#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:16:03 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705640.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_7705640
loop_
_publ_author_name
'Kalita, Pankaj'
'Nayak, Prakash'
'Ahmed, Naushad'
'Herrera, Juan Manuel'
'Venkatasubbaiah, Krishnan'
'Colacio, Enrique'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Seven-coordinate LnIII complexes assembled from a bulky 
 Mes acacH ligand: their synthesis, structure,
 photoluminescence and SMM behaviour.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15404
_journal_page_last               15416
_journal_paper_doi               10.1039/d0dt03054f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C66 H76 Dy N O7'
_chemical_formula_sum            'C66 H76 Dy N O7'
_chemical_formula_weight         1157.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-16
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2020-09-20 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                94.577(2)
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                105.841(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2208(4)
_cell_length_b                   13.7998(4)
_cell_length_c                   19.7289(7)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.23
_cell_volume                     3129.76(18)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72392
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.607
_diffrn_reflns_theta_min         1.547
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0991 before and 0.0490 after correction. The Ratio of minimum to maximum transmission is 0.7822. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         19101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0365
_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)+(0.0432P)²+0.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15039
_reflns_number_total             19101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03054f2.cif
_cod_data_source_block           vc_pk_419_dy_0m
_cod_depositor_comments
'Adding full bibliography for 7705640--7705643.cif.'
_cod_database_code               7705640
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C10(H10), C15(H15), C17(H17), C21(H21), C23(H23),
 C27(H27), C29(H29), C33(H33), C35(H35), C39(H39), C41(H41), C45(H45), C47(H47)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.61886(2) 0.42130(2) 0.72644(2) 0.03804(4) Uani 1 1 d . . . . .
O1 O 0.70816(15) 0.56936(11) 0.68778(9) 0.0491(4) Uani 1 1 d . . . . .
O2 O 0.77439(15) 0.50182(12) 0.81202(9) 0.0535(4) Uani 1 1 d . . . . .
O3 O 0.66977(17) 0.33606(12) 0.63897(9) 0.0546(4) Uani 1 1 d . . . . .
O4 O 0.67992(16) 0.29290(12) 0.77367(9) 0.0525(4) Uani 1 1 d . . . . .
O5 O 0.45377(14) 0.31374(11) 0.74687(9) 0.0493(4) Uani 1 1 d . . . . .
O6 O 0.52248(15) 0.52302(11) 0.77429(10) 0.0519(4) Uani 1 1 d . . . . .
O7 O 0.48233(16) 0.42732(12) 0.62672(9) 0.0546(4) Uani 1 1 d . . . . .
N1 N 0.3853(2) 0.49862(19) 0.54847(13) 0.0675(7) Uani 1 1 d . . . . .
C1 C 0.7885(2) 0.64913(16) 0.71612(14) 0.0468(5) Uani 1 1 d . . . . .
C2 C 0.8614(2) 0.65854(19) 0.77902(16) 0.0650(8) Uani 1 1 d . . . . .
H2 H 0.918713 0.720041 0.793776 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8557(2) 0.58299(17) 0.82221(13) 0.0487(5) Uani 1 1 d . . . . .
C4 C 0.6949(2) 0.21180(18) 0.74893(15) 0.0521(6) Uani 1 1 d . . . . .
C5 C 0.6917(3) 0.1848(2) 0.67861(15) 0.0645(8) Uani 1 1 d . . . . .
H5 H 0.697345 0.120618 0.664809 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6808(2) 0.24781(17) 0.62831(14) 0.0498(6) Uani 1 1 d . . . . .
C7 C 0.3624(2) 0.32183(17) 0.76539(13) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.3404(2) 0.41353(18) 0.78209(15) 0.0566(6) Uani 1 1 d . . . . .
H8 H 0.266896 0.411765 0.789849 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4229(2) 0.50865(17) 0.78790(13) 0.0481(5) Uani 1 1 d . . . . .
C10 C 0.4637(3) 0.5010(2) 0.60224(14) 0.0569(6) Uani 1 1 d . . . . .
H10 H 0.509785 0.564675 0.624063 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3117(4) 0.4026(3) 0.5112(3) 0.1244(18) Uani 1 1 d . . . . .
H11A H 0.343704 0.349222 0.524674 0.187 Uiso 1 1 calc R U . . .
H11B H 0.306725 0.404624 0.462324 0.187 Uiso 1 1 calc R U . . .
H11C H 0.235601 0.390214 0.521934 0.187 Uiso 1 1 calc R U . . .
C12 C 0.3662(5) 0.5891(3) 0.5229(2) 0.1165(16) Uani 1 1 d . . . . .
H12A H 0.291864 0.594125 0.529684 0.175 Uiso 1 1 calc R U . . .
H12B H 0.368372 0.585544 0.474314 0.175 Uiso 1 1 calc R U . . .
H12C H 0.425764 0.647836 0.547552 0.175 Uiso 1 1 calc R U . . .
C13 C 0.8060(2) 0.73754(16) 0.67460(14) 0.0490(6) Uani 1 1 d . . . . .
C14 C 0.7451(3) 0.80817(19) 0.68330(16) 0.0623(7) Uani 1 1 d . . . . .
C15 C 0.7649(3) 0.8892(2) 0.64441(19) 0.0729(9) Uani 1 1 d . . . . .
H15 H 0.725685 0.937569 0.649649 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8395(3) 0.9008(2) 0.59889(18) 0.0716(9) Uani 1 1 d . . . . .
C17 C 0.8969(3) 0.8294(2) 0.59139(16) 0.0663(8) Uani 1 1 d . . . . .
H17 H 0.947193 0.836082 0.560311 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8821(2) 0.74695(18) 0.62902(15) 0.0553(6) Uani 1 1 d . . . . .
C19 C 0.9554(2) 0.59483(19) 0.88126(14) 0.0550(6) Uani 1 1 d . . . . .
C20 C 1.0333(3) 0.5417(3) 0.87330(19) 0.0765(9) Uani 1 1 d . . . . .
C21 C 1.1279(3) 0.5535(3) 0.9267(2) 0.0903(11) Uani 1 1 d . . . . .
H21 H 1.180670 0.517538 0.920702 0.108 Uiso 1 1 calc R U . . .
C22 C 1.1462(3) 0.6152(3) 0.9871(2) 0.0862(11) Uani 1 1 d . . . . .
C23 C 1.0682(4) 0.6659(3) 0.9942(2) 0.1016(13) Uani 1 1 d . . . . .
H23 H 1.078657 0.707718 1.035557 0.122 Uiso 1 1 calc R U . . .
C24 C 0.9718(3) 0.6587(3) 0.94234(19) 0.0861(10) Uani 1 1 d . . . . .
C25 C 0.6774(3) 0.2087(2) 0.55409(15) 0.0587(7) Uani 1 1 d . . . . .
C26 C 0.5718(3) 0.1595(2) 0.51118(18) 0.0718(9) Uani 1 1 d . . . . .
C27 C 0.5711(5) 0.1248(3) 0.4432(2) 0.0967(13) Uani 1 1 d . . . . .
H27 H 0.500179 0.091782 0.414217 0.116 Uiso 1 1 calc R U . . .
C28 C 0.6681(7) 0.1367(3) 0.4172(2) 0.1140(18) Uani 1 1 d . . . . .
C29 C 0.7708(5) 0.1866(3) 0.4593(3) 0.1033(16) Uani 1 1 d . . . . .
H29 H 0.838186 0.195845 0.441377 0.124 Uiso 1 1 calc R U . . .
C30 C 0.7803(4) 0.2249(3) 0.5286(2) 0.0783(10) Uani 1 1 d . . . . .
C31 C 0.7181(3) 0.14070(19) 0.80012(15) 0.0614(7) Uani 1 1 d . . . . .
C32 C 0.6288(4) 0.0900(2) 0.83083(19) 0.0813(10) Uani 1 1 d . . . . .
C33 C 0.6524(5) 0.0269(3) 0.8793(2) 0.1098(16) Uani 1 1 d . . . . .
H33 H 0.592206 -0.009374 0.898885 0.132 Uiso 1 1 calc R U . . .
C34 C 0.7594(6) 0.0163(4) 0.8990(2) 0.124(2) Uani 1 1 d . . . . .
C35 C 0.8463(5) 0.0676(4) 0.8687(3) 0.1232(18) Uani 1 1 d . . . . .
H35 H 0.920289 0.061026 0.882048 0.148 Uiso 1 1 calc R U . . .
C36 C 0.8275(4) 0.1301(3) 0.8180(2) 0.0959(12) Uani 1 1 d . . . . .
C37 C 0.2748(2) 0.22314(17) 0.77052(13) 0.0469(5) Uani 1 1 d . . . . .
C38 C 0.2103(2) 0.1603(2) 0.71081(15) 0.0571(6) Uani 1 1 d . . . . .
C39 C 0.1380(3) 0.0662(2) 0.71666(17) 0.0690(8) Uani 1 1 d . . . . .
H39 H 0.094040 0.024350 0.676606 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1290(3) 0.0325(2) 0.78022(18) 0.0662(8) Uani 1 1 d . . . . .
C41 C 0.1918(3) 0.0962(2) 0.83845(16) 0.0649(7) Uani 1 1 d . . . . .
H41 H 0.185183 0.075233 0.881611 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2656(2) 0.1920(2) 0.83509(15) 0.0579(7) Uani 1 1 d . . . . .
C43 C 0.3932(3) 0.60131(18) 0.81616(15) 0.0553(6) Uani 1 1 d . . . . .
C44 C 0.3156(4) 0.6415(3) 0.77670(19) 0.0824(10) Uani 1 1 d . . . . .
C45 C 0.2916(4) 0.7259(3) 0.8078(2) 0.0991(13) Uani 1 1 d . . . . .
H45 H 0.240458 0.754222 0.781914 0.119 Uiso 1 1 calc R U . . .
C46 C 0.3401(4) 0.7686(3) 0.8749(3) 0.0940(13) Uani 1 1 d . . . . .
C47 C 0.4170(4) 0.7281(2) 0.9116(2) 0.0885(11) Uani 1 1 d . . . . .
H47 H 0.452033 0.757346 0.956828 0.106 Uiso 1 1 calc R U . . .
C48 C 0.4448(3) 0.6446(2) 0.88374(19) 0.0737(9) Uani 1 1 d . . . . .
C49 C 0.9497(3) 0.6719(3) 0.6214(2) 0.0833(10) Uani 1 1 d . . . . .
H49A H 1.016293 0.688982 0.658386 0.125 Uiso 1 1 calc R U . . .
H49B H 0.974507 0.674123 0.577739 0.125 Uiso 1 1 calc R U . . .
H49C H 0.901483 0.604831 0.623379 0.125 Uiso 1 1 calc R U . . .
C50 C 0.8584(4) 0.9913(3) 0.5584(2) 0.1078(15) Uani 1 1 d . . . . .
H50A H 0.786652 1.007262 0.545968 0.162 Uiso 1 1 calc R U . . .
H50B H 0.885426 0.974911 0.517208 0.162 Uiso 1 1 calc R U . . .
H50C H 0.915130 1.048788 0.586613 0.162 Uiso 1 1 calc R U . . .
C51 C 0.6618(4) 0.7983(3) 0.7327(2) 0.0935(12) Uani 1 1 d . . . . .
H51A H 0.585765 0.793150 0.707459 0.140 Uiso 1 1 calc R U . . .
H51B H 0.687165 0.856994 0.767178 0.140 Uiso 1 1 calc R U . . .
H51C H 0.659417 0.738436 0.754746 0.140 Uiso 1 1 calc R U . . .
C52 C 1.0183(5) 0.4727(5) 0.8067(3) 0.164(3) Uani 1 1 d . . . . .
H52A H 0.944650 0.421584 0.798898 0.246 Uiso 1 1 calc R U . . .
H52B H 1.079241 0.440643 0.810359 0.246 Uiso 1 1 calc R U . . .
H52C H 1.021599 0.511976 0.768708 0.246 Uiso 1 1 calc R U . . .
C53 C 1.2501(4) 0.6275(4) 1.0444(2) 0.1241(18) Uani 1 1 d . . . . .
H53A H 1.287992 0.577159 1.034298 0.186 Uiso 1 1 calc R U . . .
H53B H 1.224711 0.619142 1.087667 0.186 Uiso 1 1 calc R U . . .
H53C H 1.303303 0.694063 1.047524 0.186 Uiso 1 1 calc R U . . .
C54 C 0.8875(6) 0.7159(5) 0.9538(3) 0.178(3) Uani 1 1 d . . . . .
H54A H 0.872246 0.750106 0.914414 0.267 Uiso 1 1 calc R U . . .
H54B H 0.919557 0.764917 0.994533 0.267 Uiso 1 1 calc R U . . .
H54C H 0.816553 0.669338 0.959905 0.267 Uiso 1 1 calc R U . . .
C55 C 0.5098(4) 0.1027(4) 0.8148(3) 0.1239(18) Uani 1 1 d . . . . .
H55A H 0.513396 0.171683 0.829423 0.186 Uiso 1 1 calc R U . . .
H55B H 0.459489 0.057850 0.838812 0.186 Uiso 1 1 calc R U . . .
H55C H 0.480345 0.086633 0.765749 0.186 Uiso 1 1 calc R U . . .
C56 C 0.7806(8) -0.0517(5) 0.9545(3) 0.208(4) Uani 1 1 d . . . . .
H56A H 0.860585 -0.028999 0.977356 0.312 Uiso 1 1 calc R U . . .
H56B H 0.762060 -0.120668 0.933137 0.312 Uiso 1 1 calc R U . . .
H56C H 0.732407 -0.048066 0.987921 0.312 Uiso 1 1 calc R U . . .
C57 C 0.9262(5) 0.1832(5) 0.7845(4) 0.176(3) Uani 1 1 d . . . . .
H57A H 0.916869 0.247124 0.772931 0.265 Uiso 1 1 calc R U . . .
H57B H 0.926002 0.141483 0.743101 0.265 Uiso 1 1 calc R U . . .
H57C H 0.998504 0.194728 0.816159 0.265 Uiso 1 1 calc R U . . .
C58 C 0.8934(4) 0.2814(4) 0.5734(3) 0.1208(17) Uani 1 1 d . . . . .
H58A H 0.888544 0.345039 0.594104 0.181 Uiso 1 1 calc R U . . .
H58B H 0.952504 0.293683 0.545890 0.181 Uiso 1 1 calc R U . . .
H58C H 0.912243 0.241980 0.609080 0.181 Uiso 1 1 calc R U . . .
C59 C 0.6648(8) 0.0970(5) 0.3417(3) 0.190(4) Uani 1 1 d . . . . .
H59A H 0.631619 0.136748 0.311213 0.286 Uiso 1 1 calc R U . . .
H59B H 0.618458 0.027196 0.331546 0.286 Uiso 1 1 calc R U . . .
H59C H 0.742173 0.102037 0.335186 0.286 Uiso 1 1 calc R U . . .
C60 C 0.4608(4) 0.1456(3) 0.5370(2) 0.0965(12) Uani 1 1 d . . . . .
H60A H 0.462218 0.108128 0.575930 0.145 Uiso 1 1 calc R U . . .
H60B H 0.396861 0.108915 0.500708 0.145 Uiso 1 1 calc R U . . .
H60C H 0.452020 0.210906 0.550961 0.145 Uiso 1 1 calc R U . . .
C61 C 0.5257(4) 0.5984(4) 0.9274(2) 0.1210(18) Uani 1 1 d . . . . .
H61A H 0.507153 0.527331 0.910941 0.182 Uiso 1 1 calc R U . . .
H61B H 0.517229 0.606708 0.974806 0.182 Uiso 1 1 calc R U . . .
H61C H 0.604263 0.631753 0.924071 0.182 Uiso 1 1 calc R U . . .
C62 C 0.3064(6) 0.8579(3) 0.9084(3) 0.148(2) Uani 1 1 d . . . . .
H62A H 0.232803 0.832866 0.921736 0.223 Uiso 1 1 calc R U . . .
H62B H 0.301161 0.905141 0.875688 0.223 Uiso 1 1 calc R U . . .
H62C H 0.364287 0.891372 0.948577 0.223 Uiso 1 1 calc R U . . .
C63 C 0.2633(5) 0.5992(4) 0.7020(2) 0.132(2) Uani 1 1 d . . . . .
H63A H 0.323846 0.606075 0.675680 0.197 Uiso 1 1 calc R U . . .
H63B H 0.211190 0.635820 0.683610 0.197 Uiso 1 1 calc R U . . .
H63C H 0.221487 0.528619 0.699023 0.197 Uiso 1 1 calc R U . . .
C64 C 0.2172(4) 0.1944(3) 0.64027(18) 0.0972(13) Uani 1 1 d . . . . .
H64A H 0.231380 0.266710 0.643983 0.146 Uiso 1 1 calc R U . . .
H64B H 0.145364 0.161640 0.608712 0.146 Uiso 1 1 calc R U . . .
H64C H 0.279320 0.176421 0.623342 0.146 Uiso 1 1 calc R U . . .
C65 C 0.0491(4) -0.0710(3) 0.7851(2) 0.1063(14) Uani 1 1 d . . . . .
H65A H 0.071901 -0.091354 0.829384 0.159 Uiso 1 1 calc R U . . .
H65B H 0.053904 -0.119632 0.748961 0.159 Uiso 1 1 calc R U . . .
H65C H -0.029221 -0.067592 0.780071 0.159 Uiso 1 1 calc R U . . .
C66 C 0.3340(4) 0.2576(3) 0.90134(18) 0.0951(13) Uani 1 1 d . . . . .
H66A H 0.412689 0.286583 0.896375 0.143 Uiso 1 1 calc R U . . .
H66B H 0.332758 0.216920 0.938653 0.143 Uiso 1 1 calc R U . . .
H66C H 0.300233 0.310970 0.911251 0.143 Uiso 1 1 calc R U . . .
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 O4 135.00(6) . . ?
O1 Dy1 O6 82.21(6) . . ?
O1 Dy1 O7 77.04(6) . . ?
O2 Dy1 O1 74.52(6) . . ?
O2 Dy1 O4 74.85(6) . . ?
O2 Dy1 O6 86.69(7) . . ?
O2 Dy1 O7 149.84(6) . . ?
O3 Dy1 O1 87.88(6) . . ?
O3 Dy1 O2 111.96(7) . . ?
O3 Dy1 O4 74.07(6) . . ?
O3 Dy1 O6 155.75(7) . . ?
O3 Dy1 O7 76.53(6) . . ?
O4 Dy1 O7 134.24(6) . . ?
O5 Dy1 O1 148.83(6) . . ?
O5 Dy1 O2 123.04(6) . . ?
O5 Dy1 O3 105.50(6) . . ?
O5 Dy1 O4 76.16(6) . . ?
O5 Dy1 O6 74.18(6) . . ?
O5 Dy1 O7 78.92(6) . . ?
O6 Dy1 O4 127.69(6) . . ?
O6 Dy1 O7 79.69(7) . . ?
C1 O1 Dy1 133.76(15) . . ?
C3 O2 Dy1 136.79(15) . . ?
C6 O3 Dy1 134.01(15) . . ?
C4 O4 Dy1 134.39(16) . . ?
C7 O5 Dy1 136.52(14) . . ?
C9 O6 Dy1 134.77(15) . . ?
C10 O7 Dy1 129.26(18) . . ?
C10 N1 C11 120.2(3) . . ?
C10 N1 C12 123.2(3) . . ?
C11 N1 C12 116.6(3) . . ?
O1 C1 C2 125.2(2) . . ?
O1 C1 C13 115.7(2) . . ?
C2 C1 C13 119.0(2) . . ?
C1 C2 H2 117.5 . . ?
C1 C2 C3 125.0(2) . . ?
C3 C2 H2 117.5 . . ?
O2 C3 C2 123.2(2) . . ?
O2 C3 C19 117.6(2) . . ?
C2 C3 C19 119.0(2) . . ?
O4 C4 C5 124.4(2) . . ?
O4 C4 C31 116.2(2) . . ?
C5 C4 C31 119.4(2) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.1(2) . . ?
C6 C5 H5 118.0 . . ?
O3 C6 C5 125.1(2) . . ?
O3 C6 C25 116.2(2) . . ?
C5 C6 C25 118.6(2) . . ?
O5 C7 C8 124.5(2) . . ?
O5 C7 C37 115.5(2) . . ?
C8 C7 C37 119.9(2) . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.7(2) . . ?
C9 C8 H8 118.2 . . ?
O6 C9 C8 125.1(2) . . ?
O6 C9 C43 116.7(2) . . ?
C8 C9 C43 118.1(2) . . ?
O7 C10 N1 126.0(3) . . ?
O7 C10 H10 117.0 . . ?
N1 C10 H10 117.0 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C1 119.0(2) . . ?
C18 C13 C1 119.5(2) . . ?
C18 C13 C14 121.5(2) . . ?
C13 C14 C15 117.0(3) . . ?
C13 C14 C51 121.8(2) . . ?
C15 C14 C51 121.2(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C50 120.6(3) . . ?
C17 C16 C15 118.2(3) . . ?
C17 C16 C50 121.2(4) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 118.4(3) . . ?
C13 C18 C49 121.1(2) . . ?
C17 C18 C49 120.6(3) . . ?
C20 C19 C3 118.3(3) . . ?
C20 C19 C24 119.5(3) . . ?
C24 C19 C3 122.2(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C52 120.5(3) . . ?
C21 C20 C52 120.2(4) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C53 121.9(5) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C53 120.9(4) . . ?
C22 C23 H23 118.4 . . ?
C22 C23 C24 123.2(4) . . ?
C24 C23 H23 118.4 . . ?
C19 C24 C23 118.2(4) . . ?
C19 C24 C54 121.2(3) . . ?
C23 C24 C54 120.6(4) . . ?
C26 C25 C6 119.6(3) . . ?
C26 C25 C30 120.4(3) . . ?
C30 C25 C6 119.9(3) . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 C60 120.9(3) . . ?
C27 C26 C60 120.7(4) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 C59 121.9(6) . . ?
C29 C28 C59 120.0(6) . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.1(4) . . ?
C30 C29 H29 118.5 . . ?
C25 C30 C58 120.8(4) . . ?
C29 C30 C25 117.0(4) . . ?
C29 C30 C58 122.2(4) . . ?
C32 C31 C4 118.8(3) . . ?
C36 C31 C4 120.3(3) . . ?
C36 C31 C32 120.8(3) . . ?
C31 C32 C33 118.1(4) . . ?
C31 C32 C55 122.3(3) . . ?
C33 C32 C55 119.5(4) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C56 120.0(6) . . ?
C35 C34 C56 121.7(6) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 118.2(4) . . ?
C31 C36 C57 122.0(3) . . ?
C35 C36 C57 119.8(4) . . ?
C38 C37 C7 120.0(2) . . ?
C38 C37 C42 120.2(2) . . ?
C42 C37 C7 119.6(2) . . ?
C37 C38 C64 120.7(3) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 C64 120.3(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C65 120.9(3) . . ?
C41 C40 C39 118.1(3) . . ?
C41 C40 C65 121.0(3) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(3) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 118.8(2) . . ?
C37 C42 C66 122.1(2) . . ?
C41 C42 C66 119.1(3) . . ?
C44 C43 C9 121.6(3) . . ?
C48 C43 C9 117.8(2) . . ?
C48 C43 C44 120.6(3) . . ?
C43 C44 C45 117.5(4) . . ?
C43 C44 C63 121.5(3) . . ?
C45 C44 C63 120.9(3) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 C44 122.8(4) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C62 121.1(4) . . ?
C47 C46 C45 118.0(3) . . ?
C47 C46 C62 120.8(5) . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.1(4) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C61 120.4(3) . . ?
C47 C48 C43 119.1(3) . . ?
C47 C48 C61 120.5(3) . . ?
C18 C49 H49A 109.5 . . ?
C18 C49 H49B 109.5 . . ?
C18 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 109.5 . . ?
C14 C51 H51B 109.5 . . ?
C14 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C20 C52 H52A 109.5 . . ?
C20 C52 H52B 109.5 . . ?
C20 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C53 H53A 109.5 . . ?
C22 C53 H53B 109.5 . . ?
C22 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 109.5 . . ?
C24 C54 H54B 109.5 . . ?
C24 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C34 C56 H56A 109.5 . . ?
C34 C56 H56B 109.5 . . ?
C34 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C36 C57 H57A 109.5 . . ?
C36 C57 H57B 109.5 . . ?
C36 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C30 C58 H58A 109.5 . . ?
C30 C58 H58B 109.5 . . ?
C30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C28 C59 H59A 109.5 . . ?
C28 C59 H59B 109.5 . . ?
C28 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C26 C60 H60A 109.5 . . ?
C26 C60 H60B 109.5 . . ?
C26 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C46 C62 H62A 109.5 . . ?
C46 C62 H62B 109.5 . . ?
C46 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C63 H63A 109.5 . . ?
C44 C63 H63B 109.5 . . ?
C44 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C38 C64 H64A 109.5 . . ?
C38 C64 H64B 109.5 . . ?
C38 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C42 C66 H66A 109.5 . . ?
C42 C66 H66B 109.5 . . ?
C42 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
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 2.2920(15) . ?
Dy1 O2 2.2780(17) . ?
Dy1 O3 2.2755(17) . ?
Dy1 O4 2.3068(15) . ?
Dy1 O5 2.2725(16) . ?
Dy1 O6 2.3035(17) . ?
Dy1 O7 2.3839(17) . ?
O1 C1 1.273(3) . ?
O2 C3 1.254(3) . ?
O3 C6 1.267(3) . ?
O4 C4 1.256(3) . ?
O5 C7 1.261(3) . ?
O6 C9 1.255(3) . ?
O7 C10 1.219(3) . ?
N1 C10 1.299(4) . ?
N1 C11 1.442(5) . ?
N1 C12 1.446(4) . ?
C1 C2 1.377(4) . ?
C1 C13 1.510(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 C19 1.504(4) . ?
C4 C5 1.399(4) . ?
C4 C31 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 C25 1.509(4) . ?
C7 C8 1.389(3) . ?
C7 C37 1.507(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(3) . ?
C9 C43 1.511(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.395(4) . ?
C13 C18 1.385(4) . ?
C14 C15 1.396(4) . ?
C14 C51 1.508(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(5) . ?
C16 C17 1.368(5) . ?
C16 C50 1.520(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 C49 1.503(4) . ?
C19 C20 1.371(4) . ?
C19 C24 1.387(5) . ?
C20 C21 1.394(5) . ?
C20 C52 1.514(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.357(6) . ?
C22 C23 1.346(6) . ?
C22 C53 1.516(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(5) . ?
C24 C54 1.492(6) . ?
C25 C26 1.383(5) . ?
C25 C30 1.400(4) . ?
C26 C27 1.386(5) . ?
C26 C60 1.496(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(7) . ?
C28 C29 1.355(7) . ?
C28 C59 1.535(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.400(6) . ?
C30 C58 1.482(6) . ?
C31 C32 1.384(5) . ?
C31 C36 1.376(5) . ?
C32 C33 1.390(4) . ?
C32 C55 1.496(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(7) . ?
C34 C35 1.360(8) . ?
C34 C56 1.534(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(5) . ?
C36 C57 1.512(7) . ?
C37 C38 1.385(4) . ?
C37 C42 1.389(4) . ?
C38 C39 1.382(4) . ?
C38 C64 1.512(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 C41 1.364(4) . ?
C40 C65 1.515(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.396(4) . ?
C42 C66 1.505(4) . ?
C43 C44 1.388(4) . ?
C43 C48 1.386(4) . ?
C44 C45 1.397(5) . ?
C44 C63 1.507(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(6) . ?
C46 C47 1.359(6) . ?
C46 C62 1.536(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.386(4) . ?
C48 C61 1.509(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
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 13.5(4) . . . . ?
Dy1 O1 C1 C13 -169.13(17) . . . . ?
Dy1 O2 C3 C2 8.6(4) . . . . ?
Dy1 O2 C3 C19 -166.94(19) . . . . ?
Dy1 O3 C6 C5 -17.5(4) . . . . ?
Dy1 O3 C6 C25 160.2(2) . . . . ?
Dy1 O4 C4 C5 9.9(4) . . . . ?
Dy1 O4 C4 C31 -170.34(19) . . . . ?
Dy1 O5 C7 C8 -2.4(4) . . . . ?
Dy1 O5 C7 C37 179.05(16) . . . . ?
Dy1 O6 C9 C8 6.9(4) . . . . ?
Dy1 O6 C9 C43 -176.37(17) . . . . ?
Dy1 O7 C10 N1 -178.0(2) . . . . ?
O1 C1 C2 C3 -2.1(5) . . . . ?
O1 C1 C13 C14 90.4(3) . . . . ?
O1 C1 C13 C18 -89.8(3) . . . . ?
O2 C3 C19 C20 74.6(4) . . . . ?
O2 C3 C19 C24 -106.6(3) . . . . ?
O3 C6 C25 C26 -86.9(3) . . . . ?
O3 C6 C25 C30 91.4(3) . . . . ?
O4 C4 C5 C6 5.3(5) . . . . ?
O4 C4 C31 C32 70.3(4) . . . . ?
O4 C4 C31 C36 -106.9(4) . . . . ?
O5 C7 C8 C9 -7.5(4) . . . . ?
O5 C7 C37 C38 -73.1(3) . . . . ?
O5 C7 C37 C42 102.0(3) . . . . ?
O6 C9 C43 C44 108.4(3) . . . . ?
O6 C9 C43 C48 -72.6(3) . . . . ?
C1 C2 C3 O2 -8.7(5) . . . . ?
C1 C2 C3 C19 166.8(3) . . . . ?
C1 C13 C14 C15 179.3(3) . . . . ?
C1 C13 C14 C51 -0.4(4) . . . . ?
C1 C13 C18 C17 -179.9(2) . . . . ?
C1 C13 C18 C49 -1.5(4) . . . . ?
C2 C1 C13 C14 -92.1(3) . . . . ?
C2 C1 C13 C18 87.7(3) . . . . ?
C2 C3 C19 C20 -101.2(3) . . . . ?
C2 C3 C19 C24 77.6(4) . . . . ?
C3 C19 C20 C21 178.4(3) . . . . ?
C3 C19 C20 C52 -0.3(5) . . . . ?
C3 C19 C24 C23 -179.2(3) . . . . ?
C3 C19 C24 C54 2.8(6) . . . . ?
C4 C5 C6 O3 -1.7(5) . . . . ?
C4 C5 C6 C25 -179.4(3) . . . . ?
C4 C31 C32 C33 -178.3(3) . . . . ?
C4 C31 C32 C55 0.4(5) . . . . ?
C4 C31 C36 C35 176.4(4) . . . . ?
C4 C31 C36 C57 -3.8(6) . . . . ?
C5 C4 C31 C32 -109.9(3) . . . . ?
C5 C4 C31 C36 72.8(4) . . . . ?
C5 C6 C25 C26 91.0(3) . . . . ?
C5 C6 C25 C30 -90.7(3) . . . . ?
C6 C25 C26 C27 179.7(3) . . . . ?
C6 C25 C26 C60 0.8(4) . . . . ?
C6 C25 C30 C29 180.0(3) . . . . ?
C6 C25 C30 C58 -0.8(4) . . . . ?
C7 C8 C9 O6 5.2(5) . . . . ?
C7 C8 C9 C43 -171.5(3) . . . . ?
C7 C37 C38 C39 174.4(3) . . . . ?
C7 C37 C38 C64 -6.6(4) . . . . ?
C7 C37 C42 C41 -174.2(3) . . . . ?
C7 C37 C42 C66 4.8(4) . . . . ?
C8 C7 C37 C38 108.3(3) . . . . ?
C8 C7 C37 C42 -76.6(3) . . . . ?
C8 C9 C43 C44 -74.6(4) . . . . ?
C8 C9 C43 C48 104.3(3) . . . . ?
C9 C43 C44 C45 178.5(3) . . . . ?
C9 C43 C44 C63 -4.3(5) . . . . ?
C9 C43 C48 C47 -178.4(3) . . . . ?
C9 C43 C48 C61 -1.2(5) . . . . ?
C11 N1 C10 O7 -1.0(5) . . . . ?
C12 N1 C10 O7 178.8(3) . . . . ?
C13 C1 C2 C3 -179.4(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C13 C18 C49 178.4(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C14 C15 C16 C50 -179.4(3) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C16 C17 C18 C49 -177.8(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C18 C13 C14 C51 179.8(3) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C20 C19 C24 C54 -178.4(5) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C53 -179.6(4) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C19 1.2(6) . . . . ?
C22 C23 C24 C54 179.2(5) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C24 C19 C20 C52 -179.1(4) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C26 C25 C30 C58 177.4(3) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C28 C59 179.6(4) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C28 C29 C30 C58 -178.5(4) . . . . ?
C30 C25 C26 C27 1.5(4) . . . . ?
C30 C25 C26 C60 -177.4(3) . . . . ?
C31 C4 C5 C6 -174.4(3) . . . . ?
C31 C32 C33 C34 2.4(6) . . . . ?
C32 C31 C36 C35 -0.7(6) . . . . ?
C32 C31 C36 C57 179.0(5) . . . . ?
C32 C33 C34 C35 -1.7(8) . . . . ?
C32 C33 C34 C56 177.9(5) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C31 1.5(7) . . . . ?
C34 C35 C36 C57 -178.3(6) . . . . ?
C36 C31 C32 C33 -1.1(5) . . . . ?
C36 C31 C32 C55 177.6(4) . . . . ?
C37 C7 C8 C9 171.0(3) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C37 C42 C41 0.9(4) . . . . ?
C38 C37 C42 C66 179.9(3) . . . . ?
C38 C39 C40 C41 1.8(5) . . . . ?
C38 C39 C40 C65 -179.9(3) . . . . ?
C39 C40 C41 C42 -1.5(5) . . . . ?
C40 C41 C42 C37 0.2(5) . . . . ?
C40 C41 C42 C66 -178.8(3) . . . . ?
C42 C37 C38 C39 -0.6(4) . . . . ?
C42 C37 C38 C64 178.4(3) . . . . ?
C43 C44 C45 C46 -0.8(6) . . . . ?
C44 C43 C48 C47 0.5(5) . . . . ?
C44 C43 C48 C61 177.7(4) . . . . ?
C44 C45 C46 C47 1.7(6) . . . . ?
C44 C45 C46 C62 -176.7(4) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C46 C47 C48 C43 0.5(6) . . . . ?
C46 C47 C48 C61 -176.8(4) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
C48 C43 C44 C63 176.8(4) . . . . ?
C50 C16 C17 C18 178.8(3) . . . . ?
C51 C14 C15 C16 -179.8(3) . . . . ?
C52 C20 C21 C22 179.2(5) . . . . ?
C53 C22 C23 C24 178.8(4) . . . . ?
C55 C32 C33 C34 -176.4(5) . . . . ?
C56 C34 C35 C36 -179.8(5) . . . . ?
C59 C28 C29 C30 -180.0(4) . . . . ?
C60 C26 C27 C28 179.0(4) . . . . ?
C62 C46 C47 C48 176.9(4) . . . . ?
C63 C44 C45 C46 -177.9(4) . . . . ?
C64 C38 C39 C40 -179.8(3) . . . . ?
C65 C40 C41 C42 -179.8(3) . . . . ?
