#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:43:15 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707113
loop_
_publ_author_name
'Liu, Yang'
'Lyu, Bang-Heng'
'Du, Shan-Nan'
'Huang, Guo-Zhang'
'Ruan, Ze-Yu'
'Wu, Si-Guo'
'Liu, Jun-Liang'
'Tong, Ming-Liang'
_publ_section_title
;
 Tuning luminescence of didysprosium single-molecule magnets with a
 π-conjugated/non-conjugated bridging ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6778
_journal_page_last               6783
_journal_paper_doi               10.1039/d1dt00908g
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-18 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.2765(11)
_cell_length_b                   10.1813(3)
_cell_length_c                   32.2152(11)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.517
_cell_measurement_theta_min      2.429
_cell_volume                     10898.5(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_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)'
_diffrn_ambient_temperature      119.99
_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_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_standards_number         0
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_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
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_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_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0300
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10503
_reflns_number_total             12535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00908g2.cif
_cod_data_source_block           Dy2TPCB
_cod_depositor_comments
'Adding full bibliography for 7707113--7707114.cif.'
_cod_database_code               7707113
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.864
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . . .
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'
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_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_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) . . . . ?
