#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:10:53 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134558.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_7134558
loop_
_publ_author_name
'Dutta, Arnab'
'Dzieszkowski, Krzysztof'
'Kijewska, Monika'
'Siczek, Miłosz'
'Orzeł, Łukasz'
'Pawlicki, Miłosz'
_publ_section_title
;
 A switchable red-emitting fluorophore involving a 7.6.6 defect
;
_journal_issue                   52
_journal_name_full               'Chemical Communications'
_journal_page_first              9424
_journal_page_last               9427
_journal_paper_doi               10.1039/D5CC01126D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C62 H56 N2 O4, 0.3(C H2 Cl2)'
_chemical_formula_sum            'C62.3 H56.6 Cl0.6 N2 O4'
_chemical_formula_weight         918.56
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                99.07(4)
_cell_angle_beta                 98.60(4)
_cell_angle_gamma                91.04(3)
_cell_formula_units_Z            2
_cell_length_a                   12.788(3)
_cell_length_b                   14.331(4)
_cell_length_c                   14.493(4)
_cell_measurement_reflns_used    19364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.36
_cell_measurement_theta_min      3.11
_cell_volume                     2591.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45973
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.516
_diffrn_reflns_theta_min         3.499
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
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            red
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       plate
_exptl_crystal_F_000             973
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10371
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0849P)²+0.9039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8906
_reflns_number_total             10371
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01126d5.cif
_cod_data_source_block           ad00292a
_cod_depositor_comments
'Adding full bibliography for 7134557--7134558.cif.'
_cod_original_cell_volume        2591.0(12)
_cod_original_formula_sum        'C62.30 H56.60 Cl0.60 N2 O4'
_cod_database_code               7134558
_shelx_shelxl_version_number     2019/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.872
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
O1 O 0.67437(9) 0.60703(7) 0.69240(8) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.58387(9) 0.68701(8) 0.83849(8) 0.0331(3) Uani 1 1 d . . . . .
O3 O 0.22709(10) -0.09540(8) 0.73289(9) 0.0395(3) Uani 1 1 d . . . . .
O4 O 0.04677(10) -0.02236(8) 0.66804(10) 0.0410(3) Uani 1 1 d . . . . .
N1 N 0.50876(10) 0.52167(9) 0.74209(9) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.21972(11) 0.08641(9) 0.72026(10) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.51621(11) 0.44789(10) 0.67474(11) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.45620(11) 0.36059(10) 0.66527(11) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.46941(12) 0.28488(11) 0.59206(11) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.427245 0.228141 0.584595 0.034 Uiso 1 1 calc R U . . .
C4 C 0.54130(12) 0.29194(11) 0.53231(11) 0.0288(3) Uani 1 1 d . . . . .
C5 C 0.60169(12) 0.37865(11) 0.54313(12) 0.0303(3) Uani 1 1 d . . . . .
H5 H 0.652523 0.383285 0.502324 0.036 Uiso 1 1 calc R U . . .
C6 C 0.59003(12) 0.45591(11) 0.60968(11) 0.0279(3) Uani 1 1 d . . . . .
C7 C 0.65117(12) 0.54317(11) 0.61057(12) 0.0293(3) Uani 1 1 d . . . . .
C8 C 0.69406(13) 0.57562(12) 0.54026(13) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.690132 0.544813 0.476727 0.040 Uiso 1 1 calc R U . . .
C9 C 0.74541(13) 0.66391(12) 0.58039(13) 0.0373(4) Uani 1 1 d . . . . .
H9 H 0.783076 0.703654 0.548899 0.045 Uiso 1 1 calc R U . . .
C10 C 0.73090(13) 0.68146(12) 0.67255(13) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.76196(15) 0.76264(13) 0.74463(14) 0.0431(4) Uani 1 1 d . . . . .
H11 H 0.815297 0.802319 0.729850 0.052 Uiso 1 1 calc R U . . .
C12 C 0.73105(15) 0.79405(12) 0.82877(14) 0.0425(4) Uani 1 1 d . . . . .
H12 H 0.769535 0.849667 0.861889 0.051 Uiso 1 1 calc R U . . .
C13 C 0.65264(14) 0.76158(11) 0.87898(13) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.63174(15) 0.79444(12) 0.96751(13) 0.0404(4) Uani 1 1 d . . . . .
H14 H 0.666669 0.846690 1.010224 0.048 Uiso 1 1 calc R U . . .
C15 C 0.54873(15) 0.73643(12) 0.98376(13) 0.0389(4) Uani 1 1 d . . . . .
H15 H 0.517894 0.741395 1.039950 0.047 Uiso 1 1 calc R U . . .
C16 C 0.52074(13) 0.67144(11) 0.90332(12) 0.0309(3) Uani 1 1 d . . . . .
C17 C 0.44394(12) 0.59125(11) 0.88309(11) 0.0291(3) Uani 1 1 d . . . . .
C18 C 0.44500(12) 0.51359(10) 0.80563(11) 0.0273(3) Uani 1 1 d . . . . .
C19 C 0.38009(12) 0.42997(11) 0.80336(11) 0.0272(3) Uani 1 1 d . . . . .
C20 C 0.31087(12) 0.42828(11) 0.87169(12) 0.0293(3) Uani 1 1 d . . . . .
H20 H 0.269000 0.372511 0.870366 0.035 Uiso 1 1 calc R U . . .
C21 C 0.30346(12) 0.50521(11) 0.93906(12) 0.0305(3) Uani 1 1 d . . . . .
C22 C 0.37245(13) 0.58528(11) 0.94415(12) 0.0314(3) Uani 1 1 d . . . . .
H22 H 0.368974 0.637715 0.992518 0.038 Uiso 1 1 calc R U . . .
C23 C 0.38753(11) 0.35281(10) 0.73137(11) 0.0270(3) Uani 1 1 d . . . . .
C24 C 0.56054(13) 0.21042(11) 0.45565(12) 0.0329(4) Uani 1 1 d . . . . .
C25 C 0.48506(17) 0.12530(14) 0.45024(15) 0.0503(5) Uani 1 1 d . . . . .
H25A H 0.494656 0.102741 0.511249 0.075 Uiso 1 1 calc R U . . .
H25B H 0.500179 0.074642 0.400801 0.075 Uiso 1 1 calc R U . . .
H25C H 0.411875 0.143867 0.435211 0.075 Uiso 1 1 calc R U . . .
C26 C 0.67415(15) 0.17892(14) 0.47866(15) 0.0480(5) Uani 1 1 d . . . . .
H26A H 0.724008 0.232464 0.481680 0.072 Uiso 1 1 calc R U . . .
H26B H 0.687735 0.127589 0.429217 0.072 Uiso 1 1 calc R U . . .
H26C H 0.683314 0.156589 0.539770 0.072 Uiso 1 1 calc R U . . .
C27 C 0.54416(18) 0.24430(14) 0.36006(13) 0.0474(5) Uani 1 1 d . . . . .
H27A H 0.472542 0.267343 0.347790 0.071 Uiso 1 1 calc R U . . .
H27B H 0.553303 0.191688 0.310233 0.071 Uiso 1 1 calc R U . . .
H27C H 0.596128 0.295613 0.360773 0.071 Uiso 1 1 calc R U . . .
C28 C 0.22406(13) 0.50862(12) 1.00886(12) 0.0342(4) Uani 1 1 d . . . . .
C29 C 0.28391(14) 0.52497(13) 1.11020(12) 0.0382(4) Uani 1 1 d . . . . .
H29A H 0.326319 0.470226 1.120568 0.057 Uiso 1 1 calc R U . . .
H29B H 0.233104 0.533332 1.154906 0.057 Uiso 1 1 calc R U . . .
H29C H 0.330583 0.581798 1.119962 0.057 Uiso 1 1 calc R U . . .
C30 C 0.15059(14) 0.59072(15) 0.99405(14) 0.0436(4) Uani 1 1 d . . . . .
H30A H 0.192917 0.650210 1.004802 0.065 Uiso 1 1 calc R U . . .
H30B H 0.099756 0.594555 1.038708 0.065 Uiso 1 1 calc R U . . .
H30C H 0.112335 0.579614 0.929199 0.065 Uiso 1 1 calc R U . . .
C31 C 0.15696(15) 0.41672(14) 0.99435(14) 0.0446(4) Uani 1 1 d . . . . .
H31A H 0.117430 0.405148 0.929987 0.067 Uiso 1 1 calc R U . . .
H31B H 0.107234 0.421929 1.040036 0.067 Uiso 1 1 calc R U . . .
H31C H 0.203168 0.364113 1.003719 0.067 Uiso 1 1 calc R U . . .
C32 C 0.32428(13) 0.09639(11) 0.74884(12) 0.0302(3) Uani 1 1 d . . . . .
C33 C 0.38425(12) 0.18219(11) 0.75118(11) 0.0287(3) Uani 1 1 d . . . . .
C34 C 0.49664(13) 0.18397(11) 0.77546(11) 0.0304(3) Uani 1 1 d . . . . .
H34 H 0.536173 0.241133 0.777079 0.036 Uiso 1 1 calc R U . . .
C35 C 0.54918(13) 0.10593(11) 0.79645(12) 0.0321(3) Uani 1 1 d . . . . .
C36 C 0.48779(14) 0.02278(11) 0.80001(12) 0.0337(4) Uani 1 1 d . . . . .
H36 H 0.523638 -0.030603 0.817913 0.040 Uiso 1 1 calc R U . . .
C37 C 0.37942(14) 0.01630(11) 0.77878(12) 0.0327(4) Uani 1 1 d . . . . .
C38 C 0.32260(14) -0.07038(12) 0.78848(13) 0.0359(4) Uani 1 1 d . . . . .
C39 C 0.35022(17) -0.13766(13) 0.84312(15) 0.0449(4) Uani 1 1 d . . . . .
H39 H 0.412720 -0.137481 0.887781 0.054 Uiso 1 1 calc R U . . .
C40 C 0.26738(17) -0.20781(14) 0.82014(17) 0.0514(5) Uani 1 1 d . . . . .
H40 H 0.263918 -0.264205 0.846509 0.062 Uiso 1 1 calc R U . . .
C41 C 0.19373(16) -0.18011(12) 0.75367(16) 0.0457(5) Uani 1 1 d . . . . .
C42 C 0.09462(18) -0.22420(14) 0.70480(19) 0.0557(6) Uani 1 1 d . . . . .
H42 H 0.086423 -0.288898 0.710748 0.067 Uiso 1 1 calc R U . . .
C43 C 0.01128(17) -0.19233(14) 0.65243(17) 0.0535(5) Uani 1 1 d . . . . .
H43 H -0.040609 -0.240852 0.624385 0.064 Uiso 1 1 calc R U . . .
C44 C -0.01691(15) -0.10096(13) 0.62933(15) 0.0443(5) Uani 1 1 d . . . . .
C45 C -0.10348(16) -0.07447(14) 0.57401(15) 0.0470(5) Uani 1 1 d . . . . .
H45 H -0.160703 -0.114915 0.539833 0.056 Uiso 1 1 calc R U . . .
C46 C -0.09237(15) 0.02434(14) 0.57691(15) 0.0448(4) Uani 1 1 d . . . . .
H46 H -0.140085 0.062825 0.544707 0.054 Uiso 1 1 calc R U . . .
C47 C 0.00038(14) 0.05362(12) 0.63507(13) 0.0368(4) Uani 1 1 d . . . . .
C48 C 0.05494(13) 0.14706(12) 0.65955(12) 0.0339(4) Uani 1 1 d . . . . .
C49 C 0.16717(13) 0.15997(11) 0.69425(12) 0.0303(3) Uani 1 1 d . . . . .
C50 C 0.21745(12) 0.25167(11) 0.69985(11) 0.0286(3) Uani 1 1 d . . . . .
C51 C 0.15421(12) 0.32883(11) 0.67957(11) 0.0296(3) Uani 1 1 d . . . . .
H51 H 0.187550 0.389243 0.682572 0.036 Uiso 1 1 calc R U . . .
C52 C 0.04680(13) 0.31801(11) 0.65590(12) 0.0318(3) Uani 1 1 d . . . . .
C53 C -0.00116(13) 0.22508(12) 0.64367(13) 0.0350(4) Uani 1 1 d . . . . .
H53 H -0.075411 0.217031 0.623582 0.042 Uiso 1 1 calc R U . . .
C54 C 0.67018(14) 0.10436(12) 0.81557(13) 0.0375(4) Uani 1 1 d . . . . .
C55 C 0.70455(18) 0.0855(2) 0.91598(16) 0.0620(6) Uani 1 1 d . . . . .
H55A H 0.671198 0.025649 0.923636 0.093 Uiso 1 1 calc R U . . .
H55B H 0.682850 0.137086 0.961085 0.093 Uiso 1 1 calc R U . . .
H55C H 0.781698 0.081581 0.927805 0.093 Uiso 1 1 calc R U . . .
C56 C 0.70717(15) 0.02584(13) 0.74467(15) 0.0429(4) Uani 1 1 d . . . . .
H56A H 0.685991 0.038992 0.680323 0.064 Uiso 1 1 calc R U . . .
H56B H 0.674785 -0.035006 0.750597 0.064 Uiso 1 1 calc R U . . .
H56C H 0.784414 0.023296 0.757734 0.064 Uiso 1 1 calc R U . . .
C57 C 0.72295(15) 0.19746(14) 0.80355(18) 0.0532(6) Uani 1 1 d . . . . .
H57A H 0.799830 0.191435 0.810500 0.080 Uiso 1 1 calc R U . . .
H57B H 0.706054 0.248444 0.851865 0.080 Uiso 1 1 calc R U . . .
H57C H 0.696763 0.212128 0.740602 0.080 Uiso 1 1 calc R U . . .
C58 C -0.02465(13) 0.40102(12) 0.64205(13) 0.0358(4) Uani 1 1 d . . . . .
C59 C -0.07294(15) 0.39181(14) 0.53742(14) 0.0447(4) Uani 1 1 d . . . . .
H59A H -0.121091 0.443240 0.528835 0.067 Uiso 1 1 calc R U . . .
H59B H -0.112261 0.330877 0.517315 0.067 Uiso 1 1 calc R U . . .
H59C H -0.016307 0.395432 0.499264 0.067 Uiso 1 1 calc R U . . .
C60 C 0.03669(16) 0.49674(13) 0.67208(16) 0.0459(5) Uani 1 1 d . . . . .
H60A H 0.091348 0.500814 0.631980 0.069 Uiso 1 1 calc R U . . .
H60B H 0.070062 0.502571 0.738269 0.069 Uiso 1 1 calc R U . . .
H60C H -0.012194 0.547949 0.665154 0.069 Uiso 1 1 calc R U . . .
C61 C -0.11314(16) 0.40022(16) 0.70255(16) 0.0510(5) Uani 1 1 d . . . . .
H61A H -0.081971 0.403366 0.769047 0.076 Uiso 1 1 calc R U . . .
H61B H -0.157186 0.341869 0.681585 0.076 Uiso 1 1 calc R U . . .
H61C H -0.156860 0.454907 0.695717 0.076 Uiso 1 1 calc R U . . .
C65 C 0.32807(12) 0.26105(11) 0.72768(11) 0.0275(3) Uani 1 1 d . . . . .
Cl5 Cl -0.0157(9) 0.1270(14) 1.0714(11) 0.204(9) Uani 0.1 1 d D U P A -3
Cl6 Cl 0.0678(13) 0.1006(18) 0.9040(7) 0.173(9) Uani 0.1 1 d D U P A -3
C62 C 0.053(3) 0.0446(16) 1.0012(17) 0.118(4) Uani 0.1 1 d D U P A -3
H62A H 0.123003 0.032601 1.036231 0.142 Uiso 0.1 1 calc R U P A -3
H62B H 0.011873 -0.016171 0.980733 0.142 Uiso 0.1 1 calc R U P A -3
Cl1 Cl 0.0074(5) -0.0209(5) 0.9546(4) 0.0643(16) Uani 0.1 1 d D U P B -2
Cl4 Cl 0.0443(10) 0.1716(8) 0.9425(11) 0.139(6) Uani 0.1 1 d D U P B -2
C64 C 0.006(3) 0.0953(8) 1.0171(16) 0.118(4) Uani 0.1 1 d D U P B -2
H64A H -0.065719 0.109270 1.031854 0.142 Uiso 0.1 1 calc R U P B -2
H64B H 0.056208 0.102938 1.077074 0.142 Uiso 0.1 1 calc R U P B -2
Cl2 Cl -0.1019(6) -0.0380(5) 1.0814(5) 0.0646(17) Uani 0.1 1 d D U P C -1
Cl3 Cl 0.0243(6) 0.0737(7) 0.9553(9) 0.118(4) Uani 0.1 1 d D U P C -1
C63 C -0.017(2) -0.0282(13) 0.9968(18) 0.0643(16) Uani 0.1 1 d D U P C -1
H63B H 0.049077 -0.057187 1.020543 0.077 Uiso 0.1 1 calc R U P C -1
H63A H -0.049707 -0.071739 0.939242 0.077 Uiso 0.1 1 calc R U P C -1
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C10 O1 C7 107.33(13) . . ?
C16 O2 C13 107.67(13) . . ?
C38 O3 C41 107.07(15) . . ?
C47 O4 C44 107.65(15) . . ?
C18 N1 C1 119.05(13) . . ?
C49 N2 C32 119.22(14) . . ?
N1 C1 C2 123.10(14) . . ?
N1 C1 C6 118.38(14) . . ?
C2 C1 C6 118.50(14) . . ?
C23 C2 C3 122.55(14) . . ?
C23 C2 C1 117.74(14) . . ?
C3 C2 C1 119.70(14) . . ?
C4 C3 C2 121.56(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.28(14) . . ?
C3 C4 C24 122.76(14) . . ?
C5 C4 C24 118.95(14) . . ?
C6 C5 C4 123.28(15) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 118.60(14) . . ?
C5 C6 C7 118.67(14) . . ?
C1 C6 C7 122.72(14) . . ?
C8 C7 O1 109.50(14) . . ?
C8 C7 C6 130.58(15) . . ?
O1 C7 C6 119.92(14) . . ?
C7 C8 C9 106.61(16) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
C10 C9 C8 107.25(16) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 O1 109.29(15) . . ?
C9 C10 C11 130.71(16) . . ?
O1 C10 C11 119.97(16) . . ?
C12 C11 C10 133.38(17) . . ?
C12 C11 H11 113.3 . . ?
C10 C11 H11 113.3 . . ?
C11 C12 C13 133.87(16) . . ?
C11 C12 H12 113.1 . . ?
C13 C12 H12 113.1 . . ?
C14 C13 O2 109.22(16) . . ?
C14 C13 C12 129.76(16) . . ?
O2 C13 C12 121.02(15) . . ?
C13 C14 C15 107.10(16) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C16 C15 C14 107.08(17) . . ?
C16 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
O2 C16 C15 108.91(15) . . ?
O2 C16 C17 120.52(14) . . ?
C15 C16 C17 130.43(16) . . ?
C22 C17 C18 118.22(15) . . ?
C22 C17 C16 118.61(14) . . ?
C18 C17 C16 122.98(15) . . ?
N1 C18 C19 123.13(14) . . ?
N1 C18 C17 118.67(14) . . ?
C19 C18 C17 118.15(14) . . ?
C23 C19 C20 122.87(14) . . ?
C23 C19 C18 117.40(14) . . ?
C20 C19 C18 119.72(14) . . ?
C21 C20 C19 121.42(15) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.29(15) . . ?
C20 C21 C28 122.86(15) . . ?
C22 C21 C28 118.85(14) . . ?
C17 C22 C21 123.76(15) . . ?
C17 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C2 C23 C19 119.53(14) . . ?
C2 C23 C65 119.57(14) . . ?
C19 C23 C65 120.80(14) . . ?
C27 C24 C25 108.54(16) . . ?
C27 C24 C4 108.99(14) . . ?
C25 C24 C4 111.97(14) . . ?
C27 C24 C26 110.32(16) . . ?
C25 C24 C26 108.17(16) . . ?
C4 C24 C26 108.85(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.10(16) . . ?
C31 C28 C21 112.08(14) . . ?
C29 C28 C21 109.46(14) . . ?
C31 C28 C30 108.97(15) . . ?
C29 C28 C30 109.94(15) . . ?
C21 C28 C30 108.27(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 123.22(15) . . ?
N2 C32 C37 118.33(15) . . ?
C33 C32 C37 118.45(15) . . ?
C65 C33 C34 123.27(14) . . ?
C65 C33 C32 117.47(14) . . ?
C34 C33 C32 119.26(15) . . ?
C35 C34 C33 121.99(15) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.02(15) . . ?
C34 C35 C54 122.74(15) . . ?
C36 C35 C54 119.23(15) . . ?
C37 C36 C35 123.09(15) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C32 118.84(15) . . ?
C36 C37 C38 119.34(16) . . ?
C32 C37 C38 121.82(15) . . ?
C39 C38 O3 109.91(16) . . ?
C39 C38 C37 130.84(18) . . ?
O3 C38 C37 119.18(16) . . ?
C38 C39 C40 106.24(19) . . ?
C38 C39 H39 126.9 . . ?
C40 C39 H39 126.9 . . ?
C41 C40 C39 107.61(17) . . ?
C41 C40 H40 126.2 . . ?
C39 C40 H40 126.2 . . ?
C40 C41 O3 109.17(18) . . ?
C40 C41 C42 131.44(19) . . ?
O3 C41 C42 119.38(19) . . ?
C43 C42 C41 132.95(19) . . ?
C43 C42 H42 113.5 . . ?
C41 C42 H42 113.5 . . ?
C42 C43 C44 134.26(19) . . ?
C42 C43 H43 112.9 . . ?
C44 C43 H43 112.9 . . ?
C45 C44 O4 108.98(17) . . ?
C45 C44 C43 130.68(18) . . ?
O4 C44 C43 120.30(19) . . ?
C44 C45 C46 107.34(17) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
C47 C46 C45 106.56(19) . . ?
C47 C46 H46 126.7 . . ?
C45 C46 H46 126.7 . . ?
C46 C47 O4 109.46(16) . . ?
C46 C47 C48 130.58(18) . . ?
O4 C47 C48 119.83(16) . . ?
C53 C48 C49 118.43(15) . . ?
C53 C48 C47 118.76(15) . . ?
C49 C48 C47 122.70(16) . . ?
N2 C49 C50 122.67(15) . . ?
N2 C49 C48 118.65(15) . . ?
C50 C49 C48 118.68(15) . . ?
C65 C50 C51 123.02(14) . . ?
C65 C50 C49 117.70(15) . . ?
C51 C50 C49 119.26(14) . . ?
C52 C51 C50 121.53(15) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 118.47(15) . . ?
C51 C52 C58 122.94(15) . . ?
C53 C52 C58 118.59(14) . . ?
C48 C53 C52 123.11(15) . . ?
C48 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C55 C54 C57 109.39(18) . . ?
C55 C54 C56 109.86(17) . . ?
C57 C54 C56 107.37(16) . . ?
C55 C54 C35 108.99(16) . . ?
C57 C54 C35 112.11(15) . . ?
C56 C54 C35 109.11(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C58 C52 109.63(15) . . ?
C61 C58 C59 109.70(16) . . ?
C52 C58 C59 109.30(15) . . ?
C61 C58 C60 107.60(16) . . ?
C52 C58 C60 111.92(14) . . ?
C59 C58 C60 108.65(16) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C33 C65 C50 119.50(14) . . ?
C33 C65 C23 119.19(14) . . ?
C50 C65 C23 121.31(14) . . ?
Cl6 C62 Cl5 103.4(10) . . ?
Cl6 C62 H62A 111.1 . . ?
Cl5 C62 H62A 111.1 . . ?
Cl6 C62 H62B 111.1 . . ?
Cl5 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
Cl4 C64 Cl1 106.3(8) . . ?
Cl4 C64 H64A 110.5 . . ?
Cl1 C64 H64A 110.5 . . ?
Cl4 C64 H64B 110.5 . . ?
Cl1 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
Cl3 C63 Cl2 129.2(11) . . ?
Cl3 C63 H63B 105.0 . . ?
Cl2 C63 H63B 105.0 . . ?
Cl3 C63 H63A 105.0 . . ?
Cl2 C63 H63A 105.0 . . ?
H63B C63 H63A 105.9 . . ?
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
O1 C10 1.3689(19) . ?
O1 C7 1.369(2) . ?
O2 C16 1.368(2) . ?
O2 C13 1.3688(19) . ?
O3 C38 1.367(2) . ?
O3 C41 1.372(2) . ?
O4 C47 1.367(2) . ?
O4 C44 1.370(2) . ?
N1 C18 1.335(2) . ?
N1 C1 1.336(2) . ?
N2 C49 1.334(2) . ?
N2 C32 1.337(2) . ?
C1 C2 1.433(2) . ?
C1 C6 1.446(2) . ?
C2 C23 1.408(2) . ?
C2 C3 1.424(2) . ?
C3 C4 1.367(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(2) . ?
C4 C24 1.530(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(2) . ?
C7 C8 1.365(2) . ?
C8 C9 1.412(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.442(3) . ?
C11 C12 1.350(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.435(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(3) . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.462(2) . ?
C17 C22 1.374(2) . ?
C17 C18 1.453(2) . ?
C18 C19 1.439(2) . ?
C19 C23 1.411(2) . ?
C19 C20 1.426(2) . ?
C20 C21 1.367(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(2) . ?
C21 C28 1.533(2) . ?
C22 H22 0.9500 . ?
C23 C65 1.497(2) . ?
C24 C27 1.526(3) . ?
C24 C25 1.527(2) . ?
C24 C26 1.534(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.527(3) . ?
C28 C29 1.532(3) . ?
C28 C30 1.540(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.430(2) . ?
C32 C37 1.448(2) . ?
C33 C65 1.410(2) . ?
C33 C34 1.426(2) . ?
C34 C35 1.367(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.427(2) . ?
C35 C54 1.532(2) . ?
C36 C37 1.372(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.464(2) . ?
C38 C39 1.360(3) . ?
C39 C40 1.412(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.438(3) . ?
C42 C43 1.344(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.441(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(3) . ?
C45 C46 1.414(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.466(2) . ?
C48 C53 1.371(2) . ?
C48 C49 1.446(2) . ?
C49 C50 1.438(2) . ?
C50 C65 1.410(2) . ?
C50 C51 1.424(2) . ?
C51 C52 1.365(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.430(2) . ?
C52 C58 1.533(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.524(3) . ?
C54 C57 1.530(3) . ?
C54 C56 1.532(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C61 1.533(3) . ?
C58 C59 1.534(3) . ?
C58 C60 1.535(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl5 C62 1.771(9) . ?
Cl6 C62 1.760(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
Cl1 C64 1.767(9) . ?
Cl4 C64 1.765(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
Cl2 C63 1.774(9) . ?
Cl3 C63 1.766(9) . ?
C63 H63B 0.9900 . ?
C63 H63A 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N1 C1 C2 2.0(2) . . . . ?
C18 N1 C1 C6 -176.58(14) . . . . ?
N1 C1 C2 C23 -0.9(2) . . . . ?
C6 C1 C2 C23 177.73(14) . . . . ?
N1 C1 C2 C3 -179.40(14) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C23 C2 C3 C4 -175.88(15) . . . . ?
C1 C2 C3 C4 2.6(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C3 C4 C24 177.41(14) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C24 C4 C5 C6 179.84(15) . . . . ?
C4 C5 C6 C1 2.7(2) . . . . ?
C4 C5 C6 C7 -176.11(14) . . . . ?
N1 C1 C6 C5 176.92(14) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
N1 C1 C6 C7 -4.3(2) . . . . ?
C2 C1 C6 C7 177.05(14) . . . . ?
C10 O1 C7 C8 1.17(18) . . . . ?
C10 O1 C7 C6 -179.50(14) . . . . ?
C5 C6 C7 C8 24.3(3) . . . . ?
C1 C6 C7 C8 -154.51(17) . . . . ?
C5 C6 C7 O1 -154.88(15) . . . . ?
C1 C6 C7 O1 26.3(2) . . . . ?
O1 C7 C8 C9 -0.46(18) . . . . ?
C6 C7 C8 C9 -179.69(16) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C8 C9 C10 O1 1.2(2) . . . . ?
C8 C9 C10 C11 -176.79(19) . . . . ?
C7 O1 C10 C9 -1.45(19) . . . . ?
C7 O1 C10 C11 176.76(16) . . . . ?
C9 C10 C11 C12 162.4(2) . . . . ?
O1 C10 C11 C12 -15.3(3) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C16 O2 C13 C14 -1.46(19) . . . . ?
C16 O2 C13 C12 178.77(16) . . . . ?
C11 C12 C13 C14 174.8(2) . . . . ?
C11 C12 C13 O2 -5.5(3) . . . . ?
O2 C13 C14 C15 1.7(2) . . . . ?
C12 C13 C14 C15 -178.59(19) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C13 O2 C16 C15 0.66(19) . . . . ?
C13 O2 C16 C17 -175.43(14) . . . . ?
C14 C15 C16 O2 0.4(2) . . . . ?
C14 C15 C16 C17 175.93(17) . . . . ?
O2 C16 C17 C22 -171.34(15) . . . . ?
C15 C16 C17 C22 13.5(3) . . . . ?
O2 C16 C17 C18 13.7(2) . . . . ?
C15 C16 C17 C18 -161.41(18) . . . . ?
C1 N1 C18 C19 -2.4(2) . . . . ?
C1 N1 C18 C17 175.01(14) . . . . ?
C22 C17 C18 N1 175.27(14) . . . . ?
C16 C17 C18 N1 -9.8(2) . . . . ?
C22 C17 C18 C19 -7.2(2) . . . . ?
C16 C17 C18 C19 167.80(14) . . . . ?
N1 C18 C19 C23 1.7(2) . . . . ?
C17 C18 C19 C23 -175.77(14) . . . . ?
N1 C18 C19 C20 -177.51(15) . . . . ?
C17 C18 C19 C20 5.0(2) . . . . ?
C23 C19 C20 C21 -178.23(15) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
C19 C20 C21 C22 -4.6(2) . . . . ?
C19 C20 C21 C28 175.29(15) . . . . ?
C18 C17 C22 C21 3.6(2) . . . . ?
C16 C17 C22 C21 -171.54(15) . . . . ?
C20 C21 C22 C17 2.3(2) . . . . ?
C28 C21 C22 C17 -177.59(15) . . . . ?
C3 C2 C23 C19 178.59(14) . . . . ?
C1 C2 C23 C19 0.1(2) . . . . ?
C3 C2 C23 C65 2.0(2) . . . . ?
C1 C2 C23 C65 -176.44(13) . . . . ?
C20 C19 C23 C2 178.69(14) . . . . ?
C18 C19 C23 C2 -0.5(2) . . . . ?
C20 C19 C23 C65 -4.8(2) . . . . ?
C18 C19 C23 C65 176.02(13) . . . . ?
C3 C4 C24 C27 124.25(18) . . . . ?
C5 C4 C24 C27 -56.7(2) . . . . ?
C3 C4 C24 C25 4.2(2) . . . . ?
C5 C4 C24 C25 -176.76(16) . . . . ?
C3 C4 C24 C26 -115.38(18) . . . . ?
C5 C4 C24 C26 63.7(2) . . . . ?
C20 C21 C28 C31 0.7(2) . . . . ?
C22 C21 C28 C31 -179.44(15) . . . . ?
C20 C21 C28 C29 120.58(18) . . . . ?
C22 C21 C28 C29 -59.5(2) . . . . ?
C20 C21 C28 C30 -119.57(18) . . . . ?
C22 C21 C28 C30 60.3(2) . . . . ?
C49 N2 C32 C33 -1.4(2) . . . . ?
C49 N2 C32 C37 178.63(15) . . . . ?
N2 C32 C33 C65 4.1(2) . . . . ?
C37 C32 C33 C65 -175.94(14) . . . . ?
N2 C32 C33 C34 -174.99(15) . . . . ?
C37 C32 C33 C34 4.9(2) . . . . ?
C65 C33 C34 C35 -178.92(15) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C36 -4.3(2) . . . . ?
C33 C34 C35 C54 175.39(15) . . . . ?
C34 C35 C36 C37 3.4(2) . . . . ?
C54 C35 C36 C37 -176.32(16) . . . . ?
C35 C36 C37 C32 1.7(2) . . . . ?
C35 C36 C37 C38 -177.25(15) . . . . ?
N2 C32 C37 C36 174.13(15) . . . . ?
C33 C32 C37 C36 -5.8(2) . . . . ?
N2 C32 C37 C38 -6.9(2) . . . . ?
C33 C32 C37 C38 173.13(15) . . . . ?
C41 O3 C38 C39 0.41(19) . . . . ?
C41 O3 C38 C37 177.75(15) . . . . ?
C36 C37 C38 C39 24.5(3) . . . . ?
C32 C37 C38 C39 -154.42(19) . . . . ?
C36 C37 C38 O3 -152.18(16) . . . . ?
C32 C37 C38 O3 28.9(2) . . . . ?
O3 C38 C39 C40 -0.1(2) . . . . ?
C37 C38 C39 C40 -177.01(17) . . . . ?
C38 C39 C40 C41 -0.3(2) . . . . ?
C39 C40 C41 O3 0.5(2) . . . . ?
C39 C40 C41 C42 179.4(2) . . . . ?
C38 O3 C41 C40 -0.6(2) . . . . ?
C38 O3 C41 C42 -179.63(17) . . . . ?
C40 C41 C42 C43 165.5(3) . . . . ?
O3 C41 C42 C43 -15.7(4) . . . . ?
C41 C42 C43 C44 -5.4(5) . . . . ?
C47 O4 C44 C45 -1.1(2) . . . . ?
C47 O4 C44 C43 -179.18(17) . . . . ?
C42 C43 C44 C45 179.1(2) . . . . ?
C42 C43 C44 O4 -3.4(4) . . . . ?
O4 C44 C45 C46 1.1(2) . . . . ?
C43 C44 C45 C46 178.9(2) . . . . ?
C44 C45 C46 C47 -0.7(2) . . . . ?
C45 C46 C47 O4 0.0(2) . . . . ?
C45 C46 C47 C48 175.87(18) . . . . ?
C44 O4 C47 C46 0.7(2) . . . . ?
C44 O4 C47 C48 -175.69(15) . . . . ?
C46 C47 C48 C53 18.4(3) . . . . ?
O4 C47 C48 C53 -166.06(16) . . . . ?
C46 C47 C48 C49 -157.56(19) . . . . ?
O4 C47 C48 C49 18.0(3) . . . . ?
C32 N2 C49 C50 -3.1(2) . . . . ?
C32 N2 C49 C48 177.32(15) . . . . ?
C53 C48 C49 N2 172.30(16) . . . . ?
C47 C48 C49 N2 -11.7(3) . . . . ?
C53 C48 C49 C50 -7.3(2) . . . . ?
C47 C48 C49 C50 168.67(15) . . . . ?
N2 C49 C50 C65 4.6(2) . . . . ?
C48 C49 C50 C65 -175.75(15) . . . . ?
N2 C49 C50 C51 -173.90(15) . . . . ?
C48 C49 C50 C51 5.7(2) . . . . ?
C65 C50 C51 C52 -177.74(15) . . . . ?
C49 C50 C51 C52 0.7(2) . . . . ?
C50 C51 C52 C53 -5.4(2) . . . . ?
C50 C51 C52 C58 174.52(15) . . . . ?
C49 C48 C53 C52 2.8(3) . . . . ?
C47 C48 C53 C52 -173.39(16) . . . . ?
C51 C52 C53 C48 3.6(3) . . . . ?
C58 C52 C53 C48 -176.24(16) . . . . ?
C34 C35 C54 C55 118.5(2) . . . . ?
C36 C35 C54 C55 -61.9(2) . . . . ?
C34 C35 C54 C57 -2.8(2) . . . . ?
C36 C35 C54 C57 176.90(16) . . . . ?
C34 C35 C54 C56 -121.56(18) . . . . ?
C36 C35 C54 C56 58.1(2) . . . . ?
C51 C52 C58 C61 -127.76(19) . . . . ?
C53 C52 C58 C61 52.1(2) . . . . ?
C51 C52 C58 C59 111.96(19) . . . . ?
C53 C52 C58 C59 -68.2(2) . . . . ?
C51 C52 C58 C60 -8.4(2) . . . . ?
C53 C52 C58 C60 171.44(16) . . . . ?
C34 C33 C65 C50 176.76(14) . . . . ?
C32 C33 C65 C50 -2.3(2) . . . . ?
C34 C33 C65 C23 -2.3(2) . . . . ?
C32 C33 C65 C23 178.63(14) . . . . ?
C51 C50 C65 C33 176.76(15) . . . . ?
C49 C50 C65 C33 -1.7(2) . . . . ?
C51 C50 C65 C23 -4.2(2) . . . . ?
C49 C50 C65 C23 177.32(14) . . . . ?
C2 C23 C65 C33 68.4(2) . . . . ?
C19 C23 C65 C33 -108.09(17) . . . . ?
C2 C23 C65 C50 -110.62(17) . . . . ?
C19 C23 C65 C50 72.9(2) . . . . ?
