#------------------------------------------------------------------------------
#$Date: 2026-05-15 00:59:19 +0200 (Fri 15 de May de 2026) $
#$Revision: 305967 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721028.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_7721028
loop_
_publ_author_name
'Trifonov, Alexander A.'
'Félix, Gautier'
'Balagurova, Elena V.'
'Larionova, Joulia'
'Selikhov, Alexander N.'
'Kallio, Max'
'Vieru, Veacheslav'
'Vologzhanina, Anna V.'
'Guari, Yannick'
_publ_section_title
;
 Tripodal Tris(aryl)alkoxide Ligand in Tuning Single-Molecule Magnetism of
 Dy³⁺ Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02861B
_journal_year                    2026
_chemical_formula_moiety         'C32 H51 B9 Cl Dy K N3 O, 0.5(C4 H8 O)'
_chemical_formula_sum            'C34 H55 B9 Cl Dy K N3 O1.5'
_chemical_formula_weight         864.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6956(6)
_cell_length_b                   16.1043(5)
_cell_length_c                   18.3134(6)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    140
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      2.51
_cell_volume                     4575.0(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57461
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.605
_diffrn_reflns_theta_min         2.433
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.3393
_exptl_absorpt_correction_T_min  0.2421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.7135.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light gray'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         16590
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0230P)²+14.4045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12369
_reflns_number_total             16590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02861b2.cif
_cod_data_source_block           ann154_0m
_cod_original_formula_sum        'C34 H55 B9 Cl Dy K N3 O1.50'
_cod_database_code               7721028
_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   0.736
_shelx_estimated_absorpt_t_min   0.640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All B(H) groups, All C(H) groups, All C(H,H) groups, All
  C(H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C2S) = Uanis(O1S) = Uanis(C4S) = Uanis(C1S) = Uanis(C3S) = Uanis(C8S) =
Uanis(O2S) = Uanis(C5S) = Uanis(C7S) = Uanis(C6S)
3. Others
 Fixed Sof: O1S(0.25) C4S(0.25) H4SA(0.25) H4SB(0.25) C3S(0.25) H3SA(0.25)
 H3SB(0.25) C2S(0.25) H2SA(0.25) H2SB(0.25) C1S(0.25) H1SA(0.25) H1SB(0.25)
 O2S(0.25) C8S(0.25) H8SA(0.25) H8SB(0.25) C7S(0.25) H7SA(0.25) H7SB(0.25)
 C6S(0.25) H6SA(0.25) H6SB(0.25) C5S(0.25) H5SA(0.25) H5SB(0.25)
4.a Free rotating group:
 O1S(C4S,C3S,C2S,C1S), O2S(C8S,C7S,C6S,C5S)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C21(H21A,H21B), C30(H30A,H30B), C4S(H4SA,H4SB), C3S(H3SA,
 H3SB), C2S(H2SA,H2SB), C1S(H1SA,H1SB), C8S(H8SA,H8SB), C7S(H7SA,H7SB),
 C6S(H6SA,H6SB), C5S(H5SA,H5SB)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19), C20(H20),
 C26(H26), C27(H27), C28(H28), C29(H29)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.67974(2) 0.26384(2) 0.26987(2) 0.01614(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78610(5) 0.14112(5) 0.29500(4) 0.02539(14) Uani 1 1 d . . . . .
O1 O 0.65100(12) 0.32201(12) 0.35746(11) 0.0183(4) Uani 1 1 d . . . . .
N1 N 0.80563(15) 0.35751(15) 0.32845(14) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.7427(2) 0.1563(2) 0.07409(19) 0.0272(6) Uani 1 1 d . . . . .
H1A H 0.788927 0.157125 0.126124 0.041 Uiso 1 1 calc R U . . .
H1B H 0.767719 0.159268 0.033476 0.041 Uiso 1 1 calc R U . . .
H1C H 0.709483 0.104844 0.067812 0.041 Uiso 1 1 calc R U . . .
B1 B 0.6186(2) 0.2325(2) 0.11325(18) 0.0202(6) Uani 1 1 d . . . . .
N2 N 0.56581(16) 0.16484(16) 0.28209(15) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.68352(17) 0.23039(19) 0.06612(16) 0.0201(5) Uani 1 1 d . . . . .
B2 B 0.6082(2) 0.3359(2) 0.13736(19) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.48542(16) 0.52404(16) 0.29694(15) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.71924(18) 0.31907(19) 0.06205(17) 0.0224(6) Uani 1 1 d . . . . .
B3 B 0.6818(2) 0.3869(2) 0.1059(2) 0.0236(6) Uani 1 1 d . . . . .
C4 C 0.8108(2) 0.3269(2) 0.0634(2) 0.0347(8) Uani 1 1 d . . . . .
H4A H 0.851141 0.301027 0.111331 0.052 Uiso 1 1 calc R U . . .
H4B H 0.825332 0.385786 0.062594 0.052 Uiso 1 1 calc R U . . .
H4C H 0.814671 0.299056 0.017312 0.052 Uiso 1 1 calc R U . . .
B4 B 0.5755(2) 0.2213(2) 0.00869(19) 0.0209(6) Uani 1 1 d . . . . .
H4 H 0.553(2) 0.163(2) -0.019(2) 0.025 Uiso 1 1 d . U . . .
C5 C 0.66277(18) 0.32560(18) 0.43750(16) 0.0192(5) Uani 1 1 d . . . . .
B5 B 0.5263(2) 0.2912(2) 0.05420(19) 0.0209(6) Uani 1 1 d . . . . .
C6 C 0.73634(18) 0.38647(18) 0.48151(16) 0.0203(5) Uani 1 1 d . . . . .
B6 B 0.5690(2) 0.3924(2) 0.04977(19) 0.0215(6) Uani 1 1 d . . . . .
C7 C 0.81498(18) 0.38739(19) 0.46954(16) 0.0211(5) Uani 1 1 d . . . . .
B7 B 0.6406(2) 0.3829(2) 0.0002(2) 0.0247(7) Uani 1 1 d . . . . .
C8 C 0.8809(2) 0.4403(2) 0.51527(18) 0.0267(6) Uani 1 1 d . . . . .
H8 H 0.934028 0.440776 0.507369 0.032 Uiso 1 1 calc R U . . .
B8 B 0.6451(2) 0.2779(2) -0.02449(19) 0.0244(7) Uani 1 1 d . . . . .
H8A H 0.665(2) 0.256(2) -0.071(2) 0.029 Uiso 1 1 d . U . . .
C9 C 0.8709(2) 0.4920(2) 0.57185(19) 0.0314(7) Uani 1 1 d . . . . .
H9 H 0.916421 0.527694 0.601943 0.038 Uiso 1 1 calc R U . . .
B9 B 0.5456(2) 0.3217(2) -0.03234(19) 0.0229(6) Uani 1 1 d . . . . .
C10 C 0.7942(2) 0.4911(2) 0.58398(18) 0.0312(7) Uani 1 1 d . . . . .
H10 H 0.786576 0.526140 0.622679 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7277(2) 0.4386(2) 0.53918(18) 0.0260(6) Uani 1 1 d . . . . .
H11 H 0.675156 0.438321 0.548102 0.031 Uiso 1 1 calc R U . . .
C12 C 0.83743(18) 0.33155(19) 0.41361(16) 0.0212(5) Uani 1 1 d . . . . .
H12A H 0.900993 0.326657 0.432753 0.025 Uiso 1 1 calc R U . . .
H12B H 0.814297 0.275512 0.416311 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7827(2) 0.44649(18) 0.31752(17) 0.0236(6) Uani 1 1 d . . . . .
H13A H 0.764576 0.460768 0.261708 0.035 Uiso 1 1 calc R U . . .
H13B H 0.832868 0.480061 0.347991 0.035 Uiso 1 1 calc R U . . .
H13C H 0.735316 0.457651 0.335598 0.035 Uiso 1 1 calc R U . . .
C14 C 0.8740(2) 0.3412(2) 0.29682(19) 0.0281(6) Uani 1 1 d . . . . .
H14A H 0.891138 0.282727 0.305073 0.042 Uiso 1 1 calc R U . . .
H14B H 0.923992 0.376500 0.324020 0.042 Uiso 1 1 calc R U . . .
H14C H 0.852020 0.353680 0.240455 0.042 Uiso 1 1 calc R U . . .
C15 C 0.68764(18) 0.2366(2) 0.47150(16) 0.0218(5) Uani 1 1 d . . . . .
C16 C 0.63858(19) 0.16765(19) 0.43192(18) 0.0234(6) Uani 1 1 d . . . . .
C17 C 0.6604(2) 0.0890(2) 0.4655(2) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.627746 0.042256 0.439151 0.036 Uiso 1 1 calc R U . . .
C18 C 0.7292(2) 0.0776(2) 0.5371(2) 0.0344(8) Uani 1 1 d . . . . .
H18 H 0.742961 0.023615 0.559137 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7766(2) 0.1450(2) 0.5751(2) 0.0322(7) Uani 1 1 d . . . . .
H19 H 0.823324 0.137669 0.623770 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7565(2) 0.2237(2) 0.54289(18) 0.0275(6) Uani 1 1 d . . . . .
H20 H 0.790134 0.269784 0.569702 0.033 Uiso 1 1 calc R U . . .
C21 C 0.55681(19) 0.17559(19) 0.36002(17) 0.0236(6) Uani 1 1 d . . . . .
H21A H 0.515048 0.133866 0.363978 0.028 Uiso 1 1 calc R U . . .
H21B H 0.531761 0.231113 0.360965 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4829(2) 0.1912(2) 0.22140(19) 0.0301(7) Uani 1 1 d . . . . .
H22A H 0.474678 0.250847 0.226618 0.045 Uiso 1 1 calc R U . . .
H22B H 0.435519 0.160486 0.228320 0.045 Uiso 1 1 calc R U . . .
H22C H 0.483619 0.179700 0.169096 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5788(2) 0.0760(2) 0.2692(2) 0.0304(7) Uani 1 1 d . . . . .
H23A H 0.581976 0.068837 0.217163 0.046 Uiso 1 1 calc R U . . .
H23B H 0.530487 0.043594 0.272204 0.046 Uiso 1 1 calc R U . . .
H23C H 0.632683 0.056755 0.309612 0.046 Uiso 1 1 calc R U . . .
C24 C 0.57791(18) 0.35232(18) 0.44715(16) 0.0199(5) Uani 1 1 d . . . . .
C25 C 0.52780(18) 0.41996(19) 0.40574(17) 0.0214(5) Uani 1 1 d . . . . .
C26 C 0.4504(2) 0.4380(2) 0.41565(19) 0.0266(6) Uani 1 1 d . . . . .
H26 H 0.415640 0.482490 0.386734 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4229(2) 0.3926(2) 0.4666(2) 0.0298(7) Uani 1 1 d . . . . .
H27 H 0.369475 0.405067 0.471432 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4739(2) 0.3295(2) 0.5100(2) 0.0305(7) Uani 1 1 d . . . . .
H28 H 0.456998 0.299629 0.546648 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5500(2) 0.3096(2) 0.50010(18) 0.0259(6) Uani 1 1 d . . . . .
H29 H 0.584464 0.265621 0.530223 0.031 Uiso 1 1 calc R U . . .
C30 C 0.55677(19) 0.4785(2) 0.35499(18) 0.0238(6) Uani 1 1 d . . . . .
H30A H 0.598390 0.518881 0.389461 0.029 Uiso 1 1 calc R U . . .
H30B H 0.587028 0.445936 0.327170 0.029 Uiso 1 1 calc R U . . .
C31 C 0.4350(2) 0.4692(2) 0.2334(2) 0.0380(8) Uani 1 1 d . . . . .
H31A H 0.471029 0.449287 0.205255 0.057 Uiso 1 1 calc R U . . .
H31B H 0.385500 0.499673 0.197025 0.057 Uiso 1 1 calc R U . . .
H31C H 0.414515 0.421793 0.255199 0.057 Uiso 1 1 calc R U . . .
C32 C 0.5192(2) 0.5922(2) 0.2646(2) 0.0390(8) Uani 1 1 d . . . . .
H32A H 0.548927 0.631838 0.306426 0.059 Uiso 1 1 calc R U . . .
H32B H 0.471526 0.620209 0.223474 0.059 Uiso 1 1 calc R U . . .
H32C H 0.559794 0.570364 0.242051 0.059 Uiso 1 1 calc R U . . .
K1 K 0.86999(4) 0.07896(4) 0.45848(4) 0.02553(13) Uani 1 1 d . . . . .
O1S O 0.2972(5) 0.1740(5) 0.2717(6) 0.0507(12) Uani 0.25 1 d G U P A -1
C4S C 0.3183(5) 0.2563(6) 0.3030(7) 0.0507(12) Uani 0.25 1 d G . P A -1
H4SA H 0.351712 0.285988 0.276363 0.061 Uiso 0.25 1 calc R U P A -1
H4SB H 0.353122 0.253976 0.360003 0.061 Uiso 0.25 1 calc R U P A -1
C3S C 0.2339(7) 0.3000(6) 0.2886(8) 0.0507(12) Uani 0.25 1 d G . P A -1
H3SA H 0.218534 0.297845 0.335856 0.061 Uiso 0.25 1 calc R U P A -1
H3SB H 0.236774 0.358772 0.273899 0.061 Uiso 0.25 1 calc R U P A -1
C2S C 0.1707(5) 0.2526(7) 0.2224(7) 0.0507(12) Uani 0.25 1 d G . P A -1
H2SA H 0.170201 0.272306 0.171016 0.061 Uiso 0.25 1 calc R U P A -1
H2SB H 0.111830 0.256673 0.223027 0.061 Uiso 0.25 1 calc R U P A -1
C1S C 0.2055(6) 0.1652(6) 0.2397(7) 0.0507(12) Uani 0.25 1 d G . P A -1
H1SA H 0.184931 0.138021 0.278007 0.061 Uiso 0.25 1 calc R U P A -1
H1SB H 0.187019 0.131576 0.191005 0.061 Uiso 0.25 1 calc R U P A -1
O2S O 0.5552(5) -0.0025(7) 0.5671(5) 0.0507(12) Uani 0.25 1 d G . P B -1
C8S C 0.5054(8) 0.0723(6) 0.5451(7) 0.0507(12) Uani 0.25 1 d G . P B -1
H8SA H 0.543062 0.120026 0.545738 0.061 Uiso 0.25 1 calc R U P B -1
H8SB H 0.475935 0.083880 0.581992 0.061 Uiso 0.25 1 calc R U P B -1
C7S C 0.4402(6) 0.0585(8) 0.4632(7) 0.0507(12) Uani 0.25 1 d G . P B -1
H7SA H 0.383943 0.041183 0.464674 0.061 Uiso 0.25 1 calc R U P B -1
H7SB H 0.432043 0.109510 0.431119 0.061 Uiso 0.25 1 calc R U P B -1
C6S C 0.4790(8) -0.0091(9) 0.4314(5) 0.0507(12) Uani 0.25 1 d G . P B -1
H6SA H 0.520433 0.013280 0.409313 0.061 Uiso 0.25 1 calc R U P B -1
H6SB H 0.434121 -0.041506 0.390540 0.061 Uiso 0.25 1 calc R U P B -1
C5S C 0.5239(7) -0.0607(6) 0.5039(7) 0.0507(12) Uani 0.25 1 d G . P B -1
H5SA H 0.483084 -0.100190 0.513076 0.061 Uiso 0.25 1 calc R U P B -1
H5SB H 0.572114 -0.092496 0.498428 0.061 Uiso 0.25 1 calc R U P B -1
H2 H 0.588(3) 0.357(3) 0.183(3) 0.061 Uiso 1 1 d . U . . .
H3 H 0.722(3) 0.443(3) 0.130(3) 0.061 Uiso 1 1 d . U . . .
H7 H 0.654(3) 0.429(3) -0.037(3) 0.061 Uiso 1 1 d . U . . .
H5 H 0.460(2) 0.278(2) 0.054(2) 0.025(9) Uiso 1 1 d . . . . .
H9A H 0.493(2) 0.333(2) -0.088(2) 0.029 Uiso 1 1 d . U . . .
H6 H 0.532(2) 0.448(2) 0.049(2) 0.029 Uiso 1 1 d . U . . .
H1 H 0.611(2) 0.176(2) 0.148(2) 0.028(9) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
K K 0.2009 0.2494 '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
Cl1 Dy1 B1 90.66(7) . . ?
Cl1 Dy1 H2 148.9(12) . . ?
Cl1 Dy1 H1 77.6(8) . . ?
O1 Dy1 Cl1 123.49(6) . . ?
O1 Dy1 N1 77.95(8) . . ?
O1 Dy1 B1 143.34(8) . . ?
O1 Dy1 N2 79.66(8) . . ?
O1 Dy1 B2 111.81(9) . . ?
O1 Dy1 H2 87.6(12) . . ?
O1 Dy1 H1 141.3(8) . . ?
N1 Dy1 Cl1 88.37(6) . . ?
N1 Dy1 B1 119.80(9) . . ?
N1 Dy1 N2 151.56(8) . . ?
N1 Dy1 B2 99.09(10) . . ?
N1 Dy1 H2 98.4(12) . . ?
N1 Dy1 H1 139.1(8) . . ?
B1 Dy1 H2 59.6(12) . . ?
B1 Dy1 H1 25.0(8) . . ?
N2 Dy1 Cl1 89.54(6) . . ?
N2 Dy1 B1 88.58(9) . . ?
N2 Dy1 H2 97.9(12) . . ?
N2 Dy1 H1 67.5(8) . . ?
B2 Dy1 Cl1 124.49(8) . . ?
B2 Dy1 B1 38.60(10) . . ?
B2 Dy1 N2 105.39(10) . . ?
B2 Dy1 H2 24.5(12) . . ?
B2 Dy1 H1 61.1(8) . . ?
H2 Dy1 H1 77.5(14) . . ?
Dy1 Cl1 K1 118.32(3) . . ?
C5 O1 Dy1 147.85(17) . . ?
C12 N1 Dy1 101.32(16) . . ?
C13 N1 Dy1 113.23(17) . . ?
C13 N1 C12 112.5(2) . . ?
C13 N1 C14 108.5(2) . . ?
C14 N1 Dy1 111.99(18) . . ?
C14 N1 C12 109.1(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Dy1 B1 H1 68.7(18) . . ?
C2 B1 Dy1 120.25(18) . . ?
C2 B1 B2 107.7(3) . . ?
C2 B1 B4 60.63(17) . . ?
C2 B1 B5 106.6(2) . . ?
C2 B1 H1 120.8(18) . . ?
B2 B1 Dy1 65.76(14) . . ?
B2 B1 B4 109.2(2) . . ?
B2 B1 B5 60.42(19) . . ?
B2 B1 H1 125.3(18) . . ?
B4 B1 Dy1 175.0(2) . . ?
B4 B1 B5 59.42(17) . . ?
B4 B1 H1 115.5(18) . . ?
B5 B1 Dy1 116.38(18) . . ?
B5 B1 H1 120.6(18) . . ?
C21 N2 Dy1 110.57(17) . . ?
C22 N2 Dy1 105.96(18) . . ?
C22 N2 C21 106.6(2) . . ?
C23 N2 Dy1 115.55(18) . . ?
C23 N2 C21 109.6(2) . . ?
C23 N2 C22 108.0(3) . . ?
C1 C2 B1 120.4(3) . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 B4 119.1(2) . . ?
C1 C2 B8 116.0(2) . . ?
B1 C2 B4 64.60(18) . . ?
B1 C2 B8 114.9(2) . . ?
C3 C2 B1 110.5(2) . . ?
C3 C2 B4 112.4(2) . . ?
C3 C2 B8 63.88(19) . . ?
B8 C2 B4 61.16(18) . . ?
Dy1 B2 H2 65(3) . . ?
B1 B2 Dy1 75.64(15) . . ?
B1 B2 B5 60.98(19) . . ?
B1 B2 B6 107.6(2) . . ?
B1 B2 H2 126(3) . . ?
B3 B2 Dy1 112.91(19) . . ?
B3 B2 B1 102.6(2) . . ?
B3 B2 B5 108.7(2) . . ?
B3 B2 B6 61.48(19) . . ?
B3 B2 H2 126(3) . . ?
B5 B2 Dy1 124.8(2) . . ?
B5 B2 H2 115(3) . . ?
B6 B2 Dy1 173.8(2) . . ?
B6 B2 B5 61.04(19) . . ?
B6 B2 H2 116(3) . . ?
C31 N3 C30 110.5(3) . . ?
C31 N3 C32 109.2(3) . . ?
C32 N3 C30 109.8(2) . . ?
C2 C3 B3 111.7(2) . . ?
C2 C3 B7 111.5(2) . . ?
C2 C3 B8 62.57(19) . . ?
B3 C3 B7 65.3(2) . . ?
B3 C3 B8 115.8(2) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 B3 120.4(3) . . ?
C4 C3 B7 118.5(3) . . ?
C4 C3 B8 114.7(3) . . ?
B7 C3 B8 61.08(19) . . ?
B2 B3 B6 59.40(19) . . ?
B2 B3 B7 107.7(2) . . ?
B2 B3 K1 115.79(18) . 2_655 ?
B2 B3 H3 130(2) . . ?
C3 B3 B2 107.2(2) . . ?
C3 B3 B6 105.5(2) . . ?
C3 B3 B7 60.3(2) . . ?
C3 B3 K1 123.6(2) . 2_655 ?
C3 B3 H3 117(2) . . ?
B6 B3 B7 58.67(19) . . ?
B6 B3 K1 70.56(16) . 2_655 ?
B6 B3 H3 123(2) . . ?
B7 B3 K1 72.80(16) . 2_655 ?
B7 B3 H3 113(2) . . ?
K1 B3 H3 55(2) 2_655 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
B1 B4 H4 122.0(19) . . ?
C2 B4 B1 54.77(16) . . ?
C2 B4 H4 117.8(19) . . ?
C2 B4 B5 102.7(2) . . ?
C2 B4 B8 59.31(18) . . ?
C2 B4 B9 104.3(2) . . ?
B5 B4 B1 60.32(18) . . ?
B5 B4 H4 130.0(19) . . ?
B5 B4 B9 60.89(19) . . ?
B8 B4 B1 105.2(2) . . ?
B8 B4 H4 116.8(19) . . ?
B8 B4 B5 108.3(2) . . ?
B8 B4 B9 59.87(19) . . ?
B9 B4 B1 107.4(2) . . ?
B9 B4 H4 127.4(19) . . ?
O1 C5 C6 110.3(2) . . ?
O1 C5 C15 107.0(2) . . ?
O1 C5 C24 110.4(2) . . ?
C6 C5 C15 109.4(2) . . ?
C6 C5 C24 110.4(2) . . ?
C24 C5 C15 109.2(2) . . ?
B1 B5 B6 103.9(2) . . ?
B1 B5 B9 106.4(2) . . ?
B1 B5 K1 172.4(2) . 4_565 ?
B1 B5 H5 122.0(18) . . ?
B2 B5 B1 58.61(18) . . ?
B2 B5 B6 58.58(18) . . ?
B2 B5 B9 108.2(2) . . ?
B2 B5 K1 113.92(18) . 4_565 ?
B2 B5 H5 121.7(18) . . ?
B4 B5 B1 60.26(18) . . ?
B4 B5 B2 108.4(2) . . ?
B4 B5 B6 107.2(2) . . ?
B4 B5 B9 59.64(19) . . ?
B4 B5 K1 124.48(18) . 4_565 ?
B4 B5 H5 120.1(18) . . ?
B6 B5 B9 60.53(19) . . ?
B6 B5 K1 69.46(14) . 4_565 ?
B6 B5 H5 125.3(18) . . ?
B9 B5 K1 73.91(15) . 4_565 ?
B9 B5 H5 122.8(18) . . ?
K1 B5 H5 62.1(18) 4_565 . ?
C7 C6 C5 122.2(2) . . ?
C11 C6 C5 119.4(3) . . ?
C11 C6 C7 118.3(3) . . ?
B2 B6 B3 59.12(19) . . ?
B2 B6 B5 60.38(19) . . ?
B2 B6 B7 109.5(2) . . ?
B2 B6 B9 109.2(2) . . ?
B2 B6 K1 121.83(19) . 4_565 ?
B2 B6 K1 121.00(19) . 2_655 ?
B2 B6 H6 117.4(19) . . ?
B3 B6 B5 106.3(2) . . ?
B3 B6 B9 107.8(2) . . ?
B3 B6 K1 173.9(2) . 4_565 ?
B3 B6 K1 77.68(16) . 2_655 ?
B3 B6 H6 121.0(19) . . ?
B5 B6 B9 59.94(19) . . ?
B5 B6 K1 78.39(15) . 4_565 ?
B5 B6 K1 175.21(19) . 2_655 ?
B5 B6 H6 121.7(19) . . ?
B7 B6 B3 61.15(19) . . ?
B7 B6 B5 107.6(2) . . ?
B7 B6 B9 59.61(19) . . ?
B7 B6 K1 76.51(17) . 2_655 ?
B7 B6 K1 121.64(18) . 4_565 ?
B7 B6 H6 123.6(19) . . ?
B9 B6 K1 77.91(15) . 4_565 ?
B9 B6 K1 121.76(19) . 2_655 ?
B9 B6 H6 124.5(19) . . ?
K1 B6 K1 97.42(9) 4_565 2_655 ?
K1 B6 H6 52.8(19) 4_565 . ?
K1 B6 H6 53.6(19) 2_655 . ?
C6 C7 C12 125.3(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C12 115.5(3) . . ?
C3 B7 B3 54.45(18) . . ?
C3 B7 B6 102.2(2) . . ?
C3 B7 B8 60.02(19) . . ?
C3 B7 B9 105.0(2) . . ?
C3 B7 K1 121.23(19) . 2_655 ?
C3 B7 H7 122(2) . . ?
B3 B7 K1 75.44(17) . 2_655 ?
B3 B7 H7 124(2) . . ?
B6 B7 B3 60.18(19) . . ?
B6 B7 B8 108.5(2) . . ?
B6 B7 B9 61.69(19) . . ?
B6 B7 K1 71.98(16) . 2_655 ?
B6 B7 H7 127(2) . . ?
B8 B7 B3 105.9(2) . . ?
B8 B7 B9 59.8(2) . . ?
B8 B7 K1 178.6(2) . 2_655 ?
B8 B7 H7 117(2) . . ?
B9 B7 B3 108.6(2) . . ?
B9 B7 K1 119.76(19) . 2_655 ?
B9 B7 H7 122(2) . . ?
K1 B7 H7 62(2) 2_655 . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C2 B8 C3 53.55(17) . . ?
C2 B8 B4 59.53(18) . . ?
C2 B8 B7 102.4(2) . . ?
C2 B8 H8A 120(2) . . ?
C2 B8 B9 105.1(2) . . ?
C3 B8 B4 102.8(2) . . ?
C3 B8 B7 58.90(19) . . ?
C3 B8 H8A 121(2) . . ?
C3 B8 B9 104.6(2) . . ?
B4 B8 B7 108.3(2) . . ?
B4 B8 H8A 123(2) . . ?
B4 B8 B9 60.71(19) . . ?
B7 B8 H8A 124.7(19) . . ?
B7 B8 B9 60.5(2) . . ?
B9 B8 H8A 128(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
B4 B9 B5 59.47(18) . . ?
B4 B9 B6 106.3(2) . . ?
B4 B9 K1 124.76(19) . 4_565 ?
B4 B9 H9A 124(2) . . ?
B5 B9 B6 59.54(19) . . ?
B5 B9 K1 74.40(15) . 4_565 ?
B5 B9 H9A 121.3(19) . . ?
B6 B9 K1 69.56(15) . 4_565 ?
B6 B9 H9A 121.1(19) . . ?
B7 B9 B4 106.7(2) . . ?
B7 B9 B5 106.6(2) . . ?
B7 B9 B6 58.70(19) . . ?
B7 B9 K1 114.65(19) . 4_565 ?
B7 B9 H9A 122.4(19) . . ?
B8 B9 B4 59.42(19) . . ?
B8 B9 B5 106.8(2) . . ?
B8 B9 B6 106.1(2) . . ?
B8 B9 B7 59.7(2) . . ?
B8 B9 K1 174.4(2) . 4_565 ?
B8 B9 H9A 124.3(19) . . ?
K1 B9 H9A 57.6(19) 4_565 . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.1 . . ?
C10 C11 C6 121.8(3) . . ?
C10 C11 H11 119.1 . . ?
N1 C12 C7 117.1(2) . . ?
N1 C12 H12A 108.0 . . ?
N1 C12 H12B 108.0 . . ?
C7 C12 H12A 108.0 . . ?
C7 C12 H12B 108.0 . . ?
H12A C12 H12B 107.3 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C5 120.1(3) . . ?
C20 C15 C5 121.0(3) . . ?
C20 C15 C16 118.9(3) . . ?
C15 C16 C21 123.2(3) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C21 117.7(3) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 K1 93.6(2) . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 K1 80.8(2) . . ?
K1 C18 H18 95.5 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 K1 74.6(2) . . ?
C20 C19 H19 119.9 . . ?
C20 C19 K1 96.8(2) . . ?
K1 C19 H19 98.5 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
N2 C21 C16 116.3(2) . . ?
N2 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
C16 C21 H21A 108.2 . . ?
C16 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C5 122.5(2) . . ?
C29 C24 C5 119.6(3) . . ?
C29 C24 C25 117.9(3) . . ?
C24 C25 C30 123.1(2) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C30 117.9(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 118.9 . . ?
C28 C29 C24 122.1(3) . . ?
C28 C29 H29 118.9 . . ?
N3 C30 C25 113.3(2) . . ?
N3 C30 H30A 108.9 . . ?
N3 C30 H30B 108.9 . . ?
C25 C30 H30A 108.9 . . ?
C25 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
N3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 K1 B3 89.55(6) . 2_645 ?
Cl1 K1 B5 107.92(6) . 4_666 ?
Cl1 K1 B6 119.79(7) . 4_666 ?
Cl1 K1 B6 108.00(6) . 2_645 ?
Cl1 K1 B7 120.88(7) . 2_645 ?
Cl1 K1 B9 88.10(6) . 4_666 ?
Cl1 K1 C18 107.86(7) . . ?
Cl1 K1 C19 112.93(6) . . ?
Cl1 K1 K1 122.37(3) . 3_756 ?
B3 K1 K1 72.67(6) 2_645 3_756 ?
B5 K1 B3 146.42(9) 4_666 2_645 ?
B5 K1 K1 73.76(6) 4_666 3_756 ?
B6 K1 B3 31.76(8) 2_645 2_645 ?
B6 K1 B3 114.27(9) 4_666 2_645 ?
B6 K1 B5 114.70(8) 2_645 4_666 ?
B6 K1 B5 32.15(9) 4_666 4_666 ?
B6 K1 B6 82.58(9) 4_666 2_645 ?
B6 K1 B7 31.51(9) 2_645 2_645 ?
B6 K1 B7 98.96(9) 4_666 2_645 ?
B6 K1 B9 99.54(9) 2_645 4_666 ?
B6 K1 B9 32.53(9) 4_666 4_666 ?
B6 K1 C18 124.87(10) 4_666 . ?
B6 K1 C19 125.24(9) 2_645 . ?
B6 K1 C19 105.72(9) 4_666 . ?
B6 K1 K1 40.95(6) 2_645 3_756 ?
B6 K1 K1 41.63(6) 4_666 3_756 ?
B7 K1 B3 31.77(8) 2_645 2_645 ?
B7 K1 B5 126.14(9) 2_645 4_666 ?
B7 K1 B9 125.58(9) 2_645 4_666 ?
B7 K1 K1 62.08(6) 2_645 3_756 ?
B9 K1 B3 125.66(9) 4_666 2_645 ?
B9 K1 B5 31.69(8) 4_666 4_666 ?
B9 K1 K1 63.50(6) 4_666 3_756 ?
C18 K1 B3 90.88(9) . 2_645 ?
C18 K1 B5 109.66(10) . 4_666 ?
C18 K1 B6 108.49(9) . 2_645 ?
C18 K1 B7 77.03(9) . 2_645 ?
C18 K1 B9 140.80(10) . 4_666 ?
C18 K1 C19 24.59(10) . . ?
C18 K1 K1 126.18(7) . 3_756 ?
C19 K1 B3 114.45(9) . 2_645 ?
C19 K1 B5 85.48(9) . 4_666 ?
C19 K1 B7 94.78(9) . 2_645 ?
C19 K1 B9 116.25(9) . 4_666 ?
C19 K1 K1 124.44(6) . 3_756 ?
C1S O1S C4S 108.8 . . ?
O1S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
O1S C4S C3S 106.6 . . ?
H4SA C4S H4SB 108.6 . . ?
C3S C4S H4SA 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
C4S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
C2S C3S C4S 103.8 . . ?
C2S C3S H3SA 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
C3S C2S H2SA 111.4 . . ?
C3S C2S H2SB 111.4 . . ?
C3S C2S C1S 101.8 . . ?
H2SA C2S H2SB 109.3 . . ?
C1S C2S H2SA 111.4 . . ?
C1S C2S H2SB 111.4 . . ?
O1S C1S C2S 105.3 . . ?
O1S C1S H1SA 110.7 . . ?
O1S C1S H1SB 110.7 . . ?
C2S C1S H1SA 110.7 . . ?
C2S C1S H1SB 110.7 . . ?
H1SA C1S H1SB 108.8 . . ?
C5S O2S C8S 108.8 . . ?
O2S C8S H8SA 110.4 . . ?
O2S C8S H8SB 110.4 . . ?
O2S C8S C7S 106.6 . . ?
H8SA C8S H8SB 108.6 . . ?
C7S C8S H8SA 110.4 . . ?
C7S C8S H8SB 110.4 . . ?
C8S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
C6S C7S C8S 103.8 . . ?
C6S C7S H7SA 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
C7S C6S H6SA 111.4 . . ?
C7S C6S H6SB 111.4 . . ?
C7S C6S C5S 101.8 . . ?
H6SA C6S H6SB 109.3 . . ?
C5S C6S H6SA 111.4 . . ?
C5S C6S H6SB 111.4 . . ?
O2S C5S C6S 105.3 . . ?
O2S C5S H5SA 110.7 . . ?
O2S C5S H5SB 110.7 . . ?
C6S C5S H5SA 110.7 . . ?
C6S C5S H5SB 110.7 . . ?
H5SA C5S H5SB 108.8 . . ?
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 Cl1 2.5819(7) . ?
Dy1 O1 2.0615(18) . ?
Dy1 N1 2.485(2) . ?
Dy1 B1 2.713(3) . ?
Dy1 N2 2.554(2) . ?
Dy1 B2 2.553(3) . ?
Dy1 H2 2.31(5) . ?
Dy1 H1 2.53(4) . ?
Cl1 K1 2.9710(10) . ?
O1 C5 1.406(3) . ?
N1 C12 1.509(4) . ?
N1 C13 1.478(4) . ?
N1 C14 1.482(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.521(4) . ?
B1 C2 1.617(4) . ?
B1 B2 1.747(5) . ?
B1 B4 1.788(4) . ?
B1 B5 1.789(4) . ?
B1 H1 1.15(4) . ?
N2 C21 1.499(4) . ?
N2 C22 1.481(4) . ?
N2 C23 1.479(4) . ?
C2 C3 1.560(4) . ?
C2 B4 1.725(4) . ?
C2 B8 1.721(4) . ?
B2 B3 1.742(5) . ?
B2 B5 1.780(5) . ?
B2 B6 1.747(5) . ?
B2 H2 1.06(5) . ?
N3 C30 1.467(4) . ?
N3 C31 1.455(4) . ?
N3 C32 1.456(4) . ?
C3 B3 1.613(5) . ?
C3 C4 1.524(4) . ?
C3 B7 1.721(5) . ?
C3 B8 1.741(4) . ?
B3 B6 1.783(5) . ?
B3 B7 1.800(5) . ?
B3 K1 3.310(4) 2_655 ?
B3 H3 1.11(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
B4 H4 1.07(4) . ?
B4 B5 1.773(5) . ?
B4 B8 1.753(5) . ?
B4 B9 1.776(5) . ?
C5 C6 1.545(4) . ?
C5 C15 1.557(4) . ?
C5 C24 1.552(4) . ?
B5 B6 1.791(5) . ?
B5 B9 1.799(5) . ?
B5 K1 3.298(3) 4_565 ?
B5 H5 1.13(3) . ?
C6 C7 1.409(4) . ?
C6 C11 1.398(4) . ?
B6 B7 1.756(5) . ?
B6 B9 1.809(5) . ?
B6 K1 3.152(3) 4_565 ?
B6 K1 3.195(4) 2_655 ?
B6 H6 1.09(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.511(4) . ?
B7 B8 1.760(5) . ?
B7 B9 1.773(5) . ?
B7 K1 3.267(4) 2_655 ?
B7 H7 1.10(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(5) . ?
B8 H8A 1.08(4) . ?
B8 B9 1.761(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
B9 K1 3.289(4) 4_565 ?
B9 H9A 1.09(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.410(4) . ?
C15 C20 1.401(4) . ?
C16 C17 1.395(4) . ?
C16 C21 1.512(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C18 K1 3.178(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C19 K1 3.254(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.412(4) . ?
C24 C29 1.401(4) . ?
C25 C26 1.401(4) . ?
C25 C30 1.523(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
K1 K1 4.7690(13) 3_756 ?
O1S C4S 1.4352 . ?
O1S C1S 1.4295 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C3S 1.5077 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.4896 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.5114 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O2S C8S 1.4351 . ?
O2S C5S 1.4294 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C7S 1.5076 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C6S 1.4897 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C5S 1.5106 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
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 C5 C6 93.6(4) . . . . ?
Dy1 O1 C5 C15 -25.4(4) . . . . ?
Dy1 O1 C5 C24 -144.2(3) . . . . ?
Dy1 N1 C12 C7 -102.1(2) . . . . ?
Dy1 B1 C2 C1 75.4(3) . . . . ?
Dy1 B1 C2 C3 -68.5(3) . . . . ?
Dy1 B1 C2 B4 -174.3(2) . . . . ?
Dy1 B1 C2 B8 -138.3(2) . . . . ?
Dy1 B1 B2 B3 110.8(2) . . . . ?
Dy1 B1 B2 B5 -144.69(18) . . . . ?
Dy1 B1 B2 B6 174.5(2) . . . . ?
Dy1 B1 B5 B2 36.04(19) . . . . ?
Dy1 B1 B5 B4 176.9(2) . . . . ?
Dy1 B1 B5 B6 74.8(2) . . . . ?
Dy1 B1 B5 B9 137.7(2) . . . . ?
Dy1 N2 C21 C16 -54.4(3) . . . . ?
Dy1 B2 B3 C3 84.7(2) . . . . ?
Dy1 B2 B3 B6 -177.1(2) . . . . ?
Dy1 B2 B3 B7 148.3(2) . . . . ?
Dy1 B2 B3 K1 -132.74(13) . . . 2_655 ?
Dy1 B2 B5 B1 -43.0(2) . . . . ?
Dy1 B2 B5 B4 -78.3(3) . . . . ?
Dy1 B2 B5 B6 -177.6(3) . . . . ?
Dy1 B2 B5 B9 -141.5(2) . . . . ?
Dy1 B2 B5 K1 138.48(15) . . . 4_565 ?
O1 C5 C6 C7 -44.3(3) . . . . ?
O1 C5 C6 C11 140.2(3) . . . . ?
O1 C5 C15 C16 -48.8(3) . . . . ?
O1 C5 C15 C20 133.7(3) . . . . ?
O1 C5 C24 C25 -46.7(4) . . . . ?
O1 C5 C24 C29 134.9(3) . . . . ?
C1 C2 C3 B3 -144.4(3) . . . . ?
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 B7 144.6(3) . . . . ?
C1 C2 C3 B8 106.8(3) . . . . ?
C1 C2 B4 B1 112.1(3) . . . . ?
C1 C2 B4 B5 150.7(3) . . . . ?
C1 C2 B4 B8 -105.4(3) . . . . ?
C1 C2 B4 B9 -146.5(3) . . . . ?
C1 C2 B8 C3 -110.6(3) . . . . ?
C1 C2 B8 B4 110.5(3) . . . . ?
C1 C2 B8 B7 -145.4(3) . . . . ?
C1 C2 B8 B9 152.2(3) . . . . ?
B1 C2 C3 B3 0.2(3) . . . . ?
B1 C2 C3 C4 146.7(3) . . . . ?
B1 C2 C3 B7 -70.7(3) . . . . ?
B1 C2 C3 B8 -108.5(2) . . . . ?
B1 C2 B4 B5 38.6(2) . . . . ?
B1 C2 B4 B8 142.5(3) . . . . ?
B1 C2 B4 B9 101.4(2) . . . . ?
B1 C2 B8 C3 101.6(3) . . . . ?
B1 C2 B8 B4 -37.3(2) . . . . ?
B1 C2 B8 B7 66.8(3) . . . . ?
B1 C2 B8 B9 4.4(3) . . . . ?
B1 B2 B3 C3 5.2(3) . . . . ?
B1 B2 B3 B6 103.4(2) . . . . ?
B1 B2 B3 B7 68.7(3) . . . . ?
B1 B2 B3 K1 147.71(17) . . . 2_655 ?
B1 B2 B5 B4 -35.3(2) . . . . ?
B1 B2 B5 B6 -134.6(2) . . . . ?
B1 B2 B5 B9 -98.5(2) . . . . ?
B1 B2 B5 K1 -178.5(2) . . . 4_565 ?
B1 B2 B6 B3 -95.0(3) . . . . ?
B1 B2 B6 B5 40.8(2) . . . . ?
B1 B2 B6 B7 -58.9(3) . . . . ?
B1 B2 B6 B9 4.6(3) . . . . ?
B1 B2 B6 K1 92.1(2) . . . 4_565 ?
B1 B2 B6 K1 -144.55(19) . . . 2_655 ?
B1 B4 B5 B2 34.6(2) . . . . ?
B1 B4 B5 B6 96.5(2) . . . . ?
B1 B4 B5 B9 135.4(2) . . . . ?
B1 B4 B5 K1 173.0(2) . . . 4_565 ?
B1 B4 B8 C2 31.0(2) . . . . ?
B1 B4 B8 C3 -1.8(3) . . . . ?
B1 B4 B8 B7 -62.9(3) . . . . ?
B1 B4 B8 B9 -101.6(2) . . . . ?
B1 B4 B9 B5 -39.8(2) . . . . ?
B1 B4 B9 B6 -1.5(3) . . . . ?
B1 B4 B9 B7 59.9(3) . . . . ?
B1 B4 B9 B8 97.8(2) . . . . ?
B1 B4 B9 K1 -77.7(3) . . . 4_565 ?
B1 B5 B6 B2 -38.7(2) . . . . ?
B1 B5 B6 B3 -0.2(3) . . . . ?
B1 B5 B6 B7 64.1(3) . . . . ?
B1 B5 B6 B9 101.2(2) . . . . ?
B1 B5 B6 K1 -176.16(18) . . . 4_565 ?
B1 B5 B9 B4 39.5(2) . . . . ?
B1 B5 B9 B6 -97.0(2) . . . . ?
B1 B5 B9 B7 -60.5(3) . . . . ?
B1 B5 B9 B8 2.2(3) . . . . ?
B1 B5 B9 K1 -172.1(2) . . . 4_565 ?
C2 B1 B2 Dy1 -115.87(19) . . . . ?
C2 B1 B2 B3 -5.1(3) . . . . ?
C2 B1 B2 B5 99.4(2) . . . . ?
C2 B1 B2 B6 58.6(3) . . . . ?
C2 B1 B4 B5 -135.5(3) . . . . ?
C2 B1 B4 B8 -32.8(2) . . . . ?
C2 B1 B4 B9 -95.5(2) . . . . ?
C2 B1 B5 B2 -101.2(3) . . . . ?
C2 B1 B5 B4 39.6(2) . . . . ?
C2 B1 B5 B6 -62.5(3) . . . . ?
C2 B1 B5 B9 0.4(3) . . . . ?
C2 C3 B3 B2 -3.6(3) . . . . ?
C2 C3 B3 B6 -65.8(3) . . . . ?
C2 C3 B3 B7 -104.5(3) . . . . ?
C2 C3 B3 K1 -142.5(2) . . . 2_655 ?
C2 C3 B7 B3 104.9(3) . . . . ?
C2 C3 B7 B6 66.1(3) . . . . ?
C2 C3 B7 B8 -38.4(2) . . . . ?
C2 C3 B7 B9 2.5(3) . . . . ?
C2 C3 B7 K1 142.27(19) . . . 2_655 ?
C2 C3 B8 B4 35.5(2) . . . . ?
C2 C3 B8 B7 139.3(2) . . . . ?
C2 C3 B8 B9 98.2(2) . . . . ?
C2 B4 B5 B1 -35.9(2) . . . . ?
C2 B4 B5 B2 -1.3(3) . . . . ?
C2 B4 B5 B6 60.5(3) . . . . ?
C2 B4 B5 B9 99.4(2) . . . . ?
C2 B4 B5 K1 137.06(19) . . . 4_565 ?
C2 B4 B8 C3 -32.8(2) . . . . ?
C2 B4 B8 B7 -93.9(2) . . . . ?
C2 B4 B8 B9 -132.6(2) . . . . ?
C2 B4 B9 B5 -96.8(2) . . . . ?
C2 B4 B9 B6 -58.6(3) . . . . ?
C2 B4 B9 B7 2.9(3) . . . . ?
C2 B4 B9 B8 40.8(2) . . . . ?
C2 B4 B9 K1 -134.70(19) . . . 4_565 ?
C2 B8 B9 B4 -41.1(2) . . . . ?
C2 B8 B9 B5 -3.8(3) . . . . ?
C2 B8 B9 B6 58.6(3) . . . . ?
C2 B8 B9 B7 96.0(2) . . . . ?
B2 B1 C2 C1 147.2(3) . . . . ?
B2 B1 C2 C3 3.3(3) . . . . ?
B2 B1 C2 B4 -102.5(2) . . . . ?
B2 B1 C2 B8 -66.5(3) . . . . ?
B2 B1 B4 C2 99.9(3) . . . . ?
B2 B1 B4 B5 -35.6(2) . . . . ?
B2 B1 B4 B8 67.1(3) . . . . ?
B2 B1 B4 B9 4.5(3) . . . . ?
B2 B1 B5 B4 140.8(2) . . . . ?
B2 B1 B5 B6 38.7(2) . . . . ?
B2 B1 B5 B9 101.6(3) . . . . ?
B2 B3 B6 B5 -39.2(2) . . . . ?
B2 B3 B6 B7 -140.6(3) . . . . ?
B2 B3 B6 B9 -102.1(3) . . . . ?
B2 B3 B6 K1 138.14(18) . . . 2_655 ?
B2 B3 B7 C3 -100.1(3) . . . . ?
B2 B3 B7 B6 35.0(2) . . . . ?
B2 B3 B7 B8 -67.6(3) . . . . ?
B2 B3 B7 B9 -4.7(3) . . . . ?
B2 B3 B7 K1 112.3(2) . . . 2_655 ?
B2 B5 B6 B3 38.6(2) . . . . ?
B2 B5 B6 B7 102.8(2) . . . . ?
B2 B5 B6 B9 140.0(2) . . . . ?
B2 B5 B6 K1 -137.41(18) . . . 4_565 ?
B2 B5 B9 B4 101.1(2) . . . . ?
B2 B5 B9 B6 -35.3(2) . . . . ?
B2 B5 B9 B7 1.2(3) . . . . ?
B2 B5 B9 B8 63.8(3) . . . . ?
B2 B5 B9 K1 -110.4(2) . . . 4_565 ?
B2 B6 B7 C3 0.7(3) . . . . ?
B2 B6 B7 B3 -35.3(2) . . . . ?
B2 B6 B7 B8 62.9(3) . . . . ?
B2 B6 B7 B9 101.3(3) . . . . ?
B2 B6 B7 K1 -118.5(2) . . . 2_655 ?
B2 B6 B9 B4 -1.9(3) . . . . ?
B2 B6 B9 B5 36.3(2) . . . . ?
B2 B6 B9 B7 -101.9(3) . . . . ?
B2 B6 B9 B8 -64.0(3) . . . . ?
B2 B6 B9 K1 119.8(2) . . . 4_565 ?
C3 C2 B4 B1 -102.9(3) . . . . ?
C3 C2 B4 B5 -64.3(3) . . . . ?
C3 C2 B4 B8 39.6(2) . . . . ?
C3 C2 B4 B9 -1.5(3) . . . . ?
C3 C2 B8 B4 -138.9(2) . . . . ?
C3 C2 B8 B7 -34.9(2) . . . . ?
C3 C2 B8 B9 -97.2(2) . . . . ?
C3 B3 B6 B2 101.1(3) . . . . ?
C3 B3 B6 B5 62.0(3) . . . . ?
C3 B3 B6 B7 -39.5(2) . . . . ?
C3 B3 B6 B9 -1.0(3) . . . . ?
C3 B3 B6 K1 -120.7(2) . . . 2_655 ?
C3 B3 B7 B6 135.1(3) . . . . ?
C3 B3 B7 B8 32.5(2) . . . . ?
C3 B3 B7 B9 95.5(3) . . . . ?
C3 B3 B7 K1 -147.57(19) . . . 2_655 ?
C3 B7 B8 C2 32.47(19) . . . . ?
C3 B7 B8 B4 94.2(2) . . . . ?
C3 B7 B8 B9 132.9(2) . . . . ?
C3 B7 B9 B4 -3.3(3) . . . . ?
C3 B7 B9 B5 59.1(3) . . . . ?
C3 B7 B9 B6 96.0(2) . . . . ?
C3 B7 B9 B8 -41.0(2) . . . . ?
C3 B7 B9 K1 139.17(18) . . . 4_565 ?
C3 B8 B9 B4 -96.7(2) . . . . ?
C3 B8 B9 B5 -59.3(3) . . . . ?
C3 B8 B9 B6 3.0(3) . . . . ?
C3 B8 B9 B7 40.4(2) . . . . ?
B3 B2 B5 B1 94.3(2) . . . . ?
B3 B2 B5 B4 59.0(3) . . . . ?
B3 B2 B5 B6 -40.3(2) . . . . ?
B3 B2 B5 B9 -4.2(3) . . . . ?
B3 B2 B5 K1 -84.2(2) . . . 4_565 ?
B3 B2 B6 B5 135.8(2) . . . . ?
B3 B2 B6 B7 36.1(2) . . . . ?
B3 B2 B6 B9 99.7(3) . . . . ?
B3 B2 B6 K1 -172.9(2) . . . 4_565 ?
B3 B2 B6 K1 -49.5(2) . . . 2_655 ?
B3 C3 B7 B6 -38.8(2) . . . . ?
B3 C3 B7 B8 -143.3(3) . . . . ?
B3 C3 B7 B9 -102.4(3) . . . . ?
B3 C3 B7 K1 37.4(2) . . . 2_655 ?
B3 C3 B8 C2 -102.3(3) . . . . ?
B3 C3 B8 B4 -66.8(3) . . . . ?
B3 C3 B8 B7 37.1(3) . . . . ?
B3 C3 B8 B9 -4.1(3) . . . . ?
B3 B6 B7 C3 36.0(2) . . . . ?
B3 B6 B7 B8 98.1(3) . . . . ?
B3 B6 B7 B9 136.6(2) . . . . ?
B3 B6 B7 K1 -83.21(16) . . . 2_655 ?
B3 B6 B9 B4 60.8(3) . . . . ?
B3 B6 B9 B5 99.0(2) . . . . ?
B3 B6 B9 B7 -39.2(2) . . . . ?
B3 B6 B9 B8 -1.4(3) . . . . ?
B3 B6 B9 K1 -177.6(2) . . . 4_565 ?
B3 B7 B8 C2 2.1(3) . . . . ?
B3 B7 B8 C3 -30.3(2) . . . . ?
B3 B7 B8 B4 63.8(3) . . . . ?
B3 B7 B8 B9 102.6(3) . . . . ?
B3 B7 B9 B4 -60.2(3) . . . . ?
B3 B7 B9 B5 2.1(3) . . . . ?
B3 B7 B9 B6 39.0(2) . . . . ?
B3 B7 B9 B8 -98.0(3) . . . . ?
B3 B7 B9 K1 82.2(2) . . . 4_565 ?
C4 C3 B3 B2 -149.3(3) . . . . ?
C4 C3 B3 B6 148.5(3) . . . . ?
C4 C3 B3 B7 109.8(3) . . . . ?
C4 C3 B3 K1 71.8(3) . . . 2_655 ?
C4 C3 B7 B3 -112.6(3) . . . . ?
C4 C3 B7 B6 -151.4(3) . . . . ?
C4 C3 B7 B8 104.1(3) . . . . ?
C4 C3 B7 B9 145.0(3) . . . . ?
C4 C3 B7 K1 -75.2(3) . . . 2_655 ?
C4 C3 B8 C2 110.4(3) . . . . ?
C4 C3 B8 B4 145.9(3) . . . . ?
C4 C3 B8 B7 -110.2(3) . . . . ?
C4 C3 B8 B9 -151.4(3) . . . . ?
B4 B1 C2 C1 -110.3(3) . . . . ?
B4 B1 C2 C3 105.8(2) . . . . ?
B4 B1 C2 B8 36.0(2) . . . . ?
B4 B1 B2 Dy1 179.9(2) . . . . ?
B4 B1 B2 B3 -69.4(3) . . . . ?
B4 B1 B2 B5 35.2(2) . . . . ?
B4 B1 B2 B6 -5.6(3) . . . . ?
B4 B1 B5 B2 -140.8(2) . . . . ?
B4 B1 B5 B6 -102.1(2) . . . . ?
B4 B1 B5 B9 -39.2(2) . . . . ?
B4 C2 C3 B3 70.3(3) . . . . ?
B4 C2 C3 C4 -143.2(3) . . . . ?
B4 C2 C3 B7 -0.7(3) . . . . ?
B4 C2 C3 B8 -38.5(2) . . . . ?
B4 C2 B8 C3 138.9(2) . . . . ?
B4 C2 B8 B7 104.1(2) . . . . ?
B4 C2 B8 B9 41.7(2) . . . . ?
B4 B5 B6 B2 -101.5(2) . . . . ?
B4 B5 B6 B3 -62.9(3) . . . . ?
B4 B5 B6 B7 1.3(3) . . . . ?
B4 B5 B6 B9 38.5(2) . . . . ?
B4 B5 B6 K1 121.12(19) . . . 4_565 ?
B4 B5 B9 B6 -136.4(2) . . . . ?
B4 B5 B9 B7 -100.0(3) . . . . ?
B4 B5 B9 B8 -37.3(2) . . . . ?
B4 B5 B9 K1 148.41(17) . . . 4_565 ?
B4 B8 B9 B5 37.3(2) . . . . ?
B4 B8 B9 B6 99.7(2) . . . . ?
B4 B8 B9 B7 137.1(2) . . . . ?
C5 C6 C7 C8 -175.7(3) . . . . ?
C5 C6 C7 C12 0.5(4) . . . . ?
C5 C6 C11 C10 176.1(3) . . . . ?
C5 C15 C16 C17 -177.4(3) . . . . ?
C5 C15 C16 C21 -5.2(4) . . . . ?
C5 C15 C20 C19 177.1(3) . . . . ?
C5 C24 C25 C26 177.6(3) . . . . ?
C5 C24 C25 C30 -6.9(4) . . . . ?
C5 C24 C29 C28 -178.6(3) . . . . ?
B5 B1 C2 C1 -149.3(3) . . . . ?
B5 B1 C2 C3 66.8(3) . . . . ?
B5 B1 C2 B4 -39.0(2) . . . . ?
B5 B1 C2 B8 -3.0(3) . . . . ?
B5 B1 B2 Dy1 144.69(18) . . . . ?
B5 B1 B2 B3 -104.5(2) . . . . ?
B5 B1 B2 B6 -40.8(2) . . . . ?
B5 B1 B4 C2 135.5(3) . . . . ?
B5 B1 B4 B8 102.7(3) . . . . ?
B5 B1 B4 B9 40.0(2) . . . . ?
B5 B2 B3 C3 -58.1(3) . . . . ?
B5 B2 B3 B6 40.1(2) . . . . ?
B5 B2 B3 B7 5.4(3) . . . . ?
B5 B2 B3 K1 84.4(2) . . . 2_655 ?
B5 B2 B6 B3 -135.8(2) . . . . ?
B5 B2 B6 B7 -99.7(3) . . . . ?
B5 B2 B6 B9 -36.1(2) . . . . ?
B5 B2 B6 K1 51.3(2) . . . 4_565 ?
B5 B2 B6 K1 174.7(2) . . . 2_655 ?
B5 B4 B8 C2 94.2(2) . . . . ?
B5 B4 B8 C3 61.4(3) . . . . ?
B5 B4 B8 B7 0.3(3) . . . . ?
B5 B4 B8 B9 -38.3(2) . . . . ?
B5 B4 B9 B6 38.2(2) . . . . ?
B5 B4 B9 B7 99.7(2) . . . . ?
B5 B4 B9 B8 137.6(2) . . . . ?
B5 B4 B9 K1 -37.9(2) . . . 4_565 ?
B5 B6 B7 C3 -63.3(3) . . . . ?
B5 B6 B7 B3 -99.3(2) . . . . ?
B5 B6 B7 B8 -1.2(3) . . . . ?
B5 B6 B7 B9 37.3(2) . . . . ?
B5 B6 B7 K1 177.5(2) . . . 2_655 ?
B5 B6 B9 B4 -38.2(2) . . . . ?
B5 B6 B9 B7 -138.2(2) . . . . ?
B5 B6 B9 B8 -100.3(2) . . . . ?
B5 B6 B9 K1 83.47(15) . . . 4_565 ?
C6 C5 C15 C16 -168.3(2) . . . . ?
C6 C5 C15 C20 14.1(4) . . . . ?
C6 C5 C24 C25 75.5(3) . . . . ?
C6 C5 C24 C29 -102.9(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C12 N1 82.8(4) . . . . ?
B6 B2 B3 C3 -98.2(3) . . . . ?
B6 B2 B3 B7 -34.7(2) . . . . ?
B6 B2 B3 K1 44.33(19) . . . 2_655 ?
B6 B2 B5 B1 134.6(2) . . . . ?
B6 B2 B5 B4 99.3(3) . . . . ?
B6 B2 B5 B9 36.1(2) . . . . ?
B6 B2 B5 K1 -43.89(18) . . . 4_565 ?
B6 B3 B7 C3 -135.1(3) . . . . ?
B6 B3 B7 B8 -102.6(3) . . . . ?
B6 B3 B7 B9 -39.7(2) . . . . ?
B6 B3 B7 K1 77.32(16) . . . 2_655 ?
B6 B5 B9 B4 136.4(2) . . . . ?
B6 B5 B9 B7 36.5(2) . . . . ?
B6 B5 B9 B8 99.1(2) . . . . ?
B6 B5 B9 K1 -75.14(15) . . . 4_565 ?
B6 B7 B8 C2 -61.2(3) . . . . ?
B6 B7 B8 C3 -93.6(2) . . . . ?
B6 B7 B8 B4 0.6(3) . . . . ?
B6 B7 B8 B9 39.3(2) . . . . ?
B6 B7 B9 B4 -99.2(2) . . . . ?
B6 B7 B9 B5 -36.9(2) . . . . ?
B6 B7 B9 B8 -137.0(2) . . . . ?
B6 B7 B9 K1 43.22(19) . . . 4_565 ?
C7 C6 C11 C10 0.4(4) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
B7 C3 B3 B2 100.9(2) . . . . ?
B7 C3 B3 B6 38.7(2) . . . . ?
B7 C3 B3 K1 -38.0(2) . . . 2_655 ?
B7 C3 B8 C2 -139.3(2) . . . . ?
B7 C3 B8 B4 -103.8(2) . . . . ?
B7 C3 B8 B9 -41.2(2) . . . . ?
B7 B3 B6 B2 140.6(3) . . . . ?
B7 B3 B6 B5 101.5(3) . . . . ?
B7 B3 B6 B9 38.5(2) . . . . ?
B7 B3 B6 K1 -81.24(17) . . . 2_655 ?
B7 B6 B9 B4 100.0(2) . . . . ?
B7 B6 B9 B5 138.2(2) . . . . ?
B7 B6 B9 B8 37.8(2) . . . . ?
B7 B6 B9 K1 -138.37(19) . . . 4_565 ?
B7 B8 B9 B4 -137.1(2) . . . . ?
B7 B8 B9 B5 -99.7(3) . . . . ?
B7 B8 B9 B6 -37.4(2) . . . . ?
C8 C7 C12 N1 -100.9(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
B8 C2 C3 B3 108.7(3) . . . . ?
B8 C2 C3 C4 -104.8(3) . . . . ?
B8 C2 C3 B7 37.8(2) . . . . ?
B8 C2 B4 B1 -142.5(3) . . . . ?
B8 C2 B4 B5 -103.9(2) . . . . ?
B8 C2 B4 B9 -41.1(2) . . . . ?
B8 C3 B3 B2 65.4(3) . . . . ?
B8 C3 B3 B6 3.2(3) . . . . ?
B8 C3 B3 B7 -35.5(2) . . . . ?
B8 C3 B3 K1 -73.5(3) . . . 2_655 ?
B8 C3 B7 B3 143.3(3) . . . . ?
B8 C3 B7 B6 104.5(2) . . . . ?
B8 C3 B7 B9 40.9(2) . . . . ?
B8 C3 B7 K1 -179.3(2) . . . 2_655 ?
B8 B4 B5 B1 -97.5(2) . . . . ?
B8 B4 B5 B2 -62.8(3) . . . . ?
B8 B4 B5 B6 -1.0(3) . . . . ?
B8 B4 B5 B9 37.9(2) . . . . ?
B8 B4 B5 K1 75.5(3) . . . 4_565 ?
B8 B4 B9 B5 -137.6(2) . . . . ?
B8 B4 B9 B6 -99.4(2) . . . . ?
B8 B4 B9 B7 -37.9(2) . . . . ?
B8 B4 B9 K1 -175.5(2) . . . 4_565 ?
B8 B7 B9 B4 37.8(2) . . . . ?
B8 B7 B9 B5 100.1(2) . . . . ?
B8 B7 B9 B6 137.0(2) . . . . ?
B8 B7 B9 K1 -179.8(2) . . . 4_565 ?
C9 C10 C11 C6 -0.2(5) . . . . ?
B9 B4 B5 B1 -135.4(2) . . . . ?
B9 B4 B5 B2 -100.7(3) . . . . ?
B9 B4 B5 B6 -38.9(2) . . . . ?
B9 B4 B5 K1 37.6(2) . . . 4_565 ?
B9 B4 B8 C2 132.6(2) . . . . ?
B9 B4 B8 C3 99.8(2) . . . . ?
B9 B4 B8 B7 38.6(2) . . . . ?
B9 B5 B6 B2 -140.0(2) . . . . ?
B9 B5 B6 B3 -101.4(2) . . . . ?
B9 B5 B6 B7 -37.1(2) . . . . ?
B9 B5 B6 K1 82.63(15) . . . 4_565 ?
B9 B6 B7 C3 -100.6(2) . . . . ?
B9 B6 B7 B3 -136.6(2) . . . . ?
B9 B6 B7 B8 -38.5(2) . . . . ?
B9 B6 B7 K1 140.19(18) . . . 2_655 ?
B9 B7 B8 C2 -100.5(2) . . . . ?
B9 B7 B8 C3 -132.9(2) . . . . ?
B9 B7 B8 B4 -38.7(2) . . . . ?
C11 C6 C7 C8 -0.2(4) . . . . ?
C11 C6 C7 C12 176.0(3) . . . . ?
C12 C7 C8 C9 -176.8(3) . . . . ?
C13 N1 C12 C7 19.2(3) . . . . ?
C14 N1 C12 C7 139.7(3) . . . . ?
C15 C5 C6 C7 73.2(3) . . . . ?
C15 C5 C6 C11 -102.3(3) . . . . ?
C15 C5 C24 C25 -164.1(3) . . . . ?
C15 C5 C24 C29 17.4(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C21 N2 97.2(3) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C18 K1 -81.7(3) . . . . ?
C17 C16 C21 N2 -90.5(3) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C17 C18 C19 K1 -89.0(3) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C20 C15 C16 C21 172.4(3) . . . . ?
C21 C16 C17 C18 -172.5(3) . . . . ?
C22 N2 C21 C16 -169.1(3) . . . . ?
C23 N2 C21 C16 74.2(3) . . . . ?
C24 C5 C6 C7 -166.6(3) . . . . ?
C24 C5 C6 C11 18.0(3) . . . . ?
C24 C5 C15 C16 70.7(3) . . . . ?
C24 C5 C15 C20 -106.8(3) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C24 C25 C30 N3 159.5(3) . . . . ?
C25 C24 C29 C28 2.9(5) . . . . ?
C25 C26 C27 C28 1.6(5) . . . . ?
C26 C25 C30 N3 -25.0(4) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C28 C29 C24 0.4(5) . . . . ?
C29 C24 C25 C26 -3.9(4) . . . . ?
C29 C24 C25 C30 171.6(3) . . . . ?
C30 C25 C26 C27 -174.0(3) . . . . ?
C31 N3 C30 C25 -73.3(3) . . . . ?
C32 N3 C30 C25 166.2(3) . . . . ?
K1 B3 B6 B2 -138.14(18) 2_655 . . . ?
K1 B3 B6 B5 -177.3(2) 2_655 . . . ?
K1 B3 B6 B7 81.24(17) 2_655 . . . ?
K1 B3 B6 B9 119.7(2) 2_655 . . . ?
K1 B3 B7 C3 147.57(19) 2_655 . . . ?
K1 B3 B7 B6 -77.32(16) 2_655 . . . ?
K1 B3 B7 B8 -179.9(2) 2_655 . . . ?
K1 B3 B7 B9 -117.0(2) 2_655 . . . ?
K1 B5 B6 B2 137.41(18) 4_565 . . . ?
K1 B5 B6 B3 176.0(2) 4_565 . . . ?
K1 B5 B6 B7 -119.8(2) 4_565 . . . ?
K1 B5 B6 B9 -82.63(15) 4_565 . . . ?
K1 B5 B9 B4 -148.41(17) 4_565 . . . ?
K1 B5 B9 B6 75.14(15) 4_565 . . . ?
K1 B5 B9 B7 111.6(2) 4_565 . . . ?
K1 B5 B9 B8 174.3(2) 4_565 . . . ?
K1 B6 B7 C3 119.18(19) 2_655 . . . ?
K1 B6 B7 C3 -150.36(18) 4_565 . . . ?
K1 B6 B7 B3 83.21(16) 2_655 . . . ?
K1 B6 B7 B3 173.7(2) 4_565 . . . ?
K1 B6 B7 B8 -88.2(3) 4_565 . . . ?
K1 B6 B7 B8 -178.7(2) 2_655 . . . ?
K1 B6 B7 B9 -49.7(2) 4_565 . . . ?
K1 B6 B7 B9 -140.19(18) 2_655 . . . ?
K1 B6 B7 K1 90.47(17) 4_565 . . 2_655 ?
K1 B6 B9 B4 147.04(18) 2_655 . . . ?
K1 B6 B9 B4 -121.7(2) 4_565 . . . ?
K1 B6 B9 B5 -174.8(2) 2_655 . . . ?
K1 B6 B9 B5 -83.47(15) 4_565 . . . ?
K1 B6 B9 B7 138.37(19) 4_565 . . . ?
K1 B6 B9 B7 47.1(2) 2_655 . . . ?
K1 B6 B9 B8 84.9(2) 2_655 . . . ?
K1 B6 B9 B8 176.2(2) 4_565 . . . ?
K1 B6 B9 K1 -91.30(16) 2_655 . . 4_565 ?
K1 B7 B9 B4 -143.76(19) 2_655 . . . ?
K1 B7 B9 B5 -81.4(2) 2_655 . . . ?
K1 B7 B9 B6 -44.54(19) 2_655 . . . ?
K1 B7 B9 B8 178.5(2) 2_655 . . . ?
K1 B7 B9 K1 -1.3(3) 2_655 . . 4_565 ?
K1 C18 C19 C20 88.9(3) . . . . ?
K1 C19 C20 C15 76.5(3) . . . . ?
O1S C4S C3S C2S -22.2 . . . . ?
C4S O1S C1S C2S 22.6 . . . . ?
C4S C3S C2S C1S 34.7 . . . . ?
C3S C2S C1S O1S -35.7 . . . . ?
C1S O1S C4S C3S -0.3 . . . . ?
O2S C8S C7S C6S -22.2 . . . . ?
C8S O2S C5S C6S 22.6 . . . . ?
C8S C7S C6S C5S 34.6 . . . . ?
C7S C6S C5S O2S -35.6 . . . . ?
C5S O2S C8S C7S -0.4 . . . . ?
