# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1968912'
loop_
_audit_author_name
_audit_author_address
'Kexin Yu'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H36 B3 Dy O3'
_chemical_formula_sum            'C12 H36 B3 Dy O3'
_chemical_formula_weight         423.34
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.2218(3)
_cell_length_b                   14.4491(4)
_cell_length_c                   14.5213(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1934.92(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             852
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.645
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1609
_reflns_number_total             2248
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C5-C6
 1.45 with sigma of 0.01
 C5-O2
 1.4 with sigma of 0.01
 H2b-H2a_$1 = H2a_$1-H2a = H2b-H2a = H2b_$1-H2a = H2b_$1-H2a_$1 = H2b_$1-H2b
 1.8 with sigma of 0.02
 B2-H2b_$1 = B2-H2a = B2-H2b = B2-H2a_$1
 1 with sigma of 0.02
 B1-H1d = B1-H1c = B1-H1b = B1-H1a
 1 with sigma of 0.02
 H1c-H1b = H1c-H1a = H1b-H1a = H1d-H1b = H1d-H1a = H1d-H1c
 1.8 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1e,H1f), C2(H2c,H2d), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.500000 0.34779(2) 0.250000 0.03664(10) Uani 1 2 d S T P . .
B1 B 0.6749(4) 0.3555(3) 0.3850(3) 0.0412(9) Uani 1 1 d D . . . .
B2 B 0.500000 0.1614(5) 0.250000 0.060(2) Uani 1 2 d DS T P . .
O1 O 0.6946(3) 0.3794(2) 0.15055(18) 0.0557(7) Uani 1 1 d . . . . .
O2 O 0.500000 0.5152(3) 0.250000 0.0556(11) Uani 1 2 d DS T P . .
C1 C 0.8202(5) 0.4328(4) 0.1731(3) 0.0774(15) Uani 1 1 d . . . . .
H1E H 0.880189 0.399426 0.217903 0.093 Uiso 1 1 calc R . . . .
H1F H 0.791393 0.492074 0.200244 0.093 Uiso 1 1 calc R . . . .
C2 C 0.9015(7) 0.4483(5) 0.0888(4) 0.099(2) Uani 1 1 d . . . . .
H2C H 1.005973 0.444103 0.100576 0.119 Uiso 1 1 calc R . . . .
H2D H 0.880025 0.509657 0.063550 0.119 Uiso 1 1 calc R . . . .
C3 C 0.8564(7) 0.3764(5) 0.0248(4) 0.104(2) Uani 1 1 d . . . . .
H3A H 0.928420 0.326555 0.023259 0.124 Uiso 1 1 calc R . . . .
H3B H 0.847030 0.401995 -0.037452 0.124 Uiso 1 1 calc R . . . .
C4 C 0.7161(6) 0.3404(4) 0.0563(3) 0.0833(19) Uani 1 1 d . . . . .
H4A H 0.717499 0.272596 0.058245 0.100 Uiso 1 1 calc R . . . .
H4B H 0.638095 0.360346 0.015007 0.100 Uiso 1 1 calc R . . . .
C5 C 0.4829(7) 0.5754(4) 0.1722(4) 0.094(2) Uani 1 1 d D . . . .
H5A H 0.383610 0.571753 0.148474 0.113 Uiso 1 1 calc R . . . .
H5B H 0.549904 0.557606 0.122904 0.113 Uiso 1 1 calc R . . . .
C6 C 0.5146(9) 0.6696(4) 0.2037(7) 0.121(4) Uani 1 1 d D . . . .
H6A H 0.616464 0.685170 0.192382 0.146 Uiso 1 1 calc R . . . .
H6B H 0.453172 0.714559 0.171627 0.146 Uiso 1 1 calc R . . . .
H2A H 0.566(3) 0.2052(14) 0.206(2) 0.096(16) Uiso 1 1 d D . . . .
H2B H 0.569(3) 0.1186(14) 0.291(2) 0.096(16) Uiso 1 1 d D . . . .
H1A H 0.717(5) 0.304(2) 0.337(3) 0.12(2) Uiso 1 1 d D . . . .
H1B H 0.742(5) 0.354(3) 0.444(2) 0.15(3) Uiso 1 1 d D . . . .
H1C H 0.678(5) 0.4198(17) 0.352(3) 0.12(2) Uiso 1 1 d D . . . .
H1D H 0.566(3) 0.337(3) 0.401(3) 0.107(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.541(4) 3_655 ?
Dy1 B1 2.541(4) . ?
Dy1 B2 2.693(7) . ?
Dy1 O1 2.348(3) . ?
Dy1 O1 2.348(3) 3_655 ?
Dy1 O2 2.418(4) . ?
O1 C1 1.430(5) . ?
O1 C4 1.493(5) . ?
O2 C5 1.435(5) 3_655 ?
O2 C5 1.435(5) . ?
C1 C2 1.454(6) . ?
C2 C3 1.455(7) . ?
C3 C4 1.467(7) . ?
C5 C6 1.464(7) . ?
C6 C6 1.37(2) 3_655 ?

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 B1 174.97(19) . 3_655 ?
B1 Dy1 B2 92.51(10) 3_655 . ?
B1 Dy1 B2 92.51(10) . . ?
O1 Dy1 B1 90.11(12) 3_655 . ?
O1 Dy1 B1 90.11(12) . 3_655 ?
O1 Dy1 B1 88.92(12) . . ?
O1 Dy1 B1 88.91(12) 3_655 3_655 ?
O1 Dy1 B2 101.20(8) . . ?
O1 Dy1 B2 101.20(8) 3_655 . ?
O1 Dy1 O1 157.60(16) 3_655 . ?
O1 Dy1 O2 78.80(8) . . ?
O1 Dy1 O2 78.80(8) 3_655 . ?
O2 Dy1 B1 87.49(10) . 3_655 ?
O2 Dy1 B1 87.49(10) . . ?
O2 Dy1 B2 180.0 . . ?
C1 O1 Dy1 125.7(2) . . ?
C1 O1 C4 107.8(3) . . ?
C4 O1 Dy1 126.3(3) . . ?
C5 O2 Dy1 127.4(3) . . ?
C5 O2 Dy1 127.4(3) 3_655 . ?
C5 O2 C5 105.3(6) 3_655 . ?
O1 C1 C2 107.9(4) . . ?
C1 C2 C3 106.3(4) . . ?
C2 C3 C4 107.8(4) . . ?
C3 C4 O1 105.7(4) . . ?
O2 C5 C6 107.2(6) . . ?
C6 C6 C5 105.5(5) 3_655 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1968915'
loop_
_audit_author_name
_audit_author_address
'Kexin Yu'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H32 B2 Dy O6, C20 H40 Na O8, 2(C24 H20 B)'
_chemical_formula_sum            'C80 H112 B4 Dy Na O14'
_chemical_formula_weight         1526.42
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.208(4)
_cell_length_b                   18.045(6)
_cell_length_c                   20.555(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.305(4)
_cell_angle_gamma                90
_cell_volume                     4077(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20977
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.515
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6106
_reflns_number_total             7925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    
;
%$getVar(solution_reference_short)%
;
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+4.0465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C40-O7 = C37-O7
 1.43 with sigma of 0.01
 C37-C38 = C38-C39 = C39-C40
 1.5 with sigma of 0.01
 C37-C39 = C38-C40
 2.4 with sigma of 0.01
 B2-H2A = B2-H2D = B2-H2C = B2-H2B
 1 with sigma of 0.02
 H2A-H2B = H2C-H2A = H2C-H2B = H2D-H2B = H2D-H2A = H2D-H2C
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40) = Uanis(O7)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B),
  C40(H40A,H40B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.03256(8) Uani 1 2 d S T P . .
O1 O 0.2892(2) 0.46954(15) 0.43215(12) 0.0434(5) Uani 1 1 d . . . . .
O2 O 0.4267(2) 0.56507(14) 0.38747(12) 0.0482(6) Uani 1 1 d . . . . .
O3 O 0.6328(2) 0.60253(13) 0.45933(12) 0.0449(6) Uani 1 1 d . . . . .
O4 O 0.4306(3) 0.36779(15) -0.05989(15) 0.0628(7) Uani 1 1 d . . . . .
O5 O 0.2528(3) 0.4735(2) -0.05289(17) 0.0749(9) Uani 1 1 d . . . . .
O6 O 0.6639(3) 0.38564(18) 0.01604(18) 0.0780(9) Uani 1 1 d . . . . .
B1 B 0.0490(3) 0.3222(2) 0.68712(19) 0.0372(8) Uani 1 1 d . . . . .
B2 B 0.5975(3) 0.40090(19) 0.44057(19) 0.0344(8) Uani 1 1 d D . . . .
C1 C 0.0452(3) 0.2931(2) 0.61046(17) 0.0425(8) Uani 1 1 d . . . . .
C2 C -0.0152(3) 0.3315(2) 0.55470(19) 0.0544(10) Uani 1 1 d . . . . .
H2 H -0.046464 0.378804 0.560666 0.065 Uiso 1 1 calc R . . . .
C3 C -0.0315(4) 0.3028(3) 0.4905(2) 0.0650(12) Uani 1 1 d . . . . .
H3 H -0.074886 0.330149 0.454569 0.078 Uiso 1 1 calc R . . . .
C4 C 0.0159(4) 0.2348(3) 0.4797(2) 0.0660(12) Uani 1 1 d . . . . .
H4 H 0.006187 0.215524 0.436523 0.079 Uiso 1 1 calc R . . . .
C5 C 0.0773(4) 0.1953(2) 0.5327(2) 0.0601(11) Uani 1 1 d . . . . .
H5 H 0.109991 0.148651 0.525874 0.072 Uiso 1 1 calc R . . . .
C6 C 0.0917(3) 0.2240(2) 0.59652(19) 0.0483(8) Uani 1 1 d . . . . .
H6 H 0.134518 0.195751 0.631968 0.058 Uiso 1 1 calc R . . . .
C7 C -0.0770(3) 0.29304(18) 0.70960(18) 0.0423(8) Uani 1 1 d . . . . .
C8 C -0.1785(3) 0.2672(2) 0.6651(2) 0.0536(9) Uani 1 1 d . . . . .
H8 H -0.175950 0.266133 0.619691 0.064 Uiso 1 1 calc R . . . .
C9 C -0.2836(4) 0.2429(2) 0.6851(3) 0.0699(13) Uani 1 1 d . . . . .
H9 H -0.349035 0.224809 0.653257 0.084 Uiso 1 1 calc R . . . .
C10 C -0.2927(4) 0.2451(3) 0.7502(3) 0.0748(15) Uani 1 1 d . . . . .
H10 H -0.364494 0.229580 0.763363 0.090 Uiso 1 1 calc R . . . .
C11 C -0.1950(4) 0.2703(3) 0.7966(3) 0.0687(13) Uani 1 1 d . . . . .
H11 H -0.199784 0.272271 0.841734 0.082 Uiso 1 1 calc R . . . .
C12 C -0.0896(4) 0.2929(2) 0.7762(2) 0.0539(10) Uani 1 1 d . . . . .
H12 H -0.023373 0.308842 0.808589 0.065 Uiso 1 1 calc R . . . .
C13 C 0.1684(3) 0.28498(18) 0.73564(16) 0.0368(7) Uani 1 1 d . . . . .
C14 C 0.2829(3) 0.3190(2) 0.74726(17) 0.0428(8) Uani 1 1 d . . . . .
H14 H 0.289431 0.367090 0.730747 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3877(4) 0.2849(2) 0.7822(2) 0.0561(10) Uani 1 1 d . . . . .
H15 H 0.462888 0.309643 0.788322 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3806(4) 0.2142(2) 0.8077(2) 0.0611(11) Uani 1 1 d . . . . .
H16 H 0.450901 0.190159 0.830534 0.073 Uiso 1 1 calc R . . . .
C17 C 0.2699(4) 0.1803(2) 0.7992(2) 0.0608(11) Uani 1 1 d . . . . .
H17 H 0.263745 0.132963 0.817440 0.073 Uiso 1 1 calc R . . . .
C18 C 0.1656(4) 0.21463(19) 0.76395(19) 0.0495(9) Uani 1 1 d . . . . .
H18 H 0.090784 0.189657 0.759012 0.059 Uiso 1 1 calc R . . . .
C19 C 0.0603(3) 0.41314(18) 0.69343(17) 0.0390(7) Uani 1 1 d . . . . .
C20 C 0.1270(4) 0.4548(2) 0.6554(2) 0.0550(10) Uani 1 1 d . . . . .
H20 H 0.161821 0.430215 0.623367 0.066 Uiso 1 1 calc R . . . .
C21 C 0.1440(4) 0.5309(3) 0.6628(3) 0.0721(13) Uani 1 1 d . . . . .
H21 H 0.189781 0.556466 0.636285 0.086 Uiso 1 1 calc R . . . .
C22 C 0.0939(4) 0.5691(2) 0.7091(3) 0.0726(14) Uani 1 1 d . . . . .
H22 H 0.105120 0.620527 0.714303 0.087 Uiso 1 1 calc R . . . .
C23 C 0.0276(4) 0.5308(3) 0.7471(2) 0.0618(11) Uani 1 1 d . . . . .
H23 H -0.007689 0.556288 0.778446 0.074 Uiso 1 1 calc R . . . .
C24 C 0.0120(3) 0.4547(2) 0.73982(18) 0.0467(8) Uani 1 1 d . . . . .
H24 H -0.033014 0.429879 0.767240 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2025(3) 0.4240(2) 0.4574(2) 0.0578(10) Uani 1 1 d . . . . .
H25A H 0.140857 0.404688 0.420816 0.069 Uiso 1 1 calc R . . . .
H25B H 0.161721 0.452834 0.487020 0.069 Uiso 1 1 calc R . . . .
C26 C 0.2305(4) 0.5256(3) 0.3874(2) 0.0617(11) Uani 1 1 d . . . . .
H26A H 0.211660 0.569086 0.412169 0.074 Uiso 1 1 calc R . . . .
H26B H 0.154499 0.506562 0.360757 0.074 Uiso 1 1 calc R . . . .
C27 C 0.3157(4) 0.5453(2) 0.3449(2) 0.0605(11) Uani 1 1 d . . . . .
H27A H 0.328221 0.503082 0.316949 0.073 Uiso 1 1 calc R . . . .
H27B H 0.284190 0.586992 0.316059 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5126(4) 0.5993(2) 0.35401(19) 0.0566(10) Uani 1 1 d . . . . .
H28A H 0.470548 0.627849 0.315761 0.068 Uiso 1 1 calc R . . . .
H28B H 0.563596 0.561763 0.338395 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5873(4) 0.6485(2) 0.40298(19) 0.0526(9) Uani 1 1 d . . . . .
H29A H 0.654532 0.669683 0.384964 0.063 Uiso 1 1 calc R . . . .
H29B H 0.537936 0.689070 0.415305 0.063 Uiso 1 1 calc R . . . .
C30 C 0.7267(3) 0.6371(2) 0.50622(19) 0.0525(9) Uani 1 1 d . . . . .
H30A H 0.692012 0.668652 0.536586 0.063 Uiso 1 1 calc R . . . .
H30B H 0.778412 0.667609 0.483591 0.063 Uiso 1 1 calc R . . . .
C31 C 0.1841(5) 0.5377(4) -0.0773(3) 0.101(2) Uani 1 1 d . . . . .
H31A H 0.096953 0.526121 -0.085656 0.121 Uiso 1 1 calc R . . . .
H31B H 0.205312 0.553639 -0.119159 0.121 Uiso 1 1 calc R . . . .
C32 C 0.2319(5) 0.4143(3) -0.0987(3) 0.0753(13) Uani 1 1 d . . . . .
H32A H 0.255151 0.429045 -0.140388 0.090 Uiso 1 1 calc R . . . .
H32B H 0.145251 0.401465 -0.108170 0.090 Uiso 1 1 calc R . . . .
C33 C 0.3043(4) 0.3498(2) -0.0704(2) 0.0679(12) Uani 1 1 d . . . . .
H33A H 0.282396 0.335927 -0.028138 0.082 Uiso 1 1 calc R . . . .
H33B H 0.287124 0.307600 -0.100730 0.082 Uiso 1 1 calc R . . . .
C34 C 0.5029(5) 0.3076(3) -0.0319(3) 0.0785(14) Uani 1 1 d . . . . .
H34A H 0.480906 0.263110 -0.058929 0.094 Uiso 1 1 calc R . . . .
H34B H 0.489110 0.297718 0.012883 0.094 Uiso 1 1 calc R . . . .
C35 C 0.6328(5) 0.3261(3) -0.0293(3) 0.0874(16) Uani 1 1 d . . . . .
H35A H 0.683986 0.282893 -0.014455 0.105 Uiso 1 1 calc R . . . .
H35B H 0.645412 0.340477 -0.073385 0.105 Uiso 1 1 calc R . . . .
C36 C 0.7884(5) 0.4018(3) 0.0270(4) 0.1014(19) Uani 1 1 d . . . . .
H36A H 0.810957 0.417469 -0.014657 0.122 Uiso 1 1 calc R . . . .
H36B H 0.835642 0.357450 0.042954 0.122 Uiso 1 1 calc R . . . .
Na1 Na 0.500000 0.500000 0.000000 0.0721(7) Uani 1 2 d S T P . .
O7 O 0.4533(6) 0.4622(5) 0.0990(3) 0.1786(15) Uani 1 1 d D U . . .
C37 C 0.3466(8) 0.4316(6) 0.1111(4) 0.1786(15) Uani 1 1 d D U . . .
H37A H 0.350792 0.377385 0.112711 0.214 Uiso 1 1 calc R . . . .
H37B H 0.276204 0.446853 0.077500 0.214 Uiso 1 1 calc R . . . .
C39 C 0.4806(8) 0.4507(7) 0.2114(4) 0.1786(15) Uani 1 1 d D U . . .
H39A H 0.506320 0.485188 0.248315 0.214 Uiso 1 1 calc R . . . .
H39B H 0.494186 0.399762 0.227762 0.214 Uiso 1 1 calc R . . . .
C40 C 0.5433(7) 0.4648(7) 0.1584(4) 0.1786(15) Uani 1 1 d D U . . .
H40A H 0.582272 0.513673 0.163728 0.214 Uiso 1 1 calc R . . . .
H40B H 0.605995 0.427171 0.157584 0.214 Uiso 1 1 calc R . . . .
C38 C 0.3420(7) 0.4637(7) 0.1772(4) 0.1786(15) Uani 1 1 d D U . . .
H38A H 0.286059 0.436545 0.199664 0.214 Uiso 1 1 calc R . . . .
H38B H 0.320407 0.516359 0.174404 0.214 Uiso 1 1 calc R . . . .
H2A H 0.635(3) 0.3571(15) 0.4154(16) 0.067(12) Uiso 1 1 d D . . . .
H2B H 0.661(3) 0.4466(16) 0.450(2) 0.113(19) Uiso 1 1 d D . . . .
H2C H 0.515(3) 0.421(2) 0.4094(19) 0.15(3) Uiso 1 1 d D . . . .
H2D H 0.577(4) 0.381(2) 0.4860(13) 0.116(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.557(2) 3_666 ?
Dy1 O1 2.557(2) . ?
Dy1 O2 2.580(2) . ?
Dy1 O2 2.580(2) 3_666 ?
Dy1 O3 2.612(2) 3_666 ?
Dy1 O3 2.612(2) . ?
Dy1 B2 2.531(3) . ?
Dy1 B2 2.531(3) 3_666 ?
O1 C25 1.444(4) . ?
O1 C26 1.437(5) . ?
O2 C27 1.420(4) . ?
O2 C28 1.428(4) . ?
O3 C29 1.435(4) . ?
O3 C30 1.424(4) . ?
O4 C33 1.427(5) . ?
O4 C34 1.408(5) . ?
O4 Na1 2.727(3) . ?
O5 C31 1.426(7) . ?
O5 C32 1.413(5) . ?
O5 Na1 2.812(3) . ?
O6 C35 1.421(6) . ?
O6 C36 1.401(6) . ?
O6 Na1 2.739(3) . ?
B1 C1 1.653(5) . ?
B1 C7 1.656(5) . ?
B1 C13 1.647(5) . ?
B1 C19 1.649(5) . ?
C1 C2 1.396(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.396(6) . ?
C3 C4 1.373(7) . ?
C4 C5 1.368(7) . ?
C5 C6 1.390(5) . ?
C7 C8 1.393(5) . ?
C7 C12 1.403(5) . ?
C8 C9 1.392(6) . ?
C9 C10 1.364(7) . ?
C10 C11 1.381(7) . ?
C11 C12 1.391(5) . ?
C13 C14 1.400(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.387(6) . ?
C16 C17 1.365(6) . ?
C17 C18 1.394(5) . ?
C19 C20 1.402(5) . ?
C19 C24 1.402(5) . ?
C20 C21 1.391(7) . ?
C21 C22 1.378(7) . ?
C22 C23 1.366(7) . ?
C23 C24 1.390(6) . ?
C25 C30 1.474(6) 3_666 ?
C26 C27 1.460(6) . ?
C28 C29 1.474(5) . ?
C31 C36 1.495(8) 3_665 ?
C32 C33 1.472(7) . ?
C34 C35 1.484(7) . ?
Na1 O7 2.301(6) . ?
Na1 O7 2.301(6) 3_665 ?
O7 C37 1.383(7) . ?
O7 C40 1.425(7) . ?
C37 C38 1.487(8) . ?
C39 C40 1.430(7) . ?
C39 C38 1.592(8) . ?

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 O1 180.0 3_666 . ?
O1 Dy1 O2 60.73(8) . . ?
O1 Dy1 O2 60.73(8) 3_666 3_666 ?
O1 Dy1 O2 119.27(8) 3_666 . ?
O1 Dy1 O2 119.27(8) . 3_666 ?
O1 Dy1 O3 120.07(8) . . ?
O1 Dy1 O3 59.93(8) . 3_666 ?
O1 Dy1 O3 120.07(8) 3_666 3_666 ?
O1 Dy1 O3 59.93(8) 3_666 . ?
O2 Dy1 O2 180.0 3_666 . ?
O2 Dy1 O3 59.47(8) . . ?
O2 Dy1 O3 59.47(8) 3_666 3_666 ?
O2 Dy1 O3 120.53(8) . 3_666 ?
O2 Dy1 O3 120.53(8) 3_666 . ?
O3 Dy1 O3 180.0 . 3_666 ?
B2 Dy1 O1 88.57(10) . 3_666 ?
B2 Dy1 O1 91.43(10) 3_666 3_666 ?
B2 Dy1 O1 88.57(10) 3_666 . ?
B2 Dy1 O1 91.43(10) . . ?
B2 Dy1 O2 88.88(11) 3_666 3_666 ?
B2 Dy1 O2 91.11(11) . 3_666 ?
B2 Dy1 O2 91.12(11) 3_666 . ?
B2 Dy1 O2 88.88(11) . . ?
B2 Dy1 O3 88.91(11) 3_666 . ?
B2 Dy1 O3 88.91(11) . 3_666 ?
B2 Dy1 O3 91.09(11) . . ?
B2 Dy1 O3 91.09(11) 3_666 3_666 ?
B2 Dy1 B2 180.00(14) . 3_666 ?
C25 O1 Dy1 122.8(2) . . ?
C26 O1 Dy1 117.1(2) . . ?
C26 O1 C25 112.0(3) . . ?
C27 O2 Dy1 121.7(2) . . ?
C27 O2 C28 113.8(3) . . ?
C28 O2 Dy1 120.2(2) . . ?
C29 O3 Dy1 122.2(2) . . ?
C30 O3 Dy1 119.1(2) . . ?
C30 O3 C29 113.0(3) . . ?
C33 O4 Na1 117.0(2) . . ?
C34 O4 C33 111.1(3) . . ?
C34 O4 Na1 113.6(3) . . ?
C31 O5 Na1 114.9(3) . . ?
C32 O5 C31 111.8(4) . . ?
C32 O5 Na1 114.1(3) . . ?
C35 O6 Na1 114.8(3) . . ?
C36 O6 C35 111.8(4) . . ?
C36 O6 Na1 119.1(3) . . ?
C1 B1 C7 107.5(3) . . ?
C13 B1 C1 108.3(3) . . ?
C13 B1 C7 109.8(3) . . ?
C13 B1 C19 108.5(3) . . ?
C19 B1 C1 112.2(3) . . ?
C19 B1 C7 110.5(3) . . ?
C2 C1 B1 122.9(3) . . ?
C2 C1 C6 114.4(3) . . ?
C6 C1 B1 122.4(3) . . ?
C1 C2 C3 123.0(4) . . ?
C4 C3 C2 120.0(4) . . ?
C5 C4 C3 119.2(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C6 C1 123.0(4) . . ?
C8 C7 B1 123.7(3) . . ?
C8 C7 C12 114.5(3) . . ?
C12 C7 B1 121.8(3) . . ?
C9 C8 C7 122.8(4) . . ?
C10 C9 C8 120.7(4) . . ?
C9 C10 C11 119.1(4) . . ?
C10 C11 C12 119.6(4) . . ?
C11 C12 C7 123.3(4) . . ?
C14 C13 B1 122.2(3) . . ?
C18 C13 B1 122.7(3) . . ?
C18 C13 C14 114.9(3) . . ?
C15 C14 C13 123.1(3) . . ?
C16 C15 C14 119.7(4) . . ?
C17 C16 C15 118.8(4) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 122.3(4) . . ?
C20 C19 B1 122.1(3) . . ?
C24 C19 B1 123.5(3) . . ?
C24 C19 C20 114.3(3) . . ?
C21 C20 C19 123.0(4) . . ?
C22 C21 C20 120.2(4) . . ?
C23 C22 C21 118.8(4) . . ?
C22 C23 C24 120.6(4) . . ?
C23 C24 C19 123.0(4) . . ?
O1 C25 C30 106.0(3) . 3_666 ?
O1 C26 C27 106.4(3) . . ?
O2 C27 C26 106.8(3) . . ?
O2 C28 C29 106.1(3) . . ?
O3 C29 C28 105.5(3) . . ?
O3 C30 C25 105.6(3) . 3_666 ?
O5 C31 C36 109.0(5) . 3_665 ?
O5 C32 C33 109.1(4) . . ?
O4 C33 C32 109.5(4) . . ?
O4 C34 C35 108.9(4) . . ?
O6 C35 C34 107.9(4) . . ?
O6 C36 C31 109.1(5) . 3_665 ?
O4 Na1 O4 180.00(5) . 3_665 ?
O4 Na1 O5 60.31(10) 3_665 3_665 ?
O4 Na1 O5 119.69(10) . 3_665 ?
O4 Na1 O5 119.69(10) 3_665 . ?
O4 Na1 O5 60.31(10) . . ?
O4 Na1 O6 61.34(10) . . ?
O4 Na1 O6 118.66(10) . 3_665 ?
O4 Na1 O6 118.66(10) 3_665 . ?
O4 Na1 O6 61.34(10) 3_665 3_665 ?
O5 Na1 O5 180.0 . 3_665 ?
O6 Na1 O5 59.66(10) 3_665 . ?
O6 Na1 O5 59.66(10) . 3_665 ?
O6 Na1 O5 120.34(10) 3_665 3_665 ?
O6 Na1 O5 120.34(10) . . ?
O6 Na1 O6 180.0 3_665 . ?
O7 Na1 O4 92.6(2) . . ?
O7 Na1 O4 87.4(2) . 3_665 ?
O7 Na1 O4 92.6(2) 3_665 3_665 ?
O7 Na1 O4 87.4(2) 3_665 . ?
O7 Na1 O5 85.06(19) . . ?
O7 Na1 O5 85.06(19) 3_665 3_665 ?
O7 Na1 O5 94.94(19) . 3_665 ?
O7 Na1 O5 94.94(19) 3_665 . ?
O7 Na1 O6 93.8(2) . 3_665 ?
O7 Na1 O6 86.2(2) . . ?
O7 Na1 O6 93.8(2) 3_665 . ?
O7 Na1 O6 86.2(2) 3_665 3_665 ?
O7 Na1 O7 180.0(3) 3_665 . ?
C37 O7 Na1 129.2(5) . . ?
C37 O7 C40 110.5(6) . . ?
C40 O7 Na1 120.2(5) . . ?
O7 C37 C38 101.3(7) . . ?
C40 C39 C38 102.7(5) . . ?
O7 C40 C39 106.0(6) . . ?
C37 C38 C39 98.1(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1968913'
loop_
_audit_author_name
_audit_author_address
'Kexin Yu'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-11-29 deposited with the CCDC.	2020-02-04 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H48 B2 Dy O5, C24 H20 B'
_chemical_formula_sum            'C44 H68 B3 Dy O5'
_chemical_formula_weight         871.91
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.651(3)
_cell_length_b                   13.265(3)
_cell_length_c                   24.810(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.453(3)
_cell_angle_gamma                90
_cell_volume                     4492.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.703
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53405
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.492
_diffrn_ambient_temperature      250.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7282
_reflns_number_total             7857
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         2.558
_refine_diff_density_min         -2.987
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7857
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+83.9392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B2-H2A = B2-H2D = B2-H2C = B2-H2B = B1-H1C = B1-H1D = B1-H1B = B1-H1A
 1 with sigma of 0.02
 H1A-H1C = H1B-H1A = H1A-H1D = H1B-H1D = H1B-H1C = H1D-H1C = H2A-H2C = H2B-H2C
 = H2D-H2C = H2A-H2D = H2D-H2B = H2A-H2B
 1.8 with sigma of 0.02
 Dy1-H2B = Dy1-H2A = Dy1-H2C
 2.4 with sigma of 0.02
 Dy1-H1D = Dy1-H1B = Dy1-H1C
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C10 \\sim C11 \\sim O1 \\sim C18 \\sim C19 \\sim C6 \\sim C7
\\sim C29 \\sim C30 \\sim C1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B1) = Uanis(B2) = Uanis(B3)
4. Rigid body (RIGU) restrains
 O4, C16, C13, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1E,H1F), C2(H2E,H2F), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.20280(4) 0.82200(4) 0.25355(2) 0.0394(2) Uani 1 1 d D . . . .
O1 O 0.0546(8) 0.8022(10) 0.1988(5) 0.085(3) Uani 1 1 d . U . . .
O2 O 0.0663(6) 0.7942(7) 0.3142(4) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.2611(6) 0.8337(6) 0.3462(3) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.3822(5) 0.8426(6) 0.2571(3) 0.0388(16) Uani 1 1 d . U . . .
O5 O 0.2467(7) 0.8443(7) 0.1598(3) 0.056(2) Uani 1 1 d . . . . .
B1 B 0.1731(8) 1.0100(7) 0.2579(4) 0.0281(13) Uani 1 1 d D . . . .
B2 B 0.2350(8) 0.6351(7) 0.2505(4) 0.0281(13) Uani 1 1 d D . . . .
B3 B 0.6902(8) 0.7595(8) 0.5058(5) 0.0281(13) Uani 1 1 d . . . . .
C1 C 0.0246(15) 0.7282(18) 0.1633(9) 0.105(5) Uani 1 1 d . U . . .
H1E H 0.038902 0.661662 0.178683 0.126 Uiso 1 1 calc R . . . .
H1F H 0.060534 0.734628 0.129474 0.126 Uiso 1 1 calc R . . . .
C2 C -0.0808(15) 0.7375(17) 0.1528(8) 0.100(6) Uani 1 1 d . U . . .
H2E H -0.112176 0.671151 0.154777 0.120 Uiso 1 1 calc R . . . .
H2F H -0.092302 0.765309 0.116727 0.120 Uiso 1 1 calc R . . . .
C3 C -0.1220(16) 0.8055(19) 0.1941(10) 0.118(5) Uani 1 1 d . U . . .
H3A H -0.143796 0.768471 0.226063 0.141 Uiso 1 1 calc R . . . .
H3B H -0.176287 0.846069 0.179798 0.141 Uiso 1 1 calc R . . . .
C4 C -0.0321(13) 0.8690(17) 0.2059(9) 0.104(4) Uani 1 1 d . U . . .
H4A H -0.029051 0.926243 0.180992 0.125 Uiso 1 1 calc R . . . .
H4B H -0.034071 0.895029 0.242849 0.125 Uiso 1 1 calc R . . . .
C5 C 0.0086(12) 0.7019(13) 0.3195(7) 0.080(5) Uani 1 1 d . . . . .
H5A H 0.049717 0.646474 0.332766 0.096 Uiso 1 1 calc R . . . .
H5B H -0.019930 0.682478 0.284684 0.096 Uiso 1 1 calc R . . . .
C6 C -0.0699(14) 0.7256(17) 0.3589(8) 0.100(5) Uani 1 1 d . U . . .
H6A H -0.126477 0.756753 0.340991 0.119 Uiso 1 1 calc R . . . .
H6B H -0.091450 0.664643 0.377770 0.119 Uiso 1 1 calc R . . . .
C7 C -0.0220(14) 0.7971(17) 0.3967(8) 0.102(5) Uani 1 1 d . U . . .
H7A H 0.021629 0.762055 0.422050 0.123 Uiso 1 1 calc R . . . .
H7B H -0.070370 0.836057 0.416901 0.123 Uiso 1 1 calc R . . . .
C8 C 0.0352(13) 0.8637(14) 0.3584(6) 0.078(5) Uani 1 1 d . . . . .
H8A H -0.006161 0.918118 0.344242 0.094 Uiso 1 1 calc R . . . .
H8B H 0.092264 0.893348 0.376660 0.094 Uiso 1 1 calc R . . . .
C9 C 0.2618(12) 0.7512(11) 0.3856(5) 0.062(4) Uani 1 1 d . . . . .
H9A H 0.309853 0.699577 0.375885 0.074 Uiso 1 1 calc R . . . .
H9B H 0.196973 0.719694 0.388002 0.074 Uiso 1 1 calc R . . . .
C10 C 0.2899(15) 0.8019(14) 0.4390(6) 0.086(5) Uani 1 1 d . U . . .
H10A H 0.231744 0.826986 0.457617 0.103 Uiso 1 1 calc R . . . .
H10B H 0.324804 0.754813 0.462783 0.103 Uiso 1 1 calc R . . . .
C11 C 0.3516(16) 0.8825(16) 0.4237(7) 0.093(5) Uani 1 1 d . U . . .
H11A H 0.418924 0.858972 0.418448 0.112 Uiso 1 1 calc R . . . .
H11B H 0.351852 0.935671 0.451101 0.112 Uiso 1 1 calc R . . . .
C12 C 0.3082(14) 0.9209(13) 0.3712(6) 0.078(5) Uani 1 1 d . . . . .
H12A H 0.260243 0.974300 0.377961 0.094 Uiso 1 1 calc R . . . .
H12B H 0.359639 0.947773 0.347857 0.094 Uiso 1 1 calc R . . . .
C13 C 0.4539(11) 0.7759(13) 0.2744(7) 0.074(4) Uani 1 1 d . U . . .
H13A H 0.456486 0.716864 0.250711 0.089 Uiso 1 1 calc R . . . .
H13B H 0.440974 0.753228 0.311263 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5487(13) 0.8344(17) 0.2721(9) 0.106(7) Uani 1 1 d . U . . .
H14A H 0.558707 0.873649 0.305184 0.127 Uiso 1 1 calc R . . . .
H14B H 0.604561 0.788815 0.267492 0.127 Uiso 1 1 calc R . . . .
C15 C 0.5377(12) 0.9000(17) 0.2260(9) 0.103(7) Uani 1 1 d . U . . .
H15A H 0.551611 0.864093 0.192414 0.124 Uiso 1 1 calc R . . . .
H15B H 0.581139 0.958621 0.228896 0.124 Uiso 1 1 calc R . . . .
C16 C 0.4330(12) 0.9309(12) 0.2283(8) 0.081(5) Uani 1 1 d . U . . .
H16A H 0.405786 0.940581 0.192031 0.097 Uiso 1 1 calc R . . . .
H16B H 0.425553 0.993617 0.248786 0.097 Uiso 1 1 calc R . . . .
C17 C 0.3047(14) 0.7818(14) 0.1288(6) 0.080(5) Uani 1 1 d . . . . .
H17A H 0.269782 0.719606 0.119423 0.096 Uiso 1 1 calc R . . . .
H17B H 0.365461 0.764406 0.147933 0.096 Uiso 1 1 calc R . . . .
C18 C 0.326(2) 0.845(2) 0.0778(7) 0.141(8) Uani 1 1 d . U . . .
H18A H 0.382696 0.889534 0.083627 0.169 Uiso 1 1 calc R . . . .
H18B H 0.338814 0.801636 0.046699 0.169 Uiso 1 1 calc R . . . .
C19 C 0.242(2) 0.900(2) 0.0707(8) 0.144(8) Uani 1 1 d . U . . .
H19A H 0.193292 0.859585 0.050750 0.173 Uiso 1 1 calc R . . . .
H19B H 0.255374 0.960978 0.050072 0.173 Uiso 1 1 calc R . . . .
C20 C 0.2038(14) 0.9260(14) 0.1243(6) 0.081(5) Uani 1 1 d . . . . .
H20A H 0.132028 0.924475 0.124687 0.097 Uiso 1 1 calc R . . . .
H20B H 0.226352 0.992926 0.135670 0.097 Uiso 1 1 calc R . . . .
C21 C 0.7484(9) 0.8568(10) 0.4818(6) 0.053(3) Uani 1 1 d . . . . .
C22 C 0.8206(11) 0.9057(11) 0.5159(6) 0.063(4) Uani 1 1 d . . . . .
H22 H 0.835130 0.878312 0.549988 0.075 Uiso 1 1 calc R . . . .
C23 C 0.8691(12) 0.9928(13) 0.4990(8) 0.078(5) Uani 1 1 d . . . . .
H23 H 0.915392 1.023727 0.521876 0.094 Uiso 1 1 calc R . . . .
C24 C 0.8494(14) 1.0328(14) 0.4498(9) 0.090(6) Uani 1 1 d . . . . .
H24 H 0.884915 1.089136 0.437822 0.108 Uiso 1 1 calc R . . . .
C25 C 0.7809(12) 0.9932(12) 0.4187(7) 0.075(5) Uani 1 1 d . . . . .
H25 H 0.766443 1.023432 0.385296 0.089 Uiso 1 1 calc R . . . .
C26 C 0.7283(9) 0.9059(9) 0.4344(6) 0.051(3) Uani 1 1 d . . . . .
H26 H 0.678449 0.881107 0.411681 0.062 Uiso 1 1 calc R . . . .
C27 C 0.7624(9) 0.6720(10) 0.5293(5) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.7334(10) 0.5975(9) 0.5631(5) 0.051(3) Uani 1 1 d . . . . .
H28 H 0.667809 0.598894 0.574255 0.062 Uiso 1 1 calc R . . . .
C29 C 0.7907(12) 0.5203(11) 0.5825(7) 0.069(4) Uani 1 1 d . U . . .
H29 H 0.765686 0.472557 0.606778 0.083 Uiso 1 1 calc R . . . .
C30 C 0.8844(14) 0.5156(13) 0.5656(7) 0.081(4) Uani 1 1 d . U . . .
H30 H 0.924049 0.461298 0.576555 0.097 Uiso 1 1 calc R . . . .
C31 C 0.9233(13) 0.5889(13) 0.5324(7) 0.081(5) Uani 1 1 d . . . . .
H31 H 0.989211 0.586138 0.521762 0.097 Uiso 1 1 calc R . . . .
C32 C 0.8612(12) 0.6686(13) 0.5146(7) 0.077(5) Uani 1 1 d . . . . .
H32 H 0.886980 0.719815 0.492722 0.093 Uiso 1 1 calc R . . . .
C33 C 0.6208(8) 0.8071(8) 0.5522(5) 0.044(3) Uani 1 1 d . . . . .
C34 C 0.5345(9) 0.8613(11) 0.5374(7) 0.060(4) Uani 1 1 d . . . . .
H34 H 0.517901 0.865958 0.500691 0.072 Uiso 1 1 calc R . . . .
C35 C 0.4742(11) 0.9071(11) 0.5745(9) 0.077(5) Uani 1 1 d . . . . .
H35 H 0.417607 0.941312 0.562732 0.092 Uiso 1 1 calc R . . . .
C36 C 0.4969(12) 0.9029(12) 0.6290(9) 0.083(6) Uani 1 1 d . . . . .
H36 H 0.456784 0.934657 0.654567 0.099 Uiso 1 1 calc R . . . .
C37 C 0.5798(13) 0.8510(12) 0.6449(7) 0.075(5) Uani 1 1 d . . . . .
H37 H 0.595509 0.846316 0.681812 0.090 Uiso 1 1 calc R . . . .
C38 C 0.6392(10) 0.8065(10) 0.6083(6) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.695705 0.773389 0.620940 0.068 Uiso 1 1 calc R . . . .
C39 C 0.6213(8) 0.6994(8) 0.4607(5) 0.041(3) Uani 1 1 d . . . . .
C40 C 0.5351(9) 0.6509(10) 0.4740(6) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.512829 0.655755 0.509624 0.067 Uiso 1 1 calc R . . . .
C41 C 0.4805(10) 0.5963(11) 0.4380(8) 0.069(4) Uani 1 1 d . . . . .
H41 H 0.423696 0.563351 0.449848 0.083 Uiso 1 1 calc R . . . .
C42 C 0.5056(13) 0.5890(12) 0.3874(8) 0.078(5) Uani 1 1 d . . . . .
H42 H 0.464815 0.555607 0.362444 0.093 Uiso 1 1 calc R . . . .
C43 C 0.5947(15) 0.6319(12) 0.3709(7) 0.081(5) Uani 1 1 d . . . . .
H43 H 0.617509 0.623167 0.335555 0.097 Uiso 1 1 calc R . . . .
C44 C 0.6475(11) 0.6870(10) 0.4082(6) 0.058(3) Uani 1 1 d . . . . .
H44 H 0.705415 0.718246 0.396614 0.069 Uiso 1 1 calc R . . . .
H2A H 0.267(8) 0.670(2) 0.215(3) 0.11(6) Uiso 1 1 d D . . . .
H2B H 0.267(8) 0.666(2) 0.287(3) 0.20(12) Uiso 1 1 d D . . . .
H1A H 0.162(3) 1.0909(12) 0.2603(17) 0.09(5) Uiso 1 1 d D . . . .
H1B H 0.139(5) 0.9745(18) 0.292(2) 0.11(6) Uiso 1 1 d D . . . .
H2C H 0.1569(15) 0.6477(16) 0.250(5) 0.14(8) Uiso 1 1 d D . . . .
H1C H 0.2513(15) 0.9956(16) 0.259(3) 0.05(3) Uiso 1 1 d D . . . .
H2D H 0.249(3) 0.5544(13) 0.2488(18) 0.14(8) Uiso 1 1 d D . . . .
H1D H 0.143(5) 0.9814(19) 0.2210(17) 0.06(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.443(10) . ?
Dy1 O2 2.433(9) . ?
Dy1 O3 2.431(8) . ?
Dy1 O4 2.466(7) . ?
Dy1 O5 2.423(9) . ?
Dy1 B1 2.529(9) . ?
Dy1 B2 2.518(10) . ?
Dy1 H2A 2.40(2) . ?
Dy1 H2B 2.40(2) . ?
Dy1 H2B 2.40(2) . ?
Dy1 H1B 2.40(2) . ?
Dy1 H2C 2.40(2) . ?
Dy1 H1C 2.40(2) . ?
Dy1 H1D 2.40(2) . ?
O1 C1 1.38(2) . ?
O1 C4 1.49(2) . ?
O2 C5 1.463(18) . ?
O2 C8 1.497(17) . ?
O3 C9 1.469(14) . ?
O3 C12 1.460(16) . ?
O4 C13 1.384(16) . ?
O4 C16 1.540(16) . ?
O5 C17 1.384(17) . ?
O5 C20 1.512(17) . ?
B1 H1A 1.085(15) . ?
B1 H1B 1.077(18) . ?
B1 H1C 1.084(18) . ?
B1 H1D 1.068(18) . ?
B2 H2A 1.081(18) . ?
B2 H2B 1.074(18) . ?
B2 H2C 1.079(18) . ?
B2 H2D 1.088(15) . ?
B3 C21 1.632(16) . ?
B3 C27 1.627(15) . ?
B3 C33 1.626(16) . ?
B3 C39 1.659(16) . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1 C2 1.47(3) . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C2 C3 1.48(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.52(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.49(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C7 1.48(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.52(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C10 1.53(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C11 1.42(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.51(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.51(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.45(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.49(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.55(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.37(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.47(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.447(19) . ?
C21 C26 1.370(18) . ?
C22 H22 0.9400 . ?
C22 C23 1.40(2) . ?
C23 H23 0.9400 . ?
C23 C24 1.36(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.32(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.417(19) . ?
C26 H26 0.9400 . ?
C27 C28 1.357(18) . ?
C27 C32 1.40(2) . ?
C28 H28 0.9400 . ?
C28 C29 1.374(18) . ?
C29 H29 0.9400 . ?
C29 C30 1.35(2) . ?
C30 H30 0.9400 . ?
C30 C31 1.38(2) . ?
C31 H31 0.9400 . ?
C31 C32 1.42(2) . ?
C32 H32 0.9400 . ?
C33 C34 1.425(17) . ?
C33 C38 1.411(19) . ?
C34 H34 0.9400 . ?
C34 C35 1.38(2) . ?
C35 H35 0.9400 . ?
C35 C36 1.39(3) . ?
C36 H36 0.9400 . ?
C36 C37 1.38(2) . ?
C37 H37 0.9400 . ?
C37 C38 1.36(2) . ?
C38 H38 0.9400 . ?
C39 C40 1.384(17) . ?
C39 C44 1.364(18) . ?
C40 H40 0.9400 . ?
C40 C41 1.37(2) . ?
C41 H41 0.9400 . ?
C41 C42 1.31(2) . ?
C42 H42 0.9400 . ?
C42 C43 1.41(3) . ?
C43 H43 0.9400 . ?
C43 C44 1.38(2) . ?
C44 H44 0.9400 . ?

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 O4 148.2(4) . . ?
O1 Dy1 B1 89.8(4) . . ?
O1 Dy1 B2 91.2(4) . . ?
O1 Dy1 H2A 90(3) . . ?
O1 Dy1 H2B 113.5(16) . . ?
O1 Dy1 H1B 91(2) . . ?
O1 Dy1 H2C 70.2(19) . . ?
O1 Dy1 H1C 111.3(12) . . ?
O1 Dy1 H1D 68.3(12) . . ?
O2 Dy1 O1 72.1(4) . . ?
O2 Dy1 O4 139.5(3) . . ?
O2 Dy1 B1 90.0(3) . . ?
O2 Dy1 B2 90.2(3) . . ?
O2 Dy1 H2A 113.6(13) . . ?
O2 Dy1 H2B 86(3) . . ?
O2 Dy1 H1B 66.4(9) . . ?
O2 Dy1 H2C 71(2) . . ?
O2 Dy1 H1C 108.6(15) . . ?
O2 Dy1 H1D 95(2) . . ?
O3 Dy1 O1 142.8(4) . . ?
O3 Dy1 O2 70.8(3) . . ?
O3 Dy1 O4 69.0(3) . . ?
O3 Dy1 B1 87.0(3) . . ?
O3 Dy1 B2 92.0(3) . . ?
O3 Dy1 H2A 108(2) . . ?
O3 Dy1 H2B 67.4(8) . . ?
O3 Dy1 H1B 71.9(17) . . ?
O3 Dy1 H2C 100(3) . . ?
O3 Dy1 H1C 78.1(19) . . ?
O3 Dy1 H1D 111.7(6) . . ?
O4 Dy1 B1 92.8(3) . . ?
O4 Dy1 B2 86.4(3) . . ?
O4 Dy1 H2A 75(3) . . ?
O4 Dy1 H2B 74(3) . . ?
O4 Dy1 H1B 104.9(19) . . ?
O4 Dy1 H2C 111.6(5) . . ?
O4 Dy1 H1C 67.6(5) . . ?
O4 Dy1 H1D 104.4(18) . . ?
O5 Dy1 O1 71.9(4) . . ?
O5 Dy1 O2 143.9(3) . . ?
O5 Dy1 O3 144.8(3) . . ?
O5 Dy1 O4 76.6(3) . . ?
O5 Dy1 B1 87.8(3) . . ?
O5 Dy1 B2 92.7(3) . . ?
O5 Dy1 H2A 68.3(10) . . ?
O5 Dy1 H2B 110(2) . . ?
O5 Dy1 H1B 111.7(8) . . ?
O5 Dy1 H2C 99(3) . . ?
O5 Dy1 H1C 83(2) . . ?
O5 Dy1 H1D 69.9(15) . . ?
B1 Dy1 H2A 154.9(6) . . ?
B1 Dy1 H2B 153.9(6) . . ?
B1 Dy1 H1B 25.1(4) . . ?
B1 Dy1 H2C 155.6(6) . . ?
B1 Dy1 H1C 25.2(4) . . ?
B1 Dy1 H1D 24.8(4) . . ?
B2 Dy1 B1 178.9(4) . . ?
B2 Dy1 H2A 25.2(4) . . ?
B2 Dy1 H2B 25.1(4) . . ?
B2 Dy1 H1B 154.8(6) . . ?
B2 Dy1 H2C 25.2(4) . . ?
B2 Dy1 H1C 153.9(6) . . ?
B2 Dy1 H1D 156.1(6) . . ?
H2A Dy1 H2B 43.3(5) . . ?
H2A Dy1 H1B 180(4) . . ?
H2A Dy1 H2C 43.2(5) . . ?
H2A Dy1 H1C 137(2) . . ?
H2A Dy1 H1D 137.0(19) . . ?
H2B Dy1 O1 113.5(16) . . ?
H2B Dy1 O2 86(3) . . ?
H2B Dy1 O3 67.4(8) . . ?
H2B Dy1 O4 74(3) . . ?
H2B Dy1 O5 110(2) . . ?
H2B Dy1 B1 153.9(6) . . ?
H2B Dy1 B2 25.1(4) . . ?
H2B Dy1 H2A 43.3(5) . . ?
H2B Dy1 H2B 0(3) . . ?
H2B Dy1 H1B 137(2) . . ?
H2B Dy1 H1B 137(2) . . ?
H2B Dy1 H2C 43.3(5) . . ?
H2B Dy1 H2C 43.3(5) . . ?
H2B Dy1 H1C 135(2) . . ?
H2B Dy1 H1C 135(2) . . ?
H2B Dy1 H1D 178(3) . . ?
H2B Dy1 H1D 178(3) . . ?
H1B Dy1 H2C 137(2) . . ?
H1B Dy1 H1C 43.0(5) . . ?
H1B Dy1 H1D 43.0(5) . . ?
H2C Dy1 H1C 178(3) . . ?
H2C Dy1 H1D 139(2) . . ?
H1C Dy1 H1D 43.0(5) . . ?
C1 O1 Dy1 132.2(12) . . ?
C1 O1 C4 105.5(14) . . ?
C4 O1 Dy1 121.7(10) . . ?
C5 O2 Dy1 126.7(9) . . ?
C5 O2 C8 107.1(11) . . ?
C8 O2 Dy1 125.7(9) . . ?
C9 O3 Dy1 125.7(7) . . ?
C12 O3 Dy1 126.3(7) . . ?
C12 O3 C9 107.9(10) . . ?
C13 O4 Dy1 129.8(8) . . ?
C13 O4 C16 108.1(10) . . ?
C16 O4 Dy1 121.2(8) . . ?
C17 O5 Dy1 127.4(9) . . ?
C17 O5 C20 109.0(11) . . ?
C20 O5 Dy1 123.3(8) . . ?
Dy1 B1 H1A 179(2) . . ?
Dy1 B1 H1B 70.9(11) . . ?
Dy1 B1 H1C 70.7(11) . . ?
Dy1 B1 H1D 70.9(11) . . ?
H1A B1 H1B 109(2) . . ?
H1A B1 H1C 108(2) . . ?
H1A B1 H1D 110(2) . . ?
H1B B1 H1C 109(2) . . ?
H1B B1 H1D 111(2) . . ?
H1C B1 H1D 110(2) . . ?
Dy1 B2 H2A 71.1(11) . . ?
Dy1 B2 H2B 71.1(11) . . ?
Dy1 B2 H2C 71.1(11) . . ?
Dy1 B2 H2D 179(2) . . ?
H2A B2 H2B 110(2) . . ?
H2A B2 H2C 110(2) . . ?
H2A B2 H2D 109(2) . . ?
H2B B2 H2C 110(2) . . ?
H2B B2 H2D 109(2) . . ?
H2C B2 H2D 109(2) . . ?
C21 B3 C39 114.2(9) . . ?
C27 B3 C21 113.6(9) . . ?
C27 B3 C39 103.7(8) . . ?
C33 B3 C21 103.8(8) . . ?
C33 B3 C27 112.2(9) . . ?
C33 B3 C39 109.5(9) . . ?
O1 C1 H1E 109.7 . . ?
O1 C1 H1F 109.7 . . ?
O1 C1 C2 109.9(18) . . ?
H1E C1 H1F 108.2 . . ?
C2 C1 H1E 109.7 . . ?
C2 C1 H1F 109.7 . . ?
C1 C2 H2E 110.1 . . ?
C1 C2 H2F 110.1 . . ?
C1 C2 C3 107.8(17) . . ?
H2E C2 H2F 108.5 . . ?
C3 C2 H2E 110.1 . . ?
C3 C2 H2F 110.1 . . ?
C2 C3 H3A 111.9 . . ?
C2 C3 H3B 111.9 . . ?
C2 C3 C4 99.2(19) . . ?
H3A C3 H3B 109.6 . . ?
C4 C3 H3A 111.9 . . ?
C4 C3 H3B 111.9 . . ?
O1 C4 C3 106.8(18) . . ?
O1 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
O2 C5 H5A 110.6 . . ?
O2 C5 H5B 110.6 . . ?
O2 C5 C6 105.9(15) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
C5 C6 H6A 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.0 . . ?
C7 C6 C5 103.5(15) . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
C6 C7 C8 101.8(16) . . ?
H7A C7 H7B 109.3 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
O2 C8 C7 104.5(14) . . ?
O2 C8 H8A 110.9 . . ?
O2 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
O3 C9 H9A 110.9 . . ?
O3 C9 H9B 110.9 . . ?
O3 C9 C10 104.4(12) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 C9 104.2(14) . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C10 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C10 C11 C12 104.8(15) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
O3 C12 C11 105.5(13) . . ?
O3 C12 H12A 110.6 . . ?
O3 C12 H12B 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
O4 C13 H13A 110.7 . . ?
O4 C13 H13B 110.7 . . ?
O4 C13 C14 105.3(13) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 C13 104.8(14) . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C14 C15 C16 103.3(16) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
O4 C16 H16A 110.9 . . ?
O4 C16 H16B 110.9 . . ?
C15 C16 O4 104.1(12) . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
O5 C17 H17A 110.9 . . ?
O5 C17 H17B 110.9 . . ?
O5 C17 C18 104.1(15) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 C17 103.1(18) . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 C20 108.1(18) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
O5 C20 H20A 111.2 . . ?
O5 C20 H20B 111.2 . . ?
C19 C20 O5 102.6(16) . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.2 . . ?
C22 C21 B3 118.2(12) . . ?
C26 C21 B3 126.5(11) . . ?
C26 C21 C22 114.8(12) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(15) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(17) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(16) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.5(16) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 121.7(14) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 B3 124.2(11) . . ?
C28 C27 C32 115.0(13) . . ?
C32 C27 B3 120.8(12) . . ?
C27 C28 H28 116.8 . . ?
C27 C28 C29 126.3(14) . . ?
C29 C28 H28 116.8 . . ?
C28 C29 H29 121.2 . . ?
C30 C29 C28 117.6(15) . . ?
C30 C29 H29 121.2 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(15) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(16) . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C31 121.1(17) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 B3 119.9(12) . . ?
C38 C33 B3 126.6(11) . . ?
C38 C33 C34 113.4(12) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 C33 123.1(15) . . ?
C35 C34 H34 118.4 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(16) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.4(15) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(17) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 118.1 . . ?
C37 C38 C33 123.7(14) . . ?
C37 C38 H38 118.1 . . ?
C40 C39 B3 122.8(11) . . ?
C44 C39 B3 123.4(11) . . ?
C44 C39 C40 113.6(12) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.5(15) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(15) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.9(14) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 121.0 . . ?
C44 C43 C42 117.9(16) . . ?
C44 C43 H43 121.0 . . ?
C39 C44 C43 124.5(15) . . ?
C39 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?

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 O1 C1 C2 164.0(13) . . . . ?
Dy1 O1 C4 C3 -146.7(14) . . . . ?
Dy1 O2 C5 C6 -176.2(12) . . . . ?
Dy1 O2 C8 C7 -158.1(12) . . . . ?
Dy1 O3 C9 C10 -171.5(10) . . . . ?
Dy1 O3 C12 C11 -166.8(11) . . . . ?
Dy1 O4 C13 C14 -174.6(11) . . . . ?
Dy1 O4 C16 C15 -163.6(12) . . . . ?
Dy1 O5 C17 C18 -167.5(13) . . . . ?
Dy1 O5 C20 C19 -172.4(14) . . . . ?
O1 C1 C2 C3 -14(3) . . . . ?
O2 C5 C6 C7 -34(2) . . . . ?
O3 C9 C10 C11 -31.2(18) . . . . ?
O4 C13 C14 C15 -35(2) . . . . ?
O5 C17 C18 C19 -34(3) . . . . ?
B3 C21 C22 C23 -176.3(12) . . . . ?
B3 C21 C26 C25 176.8(12) . . . . ?
B3 C27 C28 C29 177.7(13) . . . . ?
B3 C27 C32 C31 -176.1(14) . . . . ?
B3 C33 C34 C35 -177.4(12) . . . . ?
B3 C33 C38 C37 177.5(12) . . . . ?
B3 C39 C40 C41 -176.2(12) . . . . ?
B3 C39 C44 C43 175.6(13) . . . . ?
C1 O1 C4 C3 26(2) . . . . ?
C1 C2 C3 C4 28(2) . . . . ?
C2 C3 C4 O1 -32(2) . . . . ?
C4 O1 C1 C2 -7(2) . . . . ?
C5 O2 C8 C7 14.2(18) . . . . ?
C5 C6 C7 C8 42(2) . . . . ?
C6 C7 C8 O2 -34(2) . . . . ?
C8 O2 C5 C6 11.7(18) . . . . ?
C9 O3 C12 C11 8.9(18) . . . . ?
C9 C10 C11 C12 37(2) . . . . ?
C10 C11 C12 O3 -29(2) . . . . ?
C12 O3 C9 C10 12.8(16) . . . . ?
C13 O4 C16 C15 6.4(19) . . . . ?
C13 C14 C15 C16 38(2) . . . . ?
C14 C15 C16 O4 -27(2) . . . . ?
C16 O4 C13 C14 16.5(18) . . . . ?
C17 O5 C20 C19 2(2) . . . . ?
C17 C18 C19 C20 36(3) . . . . ?
C18 C19 C20 O5 -25(3) . . . . ?
C20 O5 C17 C18 19(2) . . . . ?
C21 B3 C27 C28 162.3(13) . . . . ?
C21 B3 C27 C32 -18.5(17) . . . . ?
C21 B3 C33 C34 75.7(13) . . . . ?
C21 B3 C33 C38 -100.2(13) . . . . ?
C21 B3 C39 C40 -148.1(11) . . . . ?
C21 B3 C39 C44 36.7(15) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C21 C26 C25 5(2) . . . . ?
C22 C23 C24 C25 4(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
C26 C21 C22 C23 -4(2) . . . . ?
C27 B3 C21 C22 -52.9(15) . . . . ?
C27 B3 C21 C26 135.4(13) . . . . ?
C27 B3 C33 C34 -161.3(11) . . . . ?
C27 B3 C33 C38 22.8(16) . . . . ?
C27 B3 C39 C40 87.9(12) . . . . ?
C27 B3 C39 C44 -87.4(13) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C27 C32 C31 3(2) . . . . ?
C28 C29 C30 C31 4(3) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C27 -1(3) . . . . ?
C32 C27 C28 C29 -1(2) . . . . ?
C33 B3 C21 C22 69.2(13) . . . . ?
C33 B3 C21 C26 -102.4(15) . . . . ?
C33 B3 C27 C28 45.0(16) . . . . ?
C33 B3 C27 C32 -135.8(13) . . . . ?
C33 B3 C39 C40 -32.1(14) . . . . ?
C33 B3 C39 C44 152.6(11) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C33 C38 C37 1.4(19) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C33 -2(2) . . . . ?
C38 C33 C34 C35 -1.0(19) . . . . ?
C39 B3 C21 C22 -171.6(11) . . . . ?
C39 B3 C21 C26 16.8(17) . . . . ?
C39 B3 C27 C28 -73.2(14) . . . . ?
C39 B3 C27 C32 106.0(14) . . . . ?
C39 B3 C33 C34 -46.7(13) . . . . ?
C39 B3 C33 C38 137.4(11) . . . . ?
C39 C40 C41 C42 -2(2) . . . . ?
C40 C39 C44 C43 0(2) . . . . ?
C40 C41 C42 C43 5(2) . . . . ?
C41 C42 C43 C44 -5(2) . . . . ?
C42 C43 C44 C39 3(2) . . . . ?
C44 C39 C40 C41 -0.5(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
