#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558039.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_1558039
loop_
_publ_author_name
'Zhao, Xiangxiang'
'Chen, Zhongtao'
'Li, Hao'
'Ma, Yuguo'
_publ_section_title
;
 Stereoselectivity Inversion: Isospecific Propylene Polymerization
 Catalyzed by Rigid Cyclic Bis(phenoxyaldimine) Titanium Complexes
;
_journal_issue                   10
_journal_name_full               Macromolecules
_journal_page_first              3806
_journal_page_last               3813
_journal_paper_doi               10.1021/acs.macromol.0c00468
_journal_volume                  53
_journal_year                    2020
_chemical_formula_sum            'C58 H38 F8 N2 O4'
_chemical_formula_weight         978.90
_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-2014/7
_cell_angle_alpha                100.549(5)
_cell_angle_beta                 116.109(6)
_cell_angle_gamma                96.443(5)
_cell_formula_units_Z            2
_cell_length_a                   13.8753(8)
_cell_length_b                   15.2122(8)
_cell_length_c                   15.5548(8)
_cell_measurement_reflns_used    7435
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.2990
_cell_measurement_theta_min      1.9300
_cell_volume                     2828.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28399
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.932
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0901
_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)+(0.0300P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6461
_reflns_number_total             9958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c00468_si_003.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
;Adding full bibliography for 1558039--1558041.cif.

 Adding full bibliography for 1558039--1558041.cif.
;
_cod_database_code               1558039
_shelx_shelxl_version_number     2014/7
_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.
;
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
F1 F 0.7818(2) 0.7801(2) 1.0149(2) 0.0563(8) Uani 1 1 d . . . . .
F2 F 0.8041(2) 0.8199(2) 0.8663(2) 0.0594(8) Uani 1 1 d . . . . .
F3 F 0.4185(2) 0.7811(2) 0.6806(2) 0.0590(8) Uani 1 1 d . . . . .
F4 F 0.3959(2) 0.7307(2) 0.8248(2) 0.0549(8) Uani 1 1 d . . . . .
F5 F 0.3903(2) 0.69102(18) 0.26578(19) 0.0430(7) Uani 1 1 d . . . . .
F6 F 0.5490(2) 0.64426(18) 0.41031(19) 0.0450(7) Uani 1 1 d . . . . .
F7 F 0.3188(2) 0.5999(2) 0.5579(2) 0.0556(8) Uani 1 1 d . . . . .
F8 F 0.1630(2) 0.6514(2) 0.4158(2) 0.0593(8) Uani 1 1 d . . . . .
O1 O 0.7450(3) 0.6096(3) 0.6312(3) 0.0577(10) Uani 1 1 d . . . . .
H1A H 0.6835 0.6147 0.5932 0.087 Uiso 1 1 calc R U . . .
O2 O 0.7726(3) 0.8193(3) 0.6223(3) 0.0588(10) Uani 1 1 d . . . . .
H2A H 0.7741 0.7656 0.6037 0.088 Uiso 1 1 calc R U . . .
O3 O 0.6827(3) 0.6141(2) 1.0012(2) 0.0468(9) Uani 1 1 d . . . . .
O4 O 0.3080(3) 0.8415(2) 0.2901(2) 0.0473(8) Uani 1 1 d . . . . .
N1 N 0.5367(3) 0.6061(3) 0.5658(3) 0.0394(9) Uani 1 1 d . . . . .
N2 N 0.6368(3) 0.8225(3) 0.6930(3) 0.0449(10) Uani 1 1 d . . . . .
C1 C 0.5416(4) 0.5792(3) 0.6415(3) 0.0419(12) Uani 1 1 d . . . . .
H1 H 0.4785 0.5672 0.6484 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6447(4) 0.5679(3) 0.7151(3) 0.0378(11) Uani 1 1 d . . . . .
C3 C 0.7428(4) 0.5837(3) 0.7096(3) 0.0416(12) Uani 1 1 d . . . . .
C4 C 0.8396(4) 0.5710(4) 0.7808(4) 0.0473(13) Uani 1 1 d . . . . .
C5 C 0.8383(4) 0.5407(3) 0.8599(3) 0.0429(12) Uani 1 1 d . . . . .
H5 H 0.9032 0.5320 0.9085 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7428(4) 0.5235(3) 0.8674(3) 0.0379(11) Uani 1 1 d . . . . .
C7 C 0.6476(4) 0.5379(3) 0.7968(3) 0.0399(11) Uani 1 1 d . . . . .
H7 H 0.5837 0.5276 0.8026 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9429(5) 0.5892(5) 0.7717(5) 0.077(2) Uani 1 1 d . . . . .
H8A H 0.9626 0.6530 0.7762 0.116 Uiso 1 1 calc R U . . .
H8B H 0.9308 0.5532 0.7089 0.116 Uiso 1 1 calc R U . . .
H8C H 1.0013 0.5729 0.8242 0.116 Uiso 1 1 calc R U . . .
C9 C 0.7437(4) 0.4863(3) 0.9513(3) 0.0401(11) Uani 1 1 d . . . . .
C10 C 0.7781(4) 0.4058(3) 0.9661(3) 0.0448(12) Uani 1 1 d . . . . .
H10 H 0.8032 0.3752 0.9253 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7753(4) 0.3703(4) 1.0419(4) 0.0508(13) Uani 1 1 d . . . . .
H11 H 0.7947 0.3145 1.0492 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7438(4) 0.4182(3) 1.1058(4) 0.0465(12) Uani 1 1 d . . . . .
H12 H 0.7433 0.3945 1.1567 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7126(4) 0.5011(3) 1.0959(3) 0.0421(12) Uani 1 1 d . . . . .
C14 C 0.7115(4) 0.5322(3) 1.0170(3) 0.0387(11) Uani 1 1 d . . . . .
C15 C 0.6252(4) 0.6526(3) 1.0456(3) 0.0403(11) Uani 1 1 d . . . . .
C16 C 0.6211(4) 0.6263(3) 1.1249(3) 0.0454(12) Uani 1 1 d . . . . .
C17 C 0.6921(4) 0.5613(3) 1.1731(4) 0.0469(13) Uani 1 1 d . . . . .
C18 C 0.8061(5) 0.6218(4) 1.2543(4) 0.0682(17) Uani 1 1 d . . . . .
H18A H 0.8571 0.5832 1.2778 0.102 Uiso 1 1 calc R U . . .
H18B H 0.7983 0.6557 1.3085 0.102 Uiso 1 1 calc R U . . .
H18C H 0.8331 0.6636 1.2265 0.102 Uiso 1 1 calc R U . . .
C19 C 0.6414(6) 0.5046(4) 1.2209(5) 0.0739(19) Uani 1 1 d . . . . .
H19A H 0.5749 0.4628 1.1702 0.111 Uiso 1 1 calc R U . . .
H19B H 0.6249 0.5448 1.2655 0.111 Uiso 1 1 calc R U . . .
H19C H 0.6926 0.4708 1.2571 0.111 Uiso 1 1 calc R U . . .
C20 C 0.5565(4) 0.6672(4) 1.1618(4) 0.0498(13) Uani 1 1 d . . . . .
H20 H 0.5503 0.6501 1.2139 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5030(5) 0.7308(4) 1.1234(4) 0.0531(14) Uani 1 1 d . . . . .
H21 H 0.4592 0.7552 1.1485 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5120(4) 0.7608(4) 1.0467(4) 0.0486(13) Uani 1 1 d . . . . .
H22 H 0.4774 0.8066 1.0230 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5742(4) 0.7204(3) 1.0065(3) 0.0400(11) Uani 1 1 d . . . . .
C24 C 0.5867(4) 0.7504(3) 0.9244(3) 0.0394(11) Uani 1 1 d . . . . .
C25 C 0.6890(4) 0.7764(3) 0.9318(3) 0.0406(11) Uani 1 1 d . . . . .
C26 C 0.7016(4) 0.7986(3) 0.8540(4) 0.0413(11) Uani 1 1 d . . . . .
C27 C 0.6126(4) 0.8030(3) 0.7676(3) 0.0412(12) Uani 1 1 d . . . . .
C28 C 0.5103(4) 0.7789(3) 0.7618(4) 0.0429(12) Uani 1 1 d . . . . .
C29 C 0.4986(4) 0.7533(3) 0.8397(3) 0.0368(11) Uani 1 1 d . . . . .
C30 C 0.5732(4) 0.8530(3) 0.6215(4) 0.0433(12) Uani 1 1 d . . . . .
H30 H 0.5096 0.8684 0.6201 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5997(4) 0.8639(3) 0.5423(3) 0.0405(11) Uani 1 1 d . . . . .
C32 C 0.6968(4) 0.8446(3) 0.5455(4) 0.0448(12) Uani 1 1 d . . . . .
C33 C 0.7170(4) 0.8478(4) 0.4651(4) 0.0491(13) Uani 1 1 d . . . . .
C34 C 0.6398(4) 0.8729(3) 0.3856(4) 0.0479(13) Uani 1 1 d . . . . .
H34 H 0.6539 0.8760 0.3329 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5419(4) 0.8937(3) 0.3802(3) 0.0406(11) Uani 1 1 d . . . . .
C36 C 0.5243(4) 0.8890(3) 0.4610(3) 0.0404(11) Uani 1 1 d . . . . .
H36 H 0.4606 0.9030 0.4607 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8196(5) 0.8216(5) 0.4662(4) 0.0686(17) Uani 1 1 d . . . . .
H37A H 0.8833 0.8666 0.5166 0.103 Uiso 1 1 calc R U . . .
H37B H 0.8163 0.8189 0.4027 0.103 Uiso 1 1 calc R U . . .
H37C H 0.8244 0.7628 0.4798 0.103 Uiso 1 1 calc R U . . .
C38 C 0.4666(4) 0.9207(3) 0.2924(3) 0.0419(12) Uani 1 1 d . . . . .
C39 C 0.5105(5) 0.9716(3) 0.2453(4) 0.0500(13) Uani 1 1 d . . . . .
H39 H 0.5864 0.9912 0.2731 0.060 Uiso 1 1 calc R U . . .
C40 C 0.4436(5) 0.9924(4) 0.1594(4) 0.0579(15) Uani 1 1 d . . . . .
H40 H 0.4744 1.0240 0.1285 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3316(6) 0.9671(4) 0.1189(4) 0.0600(15) Uani 1 1 d . . . . .
H41 H 0.2876 0.9822 0.0608 0.072 Uiso 1 1 calc R U . . .
C42 C 0.2817(5) 0.9195(3) 0.1619(4) 0.0502(13) Uani 1 1 d . . . . .
C43 C 0.3527(4) 0.8955(3) 0.2475(4) 0.0417(12) Uani 1 1 d . . . . .
C44 C 0.1591(5) 0.8969(4) 0.1257(4) 0.0599(15) Uani 1 1 d . . . . .
C45 C 0.0914(6) 0.8950(5) 0.0166(5) 0.098(3) Uani 1 1 d . . . . .
H45A H 0.1089 0.9543 0.0072 0.146 Uiso 1 1 calc R U . . .
H45B H 0.0145 0.8796 -0.0025 0.146 Uiso 1 1 calc R U . . .
H45C H 0.1083 0.8501 -0.0236 0.146 Uiso 1 1 calc R U . . .
C46 C 0.1321(6) 0.9718(4) 0.1900(6) 0.093(2) Uani 1 1 d . . . . .
H46A H 0.1819 0.9801 0.2589 0.139 Uiso 1 1 calc R U . . .
H46B H 0.0579 0.9526 0.1780 0.139 Uiso 1 1 calc R U . . .
H46C H 0.1398 1.0285 0.1726 0.139 Uiso 1 1 calc R U . . .
C47 C 0.1285(5) 0.8074(4) 0.1464(4) 0.0524(14) Uani 1 1 d . . . . .
C48 C 0.2054(4) 0.7845(3) 0.2287(4) 0.0413(11) Uani 1 1 d . . . . .
C49 C 0.1840(4) 0.7052(3) 0.2567(3) 0.0417(12) Uani 1 1 d . . . . .
C50 C 0.0776(4) 0.6509(4) 0.2022(4) 0.0506(13) Uani 1 1 d . . . . .
H50 H 0.0589 0.5990 0.2201 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0005(4) 0.6743(4) 0.1212(4) 0.0591(16) Uani 1 1 d . . . . .
H51 H -0.0715 0.6382 0.0859 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0257(5) 0.7497(4) 0.0925(4) 0.0574(15) Uani 1 1 d . . . . .
H52 H -0.0266 0.7621 0.0360 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2719(4) 0.6771(3) 0.3366(3) 0.0368(11) Uani 1 1 d . . . . .
C54 C 0.3723(4) 0.6720(3) 0.3405(3) 0.0377(11) Uani 1 1 d . . . . .
C55 C 0.4543(4) 0.6477(3) 0.4128(3) 0.0332(10) Uani 1 1 d . . . . .
C56 C 0.4422(4) 0.6243(3) 0.4919(3) 0.0372(11) Uani 1 1 d . . . . .
C57 C 0.3399(4) 0.6248(3) 0.4870(3) 0.0393(11) Uani 1 1 d . . . . .
C58 C 0.2587(4) 0.6505(4) 0.4135(4) 0.0424(12) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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
C3 O1 H1A 109.5 . . ?
C32 O2 H2A 109.5 . . ?
C15 O3 C14 118.9(4) . . ?
C48 O4 C43 117.3(4) . . ?
C1 N1 C56 125.1(4) . . ?
C30 N2 C27 124.1(4) . . ?
N1 C1 C2 119.9(5) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 123.6(4) . . ?
C7 C2 C1 118.8(4) . . ?
O1 C3 C4 117.4(4) . . ?
O1 C3 C2 120.7(4) . . ?
C4 C3 C2 121.9(4) . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 C8 119.8(5) . . ?
C5 C4 C8 121.8(5) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 C9 120.8(4) . . ?
C5 C6 C9 119.8(4) . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C6 120.8(4) . . ?
C14 C9 C6 121.3(4) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 C17 120.2(4) . . ?
C12 C13 C17 122.4(4) . . ?
O3 C14 C13 121.7(4) . . ?
O3 C14 C9 115.2(4) . . ?
C13 C14 C9 123.1(5) . . ?
O3 C15 C16 121.5(4) . . ?
O3 C15 C23 115.3(4) . . ?
C16 C15 C23 123.2(4) . . ?
C15 C16 C20 116.7(5) . . ?
C15 C16 C17 120.2(4) . . ?
C20 C16 C17 122.9(4) . . ?
C13 C17 C16 108.8(4) . . ?
C13 C17 C19 112.1(4) . . ?
C16 C17 C19 112.5(5) . . ?
C13 C17 C18 106.7(4) . . ?
C16 C17 C18 107.1(4) . . ?
C19 C17 C18 109.4(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C16 121.5(5) . . ?
C21 C20 H20 119.2 . . ?
C16 C20 H20 119.2 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C15 C23 C22 118.3(4) . . ?
C15 C23 C24 121.0(4) . . ?
C22 C23 C24 120.7(4) . . ?
C29 C24 C25 116.8(4) . . ?
C29 C24 C23 122.1(4) . . ?
C25 C24 C23 121.2(4) . . ?
F1 C25 C24 121.2(4) . . ?
F1 C25 C26 117.0(4) . . ?
C24 C25 C26 121.8(5) . . ?
F2 C26 C27 120.2(4) . . ?
F2 C26 C25 117.8(4) . . ?
C27 C26 C25 122.0(5) . . ?
C28 C27 C26 115.7(5) . . ?
C28 C27 N2 128.1(5) . . ?
C26 C27 N2 115.9(4) . . ?
F3 C28 C27 120.1(5) . . ?
F3 C28 C29 118.2(4) . . ?
C27 C28 C29 121.6(5) . . ?
F4 C29 C24 122.0(4) . . ?
F4 C29 C28 116.0(4) . . ?
C24 C29 C28 122.0(4) . . ?
N2 C30 C31 120.8(5) . . ?
N2 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C36 C31 C32 120.1(4) . . ?
C36 C31 C30 119.4(5) . . ?
C32 C31 C30 120.3(5) . . ?
O2 C32 C31 122.6(5) . . ?
O2 C32 C33 117.5(5) . . ?
C31 C32 C33 119.8(5) . . ?
C34 C33 C32 118.2(5) . . ?
C34 C33 C37 122.1(5) . . ?
C32 C33 C37 119.7(5) . . ?
C33 C34 C35 123.7(5) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C36 C35 C34 116.5(5) . . ?
C36 C35 C38 124.8(5) . . ?
C34 C35 C38 118.8(4) . . ?
C31 C36 C35 121.7(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 115.9(5) . . ?
C43 C38 C35 124.5(4) . . ?
C39 C38 C35 119.4(5) . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.5(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 121.9(5) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 116.2(5) . . ?
C41 C42 C44 124.3(5) . . ?
C43 C42 C44 119.4(5) . . ?
C38 C43 O4 116.8(4) . . ?
C38 C43 C42 124.0(5) . . ?
O4 C43 C42 119.2(5) . . ?
C42 C44 C47 109.1(5) . . ?
C42 C44 C45 113.1(6) . . ?
C47 C44 C45 111.8(5) . . ?
C42 C44 C46 107.8(5) . . ?
C47 C44 C46 105.9(5) . . ?
C45 C44 C46 108.7(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 117.6(5) . . ?
C52 C47 C44 123.7(5) . . ?
C48 C47 C44 118.5(5) . . ?
O4 C48 C47 121.2(5) . . ?
O4 C48 C49 115.6(4) . . ?
C47 C48 C49 123.1(5) . . ?
C50 C49 C48 117.1(5) . . ?
C50 C49 C53 121.4(5) . . ?
C48 C49 C53 121.5(4) . . ?
C51 C50 C49 120.1(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 121.0(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 120.9(6) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C54 C53 C58 114.3(4) . . ?
C54 C53 C49 123.0(4) . . ?
C58 C53 C49 122.7(4) . . ?
C55 C54 F5 117.1(4) . . ?
C55 C54 C53 124.4(4) . . ?
F5 C54 C53 118.6(4) . . ?
F6 C55 C54 120.3(4) . . ?
F6 C55 C56 118.5(4) . . ?
C54 C55 C56 121.2(4) . . ?
C57 C56 N1 129.3(4) . . ?
C57 C56 C55 115.4(4) . . ?
N1 C56 C55 115.3(4) . . ?
C58 C57 F7 118.0(4) . . ?
C58 C57 C56 122.2(4) . . ?
F7 C57 C56 119.8(4) . . ?
F8 C58 C57 118.3(4) . . ?
F8 C58 C53 119.2(4) . . ?
C57 C58 C53 122.5(4) . . ?
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
F1 C25 1.350(5) . ?
F2 C26 1.341(5) . ?
F3 C28 1.352(6) . ?
F4 C29 1.333(5) . ?
F5 C54 1.363(5) . ?
F6 C55 1.338(5) . ?
F7 C57 1.363(5) . ?
F8 C58 1.345(5) . ?
O1 C3 1.360(6) . ?
O1 H1A 0.8200 . ?
O2 C32 1.354(6) . ?
O2 H2A 0.8200 . ?
O3 C15 1.379(5) . ?
O3 C14 1.382(6) . ?
O4 C48 1.383(6) . ?
O4 C43 1.395(6) . ?
N1 C1 1.293(6) . ?
N1 C56 1.411(6) . ?
N2 C30 1.284(6) . ?
N2 C27 1.411(6) . ?
C1 C2 1.440(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.398(7) . ?
C2 C7 1.414(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.397(7) . ?
C4 C8 1.501(7) . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(6) . ?
C6 C9 1.511(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.385(7) . ?
C9 C14 1.393(6) . ?
C10 C11 1.397(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(6) . ?
C13 C17 1.524(6) . ?
C15 C16 1.386(6) . ?
C15 C23 1.395(7) . ?
C16 C20 1.404(7) . ?
C16 C17 1.533(7) . ?
C17 C19 1.533(7) . ?
C17 C18 1.560(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.351(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.504(6) . ?
C24 C29 1.359(7) . ?
C24 C25 1.378(7) . ?
C25 C26 1.390(7) . ?
C26 C27 1.389(7) . ?
C27 C28 1.383(7) . ?
C28 C29 1.406(7) . ?
C30 C31 1.463(6) . ?
C30 H30 0.9300 . ?
C31 C36 1.394(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.405(7) . ?
C33 C34 1.386(7) . ?
C33 C37 1.514(7) . ?
C34 C35 1.401(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(6) . ?
C35 C38 1.474(7) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.388(7) . ?
C38 C39 1.414(7) . ?
C39 C40 1.370(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.407(7) . ?
C42 C44 1.511(8) . ?
C44 C47 1.513(8) . ?
C44 C45 1.529(8) . ?
C44 C46 1.565(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C52 1.380(8) . ?
C47 C48 1.394(7) . ?
C48 C49 1.401(7) . ?
C49 C50 1.396(7) . ?
C49 C53 1.480(7) . ?
C50 C51 1.392(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.373(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.379(6) . ?
C53 C58 1.408(7) . ?
C54 C55 1.348(6) . ?
C55 C56 1.414(6) . ?
C56 C57 1.388(7) . ?
C57 C58 1.363(7) . ?
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
C56 N1 C1 C2 -176.4(4) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
N1 C1 C2 C7 -179.6(4) . . . . ?
C7 C2 C3 O1 177.6(4) . . . . ?
C1 C2 C3 O1 -1.3(7) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -179.1(4) . . . . ?
O1 C3 C4 C5 -177.3(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
O1 C3 C4 C8 2.3(8) . . . . ?
C2 C3 C4 C8 -179.8(5) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C8 C4 C5 C6 -179.5(5) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C4 C5 C6 C9 176.9(4) . . . . ?
C5 C6 C7 C2 1.5(7) . . . . ?
C9 C6 C7 C2 -176.5(4) . . . . ?
C3 C2 C7 C6 -0.9(6) . . . . ?
C1 C2 C7 C6 178.2(4) . . . . ?
C7 C6 C9 C10 121.8(5) . . . . ?
C5 C6 C9 C10 -56.2(6) . . . . ?
C7 C6 C9 C14 -59.1(6) . . . . ?
C5 C6 C9 C14 122.9(5) . . . . ?
C14 C9 C10 C11 2.9(7) . . . . ?
C6 C9 C10 C11 -177.9(5) . . . . ?
C9 C10 C11 C12 -3.5(8) . . . . ?
C10 C11 C12 C13 1.1(8) . . . . ?
C11 C12 C13 C14 1.8(8) . . . . ?
C11 C12 C13 C17 -171.7(5) . . . . ?
C15 O3 C14 C13 -18.4(7) . . . . ?
C15 O3 C14 C9 164.4(4) . . . . ?
C12 C13 C14 O3 -179.4(4) . . . . ?
C17 C13 C14 O3 -5.7(7) . . . . ?
C12 C13 C14 C9 -2.4(7) . . . . ?
C17 C13 C14 C9 171.3(5) . . . . ?
C10 C9 C14 O3 177.3(4) . . . . ?
C6 C9 C14 O3 -1.9(7) . . . . ?
C10 C9 C14 C13 0.1(7) . . . . ?
C6 C9 C14 C13 -179.1(4) . . . . ?
C14 O3 C15 C16 17.6(7) . . . . ?
C14 O3 C15 C23 -163.7(4) . . . . ?
O3 C15 C16 C20 -177.5(4) . . . . ?
C23 C15 C16 C20 3.9(7) . . . . ?
O3 C15 C16 C17 7.2(7) . . . . ?
C23 C15 C16 C17 -171.4(5) . . . . ?
C14 C13 C17 C16 26.9(6) . . . . ?
C12 C13 C17 C16 -159.7(5) . . . . ?
C14 C13 C17 C19 151.9(5) . . . . ?
C12 C13 C17 C19 -34.7(7) . . . . ?
C14 C13 C17 C18 -88.3(6) . . . . ?
C12 C13 C17 C18 85.1(6) . . . . ?
C15 C16 C17 C13 -27.7(6) . . . . ?
C20 C16 C17 C13 157.3(5) . . . . ?
C15 C16 C17 C19 -152.5(5) . . . . ?
C20 C16 C17 C19 32.5(7) . . . . ?
C15 C16 C17 C18 87.2(5) . . . . ?
C20 C16 C17 C18 -87.8(6) . . . . ?
C15 C16 C20 C21 -1.5(8) . . . . ?
C17 C16 C20 C21 173.6(5) . . . . ?
C16 C20 C21 C22 -1.8(9) . . . . ?
C20 C21 C22 C23 2.9(8) . . . . ?
O3 C15 C23 C22 178.5(4) . . . . ?
C16 C15 C23 C22 -2.8(7) . . . . ?
O3 C15 C23 C24 -2.4(7) . . . . ?
C16 C15 C23 C24 176.3(5) . . . . ?
C21 C22 C23 C15 -0.6(7) . . . . ?
C21 C22 C23 C24 -179.8(5) . . . . ?
C15 C23 C24 C29 128.3(5) . . . . ?
C22 C23 C24 C29 -52.6(6) . . . . ?
C15 C23 C24 C25 -51.7(6) . . . . ?
C22 C23 C24 C25 127.4(5) . . . . ?
C29 C24 C25 F1 176.7(4) . . . . ?
C23 C24 C25 F1 -3.2(7) . . . . ?
C29 C24 C25 C26 -4.3(7) . . . . ?
C23 C24 C25 C26 175.8(4) . . . . ?
F1 C25 C26 F2 1.5(6) . . . . ?
C24 C25 C26 F2 -177.6(4) . . . . ?
F1 C25 C26 C27 -175.7(4) . . . . ?
C24 C25 C26 C27 5.3(7) . . . . ?
F2 C26 C27 C28 179.5(4) . . . . ?
C25 C26 C27 C28 -3.4(7) . . . . ?
F2 C26 C27 N2 5.5(6) . . . . ?
C25 C26 C27 N2 -177.4(4) . . . . ?
C30 N2 C27 C28 26.5(7) . . . . ?
C30 N2 C27 C26 -160.5(4) . . . . ?
C26 C27 C28 F3 179.9(4) . . . . ?
N2 C27 C28 F3 -7.0(7) . . . . ?
C26 C27 C28 C29 1.1(7) . . . . ?
N2 C27 C28 C29 174.1(4) . . . . ?
C25 C24 C29 F4 -179.2(4) . . . . ?
C23 C24 C29 F4 0.7(7) . . . . ?
C25 C24 C29 C28 1.9(7) . . . . ?
C23 C24 C29 C28 -178.2(4) . . . . ?
F3 C28 C29 F4 1.8(6) . . . . ?
C27 C28 C29 F4 -179.3(4) . . . . ?
F3 C28 C29 C24 -179.2(4) . . . . ?
C27 C28 C29 C24 -0.3(7) . . . . ?
C27 N2 C30 C31 -174.6(4) . . . . ?
N2 C30 C31 C36 174.1(4) . . . . ?
N2 C30 C31 C32 -2.5(7) . . . . ?
C36 C31 C32 O2 -179.5(4) . . . . ?
C30 C31 C32 O2 -2.9(7) . . . . ?
C36 C31 C32 C33 -2.0(7) . . . . ?
C30 C31 C32 C33 174.6(4) . . . . ?
O2 C32 C33 C34 179.5(5) . . . . ?
C31 C32 C33 C34 1.8(7) . . . . ?
O2 C32 C33 C37 1.1(7) . . . . ?
C31 C32 C33 C37 -176.6(5) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C37 C33 C34 C35 177.2(5) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C33 C34 C35 C38 179.2(5) . . . . ?
C32 C31 C36 C35 1.4(7) . . . . ?
C30 C31 C36 C35 -175.2(4) . . . . ?
C34 C35 C36 C31 -0.7(7) . . . . ?
C38 C35 C36 C31 -179.2(4) . . . . ?
C36 C35 C38 C43 -39.2(7) . . . . ?
C34 C35 C38 C43 142.3(5) . . . . ?
C36 C35 C38 C39 144.6(5) . . . . ?
C34 C35 C38 C39 -33.9(6) . . . . ?
C43 C38 C39 C40 -1.3(7) . . . . ?
C35 C38 C39 C40 175.3(4) . . . . ?
C38 C39 C40 C41 2.3(8) . . . . ?
C39 C40 C41 C42 -0.4(8) . . . . ?
C40 C41 C42 C43 -2.4(8) . . . . ?
C40 C41 C42 C44 174.5(5) . . . . ?
C39 C38 C43 O4 177.0(4) . . . . ?
C35 C38 C43 O4 0.7(6) . . . . ?
C39 C38 C43 C42 -1.8(7) . . . . ?
C35 C38 C43 C42 -178.1(4) . . . . ?
C48 O4 C43 C38 -153.1(4) . . . . ?
C48 O4 C43 C42 25.7(6) . . . . ?
C41 C42 C43 C38 3.6(7) . . . . ?
C44 C42 C43 C38 -173.5(5) . . . . ?
C41 C42 C43 O4 -175.2(4) . . . . ?
C44 C42 C43 O4 7.8(7) . . . . ?
C41 C42 C44 C47 148.8(5) . . . . ?
C43 C42 C44 C47 -34.4(6) . . . . ?
C41 C42 C44 C45 23.6(8) . . . . ?
C43 C42 C44 C45 -159.6(5) . . . . ?
C41 C42 C44 C46 -96.6(7) . . . . ?
C43 C42 C44 C46 80.2(6) . . . . ?
C42 C44 C47 C52 -154.1(5) . . . . ?
C45 C44 C47 C52 -28.1(8) . . . . ?
C46 C44 C47 C52 90.1(6) . . . . ?
C42 C44 C47 C48 30.7(7) . . . . ?
C45 C44 C47 C48 156.6(5) . . . . ?
C46 C44 C47 C48 -85.1(6) . . . . ?
C43 O4 C48 C47 -29.8(6) . . . . ?
C43 O4 C48 C49 152.0(4) . . . . ?
C52 C47 C48 O4 -176.0(4) . . . . ?
C44 C47 C48 O4 -0.5(7) . . . . ?
C52 C47 C48 C49 2.0(7) . . . . ?
C44 C47 C48 C49 177.5(5) . . . . ?
O4 C48 C49 C50 173.7(4) . . . . ?
C47 C48 C49 C50 -4.4(7) . . . . ?
O4 C48 C49 C53 -9.8(6) . . . . ?
C47 C48 C49 C53 172.1(4) . . . . ?
C48 C49 C50 C51 2.9(7) . . . . ?
C53 C49 C50 C51 -173.6(4) . . . . ?
C49 C50 C51 C52 1.0(8) . . . . ?
C50 C51 C52 C47 -3.6(8) . . . . ?
C48 C47 C52 C51 2.1(8) . . . . ?
C44 C47 C52 C51 -173.2(5) . . . . ?
C50 C49 C53 C54 126.8(5) . . . . ?
C48 C49 C53 C54 -49.6(6) . . . . ?
C50 C49 C53 C58 -51.1(6) . . . . ?
C48 C49 C53 C58 132.6(5) . . . . ?
C58 C53 C54 C55 -2.7(7) . . . . ?
C49 C53 C54 C55 179.2(4) . . . . ?
C58 C53 C54 F5 176.1(4) . . . . ?
C49 C53 C54 F5 -2.0(6) . . . . ?
F5 C54 C55 F6 0.9(6) . . . . ?
C53 C54 C55 F6 179.8(4) . . . . ?
F5 C54 C55 C56 -178.3(4) . . . . ?
C53 C54 C55 C56 0.5(7) . . . . ?
C1 N1 C56 C57 5.3(7) . . . . ?
C1 N1 C56 C55 -176.4(4) . . . . ?
F6 C55 C56 C57 -176.8(4) . . . . ?
C54 C55 C56 C57 2.5(6) . . . . ?
F6 C55 C56 N1 4.7(6) . . . . ?
C54 C55 C56 N1 -176.0(4) . . . . ?
N1 C56 C57 C58 175.1(4) . . . . ?
C55 C56 C57 C58 -3.2(7) . . . . ?
N1 C56 C57 F7 -4.1(7) . . . . ?
C55 C56 C57 F7 177.6(4) . . . . ?
F7 C57 C58 F8 1.1(7) . . . . ?
C56 C57 C58 F8 -178.2(4) . . . . ?
F7 C57 C58 C53 -179.8(4) . . . . ?
C56 C57 C58 C53 1.0(7) . . . . ?
C54 C53 C58 F8 -178.9(4) . . . . ?
C49 C53 C58 F8 -0.8(7) . . . . ?
C54 C53 C58 C57 2.0(7) . . . . ?
C49 C53 C58 C57 -180.0(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306382
