#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:04:29 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132547.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_7132547
loop_
_publ_author_name
'Mangel, Daniel N.'
'Brewster, James T.'
'Juarez, Gabriel J.'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Cyclopentadienyl capped thorium(IV) porphyrinoid complex.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1020
_journal_page_last               1022
_journal_paper_doi               10.1039/d3cc05283d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C61 H61 Cl0.08 F0.92 N6 Th'
_chemical_formula_sum            'C61 H61 Cl0.08 F0.92 N6 Th'
_chemical_formula_weight         1130.51
_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
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2023-12-20 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9154(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.63492(9)
_cell_length_b                   11.85014(7)
_cell_length_c                   24.83906(14)
_cell_measurement_reflns_used    33312
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.6
_cell_measurement_theta_min      3.53
_cell_volume                     4895.80(5)
_computing_cell_refinement
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro V 1.171.40.53, Rigaku Oxford Diffraction'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT. (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51244
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.779
_diffrn_reflns_theta_min         3.559
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    10.255
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             2275
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+9.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9783
_reflns_number_total             10134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05283d2.cif
_cod_data_source_block           th-dpam-f
_cod_depositor_comments
'Adding full bibliography for 7132547--7132548.cif.'
_cod_database_code               7132547
_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   0.530
_shelx_estimated_absorpt_t_min   0.234
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F1(0.92) Cl7(0.08)
3.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,
 H43B), C45(H45A,H45B), C53(H53A,H53B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C25(H25), C26(H26), C27(H27), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C51(H51),
  C52(H52), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C)
;
_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
Th1 Th 0.75965(2) 0.62217(2) 0.76745(2) 0.01314(5) Uani 1 1 d . . . . .
F1 F 0.85772(18) 0.6797(2) 0.82039(12) 0.0308(5) Uani 0.92 1 d . . P . .
N1 N 0.65285(18) 0.6240(2) 0.85173(12) 0.0165(6) Uani 1 1 d . . . . .
N2 N 0.75942(15) 0.4396(2) 0.83597(10) 0.0149(5) Uani 1 1 d . . . . .
N3 N 0.87106(15) 0.4543(2) 0.75922(10) 0.0151(5) Uani 1 1 d . . . . .
N4 N 0.85952(18) 0.6145(2) 0.67743(12) 0.0169(6) Uani 1 1 d . . . . .
N5 N 0.78792(16) 0.8173(2) 0.71234(11) 0.0171(5) Uani 1 1 d . . . . .
N6 N 0.70532(16) 0.8214(2) 0.80378(11) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.61004(19) 0.7185(3) 0.85242(12) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.52671(19) 0.7009(3) 0.86252(13) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.51889(19) 0.5864(3) 0.87092(13) 0.0210(6) Uani 1 1 d . . . . .
C4 C 0.59924(18) 0.5392(3) 0.86660(13) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.62775(18) 0.4323(3) 0.88092(12) 0.0159(6) Uani 1 1 d . . . . .
C6 C 0.70793(19) 0.3959(3) 0.87440(12) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.75034(18) 0.3157(3) 0.90803(12) 0.0160(6) Uani 1 1 d . . . . .
C8 C 0.82900(18) 0.3137(3) 0.89007(12) 0.0176(6) Uani 1 1 d . . . . .
C9 C 0.8305(2) 0.3862(3) 0.84453(13) 0.0163(6) Uani 1 1 d . . . . .
C10 C 0.89138(19) 0.3927(3) 0.80319(13) 0.0159(6) Uani 1 1 d . . . . .
C11 C 0.96321(19) 0.3303(3) 0.80478(14) 0.0203(6) Uani 1 1 d . . . . .
H11 H 0.978465 0.290708 0.836595 0.024 Uiso 1 1 calc R U . . .
C12 C 1.01159(18) 0.3263(3) 0.76023(14) 0.0211(6) Uani 1 1 d . . . . .
H12 H 1.060553 0.285056 0.761182 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9878(2) 0.3832(3) 0.71438(15) 0.0216(7) Uani 1 1 d . . . . .
H13 H 1.018523 0.378803 0.682559 0.026 Uiso 1 1 calc R U . . .
C14 C 0.91790(18) 0.4470(3) 0.71556(12) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.88912(18) 0.5118(3) 0.66934(12) 0.0161(6) Uani 1 1 d . . . . .
C16 C 0.88649(18) 0.4780(3) 0.61409(13) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.85336(19) 0.5675(3) 0.58633(12) 0.0178(6) Uani 1 1 d . . . . .
C18 C 0.84015(19) 0.6562(3) 0.62623(12) 0.0169(6) Uani 1 1 d . . . . .
C19 C 0.82158(18) 0.7687(3) 0.61853(13) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.81122(18) 0.8473(3) 0.66109(13) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.82704(19) 0.9664(3) 0.65899(14) 0.0211(6) Uani 1 1 d . . . . .
C22 C 0.81598(19) 1.0074(3) 0.71006(14) 0.0208(6) Uani 1 1 d . . . . .
C23 C 0.78793(19) 0.9148(3) 0.74119(13) 0.0184(6) Uani 1 1 d . . . . .
C24 C 0.74527(19) 0.9176(3) 0.79142(14) 0.0191(6) Uani 1 1 d . . . . .
C25 C 0.7372(2) 1.0152(3) 0.82308(15) 0.0260(7) Uani 1 1 d . . . . .
H25 H 0.768901 1.080104 0.816156 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6825(2) 1.0156(3) 0.86437(15) 0.0299(8) Uani 1 1 d . . . . .
H26 H 0.676992 1.080518 0.886460 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6359(2) 0.9216(3) 0.87337(14) 0.0255(7) Uani 1 1 d . . . . .
H27 H 0.594820 0.922408 0.899485 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6509(2) 0.8250(3) 0.84294(13) 0.0194(6) Uani 1 1 d . . . . .
C29 C 0.4616(2) 0.7892(3) 0.85741(15) 0.0287(8) Uani 1 1 d . . . . .
H29A H 0.415633 0.755866 0.837170 0.034 Uiso 1 1 calc R U . . .
H29B H 0.482382 0.852483 0.835691 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4302(3) 0.8371(4) 0.91047(18) 0.0403(10) Uani 1 1 d . . . . .
H30A H 0.389189 0.894436 0.902722 0.060 Uiso 1 1 calc R U . . .
H30B H 0.474829 0.871429 0.930876 0.060 Uiso 1 1 calc R U . . .
H30C H 0.406685 0.776145 0.931700 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4383(2) 0.5286(3) 0.87534(16) 0.0281(8) Uani 1 1 d . . . . .
H31A H 0.397068 0.585181 0.884884 0.034 Uiso 1 1 calc R U . . .
H31B H 0.441057 0.471991 0.904604 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4132(2) 0.4706(4) 0.82302(19) 0.0364(9) Uani 1 1 d . . . . .
H32A H 0.410771 0.526279 0.793887 0.055 Uiso 1 1 calc R U . . .
H32B H 0.360172 0.435960 0.827202 0.055 Uiso 1 1 calc R U . . .
H32C H 0.452575 0.412080 0.814312 0.055 Uiso 1 1 calc R U . . .
C33 C 0.57182(19) 0.3529(3) 0.90800(14) 0.0196(6) Uani 1 1 d . . . . .
C34 C 0.5497(2) 0.2529(3) 0.88291(15) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.569294 0.236250 0.848077 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4990(2) 0.1765(3) 0.90821(18) 0.0343(9) Uani 1 1 d . . . . .
H35 H 0.484090 0.107948 0.890913 0.041 Uiso 1 1 calc R U . . .
C36 C 0.4708(2) 0.2019(4) 0.95889(19) 0.0389(10) Uani 1 1 d . . . . .
H36 H 0.436461 0.150070 0.976489 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4919(2) 0.3013(4) 0.98415(17) 0.0350(9) Uani 1 1 d . . . . .
H37 H 0.471830 0.317773 1.018879 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5423(2) 0.3775(3) 0.95905(16) 0.0254(8) Uani 1 1 d . . . . .
H38 H 0.556715 0.446130 0.976477 0.030 Uiso 1 1 calc R U . . .
C39 C 0.72542(19) 0.2540(3) 0.95822(13) 0.0188(6) Uani 1 1 d . . . . .
H39A H 0.756635 0.183087 0.961426 0.023 Uiso 1 1 calc R U . . .
H39B H 0.667827 0.233644 0.954871 0.023 Uiso 1 1 calc R U . . .
C40 C 0.7385(2) 0.3240(3) 1.00924(14) 0.0253(7) Uani 1 1 d . . . . .
H40A H 0.704427 0.391405 1.007569 0.038 Uiso 1 1 calc R U . . .
H40B H 0.795049 0.346653 1.012116 0.038 Uiso 1 1 calc R U . . .
H40C H 0.724378 0.278811 1.040754 0.038 Uiso 1 1 calc R U . . .
C41 C 0.89691(19) 0.2516(3) 0.91821(14) 0.0234(7) Uani 1 1 d . . . . .
H41A H 0.886263 0.250571 0.957306 0.028 Uiso 1 1 calc R U . . .
H41B H 0.947193 0.294617 0.912969 0.028 Uiso 1 1 calc R U . . .
C42 C 0.9104(3) 0.1310(3) 0.89965(19) 0.0333(9) Uani 1 1 d . . . . .
H42A H 0.920089 0.130301 0.860842 0.050 Uiso 1 1 calc R U . . .
H42B H 0.862640 0.085599 0.907305 0.050 Uiso 1 1 calc R U . . .
H42C H 0.957069 0.099194 0.918835 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9082(2) 0.3643(3) 0.59140(15) 0.0231(7) Uani 1 1 d . . . . .
H43A H 0.864569 0.339741 0.566476 0.028 Uiso 1 1 calc R U . . .
H43B H 0.911127 0.309131 0.621300 0.028 Uiso 1 1 calc R U . . .
C44 C 0.9878(3) 0.3616(3) 0.56133(17) 0.0301(8) Uani 1 1 d . . . . .
H44A H 0.986664 0.418487 0.532708 0.045 Uiso 1 1 calc R U . . .
H44B H 0.995350 0.286644 0.545484 0.045 Uiso 1 1 calc R U . . .
H44C H 1.032185 0.377772 0.586529 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8270(2) 0.5603(3) 0.52789(13) 0.0238(7) Uani 1 1 d . . . . .
H45A H 0.857025 0.499178 0.509965 0.029 Uiso 1 1 calc R U . . .
H45B H 0.839779 0.632174 0.509561 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7369(2) 0.5373(3) 0.52259(15) 0.0295(8) Uani 1 1 d . . . . .
H46A H 0.721250 0.534907 0.484394 0.044 Uiso 1 1 calc R U . . .
H46B H 0.707085 0.597481 0.540543 0.044 Uiso 1 1 calc R U . . .
H46C H 0.724468 0.464684 0.539419 0.044 Uiso 1 1 calc R U . . .
C47 C 0.81147(19) 0.8114(3) 0.56201(13) 0.0193(6) Uani 1 1 d . . . . .
C48 C 0.8766(2) 0.8257(3) 0.52794(14) 0.0257(7) Uani 1 1 d . . . . .
H48 H 0.929412 0.808360 0.540529 0.031 Uiso 1 1 calc R U . . .
C49 C 0.8648(2) 0.8653(3) 0.47573(16) 0.0286(8) Uani 1 1 d . . . . .
H49 H 0.909730 0.877361 0.453289 0.034 Uiso 1 1 calc R U . . .
C50 C 0.7890(3) 0.8868(3) 0.45653(15) 0.0276(8) Uani 1 1 d . . . . .
H50 H 0.781174 0.912388 0.420572 0.033 Uiso 1 1 calc R U . . .
C51 C 0.7233(2) 0.8714(3) 0.48949(16) 0.0251(8) Uani 1 1 d . . . . .
H51 H 0.670446 0.884538 0.475775 0.030 Uiso 1 1 calc R U . . .
C52 C 0.7346(2) 0.8367(3) 0.54261(13) 0.0206(6) Uani 1 1 d . . . . .
H52 H 0.689834 0.830366 0.565665 0.025 Uiso 1 1 calc R U . . .
C53 C 0.8551(2) 1.0389(3) 0.61316(15) 0.0273(7) Uani 1 1 d . . . . .
H53A H 0.833795 1.116282 0.617867 0.033 Uiso 1 1 calc R U . . .
H53B H 0.832447 1.008733 0.578980 0.033 Uiso 1 1 calc R U . . .
C54 C 0.9465(3) 1.0448(4) 0.6090(2) 0.0415(10) Uani 1 1 d . . . . .
H54A H 0.960912 1.093601 0.578831 0.062 Uiso 1 1 calc R U . . .
H54B H 0.967969 0.968835 0.603107 0.062 Uiso 1 1 calc R U . . .
H54C H 0.969406 1.075662 0.642526 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8298(2) 1.1288(3) 0.72612(18) 0.0268(8) Uani 1 1 d . . . . .
H55A H 0.873331 1.160513 0.703998 0.032 Uiso 1 1 calc R U . . .
H55B H 0.847960 1.131346 0.764251 0.032 Uiso 1 1 calc R U . . .
C56 C 0.7547(3) 1.2026(3) 0.71930(19) 0.0372(9) Uani 1 1 d . . . . .
H56A H 0.735700 1.199473 0.681780 0.056 Uiso 1 1 calc R U . . .
H56B H 0.767932 1.280797 0.728814 0.056 Uiso 1 1 calc R U . . .
H56C H 0.712447 1.174867 0.742937 0.056 Uiso 1 1 calc R U . . .
C57 C 0.6110(2) 0.6492(3) 0.70887(18) 0.0324(8) Uani 1 1 d . . . . .
H57 H 0.587975 0.722239 0.711733 0.039 Uiso 1 1 calc R U . . .
C58 C 0.5955(2) 0.5578(3) 0.74216(14) 0.0272(7) Uani 1 1 d . . . . .
H58 H 0.558863 0.557004 0.771091 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6434(2) 0.4666(3) 0.72575(17) 0.0321(8) Uani 1 1 d . . . . .
H59 H 0.645958 0.393938 0.741868 0.039 Uiso 1 1 calc R U . . .
C60 C 0.6866(2) 0.5036(4) 0.68092(17) 0.0368(10) Uani 1 1 d . . . . .
H60 H 0.723568 0.459941 0.660968 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6657(3) 0.6151(4) 0.67085(18) 0.0392(11) Uani 1 1 d . . . . .
H61 H 0.685782 0.660530 0.642545 0.047 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8820(9) 0.6935(12) 0.8357(6) 0.030(3) Uiso 0.08 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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
F1 Th1 N1 91.40(9) . . ?
F1 Th1 N2 83.20(8) . . ?
F1 Th1 N3 76.78(9) . . ?
F1 Th1 N4 92.51(9) . . ?
F1 Th1 N5 84.54(9) . . ?
F1 Th1 N6 77.06(9) . . ?
F1 Th1 C57 154.04(11) . . ?
F1 Th1 C59 156.02(11) . . ?
F1 Th1 C60 156.86(10) . . ?
F1 Th1 C61 155.60(11) . . ?
F1 Th1 Cl7 0.9(3) . . ?
N1 Th1 N4 176.08(8) . . ?
N1 Th1 C57 79.87(11) . . ?
N1 Th1 C59 80.78(11) . . ?
N1 Th1 C60 107.79(10) . . ?
N1 Th1 C61 106.73(11) . . ?
N2 Th1 N1 62.03(8) . . ?
N2 Th1 N4 118.25(7) . . ?
N2 Th1 C57 113.06(10) . . ?
N2 Th1 C59 73.09(10) . . ?
N2 Th1 C60 94.29(12) . . ?
N2 Th1 C61 119.51(10) . . ?
N2 Th1 Cl7 82.5(3) . . ?
N3 Th1 N1 120.48(8) . . ?
N3 Th1 N2 58.74(8) . . ?
N3 Th1 N4 60.36(8) . . ?
N3 Th1 N5 117.19(8) . . ?
N3 Th1 C57 128.66(10) . . ?
N3 Th1 C59 87.66(10) . . ?
N3 Th1 C60 82.26(10) . . ?
N3 Th1 C61 106.27(12) . . ?
N3 Th1 Cl7 76.9(3) . . ?
N4 Th1 C57 96.66(11) . . ?
N4 Th1 C59 95.52(11) . . ?
N4 Th1 C60 68.35(10) . . ?
N4 Th1 C61 69.58(11) . . ?
N5 Th1 N1 119.37(8) . . ?
N5 Th1 N2 167.70(8) . . ?
N5 Th1 N4 61.30(8) . . ?
N5 Th1 C57 78.77(10) . . ?
N5 Th1 C59 119.07(10) . . ?
N5 Th1 C60 96.60(12) . . ?
N5 Th1 C61 72.46(10) . . ?
N5 Th1 Cl7 85.3(3) . . ?
N6 Th1 N1 61.06(8) . . ?
N6 Th1 N2 118.60(8) . . ?
N6 Th1 N3 153.82(8) . . ?
N6 Th1 N4 120.14(8) . . ?
N6 Th1 N5 59.10(8) . . ?
N6 Th1 C57 77.33(10) . . ?
N6 Th1 C59 117.34(10) . . ?
N6 Th1 C60 123.28(11) . . ?
N6 Th1 C61 97.23(12) . . ?
N6 Th1 Cl7 76.9(3) . . ?
C59 Th1 C57 46.68(11) . . ?
C60 Th1 C57 46.56(12) . . ?
C60 Th1 C59 28.64(13) . . ?
C60 Th1 C61 28.33(13) . . ?
C61 Th1 C57 28.02(14) . . ?
C61 Th1 C59 46.76(12) . . ?
Cl7 Th1 N1 90.5(3) . . ?
Cl7 Th1 N4 93.4(3) . . ?
Cl7 Th1 C57 154.0(3) . . ?
Cl7 Th1 C59 155.4(3) . . ?
Cl7 Th1 C60 157.4(3) . . ?
Cl7 Th1 C61 156.5(3) . . ?
Cl7 F1 Th1 175.5(15) . . ?
C1 N1 Th1 111.5(2) . . ?
C1 N1 C4 105.0(3) . . ?
C4 N1 Th1 127.9(2) . . ?
C6 N2 Th1 136.32(19) . . ?
C9 N2 Th1 117.0(2) . . ?
C9 N2 C6 105.2(3) . . ?
C10 N3 Th1 119.63(19) . . ?
C14 N3 Th1 120.6(2) . . ?
C14 N3 C10 118.3(3) . . ?
C15 N4 Th1 112.1(2) . . ?
C15 N4 C18 105.5(3) . . ?
C18 N4 Th1 125.6(2) . . ?
C20 N5 Th1 137.1(2) . . ?
C23 N5 Th1 117.0(2) . . ?
C23 N5 C20 105.6(3) . . ?
C24 N6 Th1 119.5(2) . . ?
C28 N6 Th1 120.4(2) . . ?
C28 N6 C24 118.5(3) . . ?
N1 C1 C2 113.7(3) . . ?
N1 C1 C28 118.5(3) . . ?
C2 C1 C28 127.8(3) . . ?
C1 C2 C29 125.6(3) . . ?
C3 C2 C1 105.3(3) . . ?
C3 C2 C29 128.7(3) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C31 122.9(3) . . ?
C4 C3 C31 130.4(3) . . ?
N1 C4 C3 109.5(3) . . ?
C5 C4 N1 120.3(3) . . ?
C5 C4 C3 129.7(3) . . ?
C4 C5 C6 124.4(3) . . ?
C4 C5 C33 118.4(3) . . ?
C6 C5 C33 117.1(3) . . ?
N2 C6 C5 123.8(3) . . ?
N2 C6 C7 110.0(3) . . ?
C5 C6 C7 126.1(3) . . ?
C6 C7 C39 131.3(3) . . ?
C8 C7 C6 106.2(3) . . ?
C8 C7 C39 122.0(3) . . ?
C7 C8 C9 105.9(3) . . ?
C7 C8 C41 124.1(3) . . ?
C9 C8 C41 129.8(3) . . ?
N2 C9 C8 112.4(3) . . ?
N2 C9 C10 118.6(3) . . ?
C8 C9 C10 127.9(3) . . ?
N3 C10 C9 115.5(3) . . ?
N3 C10 C11 120.6(3) . . ?
C11 C10 C9 123.6(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
N3 C14 C13 123.2(3) . . ?
N3 C14 C15 114.4(3) . . ?
C13 C14 C15 122.4(3) . . ?
N4 C15 C14 118.8(3) . . ?
N4 C15 C16 113.3(3) . . ?
C16 C15 C14 127.8(3) . . ?
C15 C16 C43 127.3(3) . . ?
C17 C16 C15 105.7(3) . . ?
C17 C16 C43 126.8(3) . . ?
C16 C17 C18 106.1(3) . . ?
C16 C17 C45 123.1(3) . . ?
C18 C17 C45 130.2(3) . . ?
N4 C18 C17 109.1(3) . . ?
C19 C18 N4 121.0(3) . . ?
C19 C18 C17 129.4(3) . . ?
C18 C19 C20 124.0(3) . . ?
C18 C19 C47 118.5(3) . . ?
C20 C19 C47 117.5(3) . . ?
N5 C20 C19 123.7(3) . . ?
N5 C20 C21 109.9(3) . . ?
C19 C20 C21 126.3(3) . . ?
C20 C21 C53 130.3(3) . . ?
C22 C21 C20 106.7(3) . . ?
C22 C21 C53 122.9(3) . . ?
C21 C22 C23 106.1(3) . . ?
C21 C22 C55 124.0(3) . . ?
C23 C22 C55 129.8(3) . . ?
N5 C23 C22 111.5(3) . . ?
N5 C23 C24 118.6(3) . . ?
C22 C23 C24 128.3(3) . . ?
N6 C24 C23 115.1(3) . . ?
N6 C24 C25 120.8(3) . . ?
C25 C24 C23 123.7(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 121.0 . . ?
C26 C27 C28 118.0(3) . . ?
C28 C27 H27 121.0 . . ?
N6 C28 C1 114.4(3) . . ?
N6 C28 C27 123.2(3) . . ?
C27 C28 C1 122.4(3) . . ?
C2 C29 H29A 108.3 . . ?
C2 C29 H29B 108.3 . . ?
C2 C29 C30 116.0(3) . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 H31A 109.2 . . ?
C3 C31 H31B 109.2 . . ?
C3 C31 C32 112.0(3) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C5 120.0(3) . . ?
C34 C33 C38 119.5(3) . . ?
C38 C33 C5 120.5(3) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.7(4) . . ?
C37 C38 H38 120.1 . . ?
C7 C39 H39A 109.1 . . ?
C7 C39 H39B 109.1 . . ?
C7 C39 C40 112.6(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 H41A 108.4 . . ?
C8 C41 H41B 108.4 . . ?
C8 C41 C42 115.5(3) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C43 H43A 108.6 . . ?
C16 C43 H43B 108.6 . . ?
C16 C43 C44 114.6(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C45 H45A 109.4 . . ?
C17 C45 H45B 109.4 . . ?
C17 C45 C46 111.2(3) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C19 122.2(3) . . ?
C52 C47 C19 119.1(3) . . ?
C52 C47 C48 118.8(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.5(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C47 C52 C51 120.1(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C21 C53 H53A 108.9 . . ?
C21 C53 H53B 108.9 . . ?
C21 C53 C54 113.4(3) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 H55A 108.9 . . ?
C22 C55 H55B 108.9 . . ?
C22 C55 C56 113.2(3) . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Th1 C57 H57 114.1 . . ?
C58 C57 Th1 77.1(2) . . ?
C58 C57 H57 126.0 . . ?
C61 C57 Th1 75.0(2) . . ?
C61 C57 H57 126.0 . . ?
C61 C57 C58 108.0(4) . . ?
Th1 C58 H58 116.9 . . ?
C57 C58 Th1 75.0(2) . . ?
C57 C58 H58 125.8 . . ?
C57 C58 C59 108.4(3) . . ?
C59 C58 Th1 74.3(2) . . ?
C59 C58 H58 125.8 . . ?
Th1 C59 H59 114.0 . . ?
C58 C59 Th1 77.4(2) . . ?
C58 C59 H59 126.6 . . ?
C60 C59 Th1 74.5(2) . . ?
C60 C59 C58 106.8(4) . . ?
C60 C59 H59 126.6 . . ?
Th1 C60 H60 113.1 . . ?
C59 C60 Th1 76.8(2) . . ?
C59 C60 H60 125.9 . . ?
C61 C60 Th1 76.5(2) . . ?
C61 C60 C59 108.1(4) . . ?
C61 C60 H60 125.9 . . ?
Th1 C61 H61 114.4 . . ?
C57 C61 Th1 76.9(2) . . ?
C57 C61 C60 108.7(4) . . ?
C57 C61 H61 125.7 . . ?
C60 C61 Th1 75.2(2) . . ?
C60 C61 H61 125.7 . . ?
F1 Cl7 Th1 3.6(12) . . ?
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
Th1 F1 2.188(3) . ?
Th1 N1 2.767(3) . ?
Th1 N2 2.753(3) . ?
Th1 N3 2.728(3) . ?
Th1 N4 2.808(3) . ?
Th1 N5 2.731(3) . ?
Th1 N6 2.689(3) . ?
Th1 C57 2.867(4) . ?
Th1 C59 2.855(4) . ?
Th1 C60 2.826(4) . ?
Th1 C61 2.843(4) . ?
Th1 Cl7 2.760(15) . ?
F1 Cl7 0.573(14) . ?
N1 C1 1.328(4) . ?
N1 C4 1.397(4) . ?
N2 C6 1.393(4) . ?
N2 C9 1.355(4) . ?
N3 C10 1.352(4) . ?
N3 C14 1.348(4) . ?
N4 C15 1.329(4) . ?
N4 C18 1.397(4) . ?
N5 C20 1.383(4) . ?
N5 C23 1.359(4) . ?
N6 C24 1.357(4) . ?
N6 C28 1.339(4) . ?
C1 C2 1.428(4) . ?
C1 C28 1.454(5) . ?
C2 C3 1.379(5) . ?
C2 C29 1.510(5) . ?
C3 C4 1.455(4) . ?
C3 C31 1.511(5) . ?
C4 C5 1.396(4) . ?
C5 C6 1.414(4) . ?
C5 C33 1.491(4) . ?
C6 C7 1.442(4) . ?
C7 C8 1.389(4) . ?
C7 C39 1.509(4) . ?
C8 C9 1.421(4) . ?
C8 C41 1.510(4) . ?
C9 C10 1.456(4) . ?
C10 C11 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.376(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(5) . ?
C14 C15 1.456(4) . ?
C15 C16 1.430(4) . ?
C16 C17 1.375(5) . ?
C16 C43 1.507(4) . ?
C17 C18 1.464(4) . ?
C17 C45 1.512(4) . ?
C18 C19 1.381(5) . ?
C19 C20 1.422(5) . ?
C19 C47 1.499(4) . ?
C20 C21 1.436(5) . ?
C21 C22 1.374(5) . ?
C21 C53 1.507(5) . ?
C22 C23 1.426(5) . ?
C22 C55 1.510(4) . ?
C23 C24 1.446(5) . ?
C24 C25 1.407(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.386(5) . ?
C33 C38 1.398(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.531(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.527(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.396(5) . ?
C47 C52 1.392(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.529(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.532(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.389(6) . ?
C57 C61 1.383(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.405(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(7) . ?
C61 H61 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 N1 C1 C2 136.8(2) . . . . ?
Th1 N1 C1 C28 -42.9(3) . . . . ?
Th1 N1 C4 C3 -127.8(2) . . . . ?
Th1 N1 C4 C5 59.7(4) . . . . ?
Th1 N2 C6 C5 12.1(5) . . . . ?
Th1 N2 C6 C7 -163.8(2) . . . . ?
Th1 N2 C9 C8 164.7(2) . . . . ?
Th1 N2 C9 C10 -25.8(4) . . . . ?
Th1 N3 C10 C9 25.5(3) . . . . ?
Th1 N3 C10 C11 -161.2(2) . . . . ?
Th1 N3 C14 C13 163.5(2) . . . . ?
Th1 N3 C14 C15 -16.5(3) . . . . ?
Th1 N4 C15 C14 -42.3(3) . . . . ?
Th1 N4 C15 C16 136.3(2) . . . . ?
Th1 N4 C18 C17 -127.6(2) . . . . ?
Th1 N4 C18 C19 59.3(4) . . . . ?
Th1 N5 C20 C19 5.3(5) . . . . ?
Th1 N5 C20 C21 -171.5(2) . . . . ?
Th1 N5 C23 C22 170.5(2) . . . . ?
Th1 N5 C23 C24 -22.9(4) . . . . ?
Th1 N6 C24 C23 28.6(4) . . . . ?
Th1 N6 C24 C25 -158.0(3) . . . . ?
Th1 N6 C28 C1 -15.8(4) . . . . ?
Th1 N6 C28 C27 162.5(3) . . . . ?
Th1 C57 C58 C59 -67.4(3) . . . . ?
Th1 C57 C61 C60 69.2(3) . . . . ?
Th1 C58 C59 C60 -69.4(2) . . . . ?
Th1 C59 C60 C61 -70.8(3) . . . . ?
Th1 C60 C61 C57 -70.4(3) . . . . ?
N1 C1 C2 C3 2.7(4) . . . . ?
N1 C1 C2 C29 -170.2(3) . . . . ?
N1 C1 C28 N6 41.2(4) . . . . ?
N1 C1 C28 C27 -137.1(3) . . . . ?
N1 C4 C5 C6 -9.5(5) . . . . ?
N1 C4 C5 C33 166.6(3) . . . . ?
N2 C6 C7 C8 1.4(4) . . . . ?
N2 C6 C7 C39 173.1(3) . . . . ?
N2 C9 C10 N3 0.7(4) . . . . ?
N2 C9 C10 C11 -172.3(3) . . . . ?
N3 C10 C11 C12 -3.6(5) . . . . ?
N3 C14 C15 N4 41.2(4) . . . . ?
N3 C14 C15 C16 -137.2(3) . . . . ?
N4 C15 C16 C17 0.6(4) . . . . ?
N4 C15 C16 C43 -174.3(3) . . . . ?
N4 C18 C19 C20 -7.7(5) . . . . ?
N4 C18 C19 C47 172.4(3) . . . . ?
N5 C20 C21 C22 2.2(4) . . . . ?
N5 C20 C21 C53 178.9(3) . . . . ?
N5 C23 C24 N6 -3.0(5) . . . . ?
N5 C23 C24 C25 -176.2(3) . . . . ?
N6 C24 C25 C26 -5.6(5) . . . . ?
C1 N1 C4 C3 5.9(4) . . . . ?
C1 N1 C4 C5 -166.6(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C31 -171.2(3) . . . . ?
C1 C2 C29 C30 -104.8(4) . . . . ?
C2 C1 C28 N6 -138.5(3) . . . . ?
C2 C1 C28 C27 43.2(5) . . . . ?
C2 C3 C4 N1 -4.4(4) . . . . ?
C2 C3 C4 C5 167.2(3) . . . . ?
C2 C3 C31 C32 100.2(4) . . . . ?
C3 C2 C29 C30 84.0(5) . . . . ?
C3 C4 C5 C6 179.6(3) . . . . ?
C3 C4 C5 C33 -4.3(5) . . . . ?
C4 N1 C1 C2 -5.3(4) . . . . ?
C4 N1 C1 C28 174.9(3) . . . . ?
C4 C3 C31 C32 -70.1(5) . . . . ?
C4 C5 C6 N2 -25.9(5) . . . . ?
C4 C5 C6 C7 149.3(3) . . . . ?
C4 C5 C33 C34 116.2(4) . . . . ?
C4 C5 C33 C38 -64.8(4) . . . . ?
C5 C6 C7 C8 -174.4(3) . . . . ?
C5 C6 C7 C39 -2.7(6) . . . . ?
C5 C33 C34 C35 178.4(3) . . . . ?
C5 C33 C38 C37 -178.4(3) . . . . ?
C6 N2 C9 C8 -4.0(4) . . . . ?
C6 N2 C9 C10 165.5(3) . . . . ?
C6 C5 C33 C34 -67.4(4) . . . . ?
C6 C5 C33 C38 111.6(4) . . . . ?
C6 C7 C8 C9 -3.7(3) . . . . ?
C6 C7 C8 C41 172.3(3) . . . . ?
C6 C7 C39 C40 -84.3(4) . . . . ?
C7 C8 C9 N2 5.0(4) . . . . ?
C7 C8 C9 C10 -163.3(3) . . . . ?
C7 C8 C41 C42 91.2(4) . . . . ?
C8 C7 C39 C40 86.3(4) . . . . ?
C8 C9 C10 N3 168.4(3) . . . . ?
C8 C9 C10 C11 -4.6(5) . . . . ?
C9 N2 C6 C5 177.5(3) . . . . ?
C9 N2 C6 C7 1.6(3) . . . . ?
C9 C8 C41 C42 -93.9(4) . . . . ?
C9 C10 C11 C12 169.2(3) . . . . ?
C10 N3 C14 C13 -2.9(5) . . . . ?
C10 N3 C14 C15 177.1(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C12 C13 C14 3.2(5) . . . . ?
C12 C13 C14 N3 -1.4(5) . . . . ?
C12 C13 C14 C15 178.6(3) . . . . ?
C13 C14 C15 N4 -138.8(3) . . . . ?
C13 C14 C15 C16 42.8(5) . . . . ?
C14 N3 C10 C9 -168.0(3) . . . . ?
C14 N3 C10 C11 5.3(4) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C16 C43 4.2(5) . . . . ?
C15 N4 C18 C17 5.1(3) . . . . ?
C15 N4 C18 C19 -168.0(3) . . . . ?
C15 C16 C17 C18 2.5(3) . . . . ?
C15 C16 C17 C45 -169.6(3) . . . . ?
C15 C16 C43 C44 -106.8(4) . . . . ?
C16 C17 C18 N4 -4.8(4) . . . . ?
C16 C17 C18 C19 167.5(3) . . . . ?
C16 C17 C45 C46 96.8(4) . . . . ?
C17 C16 C43 C44 79.4(5) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C17 C18 C19 C47 1.0(5) . . . . ?
C18 N4 C15 C14 177.8(3) . . . . ?
C18 N4 C15 C16 -3.6(4) . . . . ?
C18 C17 C45 C46 -73.3(4) . . . . ?
C18 C19 C20 N5 -25.9(5) . . . . ?
C18 C19 C20 C21 150.5(3) . . . . ?
C18 C19 C47 C48 -72.3(4) . . . . ?
C18 C19 C47 C52 107.2(4) . . . . ?
C19 C20 C21 C22 -174.6(3) . . . . ?
C19 C20 C21 C53 2.1(6) . . . . ?
C19 C47 C48 C49 179.8(3) . . . . ?
C19 C47 C52 C51 -177.0(3) . . . . ?
C20 N5 C23 C22 -3.7(4) . . . . ?
C20 N5 C23 C24 162.9(3) . . . . ?
C20 C19 C47 C48 107.8(4) . . . . ?
C20 C19 C47 C52 -72.7(4) . . . . ?
C20 C21 C22 C23 -4.2(4) . . . . ?
C20 C21 C22 C55 177.5(3) . . . . ?
C20 C21 C53 C54 -87.8(5) . . . . ?
C21 C22 C23 N5 5.1(4) . . . . ?
C21 C22 C23 C24 -159.9(3) . . . . ?
C21 C22 C55 C56 90.0(5) . . . . ?
C22 C21 C53 C54 88.4(4) . . . . ?
C22 C23 C24 N6 161.1(3) . . . . ?
C22 C23 C24 C25 -12.1(6) . . . . ?
C23 N5 C20 C19 177.8(3) . . . . ?
C23 N5 C20 C21 0.9(3) . . . . ?
C23 C22 C55 C56 -87.9(5) . . . . ?
C23 C24 C25 C26 167.1(3) . . . . ?
C24 N6 C28 C1 178.7(3) . . . . ?
C24 N6 C28 C27 -3.0(5) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C25 C26 C27 C28 5.4(6) . . . . ?
C26 C27 C28 N6 -3.5(5) . . . . ?
C26 C27 C28 C1 174.6(3) . . . . ?
C28 N6 C24 C23 -165.8(3) . . . . ?
C28 N6 C24 C25 7.6(5) . . . . ?
C28 C1 C2 C3 -177.7(3) . . . . ?
C28 C1 C2 C29 9.5(6) . . . . ?
C29 C2 C3 C4 173.8(3) . . . . ?
C29 C2 C3 C31 1.4(6) . . . . ?
C31 C3 C4 N1 167.1(3) . . . . ?
C31 C3 C4 C5 -21.3(6) . . . . ?
C33 C5 C6 N2 157.9(3) . . . . ?
C33 C5 C6 C7 -26.8(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
C39 C7 C8 C9 -176.3(3) . . . . ?
C39 C7 C8 C41 -0.3(5) . . . . ?
C41 C8 C9 N2 -170.6(3) . . . . ?
C41 C8 C9 C10 21.1(6) . . . . ?
C43 C16 C17 C18 177.4(3) . . . . ?
C43 C16 C17 C45 5.3(5) . . . . ?
C45 C17 C18 N4 166.6(3) . . . . ?
C45 C17 C18 C19 -21.2(6) . . . . ?
C47 C19 C20 N5 154.1(3) . . . . ?
C47 C19 C20 C21 -29.6(5) . . . . ?
C47 C48 C49 C50 -2.3(6) . . . . ?
C48 C47 C52 C51 2.5(5) . . . . ?
C48 C49 C50 C51 1.3(6) . . . . ?
C49 C50 C51 C52 1.6(6) . . . . ?
C50 C51 C52 C47 -3.5(5) . . . . ?
C52 C47 C48 C49 0.4(6) . . . . ?
C53 C21 C22 C23 178.8(3) . . . . ?
C53 C21 C22 C55 0.5(5) . . . . ?
C55 C22 C23 N5 -176.7(3) . . . . ?
C55 C22 C23 C24 18.3(6) . . . . ?
C57 C58 C59 Th1 67.8(3) . . . . ?
C57 C58 C59 C60 -1.5(4) . . . . ?
C58 C57 C61 Th1 -70.8(3) . . . . ?
C58 C57 C61 C60 -1.6(5) . . . . ?
C58 C59 C60 Th1 71.4(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C60 C61 Th1 71.0(3) . . . . ?
C59 C60 C61 C57 0.7(5) . . . . ?
C61 C57 C58 Th1 69.3(3) . . . . ?
C61 C57 C58 C59 2.0(4) . . . . ?
