#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:52:43 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711776.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_7711776
loop_
_publ_author_name
'Filzah Ghazali, Nurul'
'Vignesh, Kuduva R.'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Junk, Peter Courtney'
'Deacon, Glen B.'
'Turner, David Roger'
_publ_section_title
;
 Efficient synthetic route to heterobimetallic trinuclear complexes
 [Ln-Mn-Ln] and their single molecule magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02616C
_journal_year                    2022
_chemical_formula_moiety
'C36 H20 Cl4 Dy N4 O4, C16 H36 N, C2 H6 O, 2(H2 O)'
_chemical_formula_sum            'C54 H66 Cl4 Dy N5 O7'
_chemical_formula_weight         1201.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual-space
_audit_creation_date             2022-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.599(5)
_cell_length_b                   22.428(5)
_cell_length_c                   22.699(5)
_cell_measurement_reflns_used    19097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      0.946
_cell_volume                     10955(5)
_computing_cell_refinement       'XDS (Kansch, 1993)'
_computing_data_collection       'BluICE (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kansch, 1993)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'double silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128046
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.946
_diffrn_source                   'MX1 Beamline, Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  'Not provided by XDS'
_exptl_absorpt_correction_T_min  'Not provided by XDS'
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         19097
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0653
_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)+(0.0765P)²+74.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13885
_reflns_number_total             19097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02616c2.cif
_cod_data_source_block           dy_sq
_cod_database_code               7711776
_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   0.968
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-C82 = C82-C83A
 1.5 with sigma of 0.02
 C99A-C98A
 1.5 with sigma of 0.02
 C100-C98
 2.5 with sigma of 0.02
 C98A-C99A = C99A-C1C
 1.5 with sigma of 0.02
 C1A-C1B
 1.5 with sigma of 0.02
 H93B-H98A
 2.2 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C103, C104, C1A, C1B, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C99, C100, C99A, C1C, C98A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H82C)=Sof(H82D)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84D)=
 Sof(H84E)=Sof(H84F)=1-FVAR(1)
 Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=
 Sof(H84C)=FVAR(1)
 Sof(H10H)=Sof(H10I)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=1-FVAR(2)
 Sof(H10F)=Sof(H10G)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(C104)=Sof(H10L)=
 Sof(H10M)=Sof(H10N)=FVAR(2)
 Sof(H97C)=Sof(H97D)=Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C1C)=Sof(H1CA)=
 Sof(H1CB)=Sof(H1CC)=Sof(C98A)=Sof(H98C)=Sof(H98D)=1-FVAR(3)
 Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,H77B), C78(H78A,
 H78B), C79(H79A,H79B), C81(H81A,H81B), C82(H82A,H82B), C82(H82C,H82D),
 C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C89(H89A,H89B),
  C90(H90A,H90B), C91(H91A,H91B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,
 H95B), C97(H97A,H97B), C97(H97C,H97D), C98(H98A,H98B), C99(H99A,H99B),
 C101(H10D,H10E), C102(H10H,H10I), C102(H10F,H10G), C103(H10J,H10K), C83A(H83C,
 H83D), C1B(H1BA,H1BB), C99A(H99C,H99D), C98A(H98C,H98D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
 C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C57(H57),
  C58(H58), C59(H59), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68),
 C71(H71), C72(H72)
5.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C80(H80A,H80B,H80C), C84(H84A,H84B,H84C), C88(H88A,H88B,
 H88C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C), C100(H10A,H10B,H10C),
 C104(H10L,H10M,H10N), C84A(H84D,H84E,H84F), C1A(H1AA,H1AB,H1AC), C1C(H1CA,H1CB,
 H1CC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 1.04209(2) 0.85179(2) 0.74909(2) 0.03396(11) Uani 1 1 d . . . . .
Cl1 Cl 0.92913(13) 0.96309(14) 1.00147(14) 0.0712(8) Uani 1 1 d . . . . .
Cl2 Cl 1.15073(18) 0.61924(13) 0.58096(17) 0.0856(10) Uani 1 1 d . . . . .
Cl3 Cl 1.24123(14) 1.09915(13) 0.91037(16) 0.0778(9) Uani 1 1 d . . . . .
Cl4 Cl 0.82629(11) 0.69704(13) 0.48562(11) 0.0610(7) Uani 1 1 d . . . . .
O1 O 1.0187(3) 0.8123(2) 0.8335(3) 0.0396(13) Uani 1 1 d . . . . .
O2 O 1.1150(3) 0.7787(3) 0.7741(2) 0.0403(13) Uani 1 1 d . . . . .
O3 O 1.0802(3) 0.9402(3) 0.7222(3) 0.0421(13) Uani 1 1 d . . . . .
O4 O 0.9577(3) 0.8782(3) 0.6667(3) 0.0446(14) Uani 1 1 d . . . . .
N1 N 0.9878(3) 0.9253(3) 0.8008(3) 0.0410(16) Uani 1 1 d . . . . .
N2 N 1.0759(3) 0.8144(3) 0.6563(3) 0.0429(17) Uani 1 1 d . . . . .
N3 N 1.1262(3) 0.9004(3) 0.8389(3) 0.0372(15) Uani 1 1 d . . . . .
N4 N 0.9744(3) 0.7636(3) 0.6983(3) 0.0356(15) Uani 1 1 d . . . . .
C1 C 0.9980(4) 0.8443(4) 0.8707(4) 0.0390(19) Uani 1 1 d . . . . .
C2 C 0.9810(4) 0.9049(4) 0.8550(4) 0.0373(18) Uani 1 1 d . . . . .
C3 C 0.9731(4) 0.9821(4) 0.7840(5) 0.050(2) Uani 1 1 d . . . . .
H3 H 0.978733 0.995993 0.746536 0.060 Uiso 1 1 calc R . . . .
C4 C 0.9502(5) 1.0212(4) 0.8186(6) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.939250 1.060781 0.804492 0.072 Uiso 1 1 calc R . . . .
C5 C 0.9434(4) 1.0020(5) 0.8749(6) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.928733 1.028733 0.899842 0.076 Uiso 1 1 calc R . . . .
C6 C 0.9582(4) 0.9432(4) 0.8942(4) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.9544(4) 0.9176(4) 0.9510(4) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.9698(4) 0.8604(4) 0.9655(4) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.966817 0.844788 1.003361 0.057 Uiso 1 1 calc R . . . .
C9 C 0.9902(4) 0.8234(4) 0.9261(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 0.999030 0.782793 0.937130 0.053 Uiso 1 1 calc R . . . .
C10 C 1.1243(4) 0.7422(4) 0.7328(4) 0.0402(19) Uani 1 1 d . . . . .
C11 C 1.1042(4) 0.7602(4) 0.6689(4) 0.0386(19) Uani 1 1 d . . . . .
C12 C 1.0567(4) 0.8340(5) 0.5984(4) 0.052(2) Uani 1 1 d . . . . .
H12 H 1.036892 0.871740 0.590132 0.063 Uiso 1 1 calc R . . . .
C13 C 1.0646(5) 0.8008(5) 0.5488(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 1.051503 0.816540 0.508057 0.065 Uiso 1 1 calc R . . . .
C14 C 1.0915(5) 0.7452(5) 0.5599(4) 0.057(3) Uani 1 1 d . . . . .
H14 H 1.096109 0.721889 0.526661 0.068 Uiso 1 1 calc R . . . .
C15 C 1.1121(4) 0.7232(4) 0.6208(4) 0.046(2) Uani 1 1 d . . . . .
C16 C 1.1412(5) 0.6667(4) 0.6383(5) 0.053(3) Uani 1 1 d . . . . .
C17 C 1.1597(5) 0.6496(4) 0.6980(5) 0.057(3) Uani 1 1 d . . . . .
H17 H 1.178571 0.611561 0.708363 0.068 Uiso 1 1 calc R . . . .
C18 C 1.1521(4) 0.6865(4) 0.7462(5) 0.051(2) Uani 1 1 d . . . . .
H18 H 1.166027 0.672916 0.787865 0.061 Uiso 1 1 calc R . . . .
C19 C 1.1143(4) 0.9763(4) 0.7629(4) 0.0408(19) Uani 1 1 d . . . . .
C20 C 1.1418(4) 0.9564(4) 0.8267(4) 0.0372(18) Uani 1 1 d . . . . .
C21 C 1.1500(4) 0.8797(4) 0.8948(4) 0.0409(19) Uani 1 1 d . . . . .
H21 H 1.138218 0.840688 0.903230 0.049 Uiso 1 1 calc R . . . .
C22 C 1.1914(4) 0.9109(5) 0.9427(4) 0.052(2) Uani 1 1 d . . . . .
H22 H 1.208757 0.892814 0.982082 0.063 Uiso 1 1 calc R . . . .
C23 C 1.2067(4) 0.9677(5) 0.9325(4) 0.054(2) Uani 1 1 d . . . . .
H23 H 1.233860 0.990341 0.964953 0.064 Uiso 1 1 calc R . . . .
C24 C 1.1817(4) 0.9927(4) 0.8728(5) 0.045(2) Uani 1 1 d . . . . .
C25 C 1.1934(4) 1.0520(4) 0.8556(5) 0.054(2) Uani 1 1 d . . . . .
C26 C 1.1670(4) 1.0710(4) 0.7966(5) 0.056(3) Uani 1 1 d . . . . .
H26 H 1.175045 1.110564 0.786212 0.068 Uiso 1 1 calc R . . . .
C27 C 1.1287(4) 1.0350(4) 0.7507(5) 0.051(2) Uani 1 1 d . . . . .
H27 H 1.111966 1.050509 0.710058 0.061 Uiso 1 1 calc R . . . .
C28 C 0.9264(4) 0.8387(4) 0.6263(4) 0.0402(19) Uani 1 1 d . . . . .
C29 C 0.9350(4) 0.7769(4) 0.6414(4) 0.0374(18) Uani 1 1 d . . . . .
C30 C 0.9826(4) 0.7066(4) 0.7154(4) 0.0366(18) Uani 1 1 d . . . . .
H30 H 1.009749 0.697194 0.755290 0.044 Uiso 1 1 calc R . . . .
C31 C 0.9527(4) 0.6601(4) 0.6764(4) 0.046(2) Uani 1 1 d . . . . .
H31 H 0.959468 0.620005 0.690442 0.055 Uiso 1 1 calc R . . . .
C32 C 0.9142(4) 0.6717(4) 0.6192(4) 0.044(2) Uani 1 1 d . . . . .
H32 H 0.894685 0.640044 0.592616 0.053 Uiso 1 1 calc R . . . .
C33 C 0.9032(4) 0.7318(4) 0.5992(4) 0.042(2) Uani 1 1 d . . . . .
C34 C 0.8646(4) 0.7500(4) 0.5401(4) 0.045(2) Uani 1 1 d . . . . .
C35 C 0.8567(4) 0.8097(5) 0.5258(4) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.829632 0.820999 0.486409 0.063 Uiso 1 1 calc R . . . .
C36 C 0.8873(4) 0.8547(5) 0.5673(4) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.881494 0.895448 0.555609 0.063 Uiso 1 1 calc R . . . .
Dy2 Dy 0.52113(2) 0.63869(2) 0.22565(2) 0.03831(12) Uani 1 1 d . . . . .
Cl5 Cl 0.30153(13) 0.42601(12) 0.02701(12) 0.0614(6) Uani 1 1 d . . . . .
Cl6 Cl 0.68838(15) 0.38233(13) 0.14742(18) 0.0841(10) Uani 1 1 d . . . . .
Cl7 Cl 0.73458(13) 0.89779(12) 0.29923(16) 0.0723(8) Uani 1 1 d . . . . .
Cl8 Cl 0.47415(17) 0.86101(16) 0.43918(17) 0.0938(11) Uani 1 1 d . . . . .
O5 O 0.4365(3) 0.6435(3) 0.1388(3) 0.0417(13) Uani 1 1 d . . . . .
O6 O 0.5931(3) 0.5692(3) 0.2770(3) 0.0459(14) Uani 1 1 d . . . . .
O7 O 0.5608(3) 0.7089(3) 0.1739(3) 0.0445(14) Uani 1 1 d . . . . .
O8 O 0.4933(3) 0.6332(3) 0.3149(3) 0.0549(17) Uani 1 1 d . . . . .
N5 N 0.4574(3) 0.5425(3) 0.2047(3) 0.0401(16) Uani 1 1 d . . . . .
N6 N 0.5645(3) 0.5745(3) 0.1546(3) 0.0380(15) Uani 1 1 d . . . . .
N7 N 0.6074(3) 0.7044(3) 0.2971(3) 0.0415(17) Uani 1 1 d . . . . .
N8 N 0.4713(3) 0.7353(4) 0.2482(4) 0.0490(19) Uani 1 1 d . . . . .
C37 C 0.4047(4) 0.5960(4) 0.1131(4) 0.0381(19) Uani 1 1 d . . . . .
C38 C 0.4145(4) 0.5413(4) 0.1472(4) 0.0365(18) Uani 1 1 d . . . . .
C39 C 0.4666(4) 0.4940(4) 0.2381(5) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.495814 0.495302 0.278332 0.060 Uiso 1 1 calc R . . . .
C40 C 0.4357(4) 0.4406(5) 0.2179(5) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.442474 0.406792 0.244349 0.067 Uiso 1 1 calc R . . . .
C41 C 0.3956(4) 0.4376(4) 0.1594(5) 0.053(2) Uani 1 1 d . . . . .
H41 H 0.376398 0.400707 0.144177 0.064 Uiso 1 1 calc R . . . .
C42 C 0.3822(4) 0.4878(4) 0.1217(4) 0.0402(19) Uani 1 1 d . . . . .
C43 C 0.3396(4) 0.4917(4) 0.0612(4) 0.045(2) Uani 1 1 d . . . . .
C44 C 0.3277(4) 0.5433(4) 0.0299(4) 0.046(2) Uani 1 1 d . . . . .
H44 H 0.297608 0.544489 -0.009854 0.055 Uiso 1 1 calc R . . . .
C45 C 0.3599(4) 0.5960(4) 0.0557(4) 0.0401(19) Uani 1 1 d . . . . .
H45 H 0.350438 0.632192 0.033010 0.048 Uiso 1 1 calc R . . . .
C46 C 0.6145(4) 0.5262(4) 0.2492(4) 0.044(2) Uani 1 1 d . . . . .
C47 C 0.6008(4) 0.5289(3) 0.1834(4) 0.0365(18) Uani 1 1 d . . . . .
C48 C 0.5505(4) 0.5805(4) 0.0940(4) 0.044(2) Uani 1 1 d . . . . .
H48 H 0.526124 0.613604 0.074313 0.053 Uiso 1 1 calc R . . . .
C49 C 0.5714(5) 0.5381(5) 0.0573(5) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.560815 0.542771 0.013707 0.067 Uiso 1 1 calc R . . . .
C50 C 0.6062(5) 0.4915(4) 0.0859(5) 0.053(2) Uani 1 1 d . . . . .
H50 H 0.619496 0.462730 0.061924 0.063 Uiso 1 1 calc R . . . .
C51 C 0.6231(4) 0.4850(4) 0.1501(5) 0.046(2) Uani 1 1 d . . . . .
C52 C 0.6608(4) 0.4385(4) 0.1850(5) 0.055(2) Uani 1 1 d . . . . .
C53 C 0.6743(5) 0.4370(4) 0.2481(6) 0.061(3) Uani 1 1 d . . . . .
H53 H 0.699966 0.405858 0.270606 0.073 Uiso 1 1 calc R . . . .
C54 C 0.6515(4) 0.4797(4) 0.2802(5) 0.049(2) Uani 1 1 d . . . . .
H54 H 0.661467 0.476964 0.323908 0.058 Uiso 1 1 calc R . . . .
C55 C 0.5974(4) 0.7518(4) 0.2000(4) 0.045(2) Uani 1 1 d . . . . .
C56 C 0.6250(4) 0.7517(4) 0.2664(4) 0.0405(19) Uani 1 1 d . . . . .
C57 C 0.6305(4) 0.7016(5) 0.3567(4) 0.049(2) Uani 1 1 d . . . . .
H57 H 0.617942 0.669695 0.377706 0.059 Uiso 1 1 calc R . . . .
C58 C 0.6739(4) 0.7440(5) 0.3926(5) 0.055(3) Uani 1 1 d . . . . .
H58 H 0.689843 0.740311 0.436337 0.066 Uiso 1 1 calc R . . . .
C59 C 0.6921(4) 0.7903(4) 0.3625(5) 0.054(2) Uani 1 1 d . . . . .
H59 H 0.721193 0.818807 0.385431 0.064 Uiso 1 1 calc R . . . .
C60 C 0.6683(4) 0.7958(4) 0.2988(5) 0.049(2) Uani 1 1 d . . . . .
C61 C 0.6818(4) 0.8413(4) 0.2625(5) 0.055(3) Uani 1 1 d . . . . .
C62 C 0.6544(5) 0.8439(4) 0.2001(5) 0.058(3) Uani 1 1 d . . . . .
H62 H 0.664138 0.875986 0.177343 0.069 Uiso 1 1 calc R . . . .
C63 C 0.6128(4) 0.8008(4) 0.1695(5) 0.051(2) Uani 1 1 d . . . . .
H63 H 0.593916 0.804484 0.126126 0.062 Uiso 1 1 calc R . . . .
C64 C 0.4875(4) 0.6847(5) 0.3436(5) 0.053(2) Uani 1 1 d . . . . .
C65 C 0.4741(4) 0.7379(5) 0.3077(5) 0.055(2) Uani 1 1 d . . . . .
C66 C 0.4582(5) 0.7831(5) 0.2142(5) 0.060(3) Uani 1 1 d . . . . .
H66 H 0.455027 0.779885 0.171655 0.072 Uiso 1 1 calc R . . . .
C67 C 0.4484(5) 0.8401(5) 0.2373(6) 0.071(3) Uani 1 1 d . . . . .
H67 H 0.438273 0.873977 0.210978 0.085 Uiso 1 1 calc R . . . .
C68 C 0.4541(5) 0.8442(5) 0.2992(6) 0.069(3) Uani 1 1 d . . . . .
H68 H 0.448757 0.881715 0.316265 0.082 Uiso 1 1 calc R . . . .
C69 C 0.4675(4) 0.7949(5) 0.3370(5) 0.057(3) Uani 1 1 d . . . . .
C70 C 0.4764(5) 0.7934(5) 0.4003(6) 0.067(3) Uani 1 1 d . . . . .
C71 C 0.4874(5) 0.7421(6) 0.4353(6) 0.072(3) Uani 1 1 d . . . . .
H71 H 0.491278 0.743414 0.478131 0.086 Uiso 1 1 calc R . . . .
C72 C 0.4928(5) 0.6870(6) 0.4062(5) 0.065(3) Uani 1 1 d . . . . .
H72 H 0.500079 0.651344 0.429848 0.078 Uiso 1 1 calc R . . . .
N9 N 0.7893(3) 0.6632(4) 0.2369(3) 0.0440(17) Uani 1 1 d . . . . .
C73 C 0.8471(4) 0.7004(4) 0.2681(4) 0.044(2) Uani 1 1 d . . . . .
H73A H 0.863080 0.716719 0.235426 0.052 Uiso 1 1 calc R . . . .
H73B H 0.879356 0.673304 0.293815 0.052 Uiso 1 1 calc R . . . .
C74 C 0.8391(4) 0.7527(4) 0.3094(4) 0.045(2) Uani 1 1 d . . . . .
H74A H 0.801533 0.775952 0.287691 0.054 Uiso 1 1 calc R . . . .
H74B H 0.833910 0.737073 0.348313 0.054 Uiso 1 1 calc R . . . .
C75 C 0.8956(4) 0.7923(4) 0.3239(4) 0.044(2) Uani 1 1 d . . . . .
H75A H 0.893537 0.816949 0.287075 0.053 Uiso 1 1 calc R . . . .
H75B H 0.933289 0.767186 0.332820 0.053 Uiso 1 1 calc R . . . .
C76 C 0.9008(5) 0.8331(5) 0.3787(5) 0.059(3) Uani 1 1 d . . . . .
H76A H 0.863990 0.858646 0.369717 0.089 Uiso 1 1 calc GR . . . .
H76B H 0.938082 0.857928 0.386204 0.089 Uiso 1 1 calc GR . . . .
H76C H 0.903845 0.808926 0.415451 0.089 Uiso 1 1 calc GR . . . .
C77 C 0.7549(4) 0.6448(4) 0.2821(4) 0.043(2) Uani 1 1 d . . . . .
H77A H 0.743715 0.681550 0.300537 0.051 Uiso 1 1 calc R . . . .
H77B H 0.715520 0.625395 0.258225 0.051 Uiso 1 1 calc R . . . .
C78 C 0.7880(4) 0.6037(4) 0.3341(4) 0.045(2) Uani 1 1 d . . . . .
H78A H 0.827634 0.621897 0.359190 0.055 Uiso 1 1 calc R . . . .
H78B H 0.797362 0.565341 0.317339 0.055 Uiso 1 1 calc R . . . .
C79 C 0.7453(5) 0.5937(5) 0.3737(4) 0.054(2) Uani 1 1 d . . . . .
H79A H 0.742792 0.631181 0.395854 0.065 Uiso 1 1 calc R . . . .
H79B H 0.703043 0.584672 0.346083 0.065 Uiso 1 1 calc R . . . .
C80 C 0.7648(6) 0.5450(6) 0.4198(6) 0.082(4) Uani 1 1 d . . . . .
H80A H 0.767370 0.507553 0.398477 0.124 Uiso 1 1 calc GR . . . .
H80B H 0.734398 0.540898 0.442373 0.124 Uiso 1 1 calc GR . . . .
H80C H 0.805647 0.554464 0.448921 0.124 Uiso 1 1 calc GR . . . .
C81 C 0.8129(4) 0.6093(5) 0.2104(5) 0.055(3) Uani 1 1 d . . . . .
H81A H 0.842728 0.587525 0.244783 0.066 Uiso 1 1 calc R . . . .
H81B H 0.835968 0.623456 0.182334 0.066 Uiso 1 1 calc R . . . .
C82 C 0.7625(5) 0.5655(5) 0.1747(6) 0.071(3) Uani 1 1 d D . . . .
H82A H 0.735176 0.555292 0.199968 0.085 Uiso 0.57(3) 1 calc R . P A 1
H82B H 0.736747 0.584363 0.135908 0.085 Uiso 0.57(3) 1 calc R . P A 1
H82C H 0.745411 0.544697 0.204359 0.085 Uiso 0.43(3) 1 calc R . P A 2
H82D H 0.728266 0.588283 0.145796 0.085 Uiso 0.43(3) 1 calc R . P A 2
C83 C 0.7928(13) 0.5091(13) 0.160(2) 0.084(14) Uani 0.57(3) 1 d D . P A 1
H83A H 0.815368 0.489655 0.199397 0.101 Uiso 0.57(3) 1 calc R . P A 1
H83B H 0.759058 0.481580 0.137444 0.101 Uiso 0.57(3) 1 calc R . P A 1
C84 C 0.8357(9) 0.5145(9) 0.1234(10) 0.061(7) Uani 0.57(3) 1 d . . P A 1
H84A H 0.812380 0.524167 0.080415 0.092 Uiso 0.57(3) 1 calc GR . P A 1
H84B H 0.857833 0.476771 0.124585 0.092 Uiso 0.57(3) 1 calc GR . P A 1
H84C H 0.865680 0.546367 0.140632 0.092 Uiso 0.57(3) 1 calc GR . P A 1
C85 C 0.7421(4) 0.6983(5) 0.1864(4) 0.051(2) Uani 1 1 d . . . . .
H85A H 0.730869 0.734704 0.205198 0.061 Uiso 1 1 calc R . . . .
H85B H 0.704006 0.673867 0.170900 0.061 Uiso 1 1 calc R . . . .
C86 C 0.7633(5) 0.7167(6) 0.1313(5) 0.072(3) Uani 1 1 d . . . . .
H86A H 0.776974 0.680954 0.113476 0.086 Uiso 1 1 calc R . . . .
H86B H 0.799257 0.744058 0.145628 0.086 Uiso 1 1 calc R . . . .
C87 C 0.7110(5) 0.7478(5) 0.0812(5) 0.064(3) Uani 1 1 d . . . . .
H87A H 0.698566 0.784140 0.099248 0.077 Uiso 1 1 calc R . . . .
H87B H 0.727516 0.760733 0.047541 0.077 Uiso 1 1 calc R . . . .
C88 C 0.6529(5) 0.7097(5) 0.0530(4) 0.060(3) Uani 1 1 d . . . . .
H88A H 0.623857 0.731442 0.018792 0.090 Uiso 1 1 calc GR . . . .
H88B H 0.632919 0.700902 0.084685 0.090 Uiso 1 1 calc GR . . . .
H88C H 0.664901 0.672262 0.037399 0.090 Uiso 1 1 calc GR . . . .
N10 N 0.2852(4) 0.8728(4) -0.2523(5) 0.064(2) Uani 1 1 d . . . . .
C89 C 0.2285(5) 0.9042(6) -0.2923(6) 0.075(3) Uani 1 1 d . . . . .
H89A H 0.214760 0.932714 -0.265888 0.090 Uiso 1 1 calc R . . . .
H89B H 0.195162 0.874072 -0.306792 0.090 Uiso 1 1 calc R . . . .
C90 C 0.2334(5) 0.9377(5) -0.3482(5) 0.057(3) Uani 1 1 d . . . . .
H90A H 0.264042 0.970297 -0.334529 0.068 Uiso 1 1 calc R . . . .
H90B H 0.248630 0.910332 -0.374594 0.068 Uiso 1 1 calc R . . . .
C91 C 0.1719(5) 0.9634(7) -0.3854(6) 0.090(4) Uani 1 1 d . . . . .
H91A H 0.142466 0.930023 -0.400360 0.108 Uiso 1 1 calc R . . . .
H91B H 0.155690 0.987809 -0.357391 0.108 Uiso 1 1 calc R . . . .
C92 C 0.1714(6) 1.0004(7) -0.4390(6) 0.088(4) Uani 1 1 d . . . . .
H92A H 0.189507 0.977908 -0.466279 0.132 Uiso 1 1 calc GR . . . .
H92B H 0.195860 1.036613 -0.424725 0.132 Uiso 1 1 calc GR . . . .
H92C H 0.128514 1.011380 -0.461734 0.132 Uiso 1 1 calc GR . . . .
C93 C 0.2659(5) 0.8398(5) -0.2009(6) 0.081(4) Uani 1 1 d . . . . .
H93A H 0.248540 0.869658 -0.178620 0.097 Uiso 1 1 calc R . . . .
H93B H 0.232005 0.811767 -0.221250 0.097 Uiso 1 1 calc DR . . . .
C94 C 0.3157(5) 0.8053(5) -0.1536(6) 0.067(3) Uani 1 1 d . . . . .
H94A H 0.350093 0.832433 -0.131987 0.080 Uiso 1 1 calc R . . . .
H94B H 0.332783 0.773893 -0.174452 0.080 Uiso 1 1 calc R . . . .
C95 C 0.2877(5) 0.7773(6) -0.1073(6) 0.076(3) Uani 1 1 d . . . . .
H95A H 0.266417 0.808819 -0.090885 0.091 Uiso 1 1 calc R . . . .
H95B H 0.255737 0.748068 -0.129391 0.091 Uiso 1 1 calc R . . . .
C96 C 0.3323(6) 0.7469(6) -0.0548(6) 0.082(4) Uani 1 1 d . . . . .
H96A H 0.357547 0.719124 -0.070282 0.123 Uiso 1 1 calc GR . . . .
H96B H 0.309636 0.724807 -0.031225 0.123 Uiso 1 1 calc GR . . . .
H96C H 0.359345 0.776524 -0.027889 0.123 Uiso 1 1 calc GR . . . .
C97 C 0.3127(5) 0.8296(5) -0.2894(7) 0.074(3) Uani 1 1 d . U . . .
H97A H 0.353406 0.815329 -0.262407 0.089 Uiso 0.64(3) 1 calc R . P B 1
H97B H 0.320035 0.851480 -0.324325 0.089 Uiso 0.64(3) 1 calc R . P B 1
H97C H 0.340671 0.802127 -0.259349 0.089 Uiso 0.36(3) 1 calc R . P B 2
H97D H 0.339008 0.853279 -0.308347 0.089 Uiso 0.36(3) 1 calc R . P B 2
C98 C 0.2697(13) 0.7731(11) -0.3161(12) 0.093(8) Uani 0.64(3) 1 d D U P B 1
H98A H 0.262209 0.751374 -0.281056 0.111 Uiso 0.64(3) 1 calc DR . P B 1
H98B H 0.229048 0.787415 -0.343055 0.111 Uiso 0.64(3) 1 calc R . P B 1
C99 C 0.2942(11) 0.7332(10) -0.3497(12) 0.087(7) Uani 0.64(3) 1 d . U P B 1
H99A H 0.269535 0.695933 -0.356275 0.104 Uiso 0.64(3) 1 calc R . P B 1
H99B H 0.337333 0.723085 -0.325089 0.104 Uiso 0.64(3) 1 calc R . P B 1
C100 C 0.295(3) 0.7573(16) -0.4122(16) 0.22(3) Uani 0.64(3) 1 d D U P B 1
H10A H 0.252204 0.756736 -0.440860 0.324 Uiso 0.64(3) 1 calc GR . P B 1
H10B H 0.321474 0.732353 -0.428614 0.324 Uiso 0.64(3) 1 calc GR . P B 1
H10C H 0.310276 0.798292 -0.407260 0.324 Uiso 0.64(3) 1 calc GR . P B 1
C101 C 0.3374(5) 0.9169(5) -0.2214(5) 0.064(3) Uani 1 1 d . . . . .
H10D H 0.375163 0.894018 -0.199587 0.077 Uiso 1 1 calc R . . . .
H10E H 0.346913 0.940835 -0.253969 0.077 Uiso 1 1 calc R . . . .
C102 C 0.3228(8) 0.9580(6) -0.1767(7) 0.094(4) Uani 1 1 d . U . . .
H10H H 0.313247 0.936193 -0.142776 0.112 Uiso 0.47(3) 1 calc R . P C 2
H10I H 0.287836 0.984951 -0.197126 0.112 Uiso 0.47(3) 1 calc R . P C 2
H10F H 0.283570 0.978819 -0.198470 0.112 Uiso 0.53(3) 1 calc R . P C 1
H10G H 0.314609 0.933519 -0.143738 0.112 Uiso 0.53(3) 1 calc R . P C 1
C103 C 0.3663(18) 1.0012(17) -0.1481(18) 0.102(10) Uani 0.53(3) 1 d . U P C 1
H10J H 0.378138 1.024953 -0.179460 0.123 Uiso 0.53(3) 1 calc R . P C 1
H10K H 0.348806 1.028437 -0.123341 0.123 Uiso 0.53(3) 1 calc R . P C 1
C104 C 0.4159(18) 0.9724(18) -0.1113(18) 0.127(12) Uani 0.53(3) 1 d . U P C 1
H10L H 0.421575 0.983019 -0.068088 0.191 Uiso 0.53(3) 1 calc GR . P C 1
H10M H 0.453043 0.983825 -0.122391 0.191 Uiso 0.53(3) 1 calc GR . P C 1
H10N H 0.409487 0.929262 -0.116688 0.191 Uiso 0.53(3) 1 calc GR . P C 1
C83A C 0.786(4) 0.520(3) 0.138(5) 0.19(5) Uani 0.43(3) 1 d D . P A 2
H83C H 0.751173 0.496913 0.110735 0.228 Uiso 0.43(3) 1 calc R . P A 2
H83D H 0.809230 0.539342 0.113106 0.228 Uiso 0.43(3) 1 calc R . P A 2
C84A C 0.824(2) 0.4836(19) 0.180(2) 0.108(18) Uani 0.43(3) 1 d . . P A 2
H84D H 0.854282 0.507433 0.210916 0.162 Uiso 0.43(3) 1 calc GR . P A 2
H84E H 0.845189 0.456862 0.159165 0.162 Uiso 0.43(3) 1 calc GR . P A 2
H84F H 0.799095 0.460022 0.200384 0.162 Uiso 0.43(3) 1 calc GR . P A 2
C1A C 0.392(2) 1.0280(17) -0.0927(16) 0.140(18) Uani 0.47(3) 1 d D U P C 2
H1AA H 0.353917 1.051331 -0.100976 0.209 Uiso 0.47(3) 1 calc GR . P C 2
H1AB H 0.428205 1.054661 -0.078875 0.209 Uiso 0.47(3) 1 calc GR . P C 2
H1AC H 0.393926 0.998539 -0.060325 0.209 Uiso 0.47(3) 1 calc GR . P C 2
C1B C 0.3933(18) 0.9968(16) -0.1502(15) 0.080(8) Uani 0.47(3) 1 d D U P C 2
H1BA H 0.428837 0.968767 -0.141384 0.096 Uiso 0.47(3) 1 calc R . P C 2
H1BB H 0.397176 1.025886 -0.181632 0.096 Uiso 0.47(3) 1 calc R . P C 2
C99A C 0.3053(12) 0.7622(15) -0.3806(16) 0.059(9) Uani 0.36(3) 1 d D U P B 2
H99C H 0.314254 0.792575 -0.408371 0.071 Uiso 0.36(3) 1 calc R . P B 2
H99D H 0.345369 0.746897 -0.353219 0.071 Uiso 0.36(3) 1 calc R . P B 2
C1C C 0.2686(18) 0.7119(16) -0.4184(16) 0.084(12) Uani 0.36(3) 1 d D U P B 2
H1CA H 0.241286 0.727601 -0.457572 0.126 Uiso 0.36(3) 1 calc GR . P B 2
H1CB H 0.243358 0.692876 -0.395382 0.126 Uiso 0.36(3) 1 calc GR . P B 2
H1CC H 0.297068 0.682547 -0.426731 0.126 Uiso 0.36(3) 1 calc GR . P B 2
C98A C 0.269(2) 0.7901(16) -0.342(2) 0.074(9) Uani 0.36(3) 1 d D U P B 2
H98C H 0.249465 0.758420 -0.323476 0.088 Uiso 0.36(3) 1 calc R . P B 2
H98D H 0.234801 0.815088 -0.368721 0.088 Uiso 0.36(3) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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'
Cl Cl 0.1488 0.1603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.0933 4.4297 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 '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 138.0(2) . . ?
O1 Dy1 N1 66.5(2) . . ?
O1 Dy1 N2 138.4(2) . . ?
O1 Dy1 N3 78.8(2) . . ?
O1 Dy1 N4 79.6(2) . . ?
O2 Dy1 O1 81.3(2) . . ?
O2 Dy1 O3 112.6(2) . . ?
O2 Dy1 O4 138.3(2) . . ?
O2 Dy1 N1 140.1(2) . . ?
O2 Dy1 N2 66.3(2) . . ?
O2 Dy1 N3 78.6(2) . . ?
O2 Dy1 N4 80.9(2) . . ?
O3 Dy1 N1 80.7(2) . . ?
O3 Dy1 N2 80.6(2) . . ?
O3 Dy1 N3 66.5(2) . . ?
O3 Dy1 N4 139.9(2) . . ?
O4 Dy1 O1 115.4(2) . . ?
O4 Dy1 O3 81.3(2) . . ?
O4 Dy1 N1 79.2(2) . . ?
O4 Dy1 N2 78.5(2) . . ?
O4 Dy1 N3 139.8(2) . . ?
O4 Dy1 N4 66.4(2) . . ?
N1 Dy1 N2 152.7(2) . . ?
N1 Dy1 N3 72.7(2) . . ?
N1 Dy1 N4 113.8(2) . . ?
N3 Dy1 N2 116.9(2) . . ?
N4 Dy1 N2 70.5(2) . . ?
N4 Dy1 N3 152.2(2) . . ?
C1 O1 Dy1 123.1(5) . . ?
C10 O2 Dy1 122.3(5) . . ?
C19 O3 Dy1 122.4(5) . . ?
C28 O4 Dy1 121.9(5) . . ?
C2 N1 Dy1 113.7(5) . . ?
C3 N1 Dy1 126.5(6) . . ?
C3 N1 C2 119.2(7) . . ?
C11 N2 Dy1 110.8(5) . . ?
C12 N2 Dy1 127.6(7) . . ?
C12 N2 C11 119.6(8) . . ?
C20 N3 Dy1 113.9(5) . . ?
C21 N3 Dy1 127.3(6) . . ?
C21 N3 C20 118.4(8) . . ?
C29 N4 Dy1 112.8(5) . . ?
C30 N4 Dy1 127.0(5) . . ?
C30 N4 C29 118.6(7) . . ?
O1 C1 C2 118.9(7) . . ?
O1 C1 C9 124.6(8) . . ?
C9 C1 C2 116.5(8) . . ?
N1 C2 C1 116.7(7) . . ?
N1 C2 C6 121.2(8) . . ?
C1 C2 C6 122.1(8) . . ?
N1 C3 C4 123.0(9) . . ?
C3 C4 C5 119.3(9) . . ?
C6 C5 C4 119.5(9) . . ?
C5 C6 C2 117.8(9) . . ?
C5 C6 C7 125.6(9) . . ?
C7 C6 C2 116.5(8) . . ?
C6 C7 Cl1 118.3(8) . . ?
C8 C7 Cl1 120.5(8) . . ?
C8 C7 C6 121.2(8) . . ?
C7 C8 C9 121.4(9) . . ?
C8 C9 C1 122.1(9) . . ?
O2 C10 C11 118.5(7) . . ?
O2 C10 C18 124.4(8) . . ?
C18 C10 C11 117.2(8) . . ?
N2 C11 C10 116.4(7) . . ?
N2 C11 C15 121.3(8) . . ?
C15 C11 C10 122.2(8) . . ?
N2 C12 C13 122.3(10) . . ?
C14 C13 C12 119.4(9) . . ?
C13 C14 C15 119.5(9) . . ?
C11 C15 C16 117.3(8) . . ?
C14 C15 C11 117.8(9) . . ?
C14 C15 C16 124.8(9) . . ?
C15 C16 Cl2 119.1(8) . . ?
C17 C16 Cl2 120.3(8) . . ?
C17 C16 C15 120.6(8) . . ?
C16 C17 C18 122.3(9) . . ?
C10 C18 C17 120.4(9) . . ?
O3 C19 C20 119.9(7) . . ?
O3 C19 C27 124.8(8) . . ?
C27 C19 C20 115.3(8) . . ?
N3 C20 C19 115.3(7) . . ?
N3 C20 C24 121.9(8) . . ?
C24 C20 C19 122.8(8) . . ?
N3 C21 C22 124.1(9) . . ?
C23 C22 C21 119.0(9) . . ?
C22 C23 C24 119.2(9) . . ?
C20 C24 C23 117.4(8) . . ?
C20 C24 C25 117.5(9) . . ?
C23 C24 C25 125.1(9) . . ?
C24 C25 Cl3 119.8(8) . . ?
C26 C25 Cl3 120.4(8) . . ?
C26 C25 C24 119.9(9) . . ?
C25 C26 C27 122.8(9) . . ?
C26 C27 C19 121.7(9) . . ?
O4 C28 C29 118.9(7) . . ?
O4 C28 C36 122.7(8) . . ?
C36 C28 C29 118.4(8) . . ?
N4 C29 C28 116.2(7) . . ?
N4 C29 C33 122.1(8) . . ?
C33 C29 C28 121.7(8) . . ?
N4 C30 C31 122.3(8) . . ?
C32 C31 C30 120.5(9) . . ?
C31 C32 C33 119.4(8) . . ?
C32 C33 C29 117.1(8) . . ?
C32 C33 C34 125.0(8) . . ?
C34 C33 C29 117.9(8) . . ?
C33 C34 Cl4 120.2(7) . . ?
C35 C34 Cl4 119.7(7) . . ?
C35 C34 C33 120.0(8) . . ?
C34 C35 C36 122.5(9) . . ?
C28 C36 C35 119.5(9) . . ?
O5 Dy2 O6 138.1(2) . . ?
O5 Dy2 O7 83.2(2) . . ?
O5 Dy2 O8 112.3(2) . . ?
O5 Dy2 N5 66.7(2) . . ?
O5 Dy2 N6 82.2(2) . . ?
O5 Dy2 N7 141.7(2) . . ?
O5 Dy2 N8 80.2(2) . . ?
O6 Dy2 O7 113.4(2) . . ?
O6 Dy2 O8 81.9(2) . . ?
O6 Dy2 N5 78.1(2) . . ?
O6 Dy2 N6 65.9(2) . . ?
O6 Dy2 N7 77.7(2) . . ?
O6 Dy2 N8 139.3(2) . . ?
O7 Dy2 N5 140.1(2) . . ?
O7 Dy2 N6 77.3(2) . . ?
O7 Dy2 N7 66.0(2) . . ?
O7 Dy2 N8 77.7(2) . . ?
O8 Dy2 O7 137.7(2) . . ?
O8 Dy2 N5 80.1(2) . . ?
O8 Dy2 N6 141.4(2) . . ?
O8 Dy2 N7 80.5(2) . . ?
O8 Dy2 N8 67.3(3) . . ?
N5 Dy2 N6 73.2(2) . . ?
N5 Dy2 N7 150.8(2) . . ?
N5 Dy2 N8 119.5(2) . . ?
N6 Dy2 N7 110.8(2) . . ?
N8 Dy2 N6 150.9(2) . . ?
N8 Dy2 N7 71.7(2) . . ?
C37 O5 Dy2 122.9(5) . . ?
C46 O6 Dy2 123.8(5) . . ?
C55 O7 Dy2 124.8(6) . . ?
C64 O8 Dy2 118.2(6) . . ?
C38 N5 Dy2 112.9(5) . . ?
C39 N5 Dy2 127.8(6) . . ?
C39 N5 C38 118.6(8) . . ?
C47 N6 Dy2 114.4(5) . . ?
C48 N6 Dy2 125.5(6) . . ?
C48 N6 C47 119.9(7) . . ?
C56 N7 Dy2 113.4(5) . . ?
C57 N7 Dy2 128.0(6) . . ?
C57 N7 C56 118.3(8) . . ?
C65 N8 Dy2 110.5(7) . . ?
C66 N8 Dy2 127.8(7) . . ?
C66 N8 C65 119.7(9) . . ?
O5 C37 C38 118.7(8) . . ?
O5 C37 C45 124.1(8) . . ?
C45 C37 C38 117.1(8) . . ?
N5 C38 C37 116.5(8) . . ?
N5 C38 C42 121.9(8) . . ?
C37 C38 C42 121.6(8) . . ?
N5 C39 C40 123.4(9) . . ?
C41 C40 C39 118.7(9) . . ?
C40 C41 C42 121.1(9) . . ?
C41 C42 C38 116.1(8) . . ?
C41 C42 C43 127.1(8) . . ?
C43 C42 C38 116.8(8) . . ?
C42 C43 Cl5 118.0(7) . . ?
C44 C43 Cl5 119.7(7) . . ?
C44 C43 C42 122.3(8) . . ?
C43 C44 C45 120.4(8) . . ?
C37 C45 C44 121.6(8) . . ?
O6 C46 C47 118.4(8) . . ?
O6 C46 C54 123.8(9) . . ?
C54 C46 C47 117.7(9) . . ?
N6 C47 C46 116.2(7) . . ?
N6 C47 C51 121.9(8) . . ?
C51 C47 C46 121.8(8) . . ?
N6 C48 C49 121.3(9) . . ?
C50 C49 C48 118.8(9) . . ?
C49 C50 C51 121.0(9) . . ?
C47 C51 C52 117.3(9) . . ?
C50 C51 C47 117.0(8) . . ?
C50 C51 C52 125.7(9) . . ?
C51 C52 Cl6 120.0(8) . . ?
C53 C52 Cl6 119.6(8) . . ?
C53 C52 C51 120.3(9) . . ?
C52 C53 C54 121.9(9) . . ?
C46 C54 C53 120.9(10) . . ?
O7 C55 C56 119.4(8) . . ?
O7 C55 C63 125.5(9) . . ?
C63 C55 C56 115.1(8) . . ?
N7 C56 C55 115.1(8) . . ?
N7 C56 C60 121.7(8) . . ?
C60 C56 C55 123.1(8) . . ?
N7 C57 C58 123.5(10) . . ?
C59 C58 C57 118.4(10) . . ?
C58 C59 C60 120.5(9) . . ?
C59 C60 C56 117.6(9) . . ?
C59 C60 C61 126.3(9) . . ?
C61 C60 C56 116.1(9) . . ?
C60 C61 Cl7 118.8(9) . . ?
C62 C61 Cl7 119.2(8) . . ?
C62 C61 C60 122.0(9) . . ?
C61 C62 C63 121.1(10) . . ?
C62 C63 C55 122.5(10) . . ?
O8 C64 C65 118.3(9) . . ?
O8 C64 C72 122.3(10) . . ?
C72 C64 C65 119.4(10) . . ?
N8 C65 C64 118.6(9) . . ?
N8 C65 C69 121.1(10) . . ?
C64 C65 C69 120.2(10) . . ?
N8 C66 C67 123.7(11) . . ?
C68 C67 C66 117.3(12) . . ?
C69 C68 C67 121.3(10) . . ?
C68 C69 C65 116.8(10) . . ?
C68 C69 C70 126.8(10) . . ?
C70 C69 C65 116.5(11) . . ?
C69 C70 Cl8 118.7(10) . . ?
C71 C70 Cl8 117.3(9) . . ?
C71 C70 C69 124.0(10) . . ?
C70 C71 C72 118.9(11) . . ?
C64 C72 C71 120.9(12) . . ?
C77 N9 C73 112.0(7) . . ?
C77 N9 C85 105.2(6) . . ?
C81 N9 C73 105.3(6) . . ?
C81 N9 C77 111.5(7) . . ?
C81 N9 C85 111.3(7) . . ?
C85 N9 C73 111.7(7) . . ?
N9 C73 C74 117.0(7) . . ?
C75 C74 C73 109.4(7) . . ?
C74 C75 C76 112.5(8) . . ?
C78 C77 N9 117.3(7) . . ?
C77 C78 C79 107.4(7) . . ?
C80 C79 C78 114.8(9) . . ?
N9 C81 C82 115.1(8) . . ?
C83 C82 C81 109.8(12) . . ?
C83A C82 C81 113(4) . . ?
C84 C83 C82 118(3) . . ?
N9 C85 C86 115.7(8) . . ?
C85 C86 C87 111.6(8) . . ?
C88 C87 C86 115.0(10) . . ?
C89 N10 C93 107.1(7) . . ?
C89 N10 C97 112.2(10) . . ?
C89 N10 C101 111.7(9) . . ?
C97 N10 C93 111.3(9) . . ?
C101 N10 C93 108.4(9) . . ?
C101 N10 C97 106.0(7) . . ?
N10 C89 C90 118.3(8) . . ?
C91 C90 C89 111.8(8) . . ?
C92 C91 C90 117.0(10) . . ?
C94 C93 N10 117.3(8) . . ?
C93 C94 C95 109.0(9) . . ?
C96 C95 C94 115.1(10) . . ?
N10 C97 C98 114.2(10) . . ?
N10 C97 C98A 120.3(15) . . ?
C99 C98 C97 115(2) . . ?
C98 C99 C100 113(2) . . ?
C102 C101 N10 114.5(9) . . ?
C101 C102 C1B 100.1(12) . . ?
C103 C102 C101 118.7(16) . . ?
C104 C103 C102 107(3) . . ?
C84A C83A C82 106(7) . . ?
C1A C1B C102 106(3) . . ?
C1C C99A C98A 110(3) . . ?
C99A C98A C97 110(3) . . ?
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 2.313(5) . ?
Dy1 O2 2.271(6) . ?
Dy1 O3 2.317(5) . ?
Dy1 O4 2.304(6) . ?
Dy1 N1 2.545(7) . ?
Dy1 N2 2.590(7) . ?
Dy1 N3 2.568(7) . ?
Dy1 N4 2.550(7) . ?
Cl1 C7 1.755(9) . ?
Cl2 C16 1.746(9) . ?
Cl3 C25 1.736(10) . ?
Cl4 C34 1.741(9) . ?
O1 C1 1.301(10) . ?
O2 C10 1.309(10) . ?
O3 C19 1.292(10) . ?
O4 C28 1.314(10) . ?
N1 C2 1.363(11) . ?
N1 C3 1.343(11) . ?
N2 C11 1.361(11) . ?
N2 C12 1.327(11) . ?
N3 C20 1.357(10) . ?
N3 C21 1.302(11) . ?
N4 C29 1.360(10) . ?
N4 C30 1.332(10) . ?
C1 C2 1.428(12) . ?
C1 C9 1.400(12) . ?
C2 C6 1.441(12) . ?
C3 C4 1.380(13) . ?
C4 C5 1.402(16) . ?
C5 C6 1.398(14) . ?
C6 C7 1.438(13) . ?
C7 C8 1.343(14) . ?
C8 C9 1.397(12) . ?
C10 C11 1.439(12) . ?
C10 C18 1.390(12) . ?
C11 C15 1.425(11) . ?
C12 C13 1.405(13) . ?
C13 C14 1.375(15) . ?
C14 C15 1.407(14) . ?
C15 C16 1.426(14) . ?
C16 C17 1.348(15) . ?
C17 C18 1.424(14) . ?
C19 C20 1.459(12) . ?
C19 C27 1.404(12) . ?
C20 C24 1.411(12) . ?
C21 C22 1.389(13) . ?
C22 C23 1.359(14) . ?
C23 C24 1.414(14) . ?
C24 C25 1.435(13) . ?
C25 C26 1.356(15) . ?
C26 C27 1.391(14) . ?
C28 C29 1.428(12) . ?
C28 C36 1.407(12) . ?
C29 C33 1.426(12) . ?
C30 C31 1.401(12) . ?
C31 C32 1.349(13) . ?
C32 C33 1.418(13) . ?
C33 C34 1.420(12) . ?
C34 C35 1.377(14) . ?
C35 C36 1.410(14) . ?
Dy2 O5 2.291(6) . ?
Dy2 O6 2.297(6) . ?
Dy2 O7 2.304(6) . ?
Dy2 O8 2.299(6) . ?
Dy2 N5 2.556(7) . ?
Dy2 N6 2.569(7) . ?
Dy2 N7 2.582(7) . ?
Dy2 N8 2.564(8) . ?
Cl5 C43 1.763(9) . ?
Cl6 C52 1.742(10) . ?
Cl7 C61 1.765(10) . ?
Cl8 C70 1.762(11) . ?
O5 C37 1.317(10) . ?
O6 C46 1.322(11) . ?
O7 C55 1.288(10) . ?
O8 C64 1.353(11) . ?
N5 C38 1.367(10) . ?
N5 C39 1.306(11) . ?
N6 C47 1.349(10) . ?
N6 C48 1.321(11) . ?
N7 C56 1.393(11) . ?
N7 C57 1.294(12) . ?
N8 C65 1.334(13) . ?
N8 C66 1.302(13) . ?
C37 C38 1.431(12) . ?
C37 C45 1.385(12) . ?
C38 C42 1.433(12) . ?
C39 C40 1.393(14) . ?
C40 C41 1.360(14) . ?
C41 C42 1.390(13) . ?
C42 C43 1.417(13) . ?
C43 C44 1.341(13) . ?
C44 C45 1.417(12) . ?
C46 C47 1.430(12) . ?
C46 C54 1.388(12) . ?
C47 C51 1.422(12) . ?
C48 C49 1.436(13) . ?
C49 C50 1.349(14) . ?
C50 C51 1.398(14) . ?
C51 C52 1.424(13) . ?
C52 C53 1.369(15) . ?
C53 C54 1.395(14) . ?
C55 C56 1.445(13) . ?
C55 C63 1.397(13) . ?
C56 C60 1.427(12) . ?
C57 C58 1.430(13) . ?
C58 C59 1.374(15) . ?
C59 C60 1.385(14) . ?
C60 C61 1.403(14) . ?
C61 C62 1.361(15) . ?
C62 C63 1.381(14) . ?
C64 C65 1.424(15) . ?
C64 C72 1.389(14) . ?
C65 C69 1.470(14) . ?
C66 C67 1.424(15) . ?
C67 C68 1.375(17) . ?
C68 C69 1.374(16) . ?
C69 C70 1.389(16) . ?
C70 C71 1.377(17) . ?
C71 C72 1.424(15) . ?
N9 C73 1.529(11) . ?
N9 C77 1.523(10) . ?
N9 C81 1.518(12) . ?
N9 C85 1.524(11) . ?
C73 C74 1.547(12) . ?
C74 C75 1.506(12) . ?
C75 C76 1.519(13) . ?
C77 C78 1.504(12) . ?
C78 C79 1.524(13) . ?
C79 C80 1.482(14) . ?
C81 C82 1.534(13) . ?
C82 C83 1.526(18) . ?
C82 C83A 1.51(2) . ?
C83 C84 1.46(4) . ?
C85 C86 1.526(13) . ?
C86 C87 1.536(15) . ?
C87 C88 1.533(14) . ?
N10 C89 1.500(13) . ?
N10 C93 1.552(13) . ?
N10 C97 1.534(14) . ?
N10 C101 1.534(14) . ?
C89 C90 1.507(14) . ?
C90 C91 1.505(15) . ?
C91 C92 1.469(16) . ?
C93 C94 1.510(15) . ?
C94 C95 1.521(15) . ?
C95 C96 1.472(16) . ?
C97 C98 1.60(3) . ?
C97 C98A 1.57(5) . ?
C98 C99 1.40(3) . ?
C99 C100 1.52(3) . ?
C101 C102 1.481(16) . ?
C102 C103 1.39(4) . ?
C102 C1B 1.75(4) . ?
C103 C104 1.34(5) . ?
C83A C84A 1.33(11) . ?
C1A C1B 1.488(19) . ?
C99A C1C 1.503(19) . ?
C99A C98A 1.514(14) . ?
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 8.4(10) . . . . ?
Dy1 O1 C1 C9 -172.2(6) . . . . ?
Dy1 O2 C10 C11 21.5(10) . . . . ?
Dy1 O2 C10 C18 -158.0(7) . . . . ?
Dy1 O3 C19 C20 14.1(10) . . . . ?
Dy1 O3 C19 C27 -167.2(6) . . . . ?
Dy1 O4 C28 C29 15.1(10) . . . . ?
Dy1 O4 C28 C36 -161.2(6) . . . . ?
Dy1 N1 C2 C1 -7.2(9) . . . . ?
Dy1 N1 C2 C6 172.5(6) . . . . ?
Dy1 N1 C3 C4 -172.2(7) . . . . ?
Dy1 N2 C11 C10 -15.7(9) . . . . ?
Dy1 N2 C11 C15 163.0(6) . . . . ?
Dy1 N2 C12 C13 -162.3(7) . . . . ?
Dy1 N3 C20 C19 -7.3(8) . . . . ?
Dy1 N3 C20 C24 172.4(6) . . . . ?
Dy1 N3 C21 C22 -173.9(6) . . . . ?
Dy1 N4 C29 C28 -15.2(8) . . . . ?
Dy1 N4 C29 C33 165.7(6) . . . . ?
Dy1 N4 C30 C31 -164.0(6) . . . . ?
Cl1 C7 C8 C9 -179.9(7) . . . . ?
Cl2 C16 C17 C18 -179.1(7) . . . . ?
Cl3 C25 C26 C27 179.4(7) . . . . ?
Cl4 C34 C35 C36 -178.8(7) . . . . ?
O1 C1 C2 N1 0.1(11) . . . . ?
O1 C1 C2 C6 -179.5(7) . . . . ?
O1 C1 C9 C8 177.6(8) . . . . ?
O2 C10 C11 N2 -0.9(11) . . . . ?
O2 C10 C11 C15 -179.6(7) . . . . ?
O2 C10 C18 C17 179.4(8) . . . . ?
O3 C19 C20 N3 -3.3(11) . . . . ?
O3 C19 C20 C24 177.1(7) . . . . ?
O3 C19 C27 C26 -178.4(8) . . . . ?
O4 C28 C29 N4 1.9(11) . . . . ?
O4 C28 C29 C33 -178.9(7) . . . . ?
O4 C28 C36 C35 178.0(8) . . . . ?
N1 C2 C6 C5 -0.2(12) . . . . ?
N1 C2 C6 C7 -178.4(7) . . . . ?
N1 C3 C4 C5 1.8(15) . . . . ?
N2 C11 C15 C14 2.0(12) . . . . ?
N2 C11 C15 C16 -178.8(8) . . . . ?
N2 C12 C13 C14 2.0(14) . . . . ?
N3 C20 C24 C23 2.0(12) . . . . ?
N3 C20 C24 C25 -177.7(7) . . . . ?
N3 C21 C22 C23 2.9(14) . . . . ?
N4 C29 C33 C32 0.3(11) . . . . ?
N4 C29 C33 C34 -178.0(7) . . . . ?
N4 C30 C31 C32 0.6(13) . . . . ?
C1 C2 C6 C5 179.5(8) . . . . ?
C1 C2 C6 C7 1.3(12) . . . . ?
C2 N1 C3 C4 -1.1(13) . . . . ?
C2 C1 C9 C8 -3.0(12) . . . . ?
C2 C6 C7 Cl1 178.1(6) . . . . ?
C2 C6 C7 C8 -1.9(12) . . . . ?
C3 N1 C2 C1 -179.4(8) . . . . ?
C3 N1 C2 C6 0.2(12) . . . . ?
C3 C4 C5 C6 -1.7(14) . . . . ?
C4 C5 C6 C2 0.9(13) . . . . ?
C4 C5 C6 C7 178.9(9) . . . . ?
C5 C6 C7 Cl1 0.1(12) . . . . ?
C5 C6 C7 C8 -179.9(9) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
C7 C8 C9 C1 2.5(13) . . . . ?
C9 C1 C2 N1 -179.3(7) . . . . ?
C9 C1 C2 C6 1.1(12) . . . . ?
C10 C11 C15 C14 -179.3(8) . . . . ?
C10 C11 C15 C16 -0.1(12) . . . . ?
C11 N2 C12 C13 -0.2(13) . . . . ?
C11 C10 C18 C17 -0.1(13) . . . . ?
C11 C15 C16 Cl2 179.0(6) . . . . ?
C11 C15 C16 C17 0.5(13) . . . . ?
C12 N2 C11 C10 179.5(8) . . . . ?
C12 N2 C11 C15 -1.8(12) . . . . ?
C12 C13 C14 C15 -1.7(14) . . . . ?
C13 C14 C15 C11 -0.3(13) . . . . ?
C13 C14 C15 C16 -179.4(9) . . . . ?
C14 C15 C16 Cl2 -1.9(12) . . . . ?
C14 C15 C16 C17 179.6(9) . . . . ?
C15 C16 C17 C18 -0.6(14) . . . . ?
C16 C17 C18 C10 0.4(14) . . . . ?
C18 C10 C11 N2 178.6(7) . . . . ?
C18 C10 C11 C15 -0.1(12) . . . . ?
C19 C20 C24 C23 -178.4(8) . . . . ?
C19 C20 C24 C25 1.9(12) . . . . ?
C20 N3 C21 C22 -1.2(12) . . . . ?
C20 C19 C27 C26 0.3(12) . . . . ?
C20 C24 C25 Cl3 179.2(6) . . . . ?
C20 C24 C25 C26 -0.8(13) . . . . ?
C21 N3 C20 C19 179.0(7) . . . . ?
C21 N3 C20 C24 -1.3(11) . . . . ?
C21 C22 C23 C24 -2.1(14) . . . . ?
C22 C23 C24 C20 -0.2(13) . . . . ?
C22 C23 C24 C25 179.5(9) . . . . ?
C23 C24 C25 Cl3 -0.4(13) . . . . ?
C23 C24 C25 C26 179.6(9) . . . . ?
C24 C25 C26 C27 -0.5(15) . . . . ?
C25 C26 C27 C19 0.8(15) . . . . ?
C27 C19 C20 N3 177.9(7) . . . . ?
C27 C19 C20 C24 -1.7(12) . . . . ?
C28 C29 C33 C32 -178.8(7) . . . . ?
C28 C29 C33 C34 2.9(11) . . . . ?
C29 N4 C30 C31 0.7(11) . . . . ?
C29 C28 C36 C35 1.7(13) . . . . ?
C29 C33 C34 Cl4 178.2(6) . . . . ?
C29 C33 C34 C35 -2.6(12) . . . . ?
C30 N4 C29 C28 178.0(7) . . . . ?
C30 N4 C29 C33 -1.1(11) . . . . ?
C30 C31 C32 C33 -1.4(12) . . . . ?
C31 C32 C33 C29 1.0(12) . . . . ?
C31 C32 C33 C34 179.1(8) . . . . ?
C32 C33 C34 Cl4 0.0(12) . . . . ?
C32 C33 C34 C35 179.3(8) . . . . ?
C33 C34 C35 C36 1.9(14) . . . . ?
C34 C35 C36 C28 -1.5(14) . . . . ?
C36 C28 C29 N4 178.4(7) . . . . ?
C36 C28 C29 C33 -2.5(12) . . . . ?
Dy2 O5 C37 C38 13.5(9) . . . . ?
Dy2 O5 C37 C45 -169.4(6) . . . . ?
Dy2 O6 C46 C47 11.5(10) . . . . ?
Dy2 O6 C46 C54 -171.1(6) . . . . ?
Dy2 O7 C55 C56 11.1(10) . . . . ?
Dy2 O7 C55 C63 -167.5(7) . . . . ?
Dy2 O8 C64 C65 24.6(10) . . . . ?
Dy2 O8 C64 C72 -156.7(7) . . . . ?
Dy2 N5 C38 C37 -10.3(8) . . . . ?
Dy2 N5 C38 C42 168.2(6) . . . . ?
Dy2 N5 C39 C40 -169.0(7) . . . . ?
Dy2 N6 C47 C46 -5.6(8) . . . . ?
Dy2 N6 C47 C51 172.9(6) . . . . ?
Dy2 N6 C48 C49 -172.6(6) . . . . ?
Dy2 N7 C56 C55 -6.6(8) . . . . ?
Dy2 N7 C56 C60 174.8(6) . . . . ?
Dy2 N7 C57 C58 -173.5(6) . . . . ?
Dy2 N8 C65 C64 -15.8(10) . . . . ?
Dy2 N8 C65 C69 160.4(7) . . . . ?
Dy2 N8 C66 C67 -160.2(8) . . . . ?
Cl5 C43 C44 C45 -177.3(6) . . . . ?
Cl6 C52 C53 C54 -177.7(7) . . . . ?
Cl7 C61 C62 C63 -179.9(7) . . . . ?
Cl8 C70 C71 C72 -176.7(8) . . . . ?
O5 C37 C38 N5 -0.5(10) . . . . ?
O5 C37 C38 C42 -179.0(7) . . . . ?
O5 C37 C45 C44 179.0(7) . . . . ?
O6 C46 C47 N6 -2.7(11) . . . . ?
O6 C46 C47 C51 178.8(7) . . . . ?
O6 C46 C54 C53 -177.6(8) . . . . ?
O7 C55 C56 N7 -1.6(11) . . . . ?
O7 C55 C56 C60 176.9(8) . . . . ?
O7 C55 C63 C62 -177.3(8) . . . . ?
O8 C64 C65 N8 -3.6(13) . . . . ?
O8 C64 C65 C69 -179.8(8) . . . . ?
O8 C64 C72 C71 179.0(9) . . . . ?
N5 C38 C42 C41 1.8(11) . . . . ?
N5 C38 C42 C43 -178.9(7) . . . . ?
N5 C39 C40 C41 2.6(15) . . . . ?
N6 C47 C51 C50 0.8(12) . . . . ?
N6 C47 C51 C52 -179.6(7) . . . . ?
N6 C48 C49 C50 -0.4(14) . . . . ?
N7 C56 C60 C59 -0.7(12) . . . . ?
N7 C56 C60 C61 -179.6(8) . . . . ?
N7 C57 C58 C59 0.1(13) . . . . ?
N8 C65 C69 C68 4.3(14) . . . . ?
N8 C65 C69 C70 -174.8(9) . . . . ?
N8 C66 C67 C68 1.0(16) . . . . ?
C37 C38 C42 C41 -179.8(7) . . . . ?
C37 C38 C42 C43 -0.5(11) . . . . ?
C38 N5 C39 C40 1.2(13) . . . . ?
C38 C37 C45 C44 -3.8(11) . . . . ?
C38 C42 C43 Cl5 177.2(6) . . . . ?
C38 C42 C43 C44 -2.7(12) . . . . ?
C39 N5 C38 C37 178.1(7) . . . . ?
C39 N5 C38 C42 -3.4(11) . . . . ?
C39 C40 C41 C42 -4.2(14) . . . . ?
C40 C41 C42 C38 2.1(13) . . . . ?
C40 C41 C42 C43 -177.1(9) . . . . ?
C41 C42 C43 Cl5 -3.6(12) . . . . ?
C41 C42 C43 C44 176.5(9) . . . . ?
C42 C43 C44 C45 2.6(13) . . . . ?
C43 C44 C45 C37 0.8(13) . . . . ?
C45 C37 C38 N5 -177.8(7) . . . . ?
C45 C37 C38 C42 3.6(11) . . . . ?
C46 C47 C51 C50 179.2(8) . . . . ?
C46 C47 C51 C52 -1.2(12) . . . . ?
C47 N6 C48 C49 2.3(13) . . . . ?
C47 C46 C54 C53 -0.3(12) . . . . ?
C47 C51 C52 Cl6 178.6(6) . . . . ?
C47 C51 C52 C53 0.3(13) . . . . ?
C48 N6 C47 C46 179.0(7) . . . . ?
C48 N6 C47 C51 -2.5(12) . . . . ?
C48 C49 C50 C51 -1.4(14) . . . . ?
C49 C50 C51 C47 1.2(14) . . . . ?
C49 C50 C51 C52 -178.4(9) . . . . ?
C50 C51 C52 Cl6 -1.8(13) . . . . ?
C50 C51 C52 C53 179.8(9) . . . . ?
C51 C52 C53 C54 0.7(15) . . . . ?
C52 C53 C54 C46 -0.7(15) . . . . ?
C54 C46 C47 N6 179.7(7) . . . . ?
C54 C46 C47 C51 1.2(12) . . . . ?
C55 C56 C60 C59 -179.1(8) . . . . ?
C55 C56 C60 C61 1.9(12) . . . . ?
C56 N7 C57 C58 -1.1(12) . . . . ?
C56 C55 C63 C62 4.0(13) . . . . ?
C56 C60 C61 Cl7 179.6(6) . . . . ?
C56 C60 C61 C62 1.0(13) . . . . ?
C57 N7 C56 C55 179.9(7) . . . . ?
C57 N7 C56 C60 1.3(11) . . . . ?
C57 C58 C59 C60 0.6(13) . . . . ?
C58 C59 C60 C56 -0.3(13) . . . . ?
C58 C59 C60 C61 178.6(9) . . . . ?
C59 C60 C61 Cl7 0.7(13) . . . . ?
C59 C60 C61 C62 -177.8(9) . . . . ?
C60 C61 C62 C63 -1.4(15) . . . . ?
C61 C62 C63 C55 -1.4(15) . . . . ?
C63 C55 C56 N7 177.1(7) . . . . ?
C63 C55 C56 C60 -4.4(12) . . . . ?
C64 C65 C69 C68 -179.5(9) . . . . ?
C64 C65 C69 C70 1.4(13) . . . . ?
C65 N8 C66 C67 2.1(15) . . . . ?
C65 C64 C72 C71 -2.4(15) . . . . ?
C65 C69 C70 Cl8 175.9(7) . . . . ?
C65 C69 C70 C71 -3.6(16) . . . . ?
C66 N8 C65 C64 179.0(9) . . . . ?
C66 N8 C65 C69 -4.8(13) . . . . ?
C66 C67 C68 C69 -1.3(17) . . . . ?
C67 C68 C69 C65 -1.1(15) . . . . ?
C67 C68 C69 C70 177.8(11) . . . . ?
C68 C69 C70 Cl8 -3.1(16) . . . . ?
C68 C69 C70 C71 177.4(11) . . . . ?
C69 C70 C71 C72 2.8(17) . . . . ?
C70 C71 C72 C64 0.4(16) . . . . ?
C72 C64 C65 N8 177.7(9) . . . . ?
C72 C64 C65 C69 1.5(13) . . . . ?
N9 C73 C74 C75 -166.9(7) . . . . ?
N9 C77 C78 C79 178.2(8) . . . . ?
N9 C81 C82 C83 -171(2) . . . . ?
N9 C81 C82 C83A 168(5) . . . . ?
N9 C85 C86 C87 176.0(9) . . . . ?
C73 N9 C77 C78 -64.7(10) . . . . ?
C73 N9 C81 C82 -178.4(9) . . . . ?
C73 N9 C85 C86 64.1(11) . . . . ?
C73 C74 C75 C76 -162.6(8) . . . . ?
C77 N9 C73 C74 -48.1(10) . . . . ?
C77 N9 C81 C82 59.9(11) . . . . ?
C77 N9 C85 C86 -174.1(9) . . . . ?
C77 C78 C79 C80 168.4(9) . . . . ?
C81 N9 C73 C74 -169.4(8) . . . . ?
C81 N9 C77 C78 53.1(10) . . . . ?
C81 N9 C85 C86 -53.3(11) . . . . ?
C81 C82 C83 C84 -59(4) . . . . ?
C81 C82 C83A C84A 70(7) . . . . ?
C85 N9 C73 C74 69.6(10) . . . . ?
C85 N9 C77 C78 173.8(8) . . . . ?
C85 N9 C81 C82 -57.2(11) . . . . ?
C85 C86 C87 C88 -61.1(13) . . . . ?
N10 C89 C90 C91 176.6(12) . . . . ?
N10 C93 C94 C95 179.2(11) . . . . ?
N10 C97 C98 C99 -179.8(18) . . . . ?
N10 C97 C98A C99A 167(2) . . . . ?
N10 C101 C102 C103 -177(2) . . . . ?
N10 C101 C102 C1B 177.3(15) . . . . ?
C89 N10 C93 C94 -179.1(11) . . . . ?
C89 N10 C97 C98 -67.7(17) . . . . ?
C89 N10 C97 C98A -40(2) . . . . ?
C89 N10 C101 C102 64.9(13) . . . . ?
C89 C90 C91 C92 176.2(13) . . . . ?
C93 N10 C89 C90 -177.1(11) . . . . ?
C93 N10 C97 C98 52.3(17) . . . . ?
C93 N10 C97 C98A 80(2) . . . . ?
C93 N10 C101 C102 -52.9(12) . . . . ?
C93 C94 C95 C96 -174.4(11) . . . . ?
C97 N10 C89 C90 -54.7(14) . . . . ?
C97 N10 C93 C94 57.9(14) . . . . ?
C97 N10 C101 C102 -172.5(11) . . . . ?
C97 C98 C99 C100 -71(4) . . . . ?
C101 N10 C89 C90 64.3(14) . . . . ?
C101 N10 C93 C94 -58.4(13) . . . . ?
C101 N10 C97 C98 170.1(15) . . . . ?
C101 N10 C97 C98A -162.2(19) . . . . ?
C101 C102 C103 C104 -67(4) . . . . ?
C101 C102 C1B C1A -165(3) . . . . ?
C1C C99A C98A C97 164(3) . . . . ?
