# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_Dy2TPCB
_database_code_depnum_ccdc_archive 'CCDC 2063683'
loop_
_audit_author_name
_audit_author_address
'Yang Liu'
;Sun Yat sen university
China
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_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         'C82 H84 Dy2 N12 O6, 2(C24 H20 B)'
_chemical_formula_sum            'C130 H124 B2 Dy2 N12 O6'
_chemical_formula_weight         2297.02
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.2765(11)
_cell_length_b                   10.1813(3)
_cell_length_c                   32.2152(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.1020(10)
_cell_angle_gamma                90
_cell_volume                     10898.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.517
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1167 before and 0.0433 after correction. The Ratio of minimum to maximum transmission is 0.9272. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       'φ and ω scans'
_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                10503
_reflns_number_total             12535
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         12535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0163P)²+24.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
2.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.64352(2) 0.63739(2) 0.61046(2) 0.01122(3) Uani 1 1 d . . . . .
O1 O 0.68287(5) 0.78995(15) 0.63809(5) 0.0178(4) Uani 1 1 d . . . . .
O2 O 0.59064(5) 0.51238(16) 0.60501(5) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.65165(5) 0.54756(17) 0.67966(5) 0.0171(4) Uani 1 1 d . . . . .
H3 H 0.6381(9) 0.493(3) 0.6871(9) 0.033(9) Uiso 1 1 d . . . . .
N1 N 0.71218(6) 0.63088(18) 0.57220(5) 0.0137(4) Uani 1 1 d . . . . .
N2 N 0.61607(6) 0.82871(18) 0.56681(6) 0.0170(4) Uani 1 1 d . . . . .
N3 N 0.63002(6) 0.59124(18) 0.53077(6) 0.0136(4) Uani 1 1 d . . . . .
N4 N 0.68175(6) 0.41857(19) 0.61035(6) 0.0156(4) Uani 1 1 d . . . . .
N5 N 0.59579(6) 0.76172(19) 0.65765(6) 0.0179(4) Uani 1 1 d . . . . .
N6 N 0.60753(7) 1.3476(2) 0.70855(7) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.66456(8) 0.3076(2) 0.62334(8) 0.0201(5) Uani 1 1 d . . . . .
H1 H 0.636079 0.304857 0.624223 0.024 Uiso 1 1 calc R . . . .
C2 C 0.68623(8) 0.1975(2) 0.63545(9) 0.0284(6) Uani 1 1 d . . . . .
H2 H 0.673020 0.120816 0.644581 0.034 Uiso 1 1 calc R . . . .
C3 C 0.72778(9) 0.2012(2) 0.63399(9) 0.0317(7) Uani 1 1 d . . . . .
H3A H 0.743551 0.126625 0.641877 0.038 Uiso 1 1 calc R . . . .
C3AA C 0.68847(8) 0.5426(3) 0.70437(8) 0.0283(6) Uani 1 1 d . . . . .
H3AA H 0.706883 0.609982 0.694842 0.043 Uiso 1 1 calc GR . . . .
H3AB H 0.700761 0.455760 0.701728 0.043 Uiso 1 1 calc GR . . . .
H3AC H 0.683079 0.558731 0.733543 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.74577(8) 0.3137(2) 0.62104(8) 0.0240(6) Uani 1 1 d . . . . .
H4 H 0.774222 0.318736 0.620244 0.029 Uiso 1 1 calc R . . . .
C5 C 0.72196(7) 0.4202(2) 0.60909(7) 0.0149(5) Uani 1 1 d . . . . .
C6 C 0.74099(7) 0.5465(2) 0.59619(7) 0.0159(5) Uani 1 1 d . . . . .
H6A H 0.751403 0.594319 0.621269 0.019 Uiso 1 1 calc R . . . .
H6B H 0.764059 0.526477 0.579081 0.019 Uiso 1 1 calc R . . . .
C7 C 0.72935(7) 0.7655(2) 0.56797(7) 0.0178(5) Uani 1 1 d . . . . .
H7A H 0.708078 0.824488 0.556038 0.021 Uiso 1 1 calc R . . . .
H7B H 0.751108 0.762099 0.548220 0.021 Uiso 1 1 calc R . . . .
C8 C 0.74596(7) 0.8227(2) 0.60843(7) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.72064(7) 0.8312(2) 0.64216(7) 0.0144(5) Uani 1 1 d . . . . .
C10 C 0.73704(8) 0.8821(2) 0.67975(7) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.720490 0.889917 0.702744 0.024 Uiso 1 1 calc R . . . .
C11 C 0.77683(8) 0.9211(2) 0.68405(8) 0.0234(6) Uani 1 1 d . . . . .
H11 H 0.787304 0.954363 0.709978 0.028 Uiso 1 1 calc R . . . .
C12 C 0.80156(8) 0.9122(2) 0.65102(8) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.828850 0.939617 0.653989 0.029 Uiso 1 1 calc R . . . .
C13 C 0.78589(7) 0.8627(2) 0.61361(8) 0.0209(5) Uani 1 1 d . . . . .
H13 H 0.802803 0.855756 0.590875 0.025 Uiso 1 1 calc R . . . .
C14 C 0.70454(7) 0.5717(2) 0.53056(7) 0.0166(5) Uani 1 1 d . . . . .
H14A H 0.702290 0.475218 0.533488 0.020 Uiso 1 1 calc R . . . .
H14B H 0.727684 0.590172 0.513407 0.020 Uiso 1 1 calc R . . . .
C15 C 0.66658(7) 0.6238(2) 0.50859(7) 0.0169(5) Uani 1 1 d . . . . .
H15A H 0.668698 0.720451 0.506011 0.020 Uiso 1 1 calc R . . . .
H15B H 0.663989 0.586556 0.480192 0.020 Uiso 1 1 calc R . . . .
C16 C 0.61962(7) 0.4484(2) 0.52511(7) 0.0156(5) Uani 1 1 d . . . . .
H16A H 0.621697 0.424538 0.495512 0.019 Uiso 1 1 calc R . . . .
H16B H 0.639401 0.394709 0.541715 0.019 Uiso 1 1 calc R . . . .
C17 C 0.57809(7) 0.4163(2) 0.53798(7) 0.0157(5) Uani 1 1 d . . . . .
C18 C 0.55078(7) 0.3582(2) 0.50951(7) 0.0190(5) Uani 1 1 d . . . . .
H18 H 0.559195 0.336040 0.482690 0.023 Uiso 1 1 calc R . . . .
C19 C 0.51160(8) 0.3319(2) 0.51924(8) 0.0224(6) Uani 1 1 d . . . . .
H19 H 0.493580 0.289481 0.499659 0.027 Uiso 1 1 calc R . . . .
C20 C 0.49898(7) 0.3680(2) 0.55789(8) 0.0227(5) Uani 1 1 d . . . . .
H20 H 0.472016 0.351602 0.564681 0.027 Uiso 1 1 calc R . . . .
C21 C 0.52535(7) 0.4279(2) 0.58668(8) 0.0199(5) Uani 1 1 d . . . . .
H21 H 0.516166 0.452909 0.612960 0.024 Uiso 1 1 calc R . . . .
C22 C 0.56532(7) 0.4523(2) 0.57769(7) 0.0157(5) Uani 1 1 d . . . . .
C23 C 0.59661(7) 0.6716(2) 0.51277(7) 0.0175(5) Uani 1 1 d . . . . .
H23A H 0.570735 0.630387 0.519217 0.021 Uiso 1 1 calc R . . . .
H23B H 0.598029 0.673671 0.482159 0.021 Uiso 1 1 calc R . . . .
C24 C 0.59767(7) 0.8095(2) 0.52907(7) 0.0155(5) Uani 1 1 d . . . . .
C25 C 0.57808(7) 0.9097(2) 0.50695(8) 0.0201(5) Uani 1 1 d . . . . .
H25 H 0.565494 0.893410 0.480275 0.024 Uiso 1 1 calc R . . . .
C26 C 0.57717(8) 1.0332(2) 0.52430(8) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.563569 1.103012 0.509900 0.029 Uiso 1 1 calc R . . . .
C27 C 0.59621(8) 1.0544(2) 0.56279(8) 0.0255(6) Uani 1 1 d . . . . .
H27 H 0.596155 1.139075 0.575193 0.031 Uiso 1 1 calc R . . . .
C28 C 0.61533(8) 0.9506(2) 0.58294(8) 0.0221(6) Uani 1 1 d . . . . .
H28 H 0.628572 0.965651 0.609377 0.027 Uiso 1 1 calc R . . . .
C29 C 0.53060(8) 0.8251(2) 0.67945(8) 0.0236(6) Uani 1 1 d . . . . .
H29 H 0.502485 0.831127 0.672870 0.028 Uiso 1 1 calc R . . . .
C30 C 0.55611(8) 0.7700(2) 0.65109(8) 0.0217(5) Uani 1 1 d . . . . .
H30 H 0.544411 0.736499 0.625693 0.026 Uiso 1 1 calc R . . . .
C31 C 0.61124(8) 0.8096(2) 0.69414(7) 0.0214(5) Uani 1 1 d . . . . .
H31 H 0.639598 0.806893 0.699389 0.026 Uiso 1 1 calc R . . . .
C32 C 0.58817(8) 0.8622(2) 0.72417(7) 0.0220(5) Uani 1 1 d . . . . .
H32 H 0.600659 0.892527 0.749608 0.026 Uiso 1 1 calc R . . . .
C33 C 0.54686(7) 0.8711(2) 0.71746(7) 0.0189(5) Uani 1 1 d . . . . .
C34 C 0.52327(7) 0.9244(2) 0.75275(7) 0.0186(5) Uani 1 1 d . . . . .
H34 H 0.532168 0.880825 0.779513 0.022 Uiso 1 1 calc R . . . .
C35 C 0.52195(7) 1.0788(2) 0.75861(7) 0.0182(5) Uani 1 1 d . . . . .
H35 H 0.522157 1.097915 0.789074 0.022 Uiso 1 1 calc R . . . .
C36 C 0.55199(8) 1.1689(2) 0.73958(8) 0.0206(5) Uani 1 1 d . . . . .
C37 C 0.59152(8) 1.1726(2) 0.75452(8) 0.0250(6) Uani 1 1 d . . . . .
H37 H 0.600726 1.113956 0.775916 0.030 Uiso 1 1 calc R . . . .
C38 C 0.61760(8) 1.2611(3) 0.73848(8) 0.0264(6) Uani 1 1 d . . . . .
H38 H 0.644691 1.260826 0.749409 0.032 Uiso 1 1 calc R . . . .
C39 C 0.56943(9) 1.3443(3) 0.69375(9) 0.0348(7) Uani 1 1 d . . . . .
H39 H 0.561178 1.403957 0.672273 0.042 Uiso 1 1 calc R . . . .
C40 C 0.54107(9) 1.2573(3) 0.70831(9) 0.0336(7) Uani 1 1 d . . . . .
H40 H 0.514194 1.258700 0.696762 0.040 Uiso 1 1 calc R . . . .
C41 C 0.85652(7) 0.2899(2) 0.58120(7) 0.0170(5) Uani 1 1 d . . . . .
C42 C 0.85796(8) 0.3834(3) 0.54956(8) 0.0247(6) Uani 1 1 d . . . . .
H42 H 0.877605 0.450999 0.552138 0.030 Uiso 1 1 calc R . . . .
C43 C 0.83171(8) 0.3812(3) 0.51435(8) 0.0308(6) Uani 1 1 d . . . . .
H43 H 0.833675 0.446763 0.493576 0.037 Uiso 1 1 calc R . . . .
C44 C 0.80292(8) 0.2844(3) 0.50956(8) 0.0289(6) Uani 1 1 d . . . . .
H44 H 0.785261 0.281684 0.485393 0.035 Uiso 1 1 calc R . . . .
C45 C 0.80016(8) 0.1916(3) 0.54038(8) 0.0241(6) Uani 1 1 d . . . . .
H45 H 0.780204 0.124966 0.537623 0.029 Uiso 1 1 calc R . . . .
C46 C 0.82621(7) 0.1945(2) 0.57533(8) 0.0196(5) Uani 1 1 d . . . . .
H46 H 0.823503 0.129546 0.596162 0.024 Uiso 1 1 calc R . . . .
C47 C 0.90132(7) 0.1528(2) 0.63971(7) 0.0188(5) Uani 1 1 d . . . . .
C48 C 0.90079(8) 0.0403(2) 0.61483(8) 0.0225(6) Uani 1 1 d . . . . .
H48 H 0.889976 0.046791 0.587003 0.027 Uiso 1 1 calc R . . . .
C49 C 0.91537(8) -0.0807(3) 0.62890(9) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.913762 -0.154925 0.611027 0.036 Uiso 1 1 calc R . . . .
C50 C 0.93213(9) -0.0928(3) 0.66872(9) 0.0375(8) Uani 1 1 d . . . . .
H50 H 0.941906 -0.175347 0.678621 0.045 Uiso 1 1 calc R . . . .
C51 C 0.93454(10) 0.0160(3) 0.69396(9) 0.0381(8) Uani 1 1 d . . . . .
H51 H 0.946653 0.009290 0.721267 0.046 Uiso 1 1 calc R . . . .
C52 C 0.91935(8) 0.1356(3) 0.67971(8) 0.0275(6) Uani 1 1 d . . . . .
H52 H 0.921237 0.209160 0.697852 0.033 Uiso 1 1 calc R . . . .
C53 C 0.92479(7) 0.3875(2) 0.61686(7) 0.0160(5) Uani 1 1 d . . . . .
C54 C 0.95339(8) 0.3374(2) 0.59047(7) 0.0211(5) Uani 1 1 d . . . . .
H54 H 0.949864 0.250557 0.580155 0.025 Uiso 1 1 calc R . . . .
C55 C 0.98643(8) 0.4084(3) 0.57876(8) 0.0249(6) Uani 1 1 d . . . . .
H55 H 1.004632 0.370457 0.560443 0.030 Uiso 1 1 calc R . . . .
C56 C 0.99296(8) 0.5346(2) 0.59375(8) 0.0237(6) Uani 1 1 d . . . . .
H56 H 1.015257 0.584719 0.585499 0.028 Uiso 1 1 calc R . . . .
C57 C 0.96639(8) 0.5860(2) 0.62091(8) 0.0223(5) Uani 1 1 d . . . . .
H57 H 0.970762 0.671593 0.632013 0.027 Uiso 1 1 calc R . . . .
C58 C 0.93321(7) 0.5134(2) 0.63218(7) 0.0190(5) Uani 1 1 d . . . . .
H58 H 0.915556 0.551184 0.651083 0.023 Uiso 1 1 calc R . . . .
C59 C 0.85453(7) 0.3618(2) 0.65815(7) 0.0168(5) Uani 1 1 d . . . . .
C60 C 0.84103(7) 0.4926(2) 0.65432(7) 0.0186(5) Uani 1 1 d . . . . .
H60 H 0.850610 0.545069 0.632565 0.022 Uiso 1 1 calc R . . . .
C61 C 0.81423(8) 0.5484(2) 0.68107(8) 0.0219(5) Uani 1 1 d . . . . .
H61 H 0.806846 0.638165 0.678093 0.026 Uiso 1 1 calc R . . . .
C62 C 0.79845(8) 0.4732(3) 0.71186(8) 0.0240(6) Uani 1 1 d . . . . .
H62 H 0.780266 0.510581 0.730288 0.029 Uiso 1 1 calc R . . . .
C63 C 0.80950(8) 0.3425(3) 0.71552(8) 0.0243(6) Uani 1 1 d . . . . .
H63 H 0.798175 0.288821 0.736005 0.029 Uiso 1 1 calc R . . . .
C64 C 0.83707(8) 0.2895(2) 0.68935(7) 0.0203(5) Uani 1 1 d . . . . .
H64 H 0.844427 0.199881 0.692815 0.024 Uiso 1 1 calc R . . . .
B1 B 0.88490(8) 0.2980(3) 0.62465(8) 0.0163(6) Uani 1 1 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 2.1890(16) . ?
Dy1 O2 2.1713(16) . ?
Dy1 O3 2.4110(17) . ?
Dy1 N1 2.6550(18) . ?
Dy1 N2 2.5431(19) . ?
Dy1 N3 2.6247(18) . ?
Dy1 N4 2.5655(19) . ?
Dy1 N5 2.5879(19) . ?
O1 C9 1.325(3) . ?
O2 C22 1.334(3) . ?
O3 H3 0.76(3) . ?
O3 C3AA 1.425(3) . ?
N1 C6 1.475(3) . ?
N1 C7 1.494(3) . ?
N1 C14 1.480(3) . ?
N2 C24 1.345(3) . ?
N2 C28 1.346(3) . ?
N3 C15 1.482(3) . ?
N3 C16 1.504(3) . ?
N3 C23 1.474(3) . ?
N4 C1 1.344(3) . ?
N4 C5 1.341(3) . ?
N5 C30 1.329(3) . ?
N5 C31 1.349(3) . ?
N6 C38 1.335(3) . ?
N6 C39 1.331(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.368(4) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 C6 1.502(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(3) . ?
C8 C9 1.413(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.400(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.500(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.418(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.498(3) . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C29 C33 1.393(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.376(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C33 C34 1.516(3) . ?
C34 C34 1.549(5) 2_656 ?
C34 H34 1.0000 . ?
C34 C35 1.585(3) . ?
C35 C35 1.534(5) 2_656 ?
C35 H35 1.0000 . ?
C35 C36 1.511(3) . ?
C36 C37 1.377(4) . ?
C36 C40 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(3) . ?
C41 C46 1.406(3) . ?
C41 B1 1.648(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(3) . ?
C47 C52 1.403(3) . ?
C47 B1 1.640(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.406(3) . ?
C53 C58 1.396(3) . ?
C53 B1 1.641(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.408(3) . ?
C59 C64 1.397(3) . ?
C59 B1 1.651(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(3) . ?
C64 H64 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
O1 Dy1 O3 81.87(6) . . ?
O1 Dy1 N1 72.29(6) . . ?
O1 Dy1 N2 82.55(6) . . ?
O1 Dy1 N3 126.27(6) . . ?
O1 Dy1 N4 109.34(6) . . ?
O1 Dy1 N5 77.69(6) . . ?
O2 Dy1 O1 155.93(6) . . ?
O2 Dy1 O3 84.39(6) . . ?
O2 Dy1 N1 131.44(6) . . ?
O2 Dy1 N2 97.98(6) . . ?
O2 Dy1 N3 73.79(6) . . ?
O2 Dy1 N4 83.72(6) . . ?
O2 Dy1 N5 79.26(6) . . ?
O3 Dy1 N1 111.31(6) . . ?
O3 Dy1 N2 145.16(6) . . ?
O3 Dy1 N3 147.26(6) . . ?
O3 Dy1 N4 68.96(6) . . ?
O3 Dy1 N5 71.60(6) . . ?
N2 Dy1 N1 93.14(6) . . ?
N2 Dy1 N3 63.82(6) . . ?
N2 Dy1 N4 145.86(6) . . ?
N2 Dy1 N5 74.73(6) . . ?
N3 Dy1 N1 69.36(6) . . ?
N4 Dy1 N1 62.52(6) . . ?
N4 Dy1 N3 84.37(6) . . ?
N4 Dy1 N5 138.22(6) . . ?
N5 Dy1 N1 148.86(6) . . ?
N5 Dy1 N3 125.73(6) . . ?
C9 O1 Dy1 143.95(14) . . ?
C22 O2 Dy1 143.38(14) . . ?
Dy1 O3 H3 122(2) . . ?
C3AA O3 Dy1 125.44(15) . . ?
C3AA O3 H3 108(2) . . ?
C6 N1 Dy1 108.82(13) . . ?
C6 N1 C7 109.97(18) . . ?
C6 N1 C14 108.22(17) . . ?
C7 N1 Dy1 111.24(13) . . ?
C14 N1 Dy1 108.72(13) . . ?
C14 N1 C7 109.80(17) . . ?
C24 N2 Dy1 121.36(14) . . ?
C24 N2 C28 117.8(2) . . ?
C28 N2 Dy1 120.40(16) . . ?
C15 N3 Dy1 109.27(13) . . ?
C15 N3 C16 110.35(18) . . ?
C16 N3 Dy1 108.53(13) . . ?
C23 N3 Dy1 111.78(13) . . ?
C23 N3 C15 107.91(18) . . ?
C23 N3 C16 108.99(18) . . ?
C1 N4 Dy1 120.70(15) . . ?
C5 N4 Dy1 119.01(14) . . ?
C5 N4 C1 117.5(2) . . ?
C30 N5 Dy1 125.02(16) . . ?
C30 N5 C31 116.4(2) . . ?
C31 N5 Dy1 118.15(16) . . ?
C39 N6 C38 116.0(2) . . ?
N4 C1 H1 118.4 . . ?
N4 C1 C2 123.2(2) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
O3 C3AA H3AA 109.5 . . ?
O3 C3AA H3AB 109.5 . . ?
O3 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
N4 C5 C4 122.6(2) . . ?
N4 C5 C6 117.1(2) . . ?
C4 C5 C6 120.2(2) . . ?
N1 C6 C5 111.84(19) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
N1 C7 C8 113.59(18) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C9 C8 C7 118.9(2) . . ?
C13 C8 C7 121.4(2) . . ?
C13 C8 C9 119.7(2) . . ?
O1 C9 C8 120.4(2) . . ?
O1 C9 C10 121.7(2) . . ?
C10 C9 C8 117.8(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
N1 C14 C15 112.33(18) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N3 C15 C14 112.52(18) . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 H16A 109.0 . . ?
N3 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 N3 112.73(18) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 C22 119.2(2) . . ?
C22 C17 C16 121.3(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
O2 C22 C17 120.3(2) . . ?
O2 C22 C21 121.2(2) . . ?
C21 C22 C17 118.4(2) . . ?
N3 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
N3 C23 C24 112.28(19) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N2 C24 C23 117.0(2) . . ?
N2 C24 C25 122.4(2) . . ?
C25 C24 C23 120.5(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 H27 120.6 . . ?
N2 C28 C27 122.9(2) . . ?
N2 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C30 C29 H29 120.4 . . ?
C33 C29 H29 120.4 . . ?
C33 C29 C30 119.3(2) . . ?
N5 C30 C29 123.7(2) . . ?
N5 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N5 C31 H31 118.2 . . ?
N5 C31 C32 123.6(2) . . ?
C32 C31 H31 118.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C29 C33 C34 126.0(2) . . ?
C32 C33 C29 116.8(2) . . ?
C32 C33 C34 117.2(2) . . ?
C33 C34 C34 118.0(2) . 2_656 ?
C33 C34 H34 110.3 . . ?
C33 C34 C35 117.57(19) . . ?
C34 C34 H34 110.3 2_656 . ?
C34 C34 C35 88.84(12) 2_656 . ?
C35 C34 H34 110.3 . . ?
C34 C35 H35 108.1 . . ?
C35 C35 C34 89.36(13) 2_656 . ?
C35 C35 H35 108.1 2_656 . ?
C36 C35 C34 122.1(2) . . ?
C36 C35 C35 119.4(2) . 2_656 ?
C36 C35 H35 108.1 . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 C40 116.4(2) . . ?
C40 C36 C35 122.4(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
N6 C38 C37 124.5(3) . . ?
N6 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
N6 C39 H39 118.5 . . ?
N6 C39 C40 123.0(3) . . ?
C40 C39 H39 118.5 . . ?
C36 C40 C39 120.1(3) . . ?
C36 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C46 115.2(2) . . ?
C42 C41 B1 123.0(2) . . ?
C46 C41 B1 121.5(2) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.6(2) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.9(3) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 118.7 . . ?
C45 C46 C41 122.5(2) . . ?
C45 C46 H46 118.7 . . ?
C48 C47 C52 114.6(2) . . ?
C48 C47 B1 125.1(2) . . ?
C52 C47 B1 120.2(2) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 123.1(2) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.1(3) . . ?
C51 C50 H50 120.4 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 H52 118.5 . . ?
C51 C52 C47 122.9(3) . . ?
C51 C52 H52 118.5 . . ?
C54 C53 B1 118.1(2) . . ?
C58 C53 C54 114.7(2) . . ?
C58 C53 B1 127.2(2) . . ?
C53 C54 H54 118.3 . . ?
C55 C54 C53 123.3(2) . . ?
C55 C54 H54 118.3 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(2) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.6(2) . . ?
C57 C56 H56 120.7 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.5(2) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 118.6 . . ?
C57 C58 C53 122.8(2) . . ?
C57 C58 H58 118.6 . . ?
C60 C59 B1 121.2(2) . . ?
C64 C59 C60 114.7(2) . . ?
C64 C59 B1 123.8(2) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(2) . . ?
C61 C60 H60 118.6 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(2) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.0(2) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C59 C64 H64 118.4 . . ?
C63 C64 C59 123.1(2) . . ?
C63 C64 H64 118.4 . . ?
C41 B1 C59 103.41(19) . . ?
C47 B1 C41 111.89(19) . . ?
C47 B1 C53 106.66(19) . . ?
C47 B1 C59 111.55(19) . . ?
C53 B1 C41 109.21(19) . . ?
C53 B1 C59 114.21(19) . . ?

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 C9 C8 38.5(4) . . . . ?
Dy1 O1 C9 C10 -140.3(2) . . . . ?
Dy1 O2 C22 C17 26.3(4) . . . . ?
Dy1 O2 C22 C21 -151.1(2) . . . . ?
Dy1 N1 C6 C5 45.7(2) . . . . ?
Dy1 N1 C7 C8 71.4(2) . . . . ?
Dy1 N1 C14 C15 43.8(2) . . . . ?
Dy1 N2 C24 C23 -4.1(3) . . . . ?
Dy1 N2 C24 C25 171.76(17) . . . . ?
Dy1 N2 C28 C27 -171.41(19) . . . . ?
Dy1 N3 C15 C14 45.0(2) . . . . ?
Dy1 N3 C16 C17 73.9(2) . . . . ?
Dy1 N3 C23 C24 40.8(2) . . . . ?
Dy1 N4 C1 C2 -160.6(2) . . . . ?
Dy1 N4 C5 C4 160.46(18) . . . . ?
Dy1 N4 C5 C6 -16.3(3) . . . . ?
Dy1 N5 C30 C29 172.55(18) . . . . ?
Dy1 N5 C31 C32 -171.30(19) . . . . ?
O1 C9 C10 C11 178.0(2) . . . . ?
N1 C7 C8 C9 -55.5(3) . . . . ?
N1 C7 C8 C13 122.2(2) . . . . ?
N1 C14 C15 N3 -63.1(2) . . . . ?
N2 C24 C25 C26 -0.4(4) . . . . ?
N3 C16 C17 C18 123.3(2) . . . . ?
N3 C16 C17 C22 -52.4(3) . . . . ?
N3 C23 C24 N2 -25.6(3) . . . . ?
N3 C23 C24 C25 158.5(2) . . . . ?
N4 C1 C2 C3 -0.3(4) . . . . ?
N4 C5 C6 N1 -21.7(3) . . . . ?
N5 C31 C32 C33 -1.6(4) . . . . ?
N6 C39 C40 C36 0.0(5) . . . . ?
C1 N4 C5 C4 -0.8(3) . . . . ?
C1 N4 C5 C6 -177.6(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N4 1.2(4) . . . . ?
C3 C4 C5 C6 177.8(2) . . . . ?
C4 C5 C6 N1 161.5(2) . . . . ?
C5 N4 C1 C2 0.4(4) . . . . ?
C6 N1 C7 C8 -49.2(2) . . . . ?
C6 N1 C14 C15 161.87(19) . . . . ?
C7 N1 C6 C5 167.78(18) . . . . ?
C7 N1 C14 C15 -78.1(2) . . . . ?
C7 C8 C9 O1 -0.3(3) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C7 C8 C13 C12 -178.4(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C13 C8 C9 O1 -178.0(2) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
C14 N1 C6 C5 -72.3(2) . . . . ?
C14 N1 C7 C8 -168.16(19) . . . . ?
C15 N3 C16 C17 -166.40(19) . . . . ?
C15 N3 C23 C24 -79.4(2) . . . . ?
C16 N3 C15 C14 -74.2(2) . . . . ?
C16 N3 C23 C24 160.73(19) . . . . ?
C16 C17 C18 C19 -177.2(2) . . . . ?
C16 C17 C22 O2 -2.0(3) . . . . ?
C16 C17 C22 C21 175.5(2) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
C18 C17 C22 O2 -177.7(2) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 O2 178.6(2) . . . . ?
C20 C21 C22 C17 1.2(3) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
C23 N3 C15 C14 166.76(18) . . . . ?
C23 N3 C16 C17 -48.1(2) . . . . ?
C23 C24 C25 C26 175.2(2) . . . . ?
C24 N2 C28 C27 0.9(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 N2 -0.4(4) . . . . ?
C28 N2 C24 C23 -176.3(2) . . . . ?
C28 N2 C24 C25 -0.5(3) . . . . ?
C29 C33 C34 C34 2.1(3) . . . 2_656 ?
C29 C33 C34 C35 -102.5(3) . . . . ?
C30 N5 C31 C32 1.4(4) . . . . ?
C30 C29 C33 C32 1.8(3) . . . . ?
C30 C29 C33 C34 -175.3(2) . . . . ?
C31 N5 C30 C29 0.4(4) . . . . ?
C31 C32 C33 C29 -0.1(4) . . . . ?
C31 C32 C33 C34 177.3(2) . . . . ?
C32 C33 C34 C34 -175.03(18) . . . 2_656 ?
C32 C33 C34 C35 80.4(3) . . . . ?
C33 C29 C30 N5 -2.0(4) . . . . ?
C33 C34 C35 C35 106.8(2) . . . 2_656 ?
C33 C34 C35 C36 -18.2(3) . . . . ?
C34 C34 C35 C35 -14.5(2) 2_656 . . 2_656 ?
C34 C34 C35 C36 -139.4(2) 2_656 . . . ?
C34 C35 C36 C37 -71.0(3) . . . . ?
C34 C35 C36 C40 113.2(3) . . . . ?
C35 C35 C36 C37 179.3(2) 2_656 . . . ?
C35 C35 C36 C40 3.4(3) 2_656 . . . ?
C35 C36 C37 C38 -175.9(2) . . . . ?
C35 C36 C40 C39 175.7(3) . . . . ?
C36 C37 C38 N6 0.2(4) . . . . ?
C37 C36 C40 C39 -0.3(4) . . . . ?
C38 N6 C39 C40 0.5(4) . . . . ?
C39 N6 C38 C37 -0.6(4) . . . . ?
C40 C36 C37 C38 0.2(4) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C41 C46 C45 1.2(3) . . . . ?
C42 C41 B1 C47 -140.7(2) . . . . ?
C42 C41 B1 C53 -22.9(3) . . . . ?
C42 C41 B1 C59 99.1(3) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C41 -0.4(4) . . . . ?
C46 C41 C42 C43 -1.0(4) . . . . ?
C46 C41 B1 C47 45.7(3) . . . . ?
C46 C41 B1 C53 163.5(2) . . . . ?
C46 C41 B1 C59 -74.5(3) . . . . ?
C47 C48 C49 C50 -1.6(4) . . . . ?
C48 C47 C52 C51 -1.6(4) . . . . ?
C48 C47 B1 C41 15.5(3) . . . . ?
C48 C47 B1 C53 -103.9(3) . . . . ?
C48 C47 B1 C59 130.8(2) . . . . ?
C48 C49 C50 C51 -0.6(4) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C50 C51 C52 C47 -0.4(5) . . . . ?
C52 C47 C48 C49 2.6(4) . . . . ?
C52 C47 B1 C41 -167.8(2) . . . . ?
C52 C47 B1 C53 72.9(3) . . . . ?
C52 C47 B1 C59 -52.5(3) . . . . ?
C53 C54 C55 C56 1.1(4) . . . . ?
C54 C53 C58 C57 2.5(4) . . . . ?
C54 C53 B1 C41 -68.1(3) . . . . ?
C54 C53 B1 C47 53.0(3) . . . . ?
C54 C53 B1 C59 176.7(2) . . . . ?
C54 C55 C56 C57 1.2(4) . . . . ?
C55 C56 C57 C58 -1.5(4) . . . . ?
C56 C57 C58 C53 -0.4(4) . . . . ?
C58 C53 C54 C55 -2.9(4) . . . . ?
C58 C53 B1 C41 108.7(3) . . . . ?
C58 C53 B1 C47 -130.2(2) . . . . ?
C58 C53 B1 C59 -6.5(3) . . . . ?
C59 C60 C61 C62 -2.8(4) . . . . ?
C60 C59 C64 C63 -1.9(4) . . . . ?
C60 C59 B1 C41 -67.9(3) . . . . ?
C60 C59 B1 C47 171.7(2) . . . . ?
C60 C59 B1 C53 50.7(3) . . . . ?
C60 C61 C62 C63 -0.3(4) . . . . ?
C61 C62 C63 C64 2.1(4) . . . . ?
C62 C63 C64 C59 -0.9(4) . . . . ?
C64 C59 C60 C61 3.7(3) . . . . ?
C64 C59 B1 C41 105.4(2) . . . . ?
C64 C59 B1 C47 -15.0(3) . . . . ?
C64 C59 B1 C53 -136.1(2) . . . . ?
B1 C41 C42 C43 -175.0(2) . . . . ?
B1 C41 C46 C45 175.3(2) . . . . ?
B1 C47 C48 C49 179.5(2) . . . . ?
B1 C47 C52 C51 -178.7(3) . . . . ?
B1 C53 C54 C55 174.3(2) . . . . ?
B1 C53 C58 C57 -174.4(2) . . . . ?
B1 C59 C60 C61 177.6(2) . . . . ?
B1 C59 C64 C63 -175.6(2) . . . . ?

_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_Dy2TPB
_database_code_depnum_ccdc_archive 'CCDC 2064065'
loop_
_audit_author_name
_audit_author_address
'Yang Liu'
;Sun Yat sen university
China
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_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         'C84 H82 Dy2 N12 O6, 1.5(C H4 O), 2(C24 H20 B)'
_chemical_formula_sum            'C134 H130 B2 Dy2 N12 O8'
_chemical_formula_weight         2383.11
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.4469(8)
_cell_length_b                   18.6601(11)
_cell_length_c                   20.4290(12)
_cell_angle_alpha                73.848(2)
_cell_angle_beta                 76.884(2)
_cell_angle_gamma                74.783(2)
_cell_volume                     5730.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1350 before and 0.0619 after correction. The Ratio of minimum to maximum transmission is 0.9535. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.081
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       'φ and ω scans'
_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                16187
_reflns_number_total             22507
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         22507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+3.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: C134(0.5) H13D(0.5) H13E(0.5) H13F(0.5) O8(0.5) H8(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C21(H21A,H21B),
 C22(H22A,H22B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C76(H76A,H76B), C77(H77A,H77B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27),
  C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60),
 C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C79(H79), C80(H80), C81(H81), C82(H82), C86(H86), C87(H87), C88(H88),
 C89(H89), C90(H90), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98),
  C99(H99), C100(H100), C101(H101), C102(H102), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C110(H110), C111(H111), C112(H112),
 C113(H113), C114(H114), C116(H116), C117(H117), C118(H118), C119(H119),
 C120(H120), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C128(H128), C129(H129), C130(H130), C131(H131), C132(H132)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C84(H84A,H84B,H84C), C133(H13A,H13B,H13C), C134(H13D,
 H13E,H13F)
3.d Idealised tetrahedral OH refined as rotating group:
 O7(H7), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.21779(2) 0.20298(2) 0.51870(2) 0.01099(4) Uani 1 1 d . . . . .
Dy2 Dy 0.78915(2) 0.80286(2) 0.00442(2) 0.01283(5) Uani 1 1 d . . . . .
O1 O 0.18947(14) 0.29020(12) 0.57921(11) 0.0156(5) Uani 1 1 d . . . . .
O2 O 0.29175(14) 0.13174(12) 0.44692(12) 0.0174(5) Uani 1 1 d . . . . .
O3 O 0.35859(15) 0.17546(14) 0.55051(13) 0.0183(6) Uani 1 1 d . . . . .
O4 O 0.72738(14) 0.88193(12) 0.07322(12) 0.0182(5) Uani 1 1 d . . . . .
O5 O 0.80202(15) 0.70595(13) -0.03940(12) 0.0210(6) Uani 1 1 d . . . . .
O6 O 0.64501(17) 0.83367(16) -0.01755(15) 0.0251(7) Uani 1 1 d . . . . .
N1 N 0.14757(18) 0.26511(16) 0.40981(14) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.04992(16) 0.24795(14) 0.54000(14) 0.0130(6) Uani 1 1 d . . . . .
N3 N 0.14610(16) 0.08527(14) 0.54473(13) 0.0107(6) Uani 1 1 d . . . . .
N4 N 0.21736(17) 0.11473(15) 0.63894(14) 0.0151(6) Uani 1 1 d . . . . .
N5 N 0.30085(17) 0.30136(15) 0.43992(14) 0.0160(6) Uani 1 1 d . . . . .
N6 N 0.56429(19) 0.72664(16) 0.41454(15) 0.0221(7) Uani 1 1 d . . . . .
N7 N 0.4529(2) 0.31177(17) 0.13934(16) 0.0272(8) Uani 1 1 d . . . . .
N8 N 0.70530(17) 0.71734(15) 0.10002(14) 0.0176(7) Uani 1 1 d . . . . .
N9 N 0.78754(18) 0.87133(16) -0.12160(14) 0.0181(7) Uani 1 1 d . . . . .
N10 N 0.86509(17) 0.91961(14) -0.04244(14) 0.0138(6) Uani 1 1 d . . . . .
N11 N 0.95177(17) 0.75226(14) -0.03126(14) 0.0138(6) Uani 1 1 d . . . . .
N12 N 0.87478(18) 0.74378(16) 0.10333(14) 0.0187(7) Uani 1 1 d . . . . .
C1 C 0.1278(2) 0.35055(18) 0.59004(17) 0.0145(7) Uani 1 1 d . . . . .
C2 C 0.1462(2) 0.42178(19) 0.58445(17) 0.0191(8) Uani 1 1 d . . . . .
H2 H 0.203969 0.426803 0.574269 0.023 Uiso 1 1 calc R . . . .
C3 C 0.0817(2) 0.48453(19) 0.59348(18) 0.0239(9) Uani 1 1 d . . . . .
H3A H 0.095665 0.532060 0.589302 0.029 Uiso 1 1 calc R . . . .
C4 C -0.0027(2) 0.4787(2) 0.60850(18) 0.0236(9) Uani 1 1 d . . . . .
H4 H -0.046942 0.521842 0.614978 0.028 Uiso 1 1 calc R . . . .
C5 C -0.0222(2) 0.40902(19) 0.61405(17) 0.0190(8) Uani 1 1 d . . . . .
H5 H -0.080388 0.404993 0.623995 0.023 Uiso 1 1 calc R . . . .
C6 C 0.0413(2) 0.34517(18) 0.60538(16) 0.0140(7) Uani 1 1 d . . . . .
C7 C 0.0195(2) 0.27095(18) 0.60784(17) 0.0160(8) Uani 1 1 d . . . . .
H7A H 0.045908 0.230347 0.644381 0.019 Uiso 1 1 calc R . . . .
H7B H -0.043251 0.276055 0.620077 0.019 Uiso 1 1 calc R . . . .
C8 C 0.0111(2) 0.18387(17) 0.54102(18) 0.0161(8) Uani 1 1 d . . . . .
H8A H 0.012543 0.181575 0.492918 0.019 Uiso 1 1 calc R . . . .
H8B H -0.049479 0.193756 0.563457 0.019 Uiso 1 1 calc R . . . .
C9 C 0.0572(2) 0.10797(18) 0.57913(17) 0.0160(8) Uani 1 1 d . . . . .
H9A H 0.057704 0.110993 0.626651 0.019 Uiso 1 1 calc R . . . .
H9B H 0.025660 0.068244 0.582577 0.019 Uiso 1 1 calc R . . . .
C10 C 0.1902(2) 0.01926(18) 0.59259(17) 0.0153(8) Uani 1 1 d . . . . .
H10A H 0.244042 -0.005144 0.566776 0.018 Uiso 1 1 calc R . . . .
H10B H 0.153660 -0.018785 0.611537 0.018 Uiso 1 1 calc R . . . .
C11 C 0.2098(2) 0.04196(18) 0.65057(17) 0.0140(7) Uani 1 1 d . . . . .
C12 C 0.2240(2) -0.0111(2) 0.71196(18) 0.0208(8) Uani 1 1 d . . . . .
H12 H 0.217385 -0.061868 0.718959 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2477(2) 0.0109(2) 0.76242(19) 0.0267(9) Uani 1 1 d . . . . .
H13 H 0.257811 -0.024531 0.804748 0.032 Uiso 1 1 calc R . . . .
C14 C 0.2567(2) 0.0853(2) 0.75101(19) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.273859 0.101774 0.784825 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2402(2) 0.1346(2) 0.68944(18) 0.0227(9) Uani 1 1 d . . . . .
H15 H 0.245186 0.185954 0.682069 0.027 Uiso 1 1 calc R . . . .
C16 C 0.1921(2) 0.2590(2) 0.34682(18) 0.0257(9) Uani 1 1 d . . . . .
H16 H 0.250844 0.234590 0.342974 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1557(3) 0.2866(2) 0.2878(2) 0.0357(11) Uani 1 1 d . . . . .
H17 H 0.189507 0.282837 0.244004 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0703(3) 0.3197(2) 0.2929(2) 0.0398(11) Uani 1 1 d . . . . .
H18 H 0.043732 0.338113 0.252881 0.048 Uiso 1 1 calc R . . . .
C19 C 0.0235(3) 0.3256(2) 0.35731(19) 0.0285(9) Uani 1 1 d . . . . .
H19 H -0.036085 0.347302 0.362340 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0644(2) 0.29969(18) 0.41444(18) 0.0172(8) Uani 1 1 d . . . . .
C21 C 0.0198(2) 0.31244(18) 0.48399(17) 0.0165(8) Uani 1 1 d . . . . .
H21A H 0.030134 0.360020 0.489888 0.020 Uiso 1 1 calc R . . . .
H21B H -0.042555 0.318796 0.486966 0.020 Uiso 1 1 calc R . . . .
C22 C 0.1465(2) 0.06340(19) 0.47991(17) 0.0154(8) Uani 1 1 d . . . . .
H22A H 0.122728 0.109602 0.446419 0.018 Uiso 1 1 calc R . . . .
H22B H 0.108166 0.027226 0.490288 0.018 Uiso 1 1 calc R . . . .
C23 C 0.2331(2) 0.02739(18) 0.44666(16) 0.0123(7) Uani 1 1 d . . . . .
C24 C 0.2473(2) -0.04405(18) 0.43234(17) 0.0169(8) Uani 1 1 d . . . . .
H24 H 0.202210 -0.070959 0.446309 0.020 Uiso 1 1 calc R . . . .
C25 C 0.3249(2) -0.07705(19) 0.39842(17) 0.0194(8) Uani 1 1 d . . . . .
H25 H 0.333903 -0.126557 0.390464 0.023 Uiso 1 1 calc R . . . .
C26 C 0.3891(2) -0.0363(2) 0.37635(18) 0.0207(8) Uani 1 1 d . . . . .
H26 H 0.441761 -0.056858 0.350750 0.025 Uiso 1 1 calc R . . . .
C27 C 0.3778(2) 0.0341(2) 0.39102(18) 0.0204(8) Uani 1 1 d . . . . .
H27 H 0.422788 0.061164 0.375331 0.024 Uiso 1 1 calc R . . . .
C28 C 0.3009(2) 0.06604(18) 0.42876(16) 0.0139(7) Uani 1 1 d . . . . .
C29 C 0.4120(2) 0.1003(2) 0.5626(2) 0.0255(9) Uani 1 1 d . . . . .
H29A H 0.395234 0.068601 0.539091 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.405607 0.077364 0.612329 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.471810 0.103598 0.544547 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.4318(2) 0.33144(18) 0.37238(16) 0.0161(7) Uani 1 1 d . . . . .
H30 H 0.489223 0.313684 0.352644 0.019 Uiso 1 1 calc R . . . .
C31 C 0.3819(2) 0.27974(19) 0.40993(17) 0.0170(8) Uani 1 1 d . . . . .
H31 H 0.406032 0.226747 0.414716 0.020 Uiso 1 1 calc R . . . .
C32 C 0.2687(2) 0.37626(18) 0.43217(17) 0.0168(8) Uani 1 1 d . . . . .
H32 H 0.211397 0.392491 0.453133 0.020 Uiso 1 1 calc R . . . .
C33 C 0.3146(2) 0.43150(19) 0.39515(17) 0.0177(8) Uani 1 1 d . . . . .
H33 H 0.289043 0.484091 0.391577 0.021 Uiso 1 1 calc R . . . .
C34 C 0.3979(2) 0.40953(18) 0.36342(17) 0.0153(7) Uani 1 1 d . . . . .
C35 C 0.4483(2) 0.46669(18) 0.31995(17) 0.0152(8) Uani 1 1 d . . . . .
C36 C 0.4883(2) 0.46177(18) 0.25263(17) 0.0155(8) Uani 1 1 d . . . . .
C37 C 0.4756(2) 0.40724(18) 0.21574(17) 0.0156(8) Uani 1 1 d . . . . .
C38 C 0.3956(2) 0.39369(19) 0.21827(18) 0.0203(8) Uani 1 1 d . . . . .
H38 H 0.346909 0.416586 0.246420 0.024 Uiso 1 1 calc R . . . .
C39 C 0.3874(2) 0.3470(2) 0.17976(19) 0.0258(9) Uani 1 1 d . . . . .
H39 H 0.332024 0.339083 0.181914 0.031 Uiso 1 1 calc R . . . .
C40 C 0.5298(2) 0.3239(2) 0.13804(19) 0.0268(9) Uani 1 1 d . . . . .
H40 H 0.577459 0.299310 0.110244 0.032 Uiso 1 1 calc R . . . .
C41 C 0.5440(2) 0.37023(19) 0.17479(18) 0.0208(8) Uani 1 1 d . . . . .
H41 H 0.600185 0.376692 0.172054 0.025 Uiso 1 1 calc R . . . .
C42 C 0.5395(2) 0.51351(18) 0.21572(18) 0.0171(8) Uani 1 1 d . . . . .
H42 H 0.566377 0.510770 0.169866 0.021 Uiso 1 1 calc R . . . .
C43 C 0.5124(2) 0.57475(17) 0.31059(17) 0.0142(7) Uani 1 1 d . . . . .
C44 C 0.4604(2) 0.52306(18) 0.34718(17) 0.0161(8) Uani 1 1 d . . . . .
H44 H 0.432190 0.526577 0.392578 0.019 Uiso 1 1 calc R . . . .
C45 C 0.5289(2) 0.62832(18) 0.34629(17) 0.0155(7) Uani 1 1 d . . . . .
C46 C 0.4648(2) 0.66827(19) 0.38829(18) 0.0191(8) Uani 1 1 d . . . . .
H46 H 0.407425 0.662883 0.394736 0.023 Uiso 1 1 calc R . . . .
C47 C 0.4850(2) 0.7162(2) 0.42088(19) 0.0240(9) Uani 1 1 d . . . . .
H47 H 0.440113 0.743069 0.449146 0.029 Uiso 1 1 calc R . . . .
C48 C 0.6258(2) 0.68740(19) 0.37467(18) 0.0216(8) Uani 1 1 d . . . . .
H48 H 0.682690 0.693073 0.370015 0.026 Uiso 1 1 calc R . . . .
C49 C 0.6117(2) 0.63912(19) 0.33980(18) 0.0175(8) Uani 1 1 d . . . . .
H49 H 0.657971 0.613457 0.311630 0.021 Uiso 1 1 calc R . . . .
C50 C 0.5529(2) 0.56915(18) 0.24331(17) 0.0150(7) Uani 1 1 d . . . . .
C51 C 0.6072(2) 0.62121(18) 0.19643(17) 0.0152(7) Uani 1 1 d . . . . .
C52 C 0.5793(2) 0.70012(18) 0.18339(17) 0.0174(8) Uani 1 1 d . . . . .
H52 H 0.526092 0.722468 0.207025 0.021 Uiso 1 1 calc R . . . .
C53 C 0.6303(2) 0.74593(19) 0.13541(17) 0.0173(8) Uani 1 1 d . . . . .
H53 H 0.611039 0.799810 0.127347 0.021 Uiso 1 1 calc R . . . .
C54 C 0.7322(2) 0.64120(19) 0.11351(18) 0.0209(8) Uani 1 1 d . . . . .
H54 H 0.785633 0.620178 0.089140 0.025 Uiso 1 1 calc R . . . .
C55 C 0.6858(2) 0.59181(19) 0.16133(18) 0.0211(8) Uani 1 1 d . . . . .
H55 H 0.707659 0.538220 0.169927 0.025 Uiso 1 1 calc R . . . .
C56 C 0.7151(2) 0.95493(19) 0.07349(17) 0.0151(8) Uani 1 1 d . . . . .
C57 C 0.6360(2) 0.9941(2) 0.10270(18) 0.0199(8) Uani 1 1 d . . . . .
H57 H 0.591382 0.967329 0.123630 0.024 Uiso 1 1 calc R . . . .
C58 C 0.6219(2) 1.0707(2) 0.10161(19) 0.0242(9) Uani 1 1 d . . . . .
H58 H 0.567766 1.096054 0.121483 0.029 Uiso 1 1 calc R . . . .
C59 C 0.6868(2) 1.1109(2) 0.07135(19) 0.0248(9) Uani 1 1 d . . . . .
H59 H 0.677286 1.163760 0.070021 0.030 Uiso 1 1 calc R . . . .
C60 C 0.7648(2) 1.07278(19) 0.04353(18) 0.0212(8) Uani 1 1 d . . . . .
H60 H 0.808970 1.100189 0.022746 0.025 Uiso 1 1 calc R . . . .
C61 C 0.7814(2) 0.99509(19) 0.04478(17) 0.0155(7) Uani 1 1 d . . . . .
C62 C 0.8672(2) 0.95396(19) 0.01512(17) 0.0168(8) Uani 1 1 d . . . . .
H62A H 0.905979 0.990232 -0.002272 0.020 Uiso 1 1 calc R . . . .
H62B H 0.891356 0.912876 0.052492 0.020 Uiso 1 1 calc R . . . .
C63 C 0.9527(2) 0.89157(18) -0.07637(17) 0.0159(8) Uani 1 1 d . . . . .
H63A H 0.987566 0.929416 -0.081737 0.019 Uiso 1 1 calc R . . . .
H63B H 0.950546 0.887339 -0.123161 0.019 Uiso 1 1 calc R . . . .
C64 C 0.9958(2) 0.81484(18) -0.03666(18) 0.0169(8) Uani 1 1 d . . . . .
H64A H 1.055671 0.801609 -0.059899 0.020 Uiso 1 1 calc R . . . .
H64B H 0.997133 0.818747 0.010424 0.020 Uiso 1 1 calc R . . . .
C65 C 0.9856(2) 0.68560(18) 0.02189(17) 0.0165(8) Uani 1 1 d . . . . .
H65A H 1.048763 0.676074 0.013374 0.020 Uiso 1 1 calc R . . . .
H65B H 0.968894 0.639770 0.018226 0.020 Uiso 1 1 calc R . . . .
C66 C 0.9523(2) 0.69838(18) 0.09337(17) 0.0158(8) Uani 1 1 d . . . . .
C67 C 0.9987(2) 0.6618(2) 0.14664(19) 0.0244(9) Uani 1 1 d . . . . .
H67 H 1.054681 0.631916 0.137644 0.029 Uiso 1 1 calc R . . . .
C68 C 0.9626(3) 0.6693(2) 0.2126(2) 0.0337(10) Uani 1 1 d . . . . .
H68 H 0.992814 0.643592 0.249919 0.040 Uiso 1 1 calc R . . . .
C69 C 0.8826(3) 0.7144(2) 0.2241(2) 0.0334(10) Uani 1 1 d . . . . .
H69 H 0.856040 0.719605 0.269400 0.040 Uiso 1 1 calc R . . . .
C70 C 0.8415(2) 0.7521(2) 0.16791(19) 0.0271(9) Uani 1 1 d . . . . .
H70 H 0.787257 0.785225 0.175434 0.033 Uiso 1 1 calc R . . . .
C71 C 0.7605(2) 0.8412(2) -0.16300(19) 0.0260(9) Uani 1 1 d . . . . .
H71 H 0.755425 0.789397 -0.147563 0.031 Uiso 1 1 calc R . . . .
C72 C 0.7397(3) 0.8812(2) -0.2266(2) 0.0328(10) Uani 1 1 d . . . . .
H72 H 0.720092 0.857953 -0.254221 0.039 Uiso 1 1 calc R . . . .
C73 C 0.7483(2) 0.9567(2) -0.24932(19) 0.0279(9) Uani 1 1 d . . . . .
H73 H 0.734859 0.985971 -0.293122 0.034 Uiso 1 1 calc R . . . .
C74 C 0.7763(2) 0.9884(2) -0.20791(18) 0.0231(9) Uani 1 1 d . . . . .
H74 H 0.782825 1.039833 -0.222865 0.028 Uiso 1 1 calc R . . . .
C75 C 0.7950(2) 0.94478(19) -0.14404(17) 0.0154(8) Uani 1 1 d . . . . .
C76 C 0.8194(2) 0.97875(18) -0.09511(17) 0.0164(8) Uani 1 1 d . . . . .
H76A H 0.856636 1.014724 -0.121538 0.020 Uiso 1 1 calc R . . . .
H76B H 0.767322 1.008067 -0.071487 0.020 Uiso 1 1 calc R . . . .
C77 C 0.9717(2) 0.72941(18) -0.09910(17) 0.0177(8) Uani 1 1 d . . . . .
H77A H 1.034266 0.720591 -0.114871 0.021 Uiso 1 1 calc R . . . .
H77B H 0.944700 0.772220 -0.133833 0.021 Uiso 1 1 calc R . . . .
C78 C 0.9416(2) 0.65851(19) -0.09617(17) 0.0191(8) Uani 1 1 d . . . . .
C79 C 0.9980(2) 0.5986(2) -0.12102(18) 0.0238(9) Uani 1 1 d . . . . .
H79 H 1.055884 0.602187 -0.138208 0.029 Uiso 1 1 calc R . . . .
C80 C 0.9725(3) 0.5336(2) -0.1215(2) 0.0300(10) Uani 1 1 d . . . . .
H80 H 1.011709 0.493819 -0.139911 0.036 Uiso 1 1 calc R . . . .
C81 C 0.8886(3) 0.5280(2) -0.0946(2) 0.0298(10) Uani 1 1 d . . . . .
H81 H 0.870131 0.483821 -0.094542 0.036 Uiso 1 1 calc R . . . .
C82 C 0.8317(2) 0.5856(2) -0.06795(19) 0.0242(9) Uani 1 1 d . . . . .
H82 H 0.774521 0.580508 -0.049439 0.029 Uiso 1 1 calc R . . . .
C83 C 0.8570(2) 0.65194(19) -0.06773(17) 0.0197(8) Uani 1 1 d . . . . .
C84 C 0.5946(2) 0.9080(2) -0.0401(2) 0.0316(10) Uani 1 1 d . . . . .
H84A H 0.604607 0.922839 -0.090693 0.047 Uiso 1 1 calc GR . . . .
H84B H 0.610719 0.944745 -0.021845 0.047 Uiso 1 1 calc GR . . . .
H84C H 0.534025 0.907490 -0.023155 0.047 Uiso 1 1 calc GR . . . .
O7 O 0.5582(2) 0.7408(3) -0.03144(19) 0.0863(15) Uani 1 1 d . . . . .
H7 H 0.556127 0.724903 -0.065533 0.129 Uiso 1 1 calc GR . . . .
C133 C 0.4949(3) 0.7224(3) 0.0202(2) 0.0608(15) Uani 1 1 d . . . . .
H13A H 0.440710 0.738121 0.002499 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.490899 0.748482 0.056674 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.506795 0.667006 0.039103 0.091 Uiso 1 1 calc GR . . . .
C134 C 0.5807(7) 0.5227(6) 0.0062(6) 0.069(3) Uani 0.5 1 d . . P . .
H13D H 0.610030 0.469212 0.009126 0.103 Uiso 0.5 1 calc GR . P . .
H13E H 0.580749 0.549578 -0.042384 0.103 Uiso 0.5 1 calc GR . P . .
H13F H 0.521679 0.525212 0.030388 0.103 Uiso 0.5 1 calc GR . P . .
O8 O 0.6240(6) 0.5579(4) 0.0376(5) 0.086(3) Uani 0.5 1 d . . P . .
H8 H 0.615359 0.605063 0.019974 0.128 Uiso 0.5 1 calc GR . P . .
C85 C 0.2307(2) 0.73177(19) 0.32850(18) 0.0156(8) Uani 1 1 d . . . . .
C86 C 0.2366(2) 0.65576(19) 0.36662(18) 0.0182(8) Uani 1 1 d . . . . .
H86 H 0.243512 0.617273 0.342416 0.022 Uiso 1 1 calc R . . . .
C87 C 0.2329(2) 0.6339(2) 0.43795(18) 0.0202(8) Uani 1 1 d . . . . .
H87 H 0.236143 0.581733 0.461030 0.024 Uiso 1 1 calc R . . . .
C88 C 0.2247(2) 0.6872(2) 0.47553(18) 0.0215(8) Uani 1 1 d . . . . .
H88 H 0.222293 0.672563 0.524227 0.026 Uiso 1 1 calc R . . . .
C89 C 0.2200(2) 0.7627(2) 0.43992(18) 0.0192(8) Uani 1 1 d . . . . .
H89 H 0.215208 0.800290 0.464628 0.023 Uiso 1 1 calc R . . . .
C90 C 0.2222(2) 0.7846(2) 0.36888(18) 0.0182(8) Uani 1 1 d . . . . .
H90 H 0.217809 0.837154 0.346546 0.022 Uiso 1 1 calc R . . . .
C91 C 0.3099(2) 0.80781(18) 0.20668(18) 0.0160(8) Uani 1 1 d . . . . .
C92 C 0.3190(2) 0.84109(19) 0.13547(18) 0.0203(8) Uani 1 1 d . . . . .
H92 H 0.282264 0.833355 0.109487 0.024 Uiso 1 1 calc R . . . .
C93 C 0.3791(2) 0.8847(2) 0.10134(19) 0.0238(9) Uani 1 1 d . . . . .
H93 H 0.383052 0.905899 0.053018 0.029 Uiso 1 1 calc R . . . .
C94 C 0.4334(2) 0.8973(2) 0.13760(19) 0.0233(9) Uani 1 1 d . . . . .
H94 H 0.474492 0.927461 0.114555 0.028 Uiso 1 1 calc R . . . .
C95 C 0.4273(2) 0.8658(2) 0.20741(19) 0.0223(8) Uani 1 1 d . . . . .
H95 H 0.463814 0.874608 0.232942 0.027 Uiso 1 1 calc R . . . .
C96 C 0.3672(2) 0.82076(18) 0.24096(18) 0.0171(8) Uani 1 1 d . . . . .
H96 H 0.365414 0.798106 0.288923 0.021 Uiso 1 1 calc R . . . .
C97 C 0.1442(2) 0.81248(18) 0.22053(18) 0.0174(8) Uani 1 1 d . . . . .
C98 C 0.1206(2) 0.8125(2) 0.15803(19) 0.0241(9) Uani 1 1 d . . . . .
H98 H 0.156430 0.778590 0.131026 0.029 Uiso 1 1 calc R . . . .
C99 C 0.0478(2) 0.8594(2) 0.1346(2) 0.0285(9) Uani 1 1 d . . . . .
H99 H 0.035302 0.857386 0.092053 0.034 Uiso 1 1 calc R . . . .
C100 C -0.0069(2) 0.9092(2) 0.1720(2) 0.0241(9) Uani 1 1 d . . . . .
H100 H -0.057555 0.940699 0.156315 0.029 Uiso 1 1 calc R . . . .
C101 C 0.0141(2) 0.9119(2) 0.23296(19) 0.0257(9) Uani 1 1 d . . . . .
H101 H -0.021959 0.946627 0.259047 0.031 Uiso 1 1 calc R . . . .
C102 C 0.0876(2) 0.86432(19) 0.25662(18) 0.0194(8) Uani 1 1 d . . . . .
H102 H 0.099801 0.867234 0.298987 0.023 Uiso 1 1 calc R . . . .
C103 C 0.2552(2) 0.68122(18) 0.21234(18) 0.0180(8) Uani 1 1 d . . . . .
C104 C 0.1928(2) 0.6380(2) 0.22576(19) 0.0238(9) Uani 1 1 d . . . . .
H104 H 0.140748 0.652188 0.255337 0.029 Uiso 1 1 calc R . . . .
C105 C 0.2031(3) 0.5753(2) 0.1979(2) 0.0300(10) Uani 1 1 d . . . . .
H105 H 0.159848 0.546610 0.209950 0.036 Uiso 1 1 calc R . . . .
C106 C 0.2765(3) 0.5553(2) 0.1528(2) 0.0364(11) Uani 1 1 d . . . . .
H106 H 0.282861 0.514578 0.131447 0.044 Uiso 1 1 calc R . . . .
C107 C 0.3413(3) 0.5956(2) 0.1389(2) 0.0355(10) Uani 1 1 d . . . . .
H107 H 0.392772 0.581495 0.108759 0.043 Uiso 1 1 calc R . . . .
C108 C 0.3304(2) 0.6564(2) 0.16923(19) 0.0251(9) Uani 1 1 d . . . . .
H108 H 0.375938 0.682106 0.160220 0.030 Uiso 1 1 calc R . . . .
B1 B 0.2352(2) 0.7575(2) 0.2439(2) 0.0161(9) Uani 1 1 d . . . . .
C109 C 0.7543(3) 0.3283(2) 0.3122(2) 0.0312(10) Uani 1 1 d . . . . .
C110 C 0.6785(3) 0.3555(2) 0.3531(2) 0.0444(13) Uani 1 1 d . . . . .
H110 H 0.632554 0.330172 0.362663 0.053 Uiso 1 1 calc R . . . .
C111 C 0.6675(4) 0.4187(3) 0.3806(3) 0.0706(19) Uani 1 1 d . . . . .
H111 H 0.615582 0.434666 0.409576 0.085 Uiso 1 1 calc R . . . .
C112 C 0.7327(5) 0.4578(3) 0.3654(4) 0.088(3) Uani 1 1 d . . . . .
H112 H 0.725807 0.500905 0.383910 0.106 Uiso 1 1 calc R . . . .
C113 C 0.8066(4) 0.4344(3) 0.3239(3) 0.073(2) Uani 1 1 d . . . . .
H113 H 0.850704 0.462220 0.312538 0.087 Uiso 1 1 calc R . . . .
C114 C 0.8185(3) 0.3707(2) 0.2981(3) 0.0466(13) Uani 1 1 d . . . . .
H114 H 0.871352 0.354931 0.270113 0.056 Uiso 1 1 calc R . . . .
C115 C 0.6948(2) 0.20600(19) 0.31437(18) 0.0185(8) Uani 1 1 d . . . . .
C116 C 0.6859(2) 0.1723(2) 0.38569(19) 0.0252(9) Uani 1 1 d . . . . .
H116 H 0.724522 0.178054 0.411141 0.030 Uiso 1 1 calc R . . . .
C117 C 0.6240(2) 0.1315(2) 0.4206(2) 0.0274(9) Uani 1 1 d . . . . .
H117 H 0.620620 0.110082 0.468875 0.033 Uiso 1 1 calc R . . . .
C118 C 0.5668(2) 0.1217(2) 0.3849(2) 0.0256(9) Uani 1 1 d . . . . .
H118 H 0.524526 0.092872 0.408277 0.031 Uiso 1 1 calc R . . . .
C119 C 0.5721(2) 0.1544(2) 0.31522(19) 0.0247(9) Uani 1 1 d . . . . .
H119 H 0.532972 0.148485 0.290322 0.030 Uiso 1 1 calc R . . . .
C120 C 0.6350(2) 0.19637(19) 0.28074(19) 0.0219(8) Uani 1 1 d . . . . .
H120 H 0.636885 0.219030 0.232780 0.026 Uiso 1 1 calc R . . . .
C121 C 0.8623(2) 0.19735(19) 0.2962(2) 0.0217(9) Uani 1 1 d . . . . .
C122 C 0.9189(2) 0.1527(2) 0.2535(2) 0.0261(9) Uani 1 1 d . . . . .
H122 H 0.906578 0.157331 0.209039 0.031 Uiso 1 1 calc R . . . .
C123 C 0.9928(2) 0.1014(2) 0.2732(2) 0.0303(10) Uani 1 1 d . . . . .
H123 H 1.029943 0.072842 0.242107 0.036 Uiso 1 1 calc R . . . .
C124 C 1.0120(2) 0.0922(2) 0.3376(2) 0.0275(10) Uani 1 1 d . . . . .
H124 H 1.062173 0.057402 0.351261 0.033 Uiso 1 1 calc R . . . .
C125 C 0.9573(2) 0.1343(2) 0.3820(2) 0.0286(9) Uani 1 1 d . . . . .
H125 H 0.968896 0.127604 0.426999 0.034 Uiso 1 1 calc R . . . .
C126 C 0.8853(2) 0.1862(2) 0.3610(2) 0.0268(9) Uani 1 1 d . . . . .
H126 H 0.849842 0.215708 0.391980 0.032 Uiso 1 1 calc R . . . .
C127 C 0.7726(2) 0.2866(2) 0.1929(2) 0.0232(9) Uani 1 1 d . . . . .
C128 C 0.7696(2) 0.3643(2) 0.1589(2) 0.0273(9) Uani 1 1 d . . . . .
H128 H 0.767394 0.399133 0.185767 0.033 Uiso 1 1 calc R . . . .
C129 C 0.7696(2) 0.3922(2) 0.0884(2) 0.0358(11) Uani 1 1 d . . . . .
H129 H 0.767968 0.444819 0.068204 0.043 Uiso 1 1 calc R . . . .
C130 C 0.7720(2) 0.3438(2) 0.0478(2) 0.0349(11) Uani 1 1 d . . . . .
H130 H 0.770994 0.362752 -0.000351 0.042 Uiso 1 1 calc R . . . .
C131 C 0.7758(2) 0.2666(2) 0.0781(2) 0.0311(10) Uani 1 1 d . . . . .
H131 H 0.778501 0.232443 0.050490 0.037 Uiso 1 1 calc R . . . .
C132 C 0.7758(2) 0.2393(2) 0.1489(2) 0.0264(9) Uani 1 1 d . . . . .
H132 H 0.778048 0.186463 0.168359 0.032 Uiso 1 1 calc R . . . .
B2 B 0.7712(3) 0.2549(2) 0.2769(2) 0.0210(10) Uani 1 1 d . . . . .
H6 H 0.630(2) 0.805(2) -0.023(2) 0.014(12) Uiso 1 1 d . . . . .
H3 H 0.381(3) 0.206(3) 0.553(3) 0.068(18) Uiso 1 1 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 2.203(2) . ?
Dy1 O2 2.196(2) . ?
Dy1 O3 2.433(2) . ?
Dy1 N1 2.580(3) . ?
Dy1 N2 2.638(3) . ?
Dy1 N3 2.631(2) . ?
Dy1 N4 2.548(3) . ?
Dy1 N5 2.550(3) . ?
Dy2 O4 2.214(2) . ?
Dy2 O5 2.175(2) . ?
Dy2 O6 2.403(3) . ?
Dy2 N8 2.542(3) . ?
Dy2 N9 2.538(3) . ?
Dy2 N10 2.636(3) . ?
Dy2 N11 2.598(3) . ?
Dy2 N12 2.553(3) . ?
O1 C1 1.335(4) . ?
O2 C28 1.339(4) . ?
O3 C29 1.435(4) . ?
O4 C56 1.325(4) . ?
O5 C83 1.333(4) . ?
O6 C84 1.427(4) . ?
N1 C16 1.347(4) . ?
N1 C20 1.345(4) . ?
N2 C7 1.503(4) . ?
N2 C8 1.490(4) . ?
N2 C21 1.477(4) . ?
N3 C9 1.478(4) . ?
N3 C10 1.477(4) . ?
N3 C22 1.489(4) . ?
N4 C11 1.346(4) . ?
N4 C15 1.343(4) . ?
N5 C31 1.342(4) . ?
N5 C32 1.336(4) . ?
N6 C47 1.340(4) . ?
N6 C48 1.338(5) . ?
N7 C39 1.341(5) . ?
N7 C40 1.336(5) . ?
N8 C53 1.340(4) . ?
N8 C54 1.341(4) . ?
N9 C71 1.340(4) . ?
N9 C75 1.348(4) . ?
N10 C62 1.498(4) . ?
N10 C63 1.478(4) . ?
N10 C76 1.487(4) . ?
N11 C64 1.496(4) . ?
N11 C65 1.482(4) . ?
N11 C77 1.503(4) . ?
N12 C66 1.340(4) . ?
N12 C70 1.344(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.387(5) . ?
C6 C7 1.505(4) . ?
C8 C9 1.509(4) . ?
C10 C11 1.487(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.373(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.372(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.371(6) . ?
C18 C19 1.384(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.496(5) . ?
C22 C23 1.502(4) . ?
C23 C24 1.393(4) . ?
C23 C28 1.410(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.383(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.402(5) . ?
C30 C31 1.382(4) . ?
C30 C34 1.393(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.384(5) . ?
C34 C35 1.489(4) . ?
C35 C36 1.400(5) . ?
C35 C44 1.393(5) . ?
C36 C37 1.502(5) . ?
C36 C42 1.394(4) . ?
C37 C38 1.391(4) . ?
C37 C41 1.389(5) . ?
C38 C39 1.374(5) . ?
C40 C41 1.383(5) . ?
C42 C50 1.395(5) . ?
C43 C44 1.400(4) . ?
C43 C45 1.498(4) . ?
C43 C50 1.404(5) . ?
C45 C46 1.392(5) . ?
C45 C49 1.401(4) . ?
C46 C47 1.394(5) . ?
C48 C49 1.383(5) . ?
C50 C51 1.486(4) . ?
C51 C52 1.390(4) . ?
C51 C55 1.382(5) . ?
C52 C53 1.389(4) . ?
C54 C55 1.385(4) . ?
C56 C57 1.405(5) . ?
C56 C61 1.410(4) . ?
C57 C58 1.381(5) . ?
C58 C59 1.397(5) . ?
C59 C60 1.375(5) . ?
C60 C61 1.397(4) . ?
C61 C62 1.500(5) . ?
C63 C64 1.514(4) . ?
C65 C66 1.500(5) . ?
C66 C67 1.386(5) . ?
C67 C68 1.373(5) . ?
C68 C69 1.372(5) . ?
C69 C70 1.386(5) . ?
C71 C72 1.376(5) . ?
C72 C73 1.388(5) . ?
C73 C74 1.370(5) . ?
C74 C75 1.385(5) . ?
C75 C76 1.494(5) . ?
C77 C78 1.512(4) . ?
C78 C79 1.388(5) . ?
C78 C83 1.403(5) . ?
C79 C80 1.386(5) . ?
C80 C81 1.384(5) . ?
C81 C82 1.377(5) . ?
C82 C83 1.407(5) . ?
O7 C133 1.343(5) . ?
C134 O8 1.425(11) . ?
C85 C86 1.405(5) . ?
C85 C90 1.415(5) . ?
C85 B1 1.650(5) . ?
C86 C87 1.391(5) . ?
C87 C88 1.379(5) . ?
C88 C89 1.385(5) . ?
C89 C90 1.389(5) . ?
C91 C92 1.404(5) . ?
C91 C96 1.397(5) . ?
C91 B1 1.659(5) . ?
C92 C93 1.385(5) . ?
C93 C94 1.381(5) . ?
C94 C95 1.374(5) . ?
C95 C96 1.399(5) . ?
C97 C98 1.417(5) . ?
C97 C102 1.399(5) . ?
C97 B1 1.663(5) . ?
C98 C99 1.380(5) . ?
C99 C100 1.378(5) . ?
C100 C101 1.383(5) . ?
C101 C102 1.395(5) . ?
C103 C104 1.401(5) . ?
C103 C108 1.397(5) . ?
C103 B1 1.649(5) . ?
C104 C105 1.394(5) . ?
C105 C106 1.375(6) . ?
C106 C107 1.394(6) . ?
C107 C108 1.392(5) . ?
C109 C110 1.394(6) . ?
C109 C114 1.414(5) . ?
C109 B2 1.654(6) . ?
C110 C111 1.395(6) . ?
C111 C112 1.384(8) . ?
C112 C113 1.359(9) . ?
C113 C114 1.383(6) . ?
C115 C116 1.408(5) . ?
C115 C120 1.393(5) . ?
C115 B2 1.664(5) . ?
C116 C117 1.378(5) . ?
C117 C118 1.388(5) . ?
C118 C119 1.377(5) . ?
C119 C120 1.403(5) . ?
C121 C122 1.396(5) . ?
C121 C126 1.405(5) . ?
C121 B2 1.656(5) . ?
C122 C123 1.398(5) . ?
C123 C124 1.375(5) . ?
C124 C125 1.380(5) . ?
C125 C126 1.385(5) . ?
C127 C128 1.415(5) . ?
C127 C132 1.408(5) . ?
C127 B2 1.649(6) . ?
C128 C129 1.389(5) . ?
C129 C130 1.375(6) . ?
C130 C131 1.390(5) . ?
C131 C132 1.393(5) . ?

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 O3 83.15(8) . . ?
O1 Dy1 N1 106.96(8) . . ?
O1 Dy1 N2 74.30(8) . . ?
O1 Dy1 N3 127.20(8) . . ?
O1 Dy1 N4 81.37(8) . . ?
O1 Dy1 N5 77.90(8) . . ?
O2 Dy1 O1 157.97(8) . . ?
O2 Dy1 O3 79.73(8) . . ?
O2 Dy1 N1 77.67(9) . . ?
O2 Dy1 N2 125.27(8) . . ?
O2 Dy1 N3 73.36(8) . . ?
O2 Dy1 N4 105.56(9) . . ?
O2 Dy1 N5 83.45(8) . . ?
O3 Dy1 N1 138.03(8) . . ?
O3 Dy1 N2 153.58(9) . . ?
O3 Dy1 N3 115.94(8) . . ?
O3 Dy1 N4 70.53(8) . . ?
O3 Dy1 N5 70.96(8) . . ?
N1 Dy1 N2 63.84(8) . . ?
N1 Dy1 N3 90.62(8) . . ?
N3 Dy1 N2 69.90(8) . . ?
N4 Dy1 N1 150.07(9) . . ?
N4 Dy1 N2 92.28(8) . . ?
N4 Dy1 N3 63.01(8) . . ?
N4 Dy1 N5 137.94(8) . . ?
N5 Dy1 N1 71.68(8) . . ?
N5 Dy1 N2 116.21(8) . . ?
N5 Dy1 N3 153.50(8) . . ?
O4 Dy2 O6 79.80(9) . . ?
O4 Dy2 N8 80.07(8) . . ?
O4 Dy2 N9 111.16(9) . . ?
O4 Dy2 N10 74.29(8) . . ?
O4 Dy2 N11 127.41(8) . . ?
O4 Dy2 N12 79.78(9) . . ?
O5 Dy2 O4 155.37(8) . . ?
O5 Dy2 O6 83.84(9) . . ?
O5 Dy2 N8 77.46(9) . . ?
O5 Dy2 N9 80.30(9) . . ?
O5 Dy2 N10 129.55(8) . . ?
O5 Dy2 N11 73.26(8) . . ?
O5 Dy2 N12 102.25(9) . . ?
O6 Dy2 N8 72.26(9) . . ?
O6 Dy2 N9 71.16(9) . . ?
O6 Dy2 N10 113.08(9) . . ?
O6 Dy2 N11 150.69(9) . . ?
O6 Dy2 N12 140.73(9) . . ?
N8 Dy2 N10 152.05(9) . . ?
N8 Dy2 N11 118.59(8) . . ?
N8 Dy2 N12 71.41(9) . . ?
N9 Dy2 N8 138.74(9) . . ?
N9 Dy2 N10 63.42(8) . . ?
N9 Dy2 N11 86.86(9) . . ?
N9 Dy2 N12 147.98(9) . . ?
N11 Dy2 N10 71.05(8) . . ?
N12 Dy2 N10 92.97(8) . . ?
N12 Dy2 N11 64.09(9) . . ?
C1 O1 Dy1 138.0(2) . . ?
C28 O2 Dy1 144.6(2) . . ?
C29 O3 Dy1 123.3(2) . . ?
C56 O4 Dy2 140.1(2) . . ?
C83 O5 Dy2 145.1(2) . . ?
C84 O6 Dy2 127.0(2) . . ?
C16 N1 Dy1 120.5(2) . . ?
C20 N1 Dy1 121.3(2) . . ?
C20 N1 C16 118.0(3) . . ?
C7 N2 Dy1 110.41(18) . . ?
C8 N2 Dy1 108.99(18) . . ?
C8 N2 C7 109.3(2) . . ?
C21 N2 Dy1 111.80(19) . . ?
C21 N2 C7 109.3(2) . . ?
C21 N2 C8 106.9(2) . . ?
C9 N3 Dy1 107.16(17) . . ?
C9 N3 C22 109.9(2) . . ?
C10 N3 Dy1 110.80(18) . . ?
C10 N3 C9 108.0(2) . . ?
C10 N3 C22 109.7(2) . . ?
C22 N3 Dy1 111.13(17) . . ?
C11 N4 Dy1 121.1(2) . . ?
C15 N4 Dy1 120.7(2) . . ?
C15 N4 C11 117.2(3) . . ?
C31 N5 Dy1 120.9(2) . . ?
C32 N5 Dy1 121.5(2) . . ?
C32 N5 C31 117.3(3) . . ?
C48 N6 C47 116.3(3) . . ?
C40 N7 C39 116.1(3) . . ?
C53 N8 Dy2 121.6(2) . . ?
C53 N8 C54 117.6(3) . . ?
C54 N8 Dy2 120.7(2) . . ?
C71 N9 Dy2 119.9(2) . . ?
C71 N9 C75 117.8(3) . . ?
C75 N9 Dy2 120.7(2) . . ?
C62 N10 Dy2 110.96(17) . . ?
C63 N10 Dy2 107.73(18) . . ?
C63 N10 C62 110.6(2) . . ?
C63 N10 C76 108.1(2) . . ?
C76 N10 Dy2 110.02(18) . . ?
C76 N10 C62 109.4(2) . . ?
C64 N11 Dy2 107.41(19) . . ?
C64 N11 C77 109.8(2) . . ?
C65 N11 Dy2 111.22(19) . . ?
C65 N11 C64 107.9(2) . . ?
C65 N11 C77 108.4(2) . . ?
C77 N11 Dy2 112.02(19) . . ?
C66 N12 Dy2 120.6(2) . . ?
C66 N12 C70 117.7(3) . . ?
C70 N12 Dy2 121.5(2) . . ?
O1 C1 C2 121.7(3) . . ?
O1 C1 C6 120.4(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 119.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
C1 C6 C7 119.0(3) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 121.1(3) . . ?
N2 C7 C6 112.1(3) . . ?
N2 C8 C9 112.2(3) . . ?
N3 C9 C8 112.6(3) . . ?
N3 C10 C11 112.0(3) . . ?
N4 C11 C10 116.7(3) . . ?
N4 C11 C12 122.3(3) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 119.1(3) . . ?
C12 C13 C14 119.3(3) . . ?
C15 C14 C13 118.1(3) . . ?
N4 C15 C14 124.0(3) . . ?
N1 C16 C17 122.6(4) . . ?
C18 C17 C16 119.3(4) . . ?
C17 C18 C19 118.7(4) . . ?
C18 C19 C20 119.3(4) . . ?
N1 C20 C19 122.0(3) . . ?
N1 C20 C21 116.2(3) . . ?
C19 C20 C21 121.8(3) . . ?
N2 C21 C20 111.4(3) . . ?
N3 C22 C23 114.4(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 C28 119.1(3) . . ?
C28 C23 C22 120.3(3) . . ?
C25 C24 C23 122.1(3) . . ?
C24 C25 C26 118.4(3) . . ?
C27 C26 C25 121.0(3) . . ?
C26 C27 C28 120.9(3) . . ?
O2 C28 C23 120.8(3) . . ?
O2 C28 C27 121.0(3) . . ?
C27 C28 C23 118.2(3) . . ?
C31 C30 C34 120.1(3) . . ?
N5 C31 C30 122.6(3) . . ?
N5 C32 C33 123.4(3) . . ?
C34 C33 C32 119.5(3) . . ?
C30 C34 C35 121.4(3) . . ?
C33 C34 C30 117.0(3) . . ?
C33 C34 C35 121.6(3) . . ?
C36 C35 C34 120.4(3) . . ?
C44 C35 C34 120.3(3) . . ?
C44 C35 C36 119.1(3) . . ?
C35 C36 C37 124.2(3) . . ?
C42 C36 C35 118.2(3) . . ?
C42 C36 C37 117.5(3) . . ?
C38 C37 C36 122.4(3) . . ?
C41 C37 C36 120.6(3) . . ?
C41 C37 C38 116.9(3) . . ?
C39 C38 C37 119.6(3) . . ?
N7 C39 C38 124.1(3) . . ?
N7 C40 C41 123.8(3) . . ?
C40 C41 C37 119.5(3) . . ?
C36 C42 C50 122.7(3) . . ?
C44 C43 C45 119.3(3) . . ?
C44 C43 C50 117.7(3) . . ?
C50 C43 C45 122.7(3) . . ?
C35 C44 C43 122.9(3) . . ?
C46 C45 C43 122.8(3) . . ?
C46 C45 C49 116.6(3) . . ?
C49 C45 C43 120.6(3) . . ?
C45 C46 C47 119.7(3) . . ?
N6 C47 C46 123.7(3) . . ?
N6 C48 C49 124.2(3) . . ?
C48 C49 C45 119.6(3) . . ?
C42 C50 C43 119.3(3) . . ?
C42 C50 C51 116.0(3) . . ?
C43 C50 C51 124.7(3) . . ?
C52 C51 C50 121.7(3) . . ?
C55 C51 C50 120.2(3) . . ?
C55 C51 C52 117.9(3) . . ?
C53 C52 C51 119.3(3) . . ?
N8 C53 C52 122.8(3) . . ?
N8 C54 C55 123.0(3) . . ?
C51 C55 C54 119.4(3) . . ?
O4 C56 C57 120.9(3) . . ?
O4 C56 C61 120.7(3) . . ?
C57 C56 C61 118.4(3) . . ?
C58 C57 C56 121.3(3) . . ?
C57 C58 C59 120.2(3) . . ?
C60 C59 C58 118.8(3) . . ?
C59 C60 C61 122.2(3) . . ?
C56 C61 C62 119.4(3) . . ?
C60 C61 C56 118.9(3) . . ?
C60 C61 C62 121.7(3) . . ?
N10 C62 C61 113.9(3) . . ?
N10 C63 C64 113.2(3) . . ?
N11 C64 C63 112.8(3) . . ?
N11 C65 C66 111.5(3) . . ?
N12 C66 C65 116.7(3) . . ?
N12 C66 C67 122.3(3) . . ?
C67 C66 C65 120.9(3) . . ?
C68 C67 C66 119.1(4) . . ?
C69 C68 C67 119.5(4) . . ?
C68 C69 C70 118.4(4) . . ?
N12 C70 C69 123.0(4) . . ?
N9 C71 C72 123.6(4) . . ?
C71 C72 C73 118.0(4) . . ?
C74 C73 C72 119.3(3) . . ?
C73 C74 C75 119.4(3) . . ?
N9 C75 C74 121.9(3) . . ?
N9 C75 C76 116.9(3) . . ?
C74 C75 C76 121.1(3) . . ?
N10 C76 C75 112.2(3) . . ?
N11 C77 C78 114.0(3) . . ?
C79 C78 C77 120.0(3) . . ?
C79 C78 C83 119.2(3) . . ?
C83 C78 C77 120.7(3) . . ?
C80 C79 C78 122.0(4) . . ?
C81 C80 C79 118.6(4) . . ?
C82 C81 C80 120.8(3) . . ?
C81 C82 C83 121.0(4) . . ?
O5 C83 C78 121.3(3) . . ?
O5 C83 C82 120.2(3) . . ?
C78 C83 C82 118.4(3) . . ?
C86 C85 C90 114.1(3) . . ?
C86 C85 B1 123.3(3) . . ?
C90 C85 B1 122.5(3) . . ?
C87 C86 C85 123.4(3) . . ?
C88 C87 C86 120.8(3) . . ?
C87 C88 C89 117.8(3) . . ?
C88 C89 C90 121.4(3) . . ?
C89 C90 C85 122.5(3) . . ?
C92 C91 B1 120.1(3) . . ?
C96 C91 C92 115.0(3) . . ?
C96 C91 B1 125.0(3) . . ?
C93 C92 C91 123.1(3) . . ?
C94 C93 C92 120.0(3) . . ?
C95 C94 C93 119.2(3) . . ?
C94 C95 C96 120.1(3) . . ?
C91 C96 C95 122.6(3) . . ?
C98 C97 B1 120.6(3) . . ?
C102 C97 C98 114.4(3) . . ?
C102 C97 B1 125.0(3) . . ?
C99 C98 C97 123.0(4) . . ?
C100 C99 C98 120.9(4) . . ?
C99 C100 C101 118.1(3) . . ?
C100 C101 C102 120.8(3) . . ?
C101 C102 C97 122.7(3) . . ?
C104 C103 B1 120.0(3) . . ?
C108 C103 C104 115.1(3) . . ?
C108 C103 B1 124.9(3) . . ?
C105 C104 C103 123.3(4) . . ?
C106 C105 C104 119.6(4) . . ?
C105 C106 C107 119.2(4) . . ?
C108 C107 C106 119.9(4) . . ?
C107 C108 C103 122.7(4) . . ?
C85 B1 C91 111.0(3) . . ?
C85 B1 C97 112.7(3) . . ?
C91 B1 C97 106.2(3) . . ?
C103 B1 C85 109.9(3) . . ?
C103 B1 C91 109.7(3) . . ?
C103 B1 C97 107.2(3) . . ?
C110 C109 C114 115.5(4) . . ?
C110 C109 B2 125.1(3) . . ?
C114 C109 B2 119.3(4) . . ?
C109 C110 C111 122.5(5) . . ?
C112 C111 C110 119.5(6) . . ?
C113 C112 C111 119.7(5) . . ?
C112 C113 C114 120.9(5) . . ?
C113 C114 C109 121.9(5) . . ?
C116 C115 B2 120.1(3) . . ?
C120 C115 C116 115.0(3) . . ?
C120 C115 B2 124.9(3) . . ?
C117 C116 C115 123.5(3) . . ?
C116 C117 C118 119.7(3) . . ?
C119 C118 C117 119.0(3) . . ?
C118 C119 C120 120.4(3) . . ?
C115 C120 C119 122.3(3) . . ?
C122 C121 C126 114.6(3) . . ?
C122 C121 B2 124.5(3) . . ?
C126 C121 B2 120.8(3) . . ?
C121 C122 C123 122.9(4) . . ?
C124 C123 C122 120.2(4) . . ?
C123 C124 C125 118.9(4) . . ?
C124 C125 C126 120.1(4) . . ?
C125 C126 C121 123.2(4) . . ?
C128 C127 B2 122.6(3) . . ?
C132 C127 C128 114.2(4) . . ?
C132 C127 B2 123.2(3) . . ?
C129 C128 C127 123.4(4) . . ?
C130 C129 C128 120.2(4) . . ?
C129 C130 C131 119.0(4) . . ?
C130 C131 C132 120.3(4) . . ?
C131 C132 C127 123.0(4) . . ?
C109 B2 C115 108.6(3) . . ?
C109 B2 C121 107.6(3) . . ?
C121 B2 C115 106.6(3) . . ?
C127 B2 C109 109.1(3) . . ?
C127 B2 C115 112.1(3) . . ?
C127 B2 C121 112.7(3) . . ?

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 -130.1(3) . . . . ?
Dy1 O1 C1 C6 47.7(5) . . . . ?
Dy1 O2 C28 C23 21.2(5) . . . . ?
Dy1 O2 C28 C27 -159.3(3) . . . . ?
Dy1 N1 C16 C17 175.5(3) . . . . ?
Dy1 N1 C20 C19 -172.5(3) . . . . ?
Dy1 N1 C20 C21 10.7(4) . . . . ?
Dy1 N2 C7 C6 71.9(3) . . . . ?
Dy1 N2 C8 C9 40.7(3) . . . . ?
Dy1 N2 C21 C20 44.2(3) . . . . ?
Dy1 N3 C9 C8 49.4(3) . . . . ?
Dy1 N3 C10 C11 43.6(3) . . . . ?
Dy1 N3 C22 C23 70.9(3) . . . . ?
Dy1 N4 C11 C10 -8.0(4) . . . . ?
Dy1 N4 C11 C12 168.6(2) . . . . ?
Dy1 N4 C15 C14 -167.5(3) . . . . ?
Dy1 N5 C31 C30 -173.6(2) . . . . ?
Dy1 N5 C32 C33 173.7(2) . . . . ?
Dy2 O4 C56 C57 139.0(3) . . . . ?
Dy2 O4 C56 C61 -41.4(5) . . . . ?
Dy2 O5 C83 C78 -19.0(6) . . . . ?
Dy2 O5 C83 C82 159.2(3) . . . . ?
Dy2 N8 C53 C52 173.9(2) . . . . ?
Dy2 N8 C54 C55 -174.9(3) . . . . ?
Dy2 N9 C71 C72 165.2(3) . . . . ?
Dy2 N9 C75 C74 -166.0(3) . . . . ?
Dy2 N9 C75 C76 10.6(4) . . . . ?
Dy2 N10 C62 C61 -69.9(3) . . . . ?
Dy2 N10 C63 C64 -41.8(3) . . . . ?
Dy2 N10 C76 C75 -43.0(3) . . . . ?
Dy2 N11 C64 C63 -46.4(3) . . . . ?
Dy2 N11 C65 C66 -44.3(3) . . . . ?
Dy2 N11 C77 C78 -69.7(3) . . . . ?
Dy2 N12 C66 C65 0.8(4) . . . . ?
Dy2 N12 C66 C67 -176.3(3) . . . . ?
Dy2 N12 C70 C69 173.1(3) . . . . ?
O1 C1 C2 C3 177.8(3) . . . . ?
O1 C1 C6 C5 -177.7(3) . . . . ?
O1 C1 C6 C7 -1.3(5) . . . . ?
O4 C56 C57 C58 -178.2(3) . . . . ?
O4 C56 C61 C60 177.4(3) . . . . ?
O4 C56 C61 C62 -1.4(5) . . . . ?
N1 C16 C17 C18 -2.2(6) . . . . ?
N1 C20 C21 N2 -37.2(4) . . . . ?
N2 C8 C9 N3 -64.6(4) . . . . ?
N3 C10 C11 N4 -25.1(4) . . . . ?
N3 C10 C11 C12 158.2(3) . . . . ?
N3 C22 C23 C24 124.6(3) . . . . ?
N3 C22 C23 C28 -56.1(4) . . . . ?
N4 C11 C12 C13 -0.9(5) . . . . ?
N5 C32 C33 C34 0.7(5) . . . . ?
N6 C48 C49 C45 -1.0(5) . . . . ?
N7 C40 C41 C37 -0.2(6) . . . . ?
N8 C54 C55 C51 1.1(6) . . . . ?
N9 C71 C72 C73 0.8(6) . . . . ?
N9 C75 C76 N10 23.4(4) . . . . ?
N10 C63 C64 N11 63.6(4) . . . . ?
N11 C65 C66 N12 29.8(4) . . . . ?
N11 C65 C66 C67 -153.1(3) . . . . ?
N11 C77 C78 C79 -128.3(3) . . . . ?
N11 C77 C78 C83 51.0(4) . . . . ?
N12 C66 C67 C68 3.0(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C6 C7 N2 -60.0(4) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C6 C7 176.7(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C5 C6 C7 N2 116.3(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C7 N2 C8 C9 -80.0(3) . . . . ?
C7 N2 C21 C20 166.8(3) . . . . ?
C8 N2 C7 C6 -168.2(3) . . . . ?
C8 N2 C21 C20 -75.0(3) . . . . ?
C9 N3 C10 C11 -73.5(3) . . . . ?
C9 N3 C22 C23 -170.6(3) . . . . ?
C10 N3 C9 C8 168.8(3) . . . . ?
C10 N3 C22 C23 -52.0(3) . . . . ?
C10 C11 C12 C13 175.6(3) . . . . ?
C11 N4 C15 C14 0.6(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 N4 -1.3(6) . . . . ?
C15 N4 C11 C10 -176.1(3) . . . . ?
C15 N4 C11 C12 0.5(5) . . . . ?
C16 N1 C20 C19 2.8(5) . . . . ?
C16 N1 C20 C21 -173.9(3) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C18 C19 C20 N1 -3.6(6) . . . . ?
C18 C19 C20 C21 173.0(3) . . . . ?
C19 C20 C21 N2 146.1(3) . . . . ?
C20 N1 C16 C17 0.1(5) . . . . ?
C21 N2 C7 C6 -51.5(3) . . . . ?
C21 N2 C8 C9 161.8(3) . . . . ?
C22 N3 C9 C8 -71.5(3) . . . . ?
C22 N3 C10 C11 166.6(2) . . . . ?
C22 C23 C24 C25 176.4(3) . . . . ?
C22 C23 C28 O2 6.4(5) . . . . ?
C22 C23 C28 C27 -173.1(3) . . . . ?
C23 C24 C25 C26 -2.1(5) . . . . ?
C24 C23 C28 O2 -174.3(3) . . . . ?
C24 C23 C28 C27 6.2(5) . . . . ?
C24 C25 C26 C27 3.4(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 O2 175.6(3) . . . . ?
C26 C27 C28 C23 -4.9(5) . . . . ?
C28 C23 C24 C25 -2.8(5) . . . . ?
C30 C34 C35 C36 51.0(5) . . . . ?
C30 C34 C35 C44 -125.3(4) . . . . ?
C31 N5 C32 C33 0.1(5) . . . . ?
C31 C30 C34 C33 1.8(5) . . . . ?
C31 C30 C34 C35 -176.5(3) . . . . ?
C32 N5 C31 C30 0.1(5) . . . . ?
C32 C33 C34 C30 -1.6(5) . . . . ?
C32 C33 C34 C35 176.7(3) . . . . ?
C33 C34 C35 C36 -127.2(4) . . . . ?
C33 C34 C35 C44 56.5(5) . . . . ?
C34 C30 C31 N5 -1.1(5) . . . . ?
C34 C35 C36 C37 8.1(5) . . . . ?
C34 C35 C36 C42 -175.8(3) . . . . ?
C34 C35 C44 C43 175.1(3) . . . . ?
C35 C36 C37 C38 42.7(5) . . . . ?
C35 C36 C37 C41 -140.0(3) . . . . ?
C35 C36 C42 C50 0.6(5) . . . . ?
C36 C35 C44 C43 -1.2(5) . . . . ?
C36 C37 C38 C39 175.8(3) . . . . ?
C36 C37 C41 C40 -176.1(3) . . . . ?
C36 C42 C50 C43 -1.1(5) . . . . ?
C36 C42 C50 C51 -178.3(3) . . . . ?
C37 C36 C42 C50 177.0(3) . . . . ?
C37 C38 C39 N7 0.8(6) . . . . ?
C38 C37 C41 C40 1.3(5) . . . . ?
C39 N7 C40 C41 -0.7(5) . . . . ?
C40 N7 C39 C38 0.4(5) . . . . ?
C41 C37 C38 C39 -1.6(5) . . . . ?
C42 C36 C37 C38 -133.5(3) . . . . ?
C42 C36 C37 C41 43.8(4) . . . . ?
C42 C50 C51 C52 126.1(4) . . . . ?
C42 C50 C51 C55 -50.2(4) . . . . ?
C43 C45 C46 C47 178.9(3) . . . . ?
C43 C45 C49 C48 -178.4(3) . . . . ?
C43 C50 C51 C52 -50.9(5) . . . . ?
C43 C50 C51 C55 132.7(4) . . . . ?
C44 C35 C36 C37 -175.6(3) . . . . ?
C44 C35 C36 C42 0.6(5) . . . . ?
C44 C43 C45 C46 -44.4(5) . . . . ?
C44 C43 C45 C49 134.1(3) . . . . ?
C44 C43 C50 C42 0.5(5) . . . . ?
C44 C43 C50 C51 177.4(3) . . . . ?
C45 C43 C44 C35 -173.8(3) . . . . ?
C45 C43 C50 C42 174.8(3) . . . . ?
C45 C43 C50 C51 -8.3(5) . . . . ?
C45 C46 C47 N6 -0.2(5) . . . . ?
C46 C45 C49 C48 0.3(5) . . . . ?
C47 N6 C48 C49 1.1(5) . . . . ?
C48 N6 C47 C46 -0.5(5) . . . . ?
C49 C45 C46 C47 0.3(5) . . . . ?
C50 C43 C44 C35 0.6(5) . . . . ?
C50 C43 C45 C46 141.4(3) . . . . ?
C50 C43 C45 C49 -40.1(5) . . . . ?
C50 C51 C52 C53 -175.5(3) . . . . ?
C50 C51 C55 C54 174.6(3) . . . . ?
C51 C52 C53 N8 0.9(5) . . . . ?
C52 C51 C55 C54 -1.9(5) . . . . ?
C53 N8 C54 C55 0.7(5) . . . . ?
C54 N8 C53 C52 -1.7(5) . . . . ?
C55 C51 C52 C53 0.9(5) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C56 C61 C62 N10 59.0(4) . . . . ?
C57 C56 C61 C60 -3.0(5) . . . . ?
C57 C56 C61 C62 178.3(3) . . . . ?
C57 C58 C59 C60 -0.6(5) . . . . ?
C58 C59 C60 C61 -0.3(5) . . . . ?
C59 C60 C61 C56 2.2(5) . . . . ?
C59 C60 C61 C62 -179.1(3) . . . . ?
C60 C61 C62 N10 -119.7(3) . . . . ?
C61 C56 C57 C58 2.1(5) . . . . ?
C62 N10 C63 C64 79.6(3) . . . . ?
C62 N10 C76 C75 -165.1(3) . . . . ?
C63 N10 C62 C61 170.6(3) . . . . ?
C63 N10 C76 C75 74.4(3) . . . . ?
C64 N11 C65 C66 73.3(3) . . . . ?
C64 N11 C77 C78 171.0(3) . . . . ?
C65 N11 C64 C63 -166.4(3) . . . . ?
C65 N11 C77 C78 53.4(4) . . . . ?
C65 C66 C67 C68 -173.9(3) . . . . ?
C66 N12 C70 C69 -1.8(6) . . . . ?
C66 C67 C68 C69 -1.7(6) . . . . ?
C67 C68 C69 C70 -1.2(6) . . . . ?
C68 C69 C70 N12 3.0(6) . . . . ?
C70 N12 C66 C65 175.8(3) . . . . ?
C70 N12 C66 C67 -1.3(5) . . . . ?
C71 N9 C75 C74 -0.6(5) . . . . ?
C71 N9 C75 C76 176.0(3) . . . . ?
C71 C72 C73 C74 -0.4(6) . . . . ?
C72 C73 C74 C75 -0.4(6) . . . . ?
C73 C74 C75 N9 0.9(5) . . . . ?
C73 C74 C75 C76 -175.4(3) . . . . ?
C74 C75 C76 N10 -160.1(3) . . . . ?
C75 N9 C71 C72 -0.3(5) . . . . ?
C76 N10 C62 C61 51.7(3) . . . . ?
C76 N10 C63 C64 -160.7(3) . . . . ?
C77 N11 C64 C63 75.6(3) . . . . ?
C77 N11 C65 C66 -167.9(3) . . . . ?
C77 C78 C79 C80 -177.8(3) . . . . ?
C77 C78 C83 O5 -3.4(5) . . . . ?
C77 C78 C83 C82 178.3(3) . . . . ?
C78 C79 C80 C81 -1.8(6) . . . . ?
C79 C78 C83 O5 175.8(3) . . . . ?
C79 C78 C83 C82 -2.4(5) . . . . ?
C79 C80 C81 C82 0.0(6) . . . . ?
C80 C81 C82 C83 0.4(6) . . . . ?
C81 C82 C83 O5 -177.5(3) . . . . ?
C81 C82 C83 C78 0.8(5) . . . . ?
C83 C78 C79 C80 3.0(5) . . . . ?
C85 C86 C87 C88 -1.3(5) . . . . ?
C86 C85 C90 C89 0.0(5) . . . . ?
C86 C85 B1 C91 -126.2(3) . . . . ?
C86 C85 B1 C97 114.8(3) . . . . ?
C86 C85 B1 C103 -4.6(4) . . . . ?
C86 C87 C88 C89 0.2(5) . . . . ?
C87 C88 C89 C90 1.0(5) . . . . ?
C88 C89 C90 C85 -1.1(5) . . . . ?
C90 C85 C86 C87 1.1(5) . . . . ?
C90 C85 B1 C91 52.5(4) . . . . ?
C90 C85 B1 C97 -66.4(4) . . . . ?
C90 C85 B1 C103 174.1(3) . . . . ?
C91 C92 C93 C94 -0.2(6) . . . . ?
C92 C91 C96 C95 2.2(5) . . . . ?
C92 C91 B1 C85 -174.3(3) . . . . ?
C92 C91 B1 C97 -51.5(4) . . . . ?
C92 C91 B1 C103 64.0(4) . . . . ?
C92 C93 C94 C95 0.4(6) . . . . ?
C93 C94 C95 C96 0.7(5) . . . . ?
C94 C95 C96 C91 -2.1(5) . . . . ?
C96 C91 C92 C93 -1.0(5) . . . . ?
C96 C91 B1 C85 5.7(5) . . . . ?
C96 C91 B1 C97 128.6(3) . . . . ?
C96 C91 B1 C103 -115.9(4) . . . . ?
C97 C98 C99 C100 -0.6(6) . . . . ?
C98 C97 C102 C101 0.1(5) . . . . ?
C98 C97 B1 C85 -151.4(3) . . . . ?
C98 C97 B1 C91 86.8(4) . . . . ?
C98 C97 B1 C103 -30.4(4) . . . . ?
C98 C99 C100 C101 1.4(5) . . . . ?
C99 C100 C101 C102 -1.4(5) . . . . ?
C100 C101 C102 C97 0.8(5) . . . . ?
C102 C97 C98 C99 -0.1(5) . . . . ?
C102 C97 B1 C85 32.1(4) . . . . ?
C102 C97 B1 C91 -89.6(4) . . . . ?
C102 C97 B1 C103 153.2(3) . . . . ?
C103 C104 C105 C106 -2.5(6) . . . . ?
C104 C103 C108 C107 3.0(5) . . . . ?
C104 C103 B1 C85 70.0(4) . . . . ?
C104 C103 B1 C91 -167.7(3) . . . . ?
C104 C103 B1 C97 -52.8(4) . . . . ?
C104 C105 C106 C107 3.6(6) . . . . ?
C105 C106 C107 C108 -1.6(6) . . . . ?
C106 C107 C108 C103 -1.9(6) . . . . ?
C108 C103 C104 C105 -0.9(5) . . . . ?
C108 C103 B1 C85 -113.0(4) . . . . ?
C108 C103 B1 C91 9.3(5) . . . . ?
C108 C103 B1 C97 124.2(3) . . . . ?
B1 C85 C86 C87 180.0(3) . . . . ?
B1 C85 C90 C89 -178.8(3) . . . . ?
B1 C91 C92 C93 179.0(3) . . . . ?
B1 C91 C96 C95 -177.8(3) . . . . ?
B1 C97 C98 C99 -177.0(3) . . . . ?
B1 C97 C102 C101 176.7(3) . . . . ?
B1 C103 C104 C105 176.4(3) . . . . ?
B1 C103 C108 C107 -174.1(3) . . . . ?
C109 C110 C111 C112 2.1(7) . . . . ?
C110 C109 C114 C113 0.6(6) . . . . ?
C110 C109 B2 C115 -14.8(5) . . . . ?
C110 C109 B2 C121 -129.9(4) . . . . ?
C110 C109 B2 C127 107.6(4) . . . . ?
C110 C111 C112 C113 0.0(8) . . . . ?
C111 C112 C113 C114 -1.7(8) . . . . ?
C112 C113 C114 C109 1.4(7) . . . . ?
C114 C109 C110 C111 -2.3(6) . . . . ?
C114 C109 B2 C115 168.7(3) . . . . ?
C114 C109 B2 C121 53.7(4) . . . . ?
C114 C109 B2 C127 -68.9(4) . . . . ?
C115 C116 C117 C118 0.3(6) . . . . ?
C116 C115 C120 C119 -1.7(5) . . . . ?
C116 C115 B2 C109 -61.6(4) . . . . ?
C116 C115 B2 C121 54.1(4) . . . . ?
C116 C115 B2 C127 177.9(3) . . . . ?
C116 C117 C118 C119 -1.1(6) . . . . ?
C117 C118 C119 C120 0.5(6) . . . . ?
C118 C119 C120 C115 0.9(6) . . . . ?
C120 C115 C116 C117 1.1(5) . . . . ?
C120 C115 B2 C109 116.7(4) . . . . ?
C120 C115 B2 C121 -127.6(4) . . . . ?
C120 C115 B2 C127 -3.8(5) . . . . ?
C121 C122 C123 C124 1.1(6) . . . . ?
C122 C121 C126 C125 -1.1(5) . . . . ?
C122 C121 B2 C109 -147.6(3) . . . . ?
C122 C121 B2 C115 96.1(4) . . . . ?
C122 C121 B2 C127 -27.3(5) . . . . ?
C122 C123 C124 C125 0.0(5) . . . . ?
C123 C124 C125 C126 -1.6(5) . . . . ?
C124 C125 C126 C121 2.2(6) . . . . ?
C126 C121 C122 C123 -0.5(5) . . . . ?
C126 C121 B2 C109 37.0(4) . . . . ?
C126 C121 B2 C115 -79.3(4) . . . . ?
C126 C121 B2 C127 157.4(3) . . . . ?
C127 C128 C129 C130 0.5(6) . . . . ?
C128 C127 C132 C131 -0.1(5) . . . . ?
C128 C127 B2 C109 6.6(4) . . . . ?
C128 C127 B2 C115 126.9(3) . . . . ?
C128 C127 B2 C121 -112.8(4) . . . . ?
C128 C129 C130 C131 -1.1(6) . . . . ?
C129 C130 C131 C132 1.1(6) . . . . ?
C130 C131 C132 C127 -0.5(6) . . . . ?
C132 C127 C128 C129 0.1(5) . . . . ?
C132 C127 B2 C109 -172.4(3) . . . . ?
C132 C127 B2 C115 -52.2(4) . . . . ?
C132 C127 B2 C121 68.1(4) . . . . ?
B2 C109 C110 C111 -178.9(4) . . . . ?
B2 C109 C114 C113 177.3(4) . . . . ?
B2 C115 C116 C117 179.6(3) . . . . ?
B2 C115 C120 C119 179.9(3) . . . . ?
B2 C121 C122 C123 -176.1(3) . . . . ?
B2 C121 C126 C125 174.7(3) . . . . ?
B2 C127 C128 C129 -179.1(3) . . . . ?
B2 C127 C132 C131 179.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
