#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:16:03 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705643.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_7705643
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 N O7 Tb'
_chemical_formula_sum            'C66 H76 N O7 Tb'
_chemical_formula_weight         1154.19
_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             2020-09-17
_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                94.6660(10)
_cell_angle_beta                 99.1700(10)
_cell_angle_gamma                106.0000(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2338(3)
_cell_length_b                   13.8401(3)
_cell_length_c                   19.6751(5)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.48
_cell_volume                     3133.69(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.753
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0687 before and 0.0384 after correction. The Ratio of minimum to maximum transmission is 0.6684. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         19073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+0.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16171
_reflns_number_total             19073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03054f2.cif
_cod_data_source_block           vc_pk_419_tb_0m
_cod_depositor_comments
'Adding full bibliography for 7705640--7705643.cif.'
_cod_database_code               7705643
_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
Tb1 Tb 0.61808(2) 0.42134(2) 0.72623(2) 0.03459(3) Uani 1 1 d . . . . .
O1 O 0.70852(12) 0.57059(9) 0.68769(7) 0.0447(3) Uani 1 1 d . . . . .
O2 O 0.77398(13) 0.50236(10) 0.81207(7) 0.0492(3) Uani 1 1 d . . . . .
O3 O 0.66912(15) 0.33505(11) 0.63788(8) 0.0507(4) Uani 1 1 d . . . . .
O4 O 0.67876(14) 0.29234(10) 0.77302(7) 0.0470(3) Uani 1 1 d . . . . .
O5 O 0.45165(12) 0.31364(9) 0.74689(8) 0.0460(3) Uani 1 1 d . . . . .
O6 O 0.51971(13) 0.52290(10) 0.77393(8) 0.0492(3) Uani 1 1 d . . . . .
O7 O 0.48215(14) 0.42794(11) 0.62585(8) 0.0509(3) Uani 1 1 d . . . . .
N1 N 0.3848(2) 0.49925(17) 0.54833(11) 0.0651(6) Uani 1 1 d . . . . .
C1 C 0.78876(18) 0.64940(13) 0.71594(11) 0.0422(4) Uani 1 1 d . . . . .
C2 C 0.8619(2) 0.65908(16) 0.77906(13) 0.0597(6) Uani 1 1 d . . . . .
H2 H 0.919380 0.720434 0.793787 0.072 Uiso 1 1 calc R U . . .
C3 C 0.85565(18) 0.58341(15) 0.82213(11) 0.0454(4) Uani 1 1 d . . . . .
C4 C 0.6930(2) 0.21085(15) 0.74837(11) 0.0472(5) Uani 1 1 d . . . . .
C5 C 0.6890(2) 0.18366(17) 0.67794(12) 0.0587(6) Uani 1 1 d . . . . .
H5 H 0.693871 0.119329 0.664141 0.070 Uiso 1 1 calc R U . . .
C6 C 0.67822(19) 0.24619(15) 0.62703(11) 0.0458(4) Uani 1 1 d . . . . .
C7 C 0.36047(17) 0.32179(14) 0.76549(10) 0.0401(4) Uani 1 1 d . . . . .
C8 C 0.3384(2) 0.41332(16) 0.78234(13) 0.0521(5) Uani 1 1 d . . . . .
H8 H 0.265005 0.411161 0.790469 0.063 Uiso 1 1 calc R U . . .
C9 C 0.41998(19) 0.50844(15) 0.78780(11) 0.0439(4) Uani 1 1 d . . . . .
C10 C 0.4630(2) 0.50152(17) 0.60195(12) 0.0542(5) Uani 1 1 d . . . . .
H10 H 0.508559 0.565061 0.624182 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3657(4) 0.5904(3) 0.52352(19) 0.1160(15) Uani 1 1 d . . . . .
H11A H 0.290455 0.593951 0.529525 0.174 Uiso 1 1 calc R U . . .
H11B H 0.370122 0.588655 0.475175 0.174 Uiso 1 1 calc R U . . .
H11C H 0.423805 0.648951 0.549465 0.174 Uiso 1 1 calc R U . . .
C12 C 0.3122(4) 0.4028(3) 0.5106(2) 0.1218(16) Uani 1 1 d . . . . .
H12A H 0.347898 0.350754 0.521224 0.183 Uiso 1 1 calc R U . . .
H12B H 0.302699 0.406768 0.461664 0.183 Uiso 1 1 calc R U . . .
H12C H 0.237810 0.386884 0.524049 0.183 Uiso 1 1 calc R U . . .
C13 C 0.80646(18) 0.73812(13) 0.67494(11) 0.0446(5) Uani 1 1 d . . . . .
C14 C 0.7462(2) 0.80836(16) 0.68367(13) 0.0571(6) Uani 1 1 d . . . . .
C15 C 0.7661(3) 0.89011(17) 0.64547(16) 0.0682(7) Uani 1 1 d . . . . .
H15 H 0.727659 0.938627 0.651570 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8405(2) 0.90148(18) 0.59912(15) 0.0670(7) Uani 1 1 d . . . . .
C17 C 0.8973(2) 0.83041(19) 0.59133(14) 0.0629(6) Uani 1 1 d . . . . .
H17 H 0.947469 0.837231 0.559944 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8829(2) 0.74781(16) 0.62879(12) 0.0514(5) Uani 1 1 d . . . . .
C19 C 0.95507(19) 0.59566(16) 0.88145(11) 0.0505(5) Uani 1 1 d . . . . .
C20 C 1.0309(2) 0.5404(2) 0.87441(16) 0.0725(7) Uani 1 1 d . . . . .
C21 C 1.1254(3) 0.5527(3) 0.92787(19) 0.0878(10) Uani 1 1 d . . . . .
H21 H 1.177479 0.516053 0.922453 0.105 Uiso 1 1 calc R U . . .
C22 C 1.1438(3) 0.6165(3) 0.98765(15) 0.0808(9) Uani 1 1 d . . . . .
C23 C 1.0677(3) 0.6686(3) 0.99406(15) 0.0947(11) Uani 1 1 d . . . . .
H23 H 1.078987 0.712004 1.034890 0.114 Uiso 1 1 calc R U . . .
C24 C 0.9718(3) 0.6608(2) 0.94200(15) 0.0782(8) Uani 1 1 d . . . . .
C25 C 0.6752(2) 0.20716(16) 0.55293(12) 0.0528(6) Uani 1 1 d . . . . .
C26 C 0.5688(3) 0.1584(2) 0.51022(14) 0.0664(7) Uani 1 1 d . . . . .
C27 C 0.5676(4) 0.1234(2) 0.44173(16) 0.0907(10) Uani 1 1 d . . . . .
H27 H 0.496514 0.090470 0.413073 0.109 Uiso 1 1 calc R U . . .
C28 C 0.6642(5) 0.1349(3) 0.41492(18) 0.1014(14) Uani 1 1 d . . . . .
C29 C 0.7673(4) 0.1839(3) 0.4568(2) 0.0934(12) Uani 1 1 d . . . . .
H29 H 0.834505 0.192486 0.438665 0.112 Uiso 1 1 calc R U . . .
C30 C 0.7771(3) 0.2225(2) 0.52670(16) 0.0715(8) Uani 1 1 d . . . . .
C31 C 0.7155(3) 0.13996(17) 0.79935(12) 0.0577(6) Uani 1 1 d . . . . .
C32 C 0.6272(3) 0.0912(2) 0.83134(15) 0.0757(8) Uani 1 1 d . . . . .
C33 C 0.6506(4) 0.0280(3) 0.87994(18) 0.1052(14) Uani 1 1 d . . . . .
H33 H 0.590706 -0.007504 0.900207 0.126 Uiso 1 1 calc R U . . .
C34 C 0.7571(5) 0.0165(3) 0.89875(18) 0.1186(18) Uani 1 1 d . . . . .
C35 C 0.8426(5) 0.0656(3) 0.8670(2) 0.1161(15) Uani 1 1 d . . . . .
H35 H 0.916005 0.057937 0.879593 0.139 Uiso 1 1 calc R U . . .
C36 C 0.8249(3) 0.1280(3) 0.81569(18) 0.0890(10) Uani 1 1 d . . . . .
C37 C 0.27311(17) 0.22330(14) 0.77078(11) 0.0425(4) Uani 1 1 d . . . . .
C38 C 0.20978(19) 0.16006(17) 0.71042(12) 0.0526(5) Uani 1 1 d . . . . .
C39 C 0.1381(2) 0.06531(19) 0.71683(14) 0.0648(7) Uani 1 1 d . . . . .
H39 H 0.095379 0.022640 0.676800 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1280(2) 0.03236(17) 0.78054(14) 0.0608(6) Uani 1 1 d . . . . .
C41 C 0.1903(2) 0.09652(18) 0.83887(13) 0.0606(6) Uani 1 1 d . . . . .
H41 H 0.183922 0.075548 0.882165 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2631(2) 0.19239(16) 0.83540(12) 0.0523(5) Uani 1 1 d . . . . .
C43 C 0.3902(2) 0.60019(16) 0.81591(12) 0.0517(5) Uani 1 1 d . . . . .
C44 C 0.3130(3) 0.6405(2) 0.77725(16) 0.0788(9) Uani 1 1 d . . . . .
C45 C 0.2885(4) 0.7247(3) 0.8082(2) 0.0950(12) Uani 1 1 d . . . . .
H45 H 0.236981 0.752321 0.782354 0.114 Uiso 1 1 calc R U . . .
C46 C 0.3372(4) 0.7679(2) 0.8748(2) 0.0886(11) Uani 1 1 d . . . . .
C47 C 0.4148(3) 0.7282(2) 0.91119(19) 0.0859(10) Uani 1 1 d . . . . .
H47 H 0.450577 0.758310 0.956180 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4427(3) 0.6444(2) 0.88378(16) 0.0699(7) Uani 1 1 d . . . . .
C49 C 0.9498(3) 0.6731(2) 0.62059(18) 0.0767(8) Uani 1 1 d . . . . .
H49A H 1.017135 0.690560 0.656891 0.115 Uiso 1 1 calc R U . . .
H49B H 0.973272 0.674528 0.576295 0.115 Uiso 1 1 calc R U . . .
H49C H 0.901872 0.606215 0.623321 0.115 Uiso 1 1 calc R U . . .
C50 C 0.8592(3) 0.9915(2) 0.5589(2) 0.1003(12) Uani 1 1 d . . . . .
H50A H 0.901438 1.052156 0.589917 0.150 Uiso 1 1 calc R U . . .
H50B H 0.785603 0.997642 0.537554 0.150 Uiso 1 1 calc R U . . .
H50C H 0.902512 0.981811 0.523573 0.150 Uiso 1 1 calc R U . . .
C51 C 0.6637(3) 0.7990(2) 0.7336(2) 0.0896(10) Uani 1 1 d . . . . .
H51A H 0.652931 0.734812 0.750963 0.134 Uiso 1 1 calc R U . . .
H51B H 0.590477 0.803317 0.710068 0.134 Uiso 1 1 calc R U . . .
H51C H 0.694919 0.852772 0.771623 0.134 Uiso 1 1 calc R U . . .
C52 C 1.0148(4) 0.4694(4) 0.8083(3) 0.155(2) Uani 1 1 d . . . . .
H52A H 0.937467 0.423918 0.798317 0.233 Uiso 1 1 calc R U . . .
H52B H 1.069389 0.431135 0.814182 0.233 Uiso 1 1 calc R U . . .
H52C H 1.027201 0.508282 0.770476 0.233 Uiso 1 1 calc R U . . .
C53 C 1.2476(3) 0.6283(4) 1.04487(19) 0.1233(17) Uani 1 1 d . . . . .
H53A H 1.289145 0.582062 1.032396 0.185 Uiso 1 1 calc R U . . .
H53B H 1.221502 0.613666 1.087450 0.185 Uiso 1 1 calc R U . . .
H53C H 1.297622 0.696545 1.050933 0.185 Uiso 1 1 calc R U . . .
C54 C 0.8906(5) 0.7221(5) 0.9518(3) 0.168(3) Uani 1 1 d . . . . .
H54A H 0.859765 0.738409 0.907645 0.253 Uiso 1 1 calc R U . . .
H54B H 0.931603 0.783567 0.982314 0.253 Uiso 1 1 calc R U . . .
H54C H 0.828321 0.683662 0.971663 0.253 Uiso 1 1 calc R U . . .
C55 C 0.5093(4) 0.1056(3) 0.8168(2) 0.1088(13) Uani 1 1 d . . . . .
H55A H 0.513872 0.173689 0.834216 0.163 Uiso 1 1 calc R U . . .
H55B H 0.457896 0.058714 0.839264 0.163 Uiso 1 1 calc R U . . .
H55C H 0.480476 0.093547 0.767609 0.163 Uiso 1 1 calc R U . . .
C56 C 0.7781(7) -0.0506(5) 0.9542(3) 0.196(3) Uani 1 1 d . . . . .
H56A H 0.753588 -0.120148 0.933444 0.294 Uiso 1 1 calc R U . . .
H56B H 0.734883 -0.042522 0.989774 0.294 Uiso 1 1 calc R U . . .
H56C H 0.859185 -0.031248 0.974138 0.294 Uiso 1 1 calc R U . . .
C57 C 0.9223(4) 0.1796(4) 0.7808(3) 0.154(2) Uani 1 1 d . . . . .
H57A H 0.937244 0.130241 0.749183 0.231 Uiso 1 1 calc R U . . .
H57B H 0.990746 0.211038 0.815255 0.231 Uiso 1 1 calc R U . . .
H57C H 0.900829 0.230200 0.755609 0.231 Uiso 1 1 calc R U . . .
C58 C 0.8902(3) 0.2781(3) 0.5712(2) 0.1101(13) Uani 1 1 d . . . . .
H58A H 0.892819 0.347450 0.582967 0.165 Uiso 1 1 calc R U . . .
H58B H 0.951343 0.275451 0.546619 0.165 Uiso 1 1 calc R U . . .
H58C H 0.899921 0.247331 0.612912 0.165 Uiso 1 1 calc R U . . .
C59 C 0.6597(7) 0.0939(4) 0.3393(2) 0.171(3) Uani 1 1 d . . . . .
H59A H 0.631234 0.135970 0.308853 0.256 Uiso 1 1 calc R U . . .
H59B H 0.608967 0.025802 0.328896 0.256 Uiso 1 1 calc R U . . .
H59C H 0.736022 0.094386 0.333015 0.256 Uiso 1 1 calc R U . . .
C60 C 0.4574(3) 0.1456(3) 0.53643(19) 0.0898(9) Uani 1 1 d . . . . .
H60A H 0.455847 0.104373 0.573435 0.135 Uiso 1 1 calc R U . . .
H60B H 0.393161 0.113322 0.499274 0.135 Uiso 1 1 calc R U . . .
H60C H 0.452054 0.210853 0.553306 0.135 Uiso 1 1 calc R U . . .
C61 C 0.5247(4) 0.5998(3) 0.9270(2) 0.1197(16) Uani 1 1 d . . . . .
H61A H 0.498428 0.527231 0.916538 0.180 Uiso 1 1 calc R U . . .
H61B H 0.527221 0.618937 0.975323 0.180 Uiso 1 1 calc R U . . .
H61C H 0.600736 0.624793 0.916581 0.180 Uiso 1 1 calc R U . . .
C62 C 0.3048(5) 0.8571(3) 0.9088(3) 0.140(2) Uani 1 1 d . . . . .
H62A H 0.238418 0.831740 0.929543 0.209 Uiso 1 1 calc R U . . .
H62B H 0.286995 0.898355 0.874175 0.209 Uiso 1 1 calc R U . . .
H62C H 0.368679 0.897077 0.943899 0.209 Uiso 1 1 calc R U . . .
C63 C 0.2596(5) 0.5973(4) 0.70201(19) 0.1329(19) Uani 1 1 d . . . . .
H63A H 0.317633 0.614600 0.673824 0.199 Uiso 1 1 calc R U . . .
H63B H 0.197757 0.625052 0.686287 0.199 Uiso 1 1 calc R U . . .
H63C H 0.229818 0.524843 0.698362 0.199 Uiso 1 1 calc R U . . .
C64 C 0.2175(3) 0.1939(3) 0.63949(14) 0.0923(11) Uani 1 1 d . . . . .
H64A H 0.203980 0.258924 0.638919 0.138 Uiso 1 1 calc R U . . .
H64B H 0.160193 0.145370 0.604775 0.138 Uiso 1 1 calc R U . . .
H64C H 0.293172 0.198658 0.629863 0.138 Uiso 1 1 calc R U . . .
C65 C 0.0495(3) -0.0716(2) 0.7857(2) 0.0985(12) Uani 1 1 d . . . . .
H65A H 0.060972 -0.085101 0.832982 0.148 Uiso 1 1 calc R U . . .
H65B H 0.067429 -0.122015 0.756657 0.148 Uiso 1 1 calc R U . . .
H65C H -0.029817 -0.073498 0.770701 0.148 Uiso 1 1 calc R U . . .
C66 C 0.3309(3) 0.2580(2) 0.90197(14) 0.0881(11) Uani 1 1 d . . . . .
H66A H 0.410652 0.284038 0.898054 0.132 Uiso 1 1 calc R U . . .
H66B H 0.325506 0.218408 0.939810 0.132 Uiso 1 1 calc R U . . .
H66C H 0.299814 0.313472 0.910436 0.132 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'
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'
Tb Tb -0.1723 4.1537 '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 Tb1 O4 134.99(5) . . ?
O1 Tb1 O6 82.11(5) . . ?
O1 Tb1 O7 76.94(5) . . ?
O2 Tb1 O1 74.22(5) . . ?
O2 Tb1 O3 112.02(6) . . ?
O2 Tb1 O4 75.13(5) . . ?
O2 Tb1 O6 87.20(6) . . ?
O2 Tb1 O7 149.52(5) . . ?
O3 Tb1 O1 88.37(5) . . ?
O3 Tb1 O4 73.62(5) . . ?
O3 Tb1 O6 155.39(6) . . ?
O3 Tb1 O7 76.53(6) . . ?
O4 Tb1 O6 128.18(5) . . ?
O4 Tb1 O7 134.19(5) . . ?
O5 Tb1 O1 148.64(5) . . ?
O5 Tb1 O2 123.20(5) . . ?
O5 Tb1 O3 105.35(5) . . ?
O5 Tb1 O4 76.36(5) . . ?
O5 Tb1 O6 73.78(5) . . ?
O5 Tb1 O7 79.06(5) . . ?
O6 Tb1 O7 79.22(6) . . ?
C1 O1 Tb1 133.81(12) . . ?
C3 O2 Tb1 136.87(13) . . ?
C6 O3 Tb1 133.83(13) . . ?
C4 O4 Tb1 134.93(13) . . ?
C7 O5 Tb1 136.57(12) . . ?
C9 O6 Tb1 135.10(12) . . ?
C10 O7 Tb1 129.35(15) . . ?
C10 N1 C11 122.8(3) . . ?
C10 N1 C12 119.9(2) . . ?
C12 N1 C11 117.3(3) . . ?
O1 C1 C2 125.65(17) . . ?
O1 C1 C13 115.77(17) . . ?
C2 C1 C13 118.55(17) . . ?
C1 C2 H2 117.7 . . ?
C1 C2 C3 124.62(18) . . ?
C3 C2 H2 117.7 . . ?
O2 C3 C2 123.44(19) . . ?
O2 C3 C19 117.69(18) . . ?
C2 C3 C19 118.75(18) . . ?
O4 C4 C5 124.05(18) . . ?
O4 C4 C31 116.57(19) . . ?
C5 C4 C31 119.38(19) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 C4 124.44(19) . . ?
C6 C5 H5 117.8 . . ?
O3 C6 C5 124.9(2) . . ?
O3 C6 C25 116.27(17) . . ?
C5 C6 C25 118.86(18) . . ?
O5 C7 C8 124.70(17) . . ?
O5 C7 C37 115.35(17) . . ?
C8 C7 C37 119.93(18) . . ?
C7 C8 H8 118.0 . . ?
C7 C8 C9 124.0(2) . . ?
C9 C8 H8 118.0 . . ?
O6 C9 C8 124.75(18) . . ?
O6 C9 C43 116.82(18) . . ?
C8 C9 C43 118.3(2) . . ?
O7 C10 N1 126.0(2) . . ?
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 119.6(2) . . ?
C14 C13 C18 121.18(19) . . ?
C18 C13 C1 119.26(19) . . ?
C13 C14 C15 117.8(2) . . ?
C13 C14 C51 121.7(2) . . ?
C15 C14 C51 120.4(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C50 120.4(3) . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 C50 121.4(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.3(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 118.1(2) . . ?
C13 C18 C49 121.1(2) . . ?
C17 C18 C49 120.8(2) . . ?
C20 C19 C3 118.3(2) . . ?
C20 C19 C24 119.6(2) . . ?
C24 C19 C3 122.1(2) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 C52 120.5(3) . . ?
C21 C20 C52 120.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C53 120.9(4) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 C53 121.3(4) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123.0(3) . . ?
C24 C23 H23 118.5 . . ?
C19 C24 C23 118.2(3) . . ?
C19 C24 C54 121.2(3) . . ?
C23 C24 C54 120.5(3) . . ?
C26 C25 C6 119.0(2) . . ?
C26 C25 C30 120.3(2) . . ?
C30 C25 C6 120.7(3) . . ?
C25 C26 C27 118.2(3) . . ?
C25 C26 C60 121.2(2) . . ?
C27 C26 C60 120.5(3) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C59 121.7(5) . . ?
C29 C28 C59 120.3(5) . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.9(3) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 C29 117.4(3) . . ?
C25 C30 C58 120.5(3) . . ?
C29 C30 C58 122.1(3) . . ?
C32 C31 C4 119.0(2) . . ?
C32 C31 C36 121.1(2) . . ?
C36 C31 C4 119.9(3) . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C55 122.4(2) . . ?
C33 C32 C55 119.5(3) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(4) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 C56 120.0(5) . . ?
C35 C34 C33 118.2(3) . . ?
C35 C34 C56 121.8(5) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.7(4) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C35 117.3(4) . . ?
C31 C36 C57 122.0(3) . . ?
C35 C36 C57 120.7(4) . . ?
C38 C37 C7 119.56(19) . . ?
C42 C37 C7 119.79(17) . . ?
C42 C37 C38 120.44(19) . . ?
C37 C38 C64 121.0(2) . . ?
C39 C38 C37 118.3(2) . . ?
C39 C38 C64 120.7(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(2) . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C65 121.0(2) . . ?
C41 C40 C39 118.1(2) . . ?
C41 C40 C65 121.0(3) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(2) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C41 118.9(2) . . ?
C37 C42 C66 122.1(2) . . ?
C41 C42 C66 118.9(2) . . ?
C44 C43 C9 122.4(2) . . ?
C44 C43 C48 120.0(2) . . ?
C48 C43 C9 117.6(2) . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 C63 120.9(3) . . ?
C45 C44 C63 120.6(3) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 C44 122.6(3) . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C62 121.7(4) . . ?
C47 C46 C45 117.8(3) . . ?
C47 C46 C62 120.5(4) . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.6(3) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 C61 120.5(2) . . ?
C47 C48 C43 118.6(3) . . ?
C47 C48 C61 120.9(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
Tb1 O1 2.3082(12) . ?
Tb1 O2 2.2878(14) . ?
Tb1 O3 2.2929(14) . ?
Tb1 O4 2.3166(13) . ?
Tb1 O5 2.2852(13) . ?
Tb1 O6 2.3200(15) . ?
Tb1 O7 2.3959(14) . ?
O1 C1 1.265(2) . ?
O2 C3 1.256(2) . ?
O3 C6 1.269(2) . ?
O4 C4 1.259(2) . ?
O5 C7 1.258(2) . ?
O6 C9 1.258(3) . ?
O7 C10 1.219(2) . ?
N1 C10 1.298(3) . ?
N1 C11 1.454(3) . ?
N1 C12 1.448(4) . ?
C1 C2 1.384(3) . ?
C1 C13 1.508(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 C19 1.507(3) . ?
C4 C5 1.395(3) . ?
C4 C31 1.505(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 C25 1.504(3) . ?
C7 C8 1.391(3) . ?
C7 C37 1.506(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(3) . ?
C9 C43 1.502(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 1.388(3) . ?
C13 C18 1.392(3) . ?
C14 C15 1.396(3) . ?
C14 C51 1.505(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 C17 1.364(4) . ?
C16 C50 1.515(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(3) . ?
C18 C49 1.500(4) . ?
C19 C20 1.370(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.396(4) . ?
C20 C52 1.517(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(5) . ?
C22 C23 1.341(5) . ?
C22 C53 1.518(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(4) . ?
C24 C54 1.498(6) . ?
C25 C26 1.390(4) . ?
C25 C30 1.393(4) . ?
C26 C27 1.390(4) . ?
C26 C60 1.504(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(6) . ?
C28 C29 1.355(6) . ?
C28 C59 1.534(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.407(5) . ?
C30 C58 1.481(5) . ?
C31 C32 1.380(4) . ?
C31 C36 1.384(4) . ?
C32 C33 1.395(4) . ?
C32 C55 1.496(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.353(6) . ?
C34 C35 1.353(7) . ?
C34 C56 1.524(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.410(4) . ?
C36 C57 1.507(6) . ?
C37 C38 1.393(3) . ?
C37 C42 1.387(3) . ?
C38 C39 1.390(3) . ?
C38 C64 1.516(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(4) . ?
C40 C41 1.367(3) . ?
C40 C65 1.515(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(3) . ?
C42 C66 1.508(3) . ?
C43 C44 1.383(4) . ?
C43 C48 1.395(4) . ?
C44 C45 1.397(4) . ?
C44 C63 1.519(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.363(5) . ?
C46 C47 1.361(5) . ?
C46 C62 1.532(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(4) . ?
C48 C61 1.504(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
Tb1 O1 C1 C2 13.0(4) . . . . ?
Tb1 O1 C1 C13 -169.03(14) . . . . ?
Tb1 O2 C3 C2 9.0(4) . . . . ?
Tb1 O2 C3 C19 -167.09(16) . . . . ?
Tb1 O3 C6 C5 -19.1(4) . . . . ?
Tb1 O3 C6 C25 160.05(16) . . . . ?
Tb1 O4 C4 C5 9.9(4) . . . . ?
Tb1 O4 C4 C31 -169.98(16) . . . . ?
Tb1 O5 C7 C8 -2.4(3) . . . . ?
Tb1 O5 C7 C37 179.25(13) . . . . ?
Tb1 O6 C9 C8 6.7(3) . . . . ?
Tb1 O6 C9 C43 -176.81(14) . . . . ?
Tb1 O7 C10 N1 -177.55(19) . . . . ?
O1 C1 C2 C3 -1.9(4) . . . . ?
O1 C1 C13 C14 89.7(3) . . . . ?
O1 C1 C13 C18 -90.1(2) . . . . ?
O2 C3 C19 C20 72.8(3) . . . . ?
O2 C3 C19 C24 -107.4(3) . . . . ?
O3 C6 C25 C26 -87.6(3) . . . . ?
O3 C6 C25 C30 90.4(3) . . . . ?
O4 C4 C5 C6 5.5(4) . . . . ?
O4 C4 C31 C32 69.2(3) . . . . ?
O4 C4 C31 C36 -108.0(3) . . . . ?
O5 C7 C8 C9 -7.0(4) . . . . ?
O5 C7 C37 C38 -72.5(3) . . . . ?
O5 C7 C37 C42 102.2(2) . . . . ?
O6 C9 C43 C44 108.5(3) . . . . ?
O6 C9 C43 C48 -72.0(3) . . . . ?
C1 C2 C3 O2 -8.8(4) . . . . ?
C1 C2 C3 C19 167.2(2) . . . . ?
C1 C13 C14 C15 179.2(2) . . . . ?
C1 C13 C14 C51 0.4(4) . . . . ?
C1 C13 C18 C17 179.8(2) . . . . ?
C1 C13 C18 C49 -1.5(3) . . . . ?
C2 C1 C13 C14 -92.2(3) . . . . ?
C2 C1 C13 C18 88.1(3) . . . . ?
C2 C3 C19 C20 -103.4(3) . . . . ?
C2 C3 C19 C24 76.3(3) . . . . ?
C3 C19 C20 C21 178.2(3) . . . . ?
C3 C19 C20 C52 0.3(5) . . . . ?
C3 C19 C24 C23 -179.0(3) . . . . ?
C3 C19 C24 C54 0.5(5) . . . . ?
C4 C5 C6 O3 -1.0(4) . . . . ?
C4 C5 C6 C25 179.9(2) . . . . ?
C4 C31 C32 C33 -178.2(3) . . . . ?
C4 C31 C32 C55 0.4(4) . . . . ?
C4 C31 C36 C35 176.1(3) . . . . ?
C4 C31 C36 C57 -3.6(5) . . . . ?
C5 C4 C31 C32 -110.7(3) . . . . ?
C5 C4 C31 C36 72.1(3) . . . . ?
C5 C6 C25 C26 91.6(3) . . . . ?
C5 C6 C25 C30 -90.4(3) . . . . ?
C6 C25 C26 C27 179.5(2) . . . . ?
C6 C25 C26 C60 1.0(4) . . . . ?
C6 C25 C30 C29 -179.9(2) . . . . ?
C6 C25 C30 C58 -0.4(4) . . . . ?
C7 C8 C9 O6 4.8(4) . . . . ?
C7 C8 C9 C43 -171.7(2) . . . . ?
C7 C37 C38 C39 173.8(2) . . . . ?
C7 C37 C38 C64 -6.9(4) . . . . ?
C7 C37 C42 C41 -173.6(2) . . . . ?
C7 C37 C42 C66 4.7(4) . . . . ?
C8 C7 C37 C38 109.0(3) . . . . ?
C8 C7 C37 C42 -76.3(3) . . . . ?
C8 C9 C43 C44 -74.8(3) . . . . ?
C8 C9 C43 C48 104.7(3) . . . . ?
C9 C43 C44 C45 178.6(3) . . . . ?
C9 C43 C44 C63 -3.9(5) . . . . ?
C9 C43 C48 C47 -178.9(3) . . . . ?
C9 C43 C48 C61 -0.9(4) . . . . ?
C11 N1 C10 O7 178.9(3) . . . . ?
C12 N1 C10 O7 -1.0(5) . . . . ?
C13 C1 C2 C3 -179.9(2) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C13 C18 C49 178.7(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C14 C15 C16 C50 180.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C17 C18 C49 -178.0(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C18 C13 C14 C51 -179.8(3) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
C20 C19 C24 C54 -179.7(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C22 C53 -179.9(3) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C22 C23 C24 C54 -179.2(5) . . . . ?
C24 C19 C20 C21 -1.5(4) . . . . ?
C24 C19 C20 C52 -179.4(4) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 -2.0(3) . . . . ?
C26 C25 C30 C58 177.5(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C26 C27 C28 C59 179.1(3) . . . . ?
C27 C28 C29 C30 0.3(5) . . . . ?
C28 C29 C30 C25 1.0(4) . . . . ?
C28 C29 C30 C58 -178.5(3) . . . . ?
C30 C25 C26 C27 1.6(4) . . . . ?
C30 C25 C26 C60 -176.9(3) . . . . ?
C31 C4 C5 C6 -174.6(2) . . . . ?
C31 C32 C33 C34 2.9(5) . . . . ?
C32 C31 C36 C35 -1.1(5) . . . . ?
C32 C31 C36 C57 179.2(4) . . . . ?
C32 C33 C34 C35 -2.4(6) . . . . ?
C32 C33 C34 C56 177.7(4) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C34 C35 C36 C31 1.6(6) . . . . ?
C34 C35 C36 C57 -178.8(5) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C36 C31 C32 C55 177.6(3) . . . . ?
C37 C7 C8 C9 171.3(2) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C38 C37 C42 C41 1.1(4) . . . . ?
C38 C37 C42 C66 179.4(3) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C38 C39 C40 C65 -179.7(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C40 C41 C42 C66 -178.8(3) . . . . ?
C42 C37 C38 C39 -0.8(4) . . . . ?
C42 C37 C38 C64 178.4(3) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
C44 C43 C48 C61 178.6(3) . . . . ?
C44 C45 C46 C47 1.8(6) . . . . ?
C44 C45 C46 C62 -177.1(4) . . . . ?
C45 C46 C47 C48 -2.1(5) . . . . ?
C46 C47 C48 C43 0.9(5) . . . . ?
C46 C47 C48 C61 -177.1(4) . . . . ?
C48 C43 C44 C45 -0.9(5) . . . . ?
C48 C43 C44 C63 176.7(4) . . . . ?
C50 C16 C17 C18 178.9(3) . . . . ?
C51 C14 C15 C16 -179.8(3) . . . . ?
C52 C20 C21 C22 179.2(4) . . . . ?
C53 C22 C23 C24 179.1(3) . . . . ?
C55 C32 C33 C34 -175.8(4) . . . . ?
C56 C34 C35 C36 -180.0(4) . . . . ?
C59 C28 C29 C30 -179.5(3) . . . . ?
C60 C26 C27 C28 178.3(3) . . . . ?
C62 C46 C47 C48 176.8(3) . . . . ?
C63 C44 C45 C46 -177.9(4) . . . . ?
C64 C38 C39 C40 -179.4(3) . . . . ?
C65 C40 C41 C42 180.0(3) . . . . ?
