# 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_a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1972482'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Dy N6, C24 H20 B, 4(C5 H5 N)'
_chemical_formula_sum            'C88 H76 B Dy N10'
_chemical_formula_weight         1446.89

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.2568(17)
_cell_length_b                   14.3700(13)
_cell_length_c                   26.520(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6957.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6993
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2980
_exptl_transmission_factor_min   0.734
_exptl_transmission_factor_max   0.747
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.130
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82658
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.354
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9593
_reflns_number_gt                8154
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+20.8964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9593
_refine_ls_number_parameters     454
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.33812(2) 0.250000 0.67549(2) 0.02104(5) Uani 1 2 d S T P . .
N1 N 0.33560(19) 0.250000 0.76344(12) 0.0284(7) Uani 1 2 d S T P . .
C1 C 0.2742(2) 0.250000 0.79557(16) 0.0311(10) Uani 1 2 d S T P . .
B1 B 0.3876(2) 0.750000 0.77806(16) 0.0220(9) Uani 1 2 d S T P A .
N2 N 0.33760(19) 0.250000 0.58743(12) 0.0263(7) Uani 1 2 d S T P . .
C2 C 0.2950(2) 0.250000 0.84701(15) 0.0283(9) Uani 1 2 d S T P . .
N3 N 0.24305(13) 0.12778(18) 0.67748(10) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.3740(2) 0.250000 0.84720(15) 0.0233(8) Uani 1 2 d S T P . .
N4 N 0.43586(13) 0.37039(17) 0.67421(9) 0.0256(5) Uani 1 1 d . . . . .
C4 C 0.3960(2) 0.250000 0.79605(14) 0.0237(8) Uani 1 2 d S T P . .
C5 C 0.1997(3) 0.250000 0.78266(17) 0.0415(12) Uani 1 2 d S T P . .
H5A H 0.184610 0.250000 0.748374 0.050 Uiso 1 2 calc R U P . .
N5 N 0.1506(2) 0.250000 0.53636(13) 0.0320(8) Uani 1 2 d S T P . .
C6 C 0.1490(3) 0.250000 0.8211(2) 0.0584(17) Uani 1 2 d S T P . .
H6A H 0.098475 0.250000 0.812703 0.070 Uiso 1 2 calc R U P . .
N6 N 0.5174(2) 0.250000 0.52622(14) 0.0398(9) Uani 1 2 d S T P . .
C7 C 0.1687(3) 0.250000 0.87189(18) 0.0462(13) Uani 1 2 d S T P . .
H7A H 0.132002 0.250000 0.897313 0.055 Uiso 1 2 calc R U P . .
C8 C 0.2417(3) 0.250000 0.88490(16) 0.0329(10) Uani 1 2 d S T P . .
H8A H 0.255749 0.250000 0.919383 0.039 Uiso 1 2 calc R U P . .
C9 C 0.4703(2) 0.250000 0.78426(16) 0.0281(9) Uani 1 2 d S T P . .
H9A H 0.485427 0.250000 0.749986 0.034 Uiso 1 2 calc R U P . .
C10 C 0.5224(2) 0.250000 0.82242(18) 0.0314(9) Uani 1 2 d S T P . .
H10A H 0.573122 0.250000 0.814296 0.038 Uiso 1 2 calc R U P . .
C11 C 0.4999(3) 0.250000 0.87324(17) 0.0341(10) Uani 1 2 d S T P . .
H11A H 0.535629 0.250000 0.899257 0.041 Uiso 1 2 calc R U P . .
C12 C 0.4259(3) 0.250000 0.88580(16) 0.0288(9) Uani 1 2 d S T P . .
H12A H 0.411008 0.250000 0.920115 0.035 Uiso 1 2 calc R U P . .
C13 C 0.33650(16) 0.1730(3) 0.55513(10) 0.0326(7) Uani 1 1 d . . . . .
C14 C 0.33465(16) 0.2002(3) 0.50367(11) 0.0394(8) Uani 1 1 d . . . . .
C15 C 0.33577(19) 0.0788(3) 0.56740(12) 0.0394(8) Uani 1 1 d . . . . .
H15A H 0.337644 0.059488 0.601638 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3323(2) 0.0136(3) 0.52900(15) 0.0543(10) Uani 1 1 d . . . . .
H16A H 0.331513 -0.050795 0.537180 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3298(2) 0.0409(4) 0.47834(15) 0.0644(14) Uani 1 1 d . . . . .
H17A H 0.327149 -0.004998 0.452602 0.077 Uiso 1 1 calc R U . . .
C18 C 0.33125(19) 0.1336(4) 0.46561(13) 0.0555(12) Uani 1 1 d . . . . .
H18A H 0.329929 0.152041 0.431217 0.067 Uiso 1 1 calc R U . . .
C19 C 0.19311(17) 0.1230(2) 0.64006(12) 0.0320(7) Uani 1 1 d . . . . .
H19A H 0.196453 0.166240 0.613065 0.038 Uiso 1 1 calc R U . . .
C20 C 0.13768(19) 0.0584(3) 0.63926(15) 0.0476(10) Uani 1 1 d . . . . .
H20A H 0.102756 0.058375 0.612705 0.057 Uiso 1 1 calc R U . . .
C21 C 0.1334(2) -0.0064(3) 0.67754(18) 0.0626(13) Uani 1 1 d . . . . .
H21A H 0.096006 -0.052334 0.677439 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1841(2) -0.0033(3) 0.71586(17) 0.0576(12) Uani 1 1 d . . . . .
H22A H 0.182495 -0.047443 0.742521 0.069 Uiso 1 1 calc R U . . .
C23 C 0.23751(18) 0.0648(3) 0.71500(13) 0.0395(8) Uani 1 1 d . . . . .
H23A H 0.271736 0.067412 0.741945 0.047 Uiso 1 1 calc R U . . .
C24 C 0.44138(17) 0.4350(2) 0.71074(13) 0.0337(7) Uani 1 1 d . . . . .
H24A H 0.409734 0.430571 0.739074 0.040 Uiso 1 1 calc R U . . .
C25 C 0.49082(19) 0.5073(3) 0.70892(15) 0.0436(9) Uani 1 1 d . . . . .
H25A H 0.492465 0.552300 0.735125 0.052 Uiso 1 1 calc R U . . .
C26 C 0.53791(19) 0.5132(2) 0.66838(16) 0.0468(9) Uani 1 1 d . . . . .
H26A H 0.572298 0.562638 0.666125 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5344(2) 0.4470(3) 0.63157(15) 0.0447(9) Uani 1 1 d . . . . .
H27A H 0.567160 0.448893 0.603757 0.054 Uiso 1 1 calc R U . . .
C28 C 0.48244(18) 0.3772(2) 0.63526(12) 0.0327(7) Uani 1 1 d . . . . .
H28A H 0.479665 0.332153 0.609101 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1504(2) 0.1722(3) 0.50992(14) 0.0476(9) Uani 1 1 d . . . . .
H29A H 0.152657 0.114735 0.527558 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1470(3) 0.1701(4) 0.45798(15) 0.0675(14) Uani 1 1 d . . . . .
H30A H 0.146484 0.112266 0.440624 0.081 Uiso 1 1 calc R U . . .
C31 C 0.1445(3) 0.250000 0.4322(2) 0.066(2) Uani 1 2 d S T P . .
H31A H 0.140932 0.249998 0.396483 0.079 Uiso 1 2 calc R U P . .
C32 C 0.5214(2) 0.1717(3) 0.49992(15) 0.0543(11) Uani 1 1 d . . . . .
H32A H 0.517219 0.114441 0.517612 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5311(3) 0.1685(4) 0.44859(15) 0.0717(15) Uani 1 1 d . . . . .
H33A H 0.533953 0.110469 0.431562 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5367(3) 0.250000 0.4224(2) 0.077(3) Uani 1 2 d S T P . .
H34A H 0.544194 0.249999 0.386955 0.092 Uiso 1 2 calc R U P . .
C35 C 0.36087(17) 0.6541(2) 0.80768(11) 0.0326(7) Uani 1 1 d . . . . .
C36 C 0.2894(7) 0.6179(7) 0.8110(4) 0.044(2) Uani 0.5 1 d D . P A 1
H36A H 0.251444 0.652183 0.795077 0.052 Uiso 0.5 1 calc R U P A 1
C37 C 0.2693(7) 0.5350(8) 0.8360(5) 0.052(3) Uani 0.5 1 d D . P A 1
H37A H 0.219505 0.515797 0.836244 0.062 Uiso 0.5 1 calc R U P A 1
C38 C 0.3217(9) 0.4817(15) 0.8601(11) 0.063(4) Uani 0.5 1 d D . P A 1
H38A H 0.308340 0.428521 0.879307 0.075 Uiso 0.5 1 calc R U P A 1
C39 C 0.3938(9) 0.5079(10) 0.8554(4) 0.057(3) Uani 0.5 1 d D . P A 1
H39A H 0.430954 0.469409 0.869278 0.069 Uiso 0.5 1 calc R U P A 1
C40 C 0.4137(10) 0.5897(12) 0.8307(6) 0.039(3) Uani 0.5 1 d D . P A 1
H40A H 0.464341 0.604615 0.828566 0.047 Uiso 0.5 1 calc R U P A 1
C36' C 0.2841(7) 0.6525(7) 0.8218(4) 0.044(2) Uani 0.5 1 d D . P A 2
H36B H 0.253488 0.705178 0.816919 0.052 Uiso 0.5 1 calc R U P A 2
C37' C 0.2567(8) 0.5698(8) 0.8431(5) 0.052(3) Uani 0.5 1 d D . P A 2
H37B H 0.206617 0.566789 0.852620 0.062 Uiso 0.5 1 calc R U P A 2
C38' C 0.3011(9) 0.4925(14) 0.8504(11) 0.063(4) Uani 0.5 1 d D . P A 2
H38B H 0.281047 0.436460 0.863449 0.075 Uiso 0.5 1 calc R U P A 2
C39' C 0.3743(9) 0.4979(10) 0.8387(4) 0.057(3) Uani 0.5 1 d D . P A 2
H39B H 0.405796 0.446320 0.844440 0.069 Uiso 0.5 1 calc R U P A 2
C40' C 0.4018(10) 0.5803(12) 0.8182(6) 0.039(3) Uani 0.5 1 d D . P A 2
H40B H 0.452818 0.583730 0.811301 0.047 Uiso 0.5 1 calc R U P A 2
C41 C 0.3507(2) 0.750000 0.72154(15) 0.0342(11) Uani 1 2 d S T P . .
C42 C 0.33415(17) 0.6676(3) 0.69609(12) 0.0442(9) Uani 1 1 d . . . . .
H42A H 0.344716 0.609781 0.711890 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3024(2) 0.6675(4) 0.64790(13) 0.0631(14) Uani 1 1 d . . . . .
H43A H 0.291997 0.610187 0.631525 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2865(3) 0.750000 0.62445(19) 0.073(3) Uani 1 2 d S T P . .
H44A H 0.264387 0.750000 0.592017 0.088 Uiso 1 2 calc R U P . .
C45 C 0.4775(2) 0.750000 0.77418(14) 0.0206(7) Uani 1 2 d DS T P . .
C46 C 0.5171(2) 0.750000 0.72915(14) 0.0224(8) Uani 1 2 d DS T P A .
H46A H 0.490631 0.750000 0.698306 0.027 Uiso 1 2 calc R U P . .
C47 C 0.5936(2) 0.750000 0.72700(16) 0.0247(8) Uani 1 2 d DS T P . .
H47A H 0.617686 0.750000 0.695257 0.030 Uiso 1 2 calc R U P A .
C48 C 0.6338(2) 0.750000 0.77053(18) 0.0370(11) Uani 1 2 d DS T P A .
H48A H 0.685823 0.750000 0.769355 0.044 Uiso 1 2 calc R U P . .
C49 C 0.5975(3) 0.750000 0.81614(18) 0.0488(15) Uani 1 2 d DS T P . .
H49A H 0.624656 0.750000 0.846721 0.059 Uiso 1 2 calc R U P A .
C50 C 0.5212(2) 0.750000 0.81751(16) 0.0378(11) Uani 1 2 d S T P A .
H50A H 0.497643 0.750000 0.849467 0.045 Uiso 1 2 calc R U P . .


_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 N1 2.333(3) . ?
Dy1 N2 2.335(3) . ?
Dy1 N3 2.470(2) . ?
Dy1 N3 2.470(2) 7_565 ?
Dy1 N4 2.485(2) . ?
Dy1 N4 2.486(2) 7_565 ?
N1 C4 1.402(5) . ?
N1 C1 1.408(5) . ?
C1 C5 1.403(6) . ?
C1 C2 1.416(6) . ?
B1 C41 1.643(6) . ?
B1 C45 1.645(6) . ?
B1 C35 1.659(4) . ?
B1 C35 1.659(4) 7_575 ?
N2 C13 1.399(4) 7_565 ?
N2 C13 1.399(4) . ?
C2 C8 1.399(6) . ?
C2 C3 1.442(6) . ?
N3 C19 1.349(4) . ?
N3 C23 1.349(4) . ?
C3 C12 1.395(5) . ?
C3 C4 1.415(5) . ?
N4 C28 1.342(4) . ?
N4 C24 1.346(4) . ?
C4 C9 1.392(6) . ?
C5 C6 1.377(7) . ?
C5 H5A 0.9500 . ?
N5 C29 1.320(4) 7_565 ?
N5 C29 1.320(4) . ?
C6 C7 1.393(7) . ?
C6 H6A 0.9500 . ?
N6 C32 1.326(5) 7_565 ?
N6 C32 1.326(5) . ?
C7 C8 1.377(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.409(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C15 1.393(5) . ?
C13 C14 1.420(4) . ?
C14 C18 1.392(5) . ?
C14 C14 1.432(8) 7_565 ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.400(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.364(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.337(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.365(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40' 1.33(2) . ?
C35 C36 1.407(13) . ?
C35 C36' 1.451(13) . ?
C35 C40 1.47(2) . ?
C36 C37 1.411(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(13) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.393(11) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C36' C37' 1.406(11) . ?
C36' H36B 0.9500 . ?
C37' C38' 1.389(13) . ?
C37' H37B 0.9500 . ?
C38' C39' 1.375(12) . ?
C38' H38B 0.9500 . ?
C39' C40' 1.396(11) . ?
C39' H39B 0.9500 . ?
C40' H40B 0.9500 . ?
C41 C42 1.396(4) . ?
C41 C42 1.396(4) 7_575 ?
C42 C43 1.403(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.370(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(5) . ?
C45 C50 1.399(6) . ?
C46 C47 1.398(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.368(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.379(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.395(6) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?

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
N1 Dy1 N2 178.64(11) . . ?
N1 Dy1 N3 87.98(8) . . ?
N2 Dy1 N3 91.06(8) . . ?
N1 Dy1 N3 87.98(8) . 7_565 ?
N2 Dy1 N3 91.06(8) . 7_565 ?
N3 Dy1 N3 90.65(12) . 7_565 ?
N1 Dy1 N4 91.59(8) . . ?
N2 Dy1 N4 89.39(8) . . ?
N3 Dy1 N4 178.70(8) . . ?
N3 Dy1 N4 90.56(8) 7_565 . ?
N1 Dy1 N4 91.59(8) . 7_565 ?
N2 Dy1 N4 89.39(8) . 7_565 ?
N3 Dy1 N4 90.56(8) . 7_565 ?
N3 Dy1 N4 178.70(8) 7_565 7_565 ?
N4 Dy1 N4 88.22(11) . 7_565 ?
C4 N1 C1 104.6(3) . . ?
C4 N1 Dy1 127.0(3) . . ?
C1 N1 Dy1 128.4(3) . . ?
C5 C1 N1 128.6(4) . . ?
C5 C1 C2 119.7(4) . . ?
N1 C1 C2 111.7(4) . . ?
C41 B1 C45 110.6(3) . . ?
C41 B1 C35 108.2(2) . . ?
C45 B1 C35 108.8(2) . . ?
C41 B1 C35 108.2(2) . 7_575 ?
C45 B1 C35 108.8(2) . 7_575 ?
C35 B1 C35 112.3(3) . 7_575 ?
C13 N2 C13 104.5(3) 7_565 . ?
C13 N2 Dy1 127.74(17) 7_565 . ?
C13 N2 Dy1 127.74(17) . . ?
C8 C2 C1 120.3(4) . . ?
C8 C2 C3 133.9(4) . . ?
C1 C2 C3 105.8(4) . . ?
C19 N3 C23 117.2(3) . . ?
C19 N3 Dy1 119.7(2) . . ?
C23 N3 Dy1 123.1(2) . . ?
C12 C3 C4 120.7(4) . . ?
C12 C3 C2 133.0(4) . . ?
C4 C3 C2 106.3(3) . . ?
C28 N4 C24 117.2(3) . . ?
C28 N4 Dy1 121.1(2) . . ?
C24 N4 Dy1 121.6(2) . . ?
C9 C4 N1 128.9(4) . . ?
C9 C4 C3 119.5(4) . . ?
N1 C4 C3 111.6(3) . . ?
C6 C5 C1 118.0(4) . . ?
C6 C5 H5A 121.0 . . ?
C1 C5 H5A 121.0 . . ?
C29 N5 C29 115.8(4) 7_565 . ?
C5 C6 C7 122.9(5) . . ?
C5 C6 H6A 118.5 . . ?
C7 C6 H6A 118.5 . . ?
C32 N6 C32 116.2(5) 7_565 . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C2 119.6(4) . . ?
C7 C8 H8A 120.2 . . ?
C2 C8 H8A 120.2 . . ?
C4 C9 C10 120.3(4) . . ?
C4 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C3 118.9(4) . . ?
C11 C12 H12A 120.5 . . ?
C3 C12 H12A 120.5 . . ?
C15 C13 N2 128.7(3) . . ?
C15 C13 C14 119.5(3) . . ?
N2 C13 C14 111.8(3) . . ?
C18 C14 C13 120.6(4) . . ?
C18 C14 C14 133.4(3) . 7_565 ?
C13 C14 C14 106.0(2) . 7_565 ?
C16 C15 C13 119.1(3) . . ?
C16 C15 H15A 120.4 . . ?
C13 C15 H15A 120.4 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C14 119.3(4) . . ?
C17 C18 H18A 120.4 . . ?
C14 C18 H18A 120.4 . . ?
N3 C19 C20 122.9(3) . . ?
N3 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
N3 C23 C22 122.7(3) . . ?
N3 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
N4 C24 C25 123.0(3) . . ?
N4 C24 H24A 118.5 . . ?
C25 C24 H24A 118.5 . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 119.1(3) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
N4 C28 C27 122.8(3) . . ?
N4 C28 H28A 118.6 . . ?
C27 C28 H28A 118.6 . . ?
N5 C29 C30 123.3(4) . . ?
N5 C29 H29A 118.3 . . ?
C30 C29 H29A 118.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C30 118.4(5) 7_565 . ?
C30 C31 H31A 120.8 7_565 . ?
C30 C31 H31A 120.8 . . ?
N6 C32 C33 123.8(5) . . ?
N6 C32 H32A 118.1 . . ?
C33 C32 H32A 118.1 . . ?
C34 C33 C32 119.0(5) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C33 C34 C33 118.1(5) . 7_565 ?
C33 C34 H34A 120.9 . . ?
C33 C34 H34A 120.9 7_565 . ?
C40' C35 C36' 118.5(9) . . ?
C36 C35 C40 110.4(8) . . ?
C40' C35 B1 126.7(8) . . ?
C36 C35 B1 127.5(6) . . ?
C36' C35 B1 114.8(6) . . ?
C40 C35 B1 121.8(7) . . ?
C35 C36 C37 125.7(11) . . ?
C35 C36 H36A 117.2 . . ?
C37 C36 H36A 117.2 . . ?
C38 C37 C36 120.3(12) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C39 C38 C37 117.9(12) . . ?
C39 C38 H38A 121.0 . . ?
C37 C38 H38A 121.0 . . ?
C38 C39 C40 121.6(14) . . ?
C38 C39 H39A 119.2 . . ?
C40 C39 H39A 119.2 . . ?
C39 C40 C35 123.7(13) . . ?
C39 C40 H40A 118.2 . . ?
C35 C40 H40A 118.2 . . ?
C37' C36' C35 117.4(10) . . ?
C37' C36' H36B 121.3 . . ?
C35 C36' H36B 121.3 . . ?
C38' C37' C36' 121.6(12) . . ?
C38' C37' H37B 119.2 . . ?
C36' C37' H37B 119.2 . . ?
C39' C38' C37' 119.4(12) . . ?
C39' C38' H38B 120.3 . . ?
C37' C38' H38B 120.3 . . ?
C38' C39' C40' 119.0(13) . . ?
C38' C39' H39B 120.5 . . ?
C40' C39' H39B 120.5 . . ?
C35 C40' C39' 123.9(14) . . ?
C35 C40' H40B 118.1 . . ?
C39' C40' H40B 118.1 . . ?
C42 C41 C42 116.1(4) . 7_575 ?
C42 C41 B1 122.0(2) . . ?
C42 C41 B1 122.0(2) 7_575 . ?
C41 C42 C43 122.0(4) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C43 119.9(5) 7_575 . ?
C43 C44 H44A 120.1 7_575 . ?
C43 C44 H44A 120.1 . . ?
C46 C45 C50 114.0(4) . . ?
C46 C45 B1 124.8(3) . . ?
C50 C45 B1 121.2(3) . . ?
C45 C46 C47 123.5(4) . . ?
C45 C46 H46A 118.2 . . ?
C47 C46 H46A 118.2 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C48 C49 118.8(4) . . ?
C47 C48 H48A 120.6 . . ?
C49 C48 H48A 120.6 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49A 119.9 . . ?
C50 C49 H49A 119.9 . . ?
C49 C50 C45 123.3(4) . . ?
C49 C50 H50A 118.4 . . ?
C45 C50 H50A 118.4 . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_ss_sq
_database_code_depnum_ccdc_archive 'CCDC 1972483'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko'
;Chemical Department MSU
Russia
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 Dy N2 O4, C24 H20 B, 2 (C4 H8 O)'
_chemical_formula_sum            'C72 H84 B Dy N2 O6'
_chemical_formula_weight         1246.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.568(6)
_cell_length_b                   43.568(6)
_cell_length_c                   25.538(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41980(13)
_cell_formula_units_Z            18
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4599
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      22.33

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_F_000             11682
_exptl_transmission_factor_min   0.733
_exptl_transmission_factor_max   0.940
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116530
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.935
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16419
_reflns_number_gt                8422
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+12.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16419
_refine_ls_number_parameters     649
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.90455(2) 0.26999(2) 0.46911(2) 0.05409(9) Uani 1 1 d . . . . .
N1 N 0.86904(11) 0.27188(10) 0.53593(14) 0.0539(11) Uani 1 1 d . . . . .
N2 N 0.94611(11) 0.27187(11) 0.41055(15) 0.0554(11) Uani 1 1 d . . . . .
O1 O 0.94245(9) 0.27124(9) 0.53526(13) 0.0669(10) Uani 1 1 d . . . . .
O2 O 0.87356(10) 0.20825(9) 0.47095(12) 0.0660(10) Uani 1 1 d . . . . .
O3 O 0.93466(8) 0.33195(8) 0.46341(11) 0.0531(9) Uani 1 1 d . . . . .
O4 O 0.86643(8) 0.26845(8) 0.40453(11) 0.0505(9) Uani 1 1 d . . . . .
C1 C 0.86145(14) 0.25279(14) 0.58431(19) 0.0567(15) Uani 1 1 d . . . . .
C2 C 0.84130(15) 0.26209(15) 0.6174(2) 0.0669(17) Uani 1 1 d . . . . .
C3 C 0.83543(15) 0.28727(15) 0.5896(2) 0.0622(15) Uani 1 1 d . . . . .
C4 C 0.85250(14) 0.29173(14) 0.5404(2) 0.0575(14) Uani 1 1 d . . . . .
C5 C 0.87051(14) 0.22821(14) 0.6004(2) 0.0651(16) Uani 1 1 d . . . . .
H5A H 0.883563 0.221870 0.578664 0.078 Uiso 1 1 calc R U . . .
C6 C 0.85983(17) 0.21305(14) 0.6497(2) 0.079(2) Uani 1 1 d . . . . .
H6A H 0.866089 0.196627 0.660981 0.095 Uiso 1 1 calc R U . . .
C7 C 0.84006(18) 0.22190(18) 0.6822(2) 0.091(2) Uani 1 1 d . . . . .
H7A H 0.833044 0.211247 0.714912 0.109 Uiso 1 1 calc R U . . .
C8 C 0.83073(16) 0.24627(17) 0.6666(2) 0.0795(19) Uani 1 1 d . . . . .
H8A H 0.817472 0.252187 0.688623 0.095 Uiso 1 1 calc R U . . .
C9 C 0.85108(15) 0.31443(15) 0.5038(2) 0.0680(16) Uani 1 1 d . . . . .
H9A H 0.861935 0.317555 0.471347 0.082 Uiso 1 1 calc R U . . .
C10 C 0.83355(17) 0.33221(17) 0.5159(2) 0.0846(19) Uani 1 1 d . . . . .
H10A H 0.832619 0.347488 0.491334 0.101 Uiso 1 1 calc R U . . .
C11 C 0.81687(18) 0.32784(19) 0.5648(2) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.805049 0.340132 0.572304 0.114 Uiso 1 1 calc R U . . .
C12 C 0.81817(17) 0.30524(18) 0.6014(2) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.807360 0.302297 0.633860 0.105 Uiso 1 1 calc R U . . .
C14 C 0.94182(16) 0.24938(14) 0.36904(19) 0.0555(14) Uani 1 1 d . . . . .
C15 C 0.97455(15) 0.25402(14) 0.35117(19) 0.0546(14) Uani 1 1 d . . . . .
C16 C 1.00118(15) 0.28123(14) 0.38227(19) 0.0556(14) Uani 1 1 d . . . . .
C17 C 0.98311(15) 0.29187(14) 0.4176(2) 0.0557(14) Uani 1 1 d . . . . .
C18 C 0.91063(15) 0.22487(14) 0.34515(19) 0.0614(15) Uani 1 1 d . . . . .
H18A H 0.889051 0.222419 0.355484 0.074 Uiso 1 1 calc R U . . .
C19 C 0.91218(16) 0.20404(14) 0.3055(2) 0.0649(16) Uani 1 1 d . . . . .
H19A H 0.891296 0.186822 0.290032 0.078 Uiso 1 1 calc R U . . .
C20 C 0.94426(17) 0.20839(15) 0.2886(2) 0.0687(16) Uani 1 1 d . . . . .
H20A H 0.944638 0.194392 0.261376 0.082 Uiso 1 1 calc R U . . .
C21 C 0.97537(16) 0.23288(15) 0.3111(2) 0.0661(16) Uani 1 1 d . . . . .
H21A H 0.996797 0.235374 0.299885 0.079 Uiso 1 1 calc R U . . .
C22 C 1.00233(15) 0.31876(14) 0.4535(2) 0.0633(15) Uani 1 1 d . . . . .
H22A H 0.990594 0.326087 0.476328 0.076 Uiso 1 1 calc R U . . .
C23 C 1.03860(16) 0.33449(15) 0.4554(2) 0.0720(17) Uani 1 1 d . . . . .
H23A H 1.051260 0.352400 0.479642 0.086 Uiso 1 1 calc R U . . .
C24 C 1.05670(17) 0.32392(18) 0.4215(2) 0.087(2) Uani 1 1 d . . . . .
H24A H 1.081242 0.334526 0.423285 0.104 Uiso 1 1 calc R U . . .
C25 C 1.03808(16) 0.29789(18) 0.3855(2) 0.0810(19) Uani 1 1 d . . . . .
H25A H 1.050252 0.291101 0.362717 0.097 Uiso 1 1 calc R U . . .
C26 C 0.95419(15) 0.29405(15) 0.5824(2) 0.0779(18) Uani 1 1 d . . . . .
H26A H 0.934316 0.294142 0.599406 0.093 Uiso 1 1 calc R U . A 1
H26B H 0.971808 0.318200 0.573492 0.093 Uiso 1 1 calc R U . A 1
C27 C 0.96991(18) 0.27734(18) 0.6174(2) 0.094(2) Uani 1 1 d . . . B 1
H27A H 0.951622 0.257526 0.636964 0.113 Uiso 1 1 calc R U . B 1
H27B H 0.986948 0.294507 0.641776 0.113 Uiso 1 1 calc R U . B 1
C28 C 0.9877(2) 0.2652(2) 0.5786(3) 0.110(2) Uani 1 1 d . . . B 1
H28A H 0.992429 0.247550 0.593732 0.132 Uiso 1 1 calc R U . B 1
H28B H 1.009686 0.284898 0.565695 0.132 Uiso 1 1 calc R U . B 1
C29 C 0.95982(17) 0.24923(16) 0.5351(2) 0.087(2) Uani 1 1 d . . . . .
H29A H 0.970854 0.250656 0.501539 0.104 Uiso 1 1 calc R U . B 1
H29B H 0.942758 0.224621 0.542515 0.104 Uiso 1 1 calc R U . B 1
C30 C 0.83649(15) 0.18487(14) 0.48357(19) 0.0660(16) Uani 1 1 d . . . . .
H30A H 0.822587 0.176200 0.451749 0.079 Uiso 1 1 calc R U . . .
H30B H 0.827440 0.197427 0.503927 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8342(2) 0.15434(15) 0.5148(2) 0.091(2) Uani 1 1 d . . . . .
H31A H 0.813815 0.132036 0.504401 0.110 Uiso 1 1 calc R U . . .
H31B H 0.832728 0.157822 0.552075 0.110 Uiso 1 1 calc R U . . .
C32 C 0.8689(2) 0.15530(18) 0.5011(3) 0.116(3) Uani 1 1 d . . . . .
H32A H 0.883822 0.160779 0.531897 0.139 Uiso 1 1 calc R U . . .
H32B H 0.864188 0.132600 0.487311 0.139 Uiso 1 1 calc R U . . .
C33 C 0.88669(17) 0.18376(16) 0.4606(2) 0.0847(19) Uani 1 1 d . . . . .
H33A H 0.912261 0.195650 0.464191 0.102 Uiso 1 1 calc R U . . .
H33B H 0.880271 0.173943 0.425571 0.102 Uiso 1 1 calc R U . . .
C34 C 0.94171(14) 0.35675(13) 0.50686(18) 0.0595(15) Uani 1 1 d . . . . .
H34A H 0.958779 0.356584 0.531069 0.071 Uiso 1 1 calc R U . . .
H34B H 0.920063 0.350562 0.525766 0.071 Uiso 1 1 calc R U . . .
C35 C 0.95628(15) 0.39228(13) 0.48134(19) 0.0640(16) Uani 1 1 d . . . . .
H35A H 0.972375 0.411089 0.504580 0.077 Uiso 1 1 calc R U . . .
H35B H 0.937422 0.396679 0.470879 0.077 Uiso 1 1 calc R U . . .
C36 C 0.97567(14) 0.38929(13) 0.4341(2) 0.0617(15) Uani 1 1 d . . . . .
H36A H 0.978946 0.406584 0.407523 0.074 Uiso 1 1 calc R U . . .
H36B H 0.998594 0.392451 0.443833 0.074 Uiso 1 1 calc R U . . .
C37 C 0.95121(13) 0.35226(13) 0.41535(17) 0.0561(14) Uani 1 1 d . . . . .
H37A H 0.933445 0.351636 0.391791 0.067 Uiso 1 1 calc R U . . .
H37B H 0.964296 0.342813 0.397312 0.067 Uiso 1 1 calc R U . . .
C38 C 0.82757(13) 0.24652(14) 0.40855(19) 0.0614(15) Uani 1 1 d . . . . .
H38A H 0.819133 0.252310 0.440108 0.074 Uiso 1 1 calc R U . . .
H38B H 0.820366 0.221553 0.409400 0.074 Uiso 1 1 calc R U . . .
C39 C 0.81280(14) 0.25502(14) 0.36002(19) 0.0663(16) Uani 1 1 d . . . . .
H39A H 0.808632 0.274597 0.366281 0.080 Uiso 1 1 calc R U . . .
H39B H 0.790981 0.234553 0.348271 0.080 Uiso 1 1 calc R U . . .
C40 C 0.84314(15) 0.26515(14) 0.3206(2) 0.0704(17) Uani 1 1 d . . . . .
H40A H 0.842846 0.244280 0.306653 0.085 Uiso 1 1 calc R U . . .
H40B H 0.841809 0.278989 0.291810 0.085 Uiso 1 1 calc R U . . .
C41 C 0.87502(14) 0.28651(14) 0.35318(17) 0.0597(15) Uani 1 1 d . . . . .
H41A H 0.895654 0.287034 0.337877 0.072 Uiso 1 1 calc R U . . .
H41B H 0.879662 0.310633 0.356694 0.072 Uiso 1 1 calc R U . . .
B1 B 0.72744(18) 0.13234(17) 0.4078(2) 0.0624(18) Uani 1 1 d . . . . .
C42 C 0.74008(14) 0.15392(16) 0.4635(2) 0.0672(16) Uani 1 1 d . U . . .
C43 C 0.74211(16) 0.13721(16) 0.5079(2) 0.091(2) Uani 1 1 d . U . . .
H43A H 0.734581 0.113145 0.506167 0.109 Uiso 1 1 calc R U . . .
C44 C 0.75521(19) 0.1551(2) 0.5564(2) 0.109(2) Uani 1 1 d . U . . .
H44A H 0.756321 0.142953 0.585609 0.130 Uiso 1 1 calc R U . . .
C45 C 0.76612(17) 0.1904(2) 0.5595(3) 0.098(2) Uani 1 1 d . U . . .
H45A H 0.774036 0.202207 0.591253 0.118 Uiso 1 1 calc R U . . .
C46 C 0.76549(15) 0.20849(17) 0.5161(2) 0.088(2) Uani 1 1 d . . . . .
H46A H 0.774039 0.232762 0.517646 0.105 Uiso 1 1 calc R U . . .
C47 C 0.75176(14) 0.18981(16) 0.4694(2) 0.0737(17) Uani 1 1 d . . . . .
H47A H 0.750355 0.202130 0.440620 0.088 Uiso 1 1 calc R U . . .
C48 C 0.69259(15) 0.09242(15) 0.4153(2) 0.0670(16) Uani 1 1 d . . . . .
C49 C 0.66552(17) 0.08627(16) 0.4499(2) 0.0807(19) Uani 1 1 d . . . . .
H49A H 0.668475 0.104333 0.472384 0.097 Uiso 1 1 calc R U . . .
C50 C 0.63382(18) 0.05363(19) 0.4519(2) 0.087(2) Uani 1 1 d . . . . .
H50A H 0.616249 0.050218 0.475691 0.104 Uiso 1 1 calc R U . . .
C51 C 0.62874(18) 0.02674(17) 0.4186(2) 0.081(2) Uani 1 1 d . . . . .
H51A H 0.607539 0.005255 0.419232 0.098 Uiso 1 1 calc R U . . .
C52 C 0.65522(18) 0.03181(15) 0.3845(2) 0.0773(19) Uani 1 1 d . . . . .
H52A H 0.652075 0.013652 0.362087 0.093 Uiso 1 1 calc R U . . .
C53 C 0.68656(15) 0.06392(14) 0.38351(19) 0.0637(16) Uani 1 1 d . . . . .
H53A H 0.704367 0.066622 0.360654 0.076 Uiso 1 1 calc R U . . .
C54 C 0.76142(15) 0.13014(15) 0.38668(19) 0.0632(16) Uani 1 1 d . . . . .
C55 C 0.76990(17) 0.10478(16) 0.4040(2) 0.0754(18) Uani 1 1 d . . . . .
H55A H 0.754320 0.087532 0.427150 0.090 Uiso 1 1 calc R U . . .
C56 C 0.7995(2) 0.10356(17) 0.3893(3) 0.089(2) Uani 1 1 d . . . . .
H56A H 0.803691 0.086119 0.402652 0.107 Uiso 1 1 calc R U . . .
C57 C 0.82309(18) 0.12834(19) 0.3545(3) 0.089(2) Uani 1 1 d . . . . .
H57A H 0.842930 0.127416 0.343374 0.106 Uiso 1 1 calc R U . . .
C58 C 0.81686(17) 0.15428(17) 0.3367(2) 0.0758(18) Uani 1 1 d . . . . .
H58A H 0.832692 0.171181 0.313360 0.091 Uiso 1 1 calc R U . . .
C59 C 0.78772(15) 0.15575(14) 0.35263(18) 0.0629(16) Uani 1 1 d . . . . .
H59A H 0.784874 0.174344 0.340722 0.076 Uiso 1 1 calc R U . . .
C60 C 0.71357(15) 0.15175(14) 0.3662(2) 0.0661(16) Uani 1 1 d . . . . .
C61 C 0.71982(14) 0.15414(13) 0.3118(2) 0.0618(15) Uani 1 1 d . . . . .
H61A H 0.733516 0.145194 0.297992 0.074 Uiso 1 1 calc R U . . .
C62 C 0.70637(16) 0.16920(16) 0.2785(2) 0.0771(18) Uani 1 1 d . . . . .
H62A H 0.711405 0.170612 0.242924 0.092 Uiso 1 1 calc R U . . .
C63 C 0.68549(18) 0.18226(16) 0.2972(3) 0.0827(19) Uani 1 1 d . . . . .
H63A H 0.676461 0.192428 0.274421 0.099 Uiso 1 1 calc R U . . .
C64 C 0.67831(16) 0.18022(17) 0.3484(3) 0.0861(19) Uani 1 1 d . . . . .
H64A H 0.664373 0.189206 0.361089 0.103 Uiso 1 1 calc R U . . .
C65 C 0.69148(16) 0.16474(15) 0.3830(2) 0.0766(18) Uani 1 1 d . . . . .
H65A H 0.685450 0.162977 0.418258 0.092 Uiso 1 1 calc R U . . .


_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 N2 2.318(4) . ?
Dy1 O4 2.318(3) . ?
Dy1 N1 2.332(4) . ?
Dy1 O2 2.330(4) . ?
Dy1 O1 2.344(3) . ?
Dy1 O3 2.343(3) . ?
N1 C4 1.380(6) . ?
N1 C1 1.433(6) . ?
N2 C14 1.391(6) . ?
N2 C17 1.409(6) . ?
O1 C26 1.481(6) . ?
O1 C29 1.489(6) . ?
O2 C30 1.451(6) . ?
O2 C33 1.465(6) . ?
O3 C34 1.470(5) . ?
O3 C37 1.474(5) . ?
O4 C41 1.478(5) . ?
O4 C38 1.474(5) . ?
C1 C5 1.376(7) . ?
C1 C2 1.417(7) . ?
C2 C8 1.395(7) . ?
C2 C3 1.433(7) . ?
C3 C12 1.363(8) . ?
C3 C4 1.424(7) . ?
C4 C9 1.384(7) . ?
C5 C6 1.388(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.383(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.372(8) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.409(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.381(7) . ?
C14 C15 1.412(7) . ?
C15 C21 1.388(7) . ?
C15 C16 1.417(7) . ?
C16 C25 1.397(7) . ?
C16 C17 1.418(7) . ?
C17 C22 1.391(7) . ?
C18 C19 1.383(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.364(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.396(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.516(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.509(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.531(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.511(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.534(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.499(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.497(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.516(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.499(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.525(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.541(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.482(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
B1 C54 1.623(8) . ?
B1 C42 1.641(8) . ?
B1 C48 1.651(8) . ?
B1 C60 1.650(8) . ?
C42 C43 1.374(7) . ?
C42 C47 1.390(7) . ?
C43 C44 1.422(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.366(8) . ?
C44 H44A 0.9300 . ?
C45 C46 1.367(8) . ?
C45 H45A 0.9300 . ?
C46 C47 1.398(7) . ?
C46 H46A 0.9300 . ?
C47 H47A 0.9300 . ?
C48 C49 1.387(7) . ?
C48 C53 1.395(7) . ?
C49 C50 1.403(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.372(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.372(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52A 0.9300 . ?
C53 H53A 0.9300 . ?
C54 C55 1.400(7) . ?
C54 C59 1.427(7) . ?
C55 C56 1.370(8) . ?
C55 H55A 0.9300 . ?
C56 C57 1.378(8) . ?
C56 H56A 0.9300 . ?
C57 C58 1.366(8) . ?
C57 H57A 0.9300 . ?
C58 C59 1.365(7) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C61 1.409(6) . ?
C60 C65 1.406(7) . ?
C61 C62 1.371(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.377(8) . ?
C62 H62A 0.9300 . ?
C63 C64 1.335(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.398(8) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?

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
N2 Dy1 O4 94.46(12) . . ?
N2 Dy1 N1 172.31(14) . . ?
O4 Dy1 N1 92.47(12) . . ?
N2 Dy1 O2 92.60(14) . . ?
O4 Dy1 O2 89.29(11) . . ?
N1 Dy1 O2 90.82(13) . . ?
N2 Dy1 O1 86.30(13) . . ?
O4 Dy1 O1 179.20(11) . . ?
N1 Dy1 O1 86.79(13) . . ?
O2 Dy1 O1 90.41(12) . . ?
N2 Dy1 O3 86.66(13) . . ?
O4 Dy1 O3 88.25(10) . . ?
N1 Dy1 O3 90.22(12) . . ?
O2 Dy1 O3 177.37(11) . . ?
O1 Dy1 O3 92.06(11) . . ?
C4 N1 C1 104.6(4) . . ?
C4 N1 Dy1 130.3(3) . . ?
C1 N1 Dy1 125.1(4) . . ?
C14 N2 C17 104.0(4) . . ?
C14 N2 Dy1 129.7(4) . . ?
C17 N2 Dy1 124.9(3) . . ?
C26 O1 C29 108.5(4) . . ?
C26 O1 Dy1 127.2(3) . . ?
C29 O1 Dy1 124.2(3) . . ?
C30 O2 C33 103.4(4) . . ?
C30 O2 Dy1 127.9(3) . . ?
C33 O2 Dy1 128.7(3) . . ?
C34 O3 C37 109.1(3) . . ?
C34 O3 Dy1 126.2(3) . . ?
C37 O3 Dy1 124.6(3) . . ?
C41 O4 C38 108.0(3) . . ?
C41 O4 Dy1 129.0(3) . . ?
C38 O4 Dy1 122.9(3) . . ?
C5 C1 C2 120.3(5) . . ?
C5 C1 N1 129.5(5) . . ?
C2 C1 N1 110.2(5) . . ?
C8 C2 C1 119.7(6) . . ?
C8 C2 C3 133.1(6) . . ?
C1 C2 C3 107.2(5) . . ?
C12 C3 C4 121.1(6) . . ?
C12 C3 C2 133.7(6) . . ?
C4 C3 C2 105.1(5) . . ?
C9 C4 N1 128.0(5) . . ?
C9 C4 C3 119.1(6) . . ?
N1 C4 C3 112.8(5) . . ?
C1 C5 C6 118.8(6) . . ?
C1 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C7 C6 C5 121.3(6) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C2 119.4(6) . . ?
C7 C8 H8A 120.3 . . ?
C2 C8 H8A 120.3 . . ?
C10 C9 C4 119.3(6) . . ?
C10 C9 H9A 120.3 . . ?
C4 C9 H9A 120.3 . . ?
C9 C10 C11 121.3(6) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C12 C11 C10 119.7(6) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C3 C12 C11 119.4(6) . . ?
C3 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C18 C14 N2 127.9(5) . . ?
C18 C14 C15 120.0(5) . . ?
N2 C14 C15 112.0(5) . . ?
C21 C15 C14 120.1(5) . . ?
C21 C15 C16 133.3(6) . . ?
C14 C15 C16 106.5(5) . . ?
C25 C16 C15 135.7(6) . . ?
C25 C16 C17 118.4(5) . . ?
C15 C16 C17 105.9(5) . . ?
C22 C17 N2 128.7(5) . . ?
C22 C17 C16 119.8(5) . . ?
N2 C17 C16 111.5(5) . . ?
C19 C18 C14 118.6(5) . . ?
C19 C18 H18A 120.7 . . ?
C14 C18 H18A 120.7 . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C15 119.0(5) . . ?
C20 C21 H21A 120.5 . . ?
C15 C21 H21A 120.5 . . ?
C23 C22 C17 120.1(5) . . ?
C23 C22 H22A 120.0 . . ?
C17 C22 H22A 120.0 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C16 121.5(6) . . ?
C24 C25 H25A 119.2 . . ?
C16 C25 H25A 119.2 . . ?
O1 C26 C27 104.2(5) . . ?
O1 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 C28 102.4(5) . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27B 111.3 . . ?
C28 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C27 C28 C29 101.9(5) . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
O1 C29 C28 104.4(5) . . ?
O1 C29 H29A 110.9 . . ?
C28 C29 H29A 110.9 . . ?
O1 C29 H29B 110.9 . . ?
C28 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
O2 C30 C31 107.2(5) . . ?
O2 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C30 C31 C32 103.0(5) . . ?
C30 C31 H31A 111.2 . . ?
C32 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
C32 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C33 C32 C31 105.9(5) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O2 C33 C32 104.4(5) . . ?
O2 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O2 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O3 C34 C35 104.9(4) . . ?
O3 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
O3 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C34 C35 C36 103.0(4) . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C37 C36 C35 102.7(4) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
O3 C37 C36 104.6(4) . . ?
O3 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
O3 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
O4 C38 C39 105.9(4) . . ?
O4 C38 H38A 110.6 . . ?
C39 C38 H38A 110.6 . . ?
O4 C38 H38B 110.6 . . ?
C39 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 C40 101.3(4) . . ?
C38 C39 H39A 111.5 . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
C40 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
C41 C40 C39 102.3(4) . . ?
C41 C40 H40A 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C41 C40 H40B 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
O4 C41 C40 104.8(4) . . ?
O4 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
O4 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C54 B1 C42 105.5(5) . . ?
C54 B1 C48 111.2(5) . . ?
C42 B1 C48 111.8(4) . . ?
C54 B1 C60 113.2(5) . . ?
C42 B1 C60 111.6(5) . . ?
C48 B1 C60 103.6(4) . . ?
C43 C42 C47 115.0(5) . . ?
C43 C42 B1 120.2(5) . . ?
C47 C42 B1 124.6(5) . . ?
C42 C43 C44 122.9(6) . . ?
C42 C43 H43A 118.6 . . ?
C44 C43 H43A 118.6 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C46 C45 C44 120.4(6) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 H46A 120.6 . . ?
C47 C46 H46A 120.6 . . ?
C42 C47 C46 123.8(6) . . ?
C42 C47 H47A 118.1 . . ?
C46 C47 H47A 118.1 . . ?
C49 C48 C53 115.8(5) . . ?
C49 C48 B1 121.5(5) . . ?
C53 C48 B1 122.3(5) . . ?
C48 C49 C50 122.0(6) . . ?
C48 C49 H49A 119.0 . . ?
C50 C49 H49A 119.0 . . ?
C51 C50 C49 120.0(6) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C52 C51 C50 119.4(6) . . ?
C52 C51 H51A 120.3 . . ?
C50 C51 H51A 120.3 . . ?
C51 C52 C53 120.0(6) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C48 C53 C52 122.7(6) . . ?
C48 C53 H53A 118.6 . . ?
C52 C53 H53A 118.6 . . ?
C55 C54 C59 112.6(6) . . ?
C55 C54 B1 123.4(5) . . ?
C59 C54 B1 123.8(6) . . ?
C56 C55 C54 124.7(6) . . ?
C56 C55 H55A 117.7 . . ?
C54 C55 H55A 117.7 . . ?
C55 C56 C57 119.6(6) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C58 C57 C56 119.0(7) . . ?
C58 C57 H57A 120.5 . . ?
C56 C57 H57A 120.5 . . ?
C59 C58 C57 120.9(6) . . ?
C59 C58 H58A 119.5 . . ?
C57 C58 H58A 119.5 . . ?
C58 C59 C54 123.2(6) . . ?
C58 C59 H59A 118.4 . . ?
C54 C59 H59A 118.4 . . ?
C61 C60 C65 114.7(6) . . ?
C61 C60 B1 124.5(6) . . ?
C65 C60 B1 120.6(5) . . ?
C62 C61 C60 122.2(6) . . ?
C62 C61 H61A 118.9 . . ?
C60 C61 H61A 118.9 . . ?
C61 C62 C63 120.7(6) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.8(7) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C64 C65 C60 122.0(6) . . ?
C64 C65 H65A 119.0 . . ?
C60 C65 H65A 119.0 . . ?

_refine_diff_density_max         2.358
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.068



