0180
_cell_measurement_theta_min      4.7850
_cell_volume                     2061.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      220
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -17.00   1.00    8.21    --  -36.75 -77.00 -90.00   78
  2  ω    -24.00  30.00   1.00    8.21    --  -36.75  77.00  30.00   54
  3  ω     68.00 101.00   1.00    8.21    --   36.75  77.00 120.00   33
  4  ω    -24.00  75.00   1.00    8.21    --   36.75 -99.00 120.00   99
  5  ω      9.00  40.00   1.00    8.21    --   36.75 -19.00 120.00   31
  6  ω    -21.00  76.00   1.00    8.21    --   36.75 -99.00   0.00   97
  7  ω     18.00  98.00   1.00    8.21    --   36.75  77.00-150.00   80
  8  ω     39.00 118.00   1.00   20.85    --  107.00 -45.00 -60.00   79
  9  ω     37.00 126.00   1.00   20.85    --  107.00 -30.00  90.00   89
 10  ω     39.00  82.00   1.00   20.85    --  107.00 -45.00  60.00   43
 11  ω     95.00 159.00   1.00   20.85    --  107.00  61.00 150.00   64
 12  ω     64.00 119.00   1.00   20.85    --  107.00 -91.00 158.06   55
 13  ω     39.00 120.00   1.00   20.85    --  107.00 -89.00-143.34   81
 14  ω     36.00  79.00   1.00   20.85    --  107.00 -15.00-120.00   43
 15  ω    118.00 175.00   1.00   20.85    --  107.00  77.00-150.00   57
 16  ω     71.00 115.00   1.00   20.85    --  107.00 -90.00  42.18   44
 17  ω     52.00  84.00   1.00   20.85    --  107.00-111.00-180.00   32
 18  ω    116.00 145.00   1.00   20.85    --  107.00 -15.00-120.00   29
 19  ω     39.00 115.00   1.00   20.85    --  107.00 -45.00-150.00   76
 20  ω     86.00 176.00   1.00   20.85    --  107.00  30.00 -90.00   90
 21  ω     65.00 108.00   1.00   20.85    --  107.00 -91.00  82.63   43
 22  ω     72.00 129.00   1.00   20.85    --  107.00 -91.00 -61.17   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0505645000
_diffrn_orient_matrix_UB_12      -0.0849561000
_diffrn_orient_matrix_UB_13      -0.0864175000
_diffrn_orient_matrix_UB_21      0.1415532000
_diffrn_orient_matrix_UB_22      0.0574827000
_diffrn_orient_matrix_UB_23      -0.0182247000
_diffrn_orient_matrix_UB_31      0.0841516000
_diffrn_orient_matrix_UB_32      -0.0580518000
_diffrn_orient_matrix_UB_33      0.0506653000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13654
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.386
_diffrn_reflns_theta_min         3.381
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0346
_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)+(0.0324P)²+0.7966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6524
_reflns_number_total             7793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02033h2.cif
_cod_data_source_block           exp_1973
_cod_depositor_comments
;Adding full bibliography for 1558076--1558078.cif.

 Adding full bibliography for 1558076--1558078.cif.
;
_cod_original_cell_volume        2061.03(19)
_cod_database_code               1558076
_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   0.113
_shelx_estimated_absorpt_t_min   0.068
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,
 H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,
 H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,
 H21b,H21c), C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c),
 C26(H26a,H26b,H26c)
;
_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 1.820
_oxdiff_exptl_absorpt_empirical_full_min 0.730
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 0.25178(3) 0.84578(2) 0.62047(2) 0.04022(8) Uani 1 1 d . . . . .
B1 B 0.2256(8) 0.9003(6) 0.4813(5) 0.0640(17) Uani 1 1 d . . . . .
H1A H 0.268(6) 0.836(4) 0.489(3) 0.047(13) Uiso 1 1 d . . . . .
H1B H 0.109(6) 0.869(4) 0.483(4) 0.061(16) Uiso 1 1 d . . . . .
B2 B 0.0297(7) 0.6871(5) 0.5860(4) 0.0573(15) Uani 1 1 d . . . . .
H2A H 0.001(5) 0.751(4) 0.567(3) 0.045(13) Uiso 1 1 d . . . . .
H2B H 0.093(5) 0.728(3) 0.663(3) 0.041(12) Uiso 1 1 d . . . . .
Dy2 Dy 0.28200(3) 0.64855(2) 0.87710(2) 0.03544(7) Uani 1 1 d . . . . .
B3 B 0.2261(7) 0.8063(5) 0.9133(4) 0.0501(13) Uani 1 1 d . . . . .
H3A H 0.348(5) 0.808(3) 0.942(3) 0.037(12) Uiso 1 1 d . . . . .
H3B H 0.196(4) 0.772(3) 0.837(3) 0.027(10) Uiso 1 1 d . . . . .
B4 B 0.3272(8) 0.5880(6) 1.0125(4) 0.0589(16) Uani 1 1 d . . . . .
H4A H 0.433(6) 0.656(4) 1.012(3) 0.050(14) Uiso 1 1 d . . . . .
H4B H 0.247(7) 0.624(4) 1.008(4) 0.065(17) Uiso 1 1 d . . . . .
O1 O 0.1402(4) 0.9486(3) 0.6804(2) 0.0498(8) Uani 1 1 d . . . . .
O2 O 0.0292(3) 0.5459(3) 0.8192(2) 0.0483(8) Uani 1 1 d . . . . .
C1 C 0.4517(4) 0.7938(3) 0.7317(3) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.5035(4) 0.8082(3) 0.6591(3) 0.0337(8) Uani 1 1 d . . . . .
C3 C 0.5417(5) 0.9125(3) 0.6634(3) 0.0369(9) Uani 1 1 d . . . . .
H3 H 0.577862 0.943085 0.623293 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5182(5) 0.9649(3) 0.7362(3) 0.0357(8) Uani 1 1 d . . . . .
C5 C 0.4593(4) 0.8911(3) 0.7763(3) 0.0341(8) Uani 1 1 d . . . . .
H5 H 0.429244 0.903907 0.825384 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4290(4) 0.7024(3) 0.7665(3) 0.0322(8) Uani 1 1 d . . . . .
C7 C 0.5333(4) 0.6899(3) 0.8393(3) 0.0324(8) Uani 1 1 d . . . . .
C8 C 0.4787(4) 0.5838(3) 0.8344(3) 0.0341(8) Uani 1 1 d . . . . .
H8 H 0.525508 0.553654 0.874140 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3452(5) 0.5302(3) 0.7618(3) 0.0371(9) Uani 1 1 d . . . . .
C10 C 0.3135(4) 0.6056(3) 0.7219(3) 0.0348(8) Uani 1 1 d . . . . .
H10 H 0.228330 0.592788 0.673102 0.042 Uiso 1 1 calc R . . . .
C11 C 0.5274(6) 0.7308(4) 0.5912(3) 0.0448(10) Uani 1 1 d . . . . .
C12 C 0.3810(7) 0.6451(4) 0.5287(4) 0.0666(15) Uani 1 1 d . . . . .
H12A H 0.330170 0.608553 0.562964 0.100 Uiso 1 1 calc GR . . . .
H12B H 0.402837 0.598186 0.488728 0.100 Uiso 1 1 calc GR . . . .
H12C H 0.317370 0.674468 0.494833 0.100 Uiso 1 1 calc GR . . . .
C13 C 0.6030(8) 0.7854(5) 0.5338(4) 0.0730(18) Uani 1 1 d . . . . .
H13A H 0.541525 0.818491 0.503533 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.615199 0.735978 0.490600 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.700272 0.836497 0.570897 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.6289(7) 0.6808(5) 0.6386(4) 0.0659(15) Uani 1 1 d . . . . .
H14A H 0.724653 0.733285 0.676248 0.099 Uiso 1 1 calc GR . . . .
H14B H 0.644090 0.633444 0.595179 0.099 Uiso 1 1 calc GR . . . .
H14C H 0.582268 0.644108 0.674362 0.099 Uiso 1 1 calc GR . . . .
C15 C 0.5698(5) 1.0813(3) 0.7725(3) 0.0422(10) Uani 1 1 d . . . . .
C16 C 0.5351(8) 1.1322(4) 0.6979(4) 0.0701(17) Uani 1 1 d . . . . .
H16A H 0.585565 1.117761 0.657218 0.105 Uiso 1 1 calc GR . . . .
H16B H 0.569684 1.205564 0.723102 0.105 Uiso 1 1 calc GR . . . .
H16C H 0.428019 1.105286 0.666576 0.105 Uiso 1 1 calc GR . . . .
C17 C 0.4940(6) 1.1092(4) 0.8376(4) 0.0571(13) Uani 1 1 d . . . . .
H17A H 0.387233 1.086150 0.806773 0.086 Uiso 1 1 calc GR . . . .
H17B H 0.534550 1.182760 0.863069 0.086 Uiso 1 1 calc GR . . . .
H17C H 0.512348 1.076206 0.884290 0.086 Uiso 1 1 calc GR . . . .
C18 C 0.7385(6) 1.1227(4) 0.8210(4) 0.0693(17) Uani 1 1 d . . . . .
H18A H 0.760976 1.087562 0.865573 0.104 Uiso 1 1 calc GR . . . .
H18B H 0.773315 1.195410 0.849207 0.104 Uiso 1 1 calc GR . . . .
H18C H 0.788393 1.111284 0.779192 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.6832(5) 0.7672(3) 0.9076(3) 0.0399(9) Uani 1 1 d . . . . .
C20 C 0.6633(6) 0.8502(4) 0.9704(3) 0.0578(13) Uani 1 1 d . . . . .
H20A H 0.614803 0.887491 0.936638 0.087 Uiso 1 1 calc GR . . . .
H20B H 0.760440 0.896931 1.011863 0.087 Uiso 1 1 calc GR . . . .
H20C H 0.602151 0.818733 1.002479 0.087 Uiso 1 1 calc GR . . . .
C21 C 0.7658(6) 0.7134(4) 0.9649(4) 0.0626(14) Uani 1 1 d . . . . .
H21A H 0.705724 0.682058 0.997598 0.094 Uiso 1 1 calc GR . . . .
H21B H 0.861148 0.763195 1.006053 0.094 Uiso 1 1 calc GR . . . .
H21C H 0.782617 0.661119 0.927235 0.094 Uiso 1 1 calc GR . . . .
C22 C 0.7843(6) 0.8206(5) 0.8609(4) 0.0647(15) Uani 1 1 d . . . . .
H22A H 0.813834 0.771448 0.828778 0.097 Uiso 1 1 calc GR . . . .
H22B H 0.872737 0.875019 0.904434 0.097 Uiso 1 1 calc GR . . . .
H22C H 0.730608 0.849274 0.819967 0.097 Uiso 1 1 calc GR . . . .
C23 C 0.2666(6) 0.4149(3) 0.7242(3) 0.0483(11) Uani 1 1 d . . . . .
C24 C 0.2747(12) 0.3614(5) 0.7969(5) 0.145(5) Uani 1 1 d . . . . .
H24A H 0.376219 0.364955 0.822772 0.217 Uiso 1 1 calc GR . . . .
H24B H 0.207584 0.290271 0.772230 0.217 Uiso 1 1 calc GR . . . .
H24C H 0.245556 0.394664 0.842222 0.217 Uiso 1 1 calc GR . . . .
C25 C 0.1030(6) 0.3838(4) 0.6686(4) 0.0726(18) Uani 1 1 d . . . . .
H25A H 0.051933 0.409553 0.704320 0.109 Uiso 1 1 calc GR . . . .
H25B H 0.056683 0.309763 0.647439 0.109 Uiso 1 1 calc GR . . . .
H25C H 0.096144 0.412172 0.618620 0.109 Uiso 1 1 calc GR . . . .
C26 C 0.3448(9) 0.3793(5) 0.6653(6) 0.126(4) Uani 1 1 d . . . . .
H26A H 0.340100 0.413333 0.618808 0.188 Uiso 1 1 calc GR . . . .
H26B H 0.295892 0.305869 0.639163 0.188 Uiso 1 1 calc GR . . . .
H26C H 0.448500 0.395748 0.700024 0.188 Uiso 1 1 calc GR . . . .
C27 C 0.0836(7) 1.0220(5) 0.6471(4) 0.0708(17) Uani 1 1 d . . . . .
H27A H -0.004816 0.987373 0.593446 0.085 Uiso 1 1 calc R . . . .
H27B H 0.160183 1.072289 0.633735 0.085 Uiso 1 1 calc R . . . .
C28 C 0.0453(11) 1.0714(6) 0.7192(5) 0.102(3) Uani 1 1 d . . . . .
H28A H 0.129490 1.134225 0.756804 0.122 Uiso 1 1 calc R . . . .
H28B H -0.041478 1.089264 0.695048 0.122 Uiso 1 1 calc R . . . .
C29 C 0.0125(11) 1.0025(7) 0.7687(5) 0.106(3) Uani 1 1 d . . . . .
H29A H -0.095902 0.966502 0.750422 0.128 Uiso 1 1 calc R . . . .
H29B H 0.050720 1.038850 0.831705 0.128 Uiso 1 1 calc R . . . .
C30 C 0.0858(8) 0.9284(5) 0.7521(5) 0.0743(19) Uani 1 1 d . . . . .
H30A H 0.168968 0.938529 0.805243 0.089 Uiso 1 1 calc R . . . .
H30B H 0.014023 0.857916 0.735042 0.089 Uiso 1 1 calc R . . . .
C31 C -0.0752(6) 0.5629(5) 0.7481(5) 0.0727(18) Uani 1 1 d . . . . .
H31A H -0.054068 0.547609 0.693247 0.087 Uiso 1 1 calc R . . . .
H31B H -0.066760 0.634349 0.762694 0.087 Uiso 1 1 calc R . . . .
C32 C -0.2283(7) 0.4933(6) 0.7371(5) 0.088(2) Uani 1 1 d . . . . .
H32A H -0.279779 0.531018 0.764086 0.106 Uiso 1 1 calc R . . . .
H32B H -0.288240 0.460544 0.674430 0.106 Uiso 1 1 calc R . . . .
C33 C -0.2026(7) 0.4168(5) 0.7831(5) 0.084(2) Uani 1 1 d . . . . .
H33A H -0.196237 0.359789 0.743392 0.101 Uiso 1 1 calc R . . . .
H33B H -0.282821 0.389864 0.806149 0.101 Uiso 1 1 calc R . . . .
C34 C -0.0578(6) 0.4752(5) 0.8560(4) 0.0680(16) Uani 1 1 d . . . . .
H34A H -0.072774 0.512294 0.906898 0.082 Uiso 1 1 calc R . . . .
H34B H -0.007830 0.429437 0.874764 0.082 Uiso 1 1 calc R . . . .
H1C H 0.302(6) 0.960(4) 0.535(4) 0.058(16) Uiso 1 1 d . . . . .
H1D H 0.231(8) 0.931(6) 0.426(5) 0.11(3) Uiso 1 1 d . . . . .
H2C H 0.126(6) 0.681(4) 0.553(4) 0.064(16) Uiso 1 1 d . . . . .
H2D H -0.058(7) 0.622(5) 0.572(4) 0.074(18) Uiso 1 1 d . . . . .
H3C H 0.154(6) 0.744(4) 0.934(4) 0.064(16) Uiso 1 1 d . . . . .
H3D H 0.206(6) 0.872(4) 0.921(3) 0.063(16) Uiso 1 1 d . . . . .
H4C H 0.289(6) 0.526(4) 0.952(4) 0.065(17) Uiso 1 1 d . . . . .
H4D H 0.352(7) 0.560(5) 1.073(4) 0.08(2) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Dy1 C1 137.24(19) . . ?
B1 Dy1 C2 106.17(19) . . ?
B1 Dy1 C3 90.96(19) . . ?
B1 Dy1 C4 107.5(2) . . ?
B1 Dy1 C5 138.00(19) . . ?
B2 Dy1 B1 106.6(2) . . ?
B2 Dy1 C1 97.38(17) . . ?
B2 Dy1 C2 111.12(19) . . ?
B2 Dy1 C3 142.01(19) . . ?
B2 Dy1 C4 145.14(17) . . ?
B2 Dy1 C5 114.51(17) . . ?
O1 Dy1 B1 95.7(2) . . ?
O1 Dy1 B2 92.3(2) . . ?
O1 Dy1 C1 118.49(11) . . ?
O1 Dy1 C2 140.96(12) . . ?
O1 Dy1 C3 119.76(13) . . ?
O1 Dy1 C4 91.31(13) . . ?
O1 Dy1 C5 91.08(12) . . ?
C2 Dy1 C1 31.16(11) . . ?
C3 Dy1 C1 50.96(12) . . ?
C3 Dy1 C2 30.90(13) . . ?
C3 Dy1 C4 31.15(12) . . ?
C3 Dy1 C5 50.74(12) . . ?
C4 Dy1 C1 51.32(12) . . ?
C4 Dy1 C2 51.66(12) . . ?
C4 Dy1 C5 30.74(12) . . ?
C5 Dy1 C1 30.90(12) . . ?
C5 Dy1 C2 51.24(11) . . ?
B3 Dy2 C6 97.86(16) . . ?
B3 Dy2 C7 111.00(17) . . ?
B3 Dy2 C8 142.25(17) . . ?
B3 Dy2 C9 146.04(17) . . ?
B3 Dy2 C10 114.86(16) . . ?
B4 Dy2 B3 107.4(2) . . ?
B4 Dy2 C6 137.49(18) . . ?
B4 Dy2 C7 106.70(18) . . ?
B4 Dy2 C8 90.47(18) . . ?
B4 Dy2 C9 105.91(19) . . ?
B4 Dy2 C10 137.03(18) . . ?
O2 Dy2 B3 91.80(17) . . ?
O2 Dy2 B4 93.8(2) . . ?
O2 Dy2 C6 119.39(12) . . ?
O2 Dy2 C7 142.14(12) . . ?
O2 Dy2 C8 120.55(12) . . ?
O2 Dy2 C9 92.23(13) . . ?
O2 Dy2 C10 92.11(12) . . ?
C7 Dy2 C6 31.02(12) . . ?
C8 Dy2 C6 50.94(12) . . ?
C8 Dy2 C7 31.27(12) . . ?
C8 Dy2 C9 30.99(13) . . ?
C8 Dy2 C10 50.84(12) . . ?
C9 Dy2 C6 51.57(12) . . ?
C9 Dy2 C7 52.03(12) . . ?
C10 Dy2 C6 30.75(12) . . ?
C10 Dy2 C7 51.32(12) . . ?
C10 Dy2 C9 31.28(12) . . ?
C27 O1 Dy1 130.2(3) . . ?
C27 O1 C30 107.9(4) . . ?
C30 O1 Dy1 120.5(3) . . ?
C31 O2 Dy2 122.1(3) . . ?
C31 O2 C34 107.4(4) . . ?
C34 O2 Dy2 129.0(3) . . ?
C2 C1 Dy1 73.3(2) . . ?
C2 C1 C6 126.6(3) . . ?
C5 C1 Dy1 72.4(2) . . ?
C5 C1 C2 106.5(3) . . ?
C5 C1 C6 125.4(3) . . ?
C6 C1 Dy1 130.0(3) . . ?
C1 C2 Dy1 75.6(2) . . ?
C1 C2 C11 129.7(4) . . ?
C3 C2 Dy1 72.2(2) . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 C11 123.6(4) . . ?
C11 C2 Dy1 120.9(3) . . ?
C2 C3 Dy1 76.9(2) . . ?
C2 C3 C4 110.5(4) . . ?
C4 C3 Dy1 75.7(2) . . ?
C3 C4 Dy1 73.1(2) . . ?
C3 C4 C15 126.4(4) . . ?
C5 C4 Dy1 74.7(2) . . ?
C5 C4 C3 106.4(4) . . ?
C5 C4 C15 126.7(4) . . ?
C15 C4 Dy1 124.5(3) . . ?
C1 C5 Dy1 76.7(2) . . ?
C4 C5 Dy1 74.6(2) . . ?
C4 C5 C1 110.0(3) . . ?
C1 C6 Dy2 129.4(2) . . ?
C7 C6 Dy2 73.4(2) . . ?
C7 C6 C1 126.7(4) . . ?
C10 C6 Dy2 72.2(2) . . ?
C10 C6 C1 124.7(4) . . ?
C10 C6 C7 107.4(4) . . ?
C6 C7 Dy2 75.5(2) . . ?
C6 C7 C19 130.5(4) . . ?
C8 C7 Dy2 72.4(2) . . ?
C8 C7 C6 106.1(3) . . ?
C8 C7 C19 123.2(4) . . ?
C19 C7 Dy2 120.8(3) . . ?
C7 C8 Dy2 76.3(2) . . ?
C9 C8 Dy2 75.7(2) . . ?
C9 C8 C7 110.8(4) . . ?
C8 C9 Dy2 73.3(2) . . ?
C8 C9 C10 105.6(4) . . ?
C8 C9 C23 127.1(4) . . ?
C10 C9 Dy2 73.8(2) . . ?
C10 C9 C23 126.5(4) . . ?
C23 C9 Dy2 125.7(3) . . ?
C6 C10 Dy2 77.0(2) . . ?
C6 C10 C9 110.0(4) . . ?
C9 C10 Dy2 74.9(2) . . ?
C12 C11 C2 113.1(4) . . ?
C12 C11 C14 107.8(5) . . ?
C13 C11 C2 110.2(4) . . ?
C13 C11 C12 107.3(4) . . ?
C13 C11 C14 107.8(5) . . ?
C14 C11 C2 110.5(4) . . ?
C4 C15 C16 111.7(4) . . ?
C17 C15 C4 111.2(4) . . ?
C17 C15 C16 108.2(4) . . ?
C18 C15 C4 107.4(4) . . ?
C18 C15 C16 109.4(5) . . ?
C18 C15 C17 108.8(4) . . ?
C7 C19 C21 110.9(4) . . ?
C20 C19 C7 112.6(4) . . ?
C20 C19 C21 107.1(4) . . ?
C20 C19 C22 107.5(4) . . ?
C22 C19 C7 110.3(4) . . ?
C22 C19 C21 108.1(4) . . ?
C9 C23 C24 111.5(4) . . ?
C9 C23 C25 112.3(4) . . ?
C24 C23 C25 108.4(6) . . ?
C26 C23 C9 107.4(4) . . ?
C26 C23 C24 109.1(7) . . ?
C26 C23 C25 108.1(5) . . ?
O1 C27 C28 104.5(5) . . ?
C29 C28 C27 107.9(6) . . ?
C28 C29 C30 107.2(6) . . ?
O1 C30 C29 105.9(5) . . ?
O2 C31 C32 107.2(5) . . ?
C33 C32 C31 104.3(6) . . ?
C32 C33 C34 103.6(5) . . ?
O2 C34 C33 104.9(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 B1 2.506(6) . ?
Dy1 B2 2.490(6) . ?
Dy1 O1 2.338(3) . ?
Dy1 C1 2.698(4) . ?
Dy1 C2 2.668(4) . ?
Dy1 C3 2.607(4) . ?
Dy1 C4 2.640(4) . ?
Dy1 C5 2.641(4) . ?
Dy2 B3 2.498(6) . ?
Dy2 B4 2.496(6) . ?
Dy2 O2 2.324(3) . ?
Dy2 C6 2.696(4) . ?
Dy2 C7 2.668(4) . ?
Dy2 C8 2.619(4) . ?
Dy2 C9 2.648(4) . ?
Dy2 C10 2.635(4) . ?
O1 C27 1.454(6) . ?
O1 C30 1.457(6) . ?
O2 C31 1.449(6) . ?
O2 C34 1.449(6) . ?
C1 C2 1.441(5) . ?
C1 C5 1.423(5) . ?
C1 C6 1.493(5) . ?
C2 C3 1.406(6) . ?
C2 C11 1.548(5) . ?
C3 C4 1.409(6) . ?
C4 C5 1.400(6) . ?
C4 C15 1.535(6) . ?
C6 C7 1.435(5) . ?
C6 C10 1.414(6) . ?
C7 C8 1.426(6) . ?
C7 C19 1.540(6) . ?
C8 C9 1.408(6) . ?
C9 C10 1.424(6) . ?
C9 C23 1.520(6) . ?
C11 C12 1.533(7) . ?
C11 C13 1.530(7) . ?
C11 C14 1.535(7) . ?
C15 C16 1.539(7) . ?
C15 C17 1.532(6) . ?
C15 C18 1.527(7) . ?
C19 C20 1.527(6) . ?
C19 C21 1.542(6) . ?
C19 C22 1.530(6) . ?
C23 C24 1.521(8) . ?
C23 C25 1.521(7) . ?
C23 C26 1.511(8) . ?
C27 C28 1.471(9) . ?
C28 C29 1.399(9) . ?
C29 C30 1.489(8) . ?
C31 C32 1.492(8) . ?
C32 C33 1.478(10) . ?
C33 C34 1.483(9) . ?
