#------------------------------------------------------------------------------
#$Date: 2020-04-10 01:57:41 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250556 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134648.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_4134648
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C73 H45 Cd2 F16 N11 O19'
_chemical_formula_weight         1909.00
_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-2018/3
_cell_angle_alpha                99.44(3)
_cell_angle_beta                 99.77(3)
_cell_angle_gamma                105.65(3)
_cell_formula_units_Z            1
_cell_length_a                   10.641(2)
_cell_length_b                   11.699(2)
_cell_length_c                   15.585(3)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.359
_cell_volume                     1795.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21345
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.359
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       Prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0575
_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)+(0.0400P)²+7.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5889
_reflns_number_total             6311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_027.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134648
_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.
;
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
Cd1 Cd 0.35651(4) 0.82538(3) 0.29902(2) 0.02336(12) Uani 1 1 d . . . . .
F1 F 0.0499(3) 1.1091(3) 0.3629(2) 0.0373(8) Uani 1 1 d . . . . .
F2 F 0.1581(3) 0.8725(3) 0.5650(2) 0.0419(8) Uani 1 1 d . . . . .
F3 F 0.6957(3) 0.7034(3) 0.4975(2) 0.0363(8) Uani 1 1 d . . . . .
F4 F 0.7611(3) 0.5352(3) 0.5738(2) 0.0356(7) Uani 1 1 d . . . . .
F5 F -0.1037(4) 0.4964(4) 0.1472(2) 0.0545(10) Uani 1 1 d . . . . .
F6 F 0.2680(3) 0.5795(4) 0.0147(2) 0.0518(9) Uani 1 1 d . . . . .
F7 F 0.6424(3) 1.1044(3) 0.1699(2) 0.0444(9) Uani 1 1 d . . . . .
F8 F 0.2777(3) 0.8054(3) -0.0345(2) 0.0411(8) Uani 1 1 d . . . . .
O1 O 0.2048(3) 0.9195(3) 0.3471(2) 0.0300(8) Uani 1 1 d . . . . .
O1W O 0.5203(4) 1.0015(3) 0.3813(2) 0.0311(8) Uani 1 1 d . . . . .
O2 O 0.3408(4) 1.0442(3) 0.4719(2) 0.0326(9) Uani 1 1 d . . . . .
O3 O 0.4825(4) 0.7135(3) 0.3552(2) 0.0324(9) Uani 1 1 d . . . . .
O4 O 0.3368(4) 0.7279(4) 0.4400(3) 0.0419(10) Uani 1 1 d . . . . .
O5 O 0.1694(4) 0.6814(3) 0.2224(3) 0.0363(9) Uani 1 1 d . . . . .
O6 O 0.2659(5) 0.5336(4) 0.1964(3) 0.0544(13) Uani 1 1 d . . . . .
O7 O 0.4780(4) 0.8434(4) 0.1855(2) 0.0383(10) Uani 1 1 d . . . . .
O8 O 0.3147(4) 0.9275(4) 0.1732(2) 0.0357(9) Uani 1 1 d . . . . .
O9 O 0.5162(10) 0.3387(9) 0.1091(6) 0.058(2) Uani 0.5 1 d . . P . .
N1 N 0.9021(4) 0.8605(4) 0.2128(3) 0.0275(10) Uani 1 1 d . . . . .
N2 N 0.8370(4) 0.7177(4) 0.2817(3) 0.0266(9) Uani 1 1 d . . . . .
N3 N 0.7053(4) 0.5364(4) 0.3023(3) 0.0272(10) Uani 1 1 d . . . . .
N4 N 0.5573(4) 0.3558(4) 0.3115(3) 0.0273(10) Uani 1 1 d . . . . .
N5 N 0.3420(4) 0.2852(4) 0.2629(3) 0.0309(10) Uani 1 1 d . . . . .
N6 N 0.5027(11) 0.4661(11) 0.0130(7) 0.045(3) Uani 0.5 1 d . . P . .
C1 C 0.9331(5) 0.7693(5) 0.2415(3) 0.0261(11) Uani 1 1 d . . . . .
H1A H 1.007938 0.745041 0.235018 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7829(5) 0.8678(5) 0.2343(4) 0.0345(13) Uani 1 1 d . . . . .
H2A H 0.739849 0.924547 0.221852 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7405(5) 0.7774(5) 0.2769(4) 0.0320(12) Uani 1 1 d . . . . .
H3A H 0.662754 0.759043 0.298341 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8287(5) 0.6101(5) 0.3159(3) 0.0287(11) Uani 1 1 d . . . . .
C5 C 0.9428(6) 0.5873(6) 0.3555(4) 0.0400(14) Uani 1 1 d . . . . .
H5A H 1.027659 0.641668 0.362743 0.048 Uiso 1 1 calc R U . . .
C6 C 0.9241(6) 0.4797(6) 0.3836(4) 0.0505(18) Uani 1 1 d . . . . .
H6A H 0.997976 0.459783 0.410399 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7987(6) 0.4019(6) 0.3726(4) 0.0470(16) Uani 1 1 d . . . . .
H7A H 0.785241 0.330126 0.393042 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6917(5) 0.4334(5) 0.3301(4) 0.0302(12) Uani 1 1 d . . . . .
C9 C 0.4477(5) 0.3820(5) 0.2737(3) 0.0272(11) Uani 1 1 d . . . . .
H9A H 0.446462 0.455123 0.257982 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5161(6) 0.2369(5) 0.3233(4) 0.0341(13) Uani 1 1 d . . . . .
H10A H 0.571062 0.195165 0.347654 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3829(6) 0.1937(5) 0.2933(4) 0.0353(13) Uani 1 1 d . . . . .
H11A H 0.328320 0.116667 0.292927 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2035(5) 0.2747(5) 0.2223(3) 0.0316(12) Uani 1 1 d . . . . .
H12A H 0.192393 0.355073 0.232915 0.038 Uiso 1 1 calc R U . . .
H12B H 0.144166 0.224837 0.251938 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1615(5) 0.2204(4) 0.1232(3) 0.0280(11) Uani 1 1 d . . . . .
C14 C 0.0421(6) 0.2280(5) 0.0758(4) 0.0353(13) Uani 1 1 d . . . . .
H14A H -0.009008 0.266378 0.105782 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0021(5) 0.1796(5) -0.0149(4) 0.0341(13) Uani 1 1 d . . . . .
H15A H -0.081655 0.186635 -0.045483 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0720(5) 0.1204(5) -0.0607(4) 0.0300(12) Uani 1 1 d . . . . .
C17 C 0.1882(6) 0.1097(6) -0.0136(4) 0.0463(16) Uani 1 1 d . . . . .
H17A H 0.237550 0.068738 -0.043310 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2334(6) 0.1586(6) 0.0774(4) 0.0426(15) Uani 1 1 d . . . . .
H18A H 0.312139 0.150054 0.107994 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9779(5) 0.9342(5) 0.1594(3) 0.0307(12) Uani 1 1 d . . . . .
H19A H 1.071896 0.940572 0.176865 0.037 Uiso 1 1 calc R U . . .
H19B H 0.970021 1.015657 0.171701 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2304(5) 0.9846(5) 0.4244(3) 0.0244(11) Uani 1 1 d . . . . .
C21 C 0.0262(5) 1.0542(5) 0.4314(3) 0.0262(11) Uani 1 1 d . . . . .
C22 C 0.1092(5) 0.9904(5) 0.4620(3) 0.0250(11) Uani 1 1 d . . . . .
C23 C 0.0802(5) 0.9366(5) 0.5322(3) 0.0270(11) Uani 1 1 d . . . . .
C24 C 0.4240(5) 0.6866(5) 0.4157(3) 0.0290(12) Uani 1 1 d . . . . .
C25 C 0.4640(5) 0.5914(5) 0.4606(3) 0.0245(11) Uani 1 1 d . . . . .
C26 C 0.5951(5) 0.6025(4) 0.4975(3) 0.0263(11) Uani 1 1 d . . . . .
C27 C 0.6306(5) 0.5144(5) 0.5365(3) 0.0264(11) Uani 1 1 d . . . . .
C28 C 0.1831(6) 0.5864(5) 0.1767(4) 0.0354(13) Uani 1 1 d . . . . .
C29 C -0.0492(6) 0.5011(5) 0.0751(4) 0.0366(13) Uani 1 1 d . . . . .
C30 C 0.0875(6) 0.5403(5) 0.0852(4) 0.0338(13) Uani 1 1 d . . . . .
C31 C 0.1357(6) 0.5386(5) 0.0083(4) 0.0381(14) Uani 1 1 d . . . . .
C32 C 0.4121(5) 0.9026(5) 0.1494(3) 0.0294(12) Uani 1 1 d . . . . .
C33 C 0.5691(5) 1.0512(5) 0.0853(3) 0.0294(12) Uani 1 1 d . . . . .
C34 C 0.4579(5) 0.9519(5) 0.0716(3) 0.0282(12) Uani 1 1 d . . . . .
C35 C 0.3887(5) 0.9020(5) -0.0155(3) 0.0277(11) Uani 1 1 d . . . . .
C36 C 0.4876(14) 0.3549(14) 0.0330(11) 0.058(4) Uani 0.5 1 d . . P . .
C37 C 0.5476(11) 0.5545(11) 0.0825(5) 0.101(4) 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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O3 101.96(14) . . ?
O5 Cd1 O1W 167.39(13) . . ?
O3 Cd1 O1W 89.33(13) . . ?
O5 Cd1 O1 82.60(13) . . ?
O3 Cd1 O1 136.07(13) . . ?
O1W Cd1 O1 85.36(13) . . ?
O5 Cd1 O7 99.82(15) . . ?
O3 Cd1 O7 89.06(13) . . ?
O1W Cd1 O7 85.82(14) . . ?
O1 Cd1 O7 133.74(13) . . ?
O5 Cd1 O8 83.84(14) . . ?
O3 Cd1 O8 143.02(13) . . ?
O1W Cd1 O8 90.54(13) . . ?
O1 Cd1 O8 80.71(12) . . ?
O7 Cd1 O8 54.06(12) . . ?
O5 Cd1 O4 89.15(14) . . ?
O3 Cd1 O4 52.97(12) . . ?
O1W Cd1 O4 93.28(13) . . ?
O1 Cd1 O4 83.81(12) . . ?
O7 Cd1 O4 142.03(12) . . ?
O8 Cd1 O4 163.69(12) . . ?
O5 Cd1 C32 92.78(16) . . ?
O3 Cd1 C32 116.02(15) . . ?
O1W Cd1 C32 87.20(15) . . ?
O1 Cd1 C32 107.23(14) . . ?
O7 Cd1 C32 26.97(14) . . ?
O8 Cd1 C32 27.11(14) . . ?
O4 Cd1 C32 168.95(14) . . ?
O5 Cd1 C24 94.39(15) . . ?
O3 Cd1 C24 26.64(14) . . ?
O1W Cd1 C24 93.27(14) . . ?
O1 Cd1 C24 110.18(15) . . ?
O7 Cd1 C24 115.61(15) . . ?
O8 Cd1 C24 168.71(15) . . ?
O4 Cd1 C24 26.44(14) . . ?
C32 Cd1 C24 142.50(16) . . ?
C20 O1 Cd1 121.5(3) . . ?
C24 O3 Cd1 98.5(3) . . ?
C24 O4 Cd1 81.7(3) . . ?
C28 O5 Cd1 116.7(3) . . ?
C32 O7 Cd1 93.2(3) . . ?
C32 O8 Cd1 87.1(3) . . ?
C1 N1 C2 109.2(4) . . ?
C1 N1 C19 124.2(4) . . ?
C2 N1 C19 126.4(4) . . ?
C1 N2 C3 109.5(4) . . ?
C1 N2 C4 125.0(4) . . ?
C3 N2 C4 125.2(4) . . ?
C4 N3 C8 116.6(4) . . ?
C9 N4 C10 107.8(4) . . ?
C9 N4 C8 125.6(4) . . ?
C10 N4 C8 126.4(4) . . ?
C9 N5 C11 109.5(5) . . ?
C9 N5 C12 125.6(4) . . ?
C11 N5 C12 124.9(5) . . ?
N6 N6 C37 78.9(15) 2_665 . ?
N6 N6 C36 166.7(19) 2_665 . ?
C37 N6 C36 113.2(11) . . ?
N6 N6 C37 60.7(12) 2_665 2_665 ?
C37 N6 C37 139.5(9) . 2_665 ?
C36 N6 C37 107.1(12) . 2_665 ?
N1 C1 N2 107.8(4) . . ?
N1 C1 H1A 126.1 . . ?
N2 C1 H1A 126.1 . . ?
C3 C2 N1 107.6(5) . . ?
C3 C2 H2A 126.2 . . ?
N1 C2 H2A 126.2 . . ?
C2 C3 N2 105.8(5) . . ?
C2 C3 H3A 127.1 . . ?
N2 C3 H3A 127.1 . . ?
N3 C4 C5 125.2(5) . . ?
N3 C4 N2 113.9(4) . . ?
C5 C4 N2 120.9(5) . . ?
C6 C5 C4 116.3(6) . . ?
C6 C5 H5A 121.9 . . ?
C4 C5 H5A 121.9 . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 117.7(5) . . ?
C6 C7 H7A 121.1 . . ?
C8 C7 H7A 121.1 . . ?
N3 C8 C7 123.4(5) . . ?
N3 C8 N4 114.4(4) . . ?
C7 C8 N4 122.2(5) . . ?
N5 C9 N4 108.0(4) . . ?
N5 C9 H9A 126.0 . . ?
N4 C9 H9A 126.0 . . ?
C11 C10 N4 107.6(5) . . ?
C11 C10 H10A 126.2 . . ?
N4 C10 H10A 126.2 . . ?
C10 C11 N5 107.0(5) . . ?
C10 C11 H11A 126.5 . . ?
N5 C11 H11A 126.5 . . ?
N5 C12 C13 114.4(5) . . ?
N5 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N5 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 118.1(5) . . ?
C14 C13 C12 118.5(5) . . ?
C18 C13 C12 123.3(5) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C19 121.3(5) . 2_665 ?
C15 C16 C19 120.1(5) . 2_665 ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C13 120.3(5) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
N1 C19 C16 111.9(4) . 2_665 ?
N1 C19 H19A 109.2 . . ?
C16 C19 H19A 109.2 2_665 . ?
N1 C19 H19B 109.2 . . ?
C16 C19 H19B 109.2 2_665 . ?
H19A C19 H19B 107.9 . . ?
O2 C20 O1 127.8(5) . . ?
O2 C20 C22 116.9(4) . . ?
O1 C20 C22 115.3(4) . . ?
F1 C21 C23 119.0(4) . 2_576 ?
F1 C21 C22 119.1(4) . . ?
C23 C21 C22 121.9(4) 2_576 . ?
C21 C22 C23 116.5(5) . . ?
C21 C22 C20 121.9(4) . . ?
C23 C22 C20 121.6(4) . . ?
F2 C23 C21 119.2(4) . 2_576 ?
F2 C23 C22 119.2(4) . . ?
C21 C23 C22 121.6(4) 2_576 . ?
O4 C24 O3 126.3(5) . . ?
O4 C24 C25 118.6(5) . . ?
O3 C24 C25 115.1(5) . . ?
O4 C24 Cd1 71.9(3) . . ?
O3 C24 Cd1 54.8(3) . . ?
C25 C24 Cd1 166.7(4) . . ?
C26 C25 C27 116.0(4) . 2_666 ?
C26 C25 C24 122.8(5) . . ?
C27 C25 C24 121.1(4) 2_666 . ?
F3 C26 C25 120.4(4) . . ?
F3 C26 C27 117.2(4) . . ?
C25 C26 C27 122.4(5) . . ?
F4 C27 C25 120.2(4) . 2_666 ?
F4 C27 C26 118.2(4) . . ?
C25 C27 C26 121.6(5) 2_666 . ?
O6 C28 O5 128.0(5) . . ?
O6 C28 C30 118.5(5) . . ?
O5 C28 C30 113.4(5) . . ?
F5 C29 C30 120.5(5) . . ?
F5 C29 C31 117.6(5) . 2_565 ?
C30 C29 C31 121.9(5) . 2_565 ?
C29 C30 C31 117.1(5) . . ?
C29 C30 C28 122.2(5) . . ?
C31 C30 C28 120.7(5) . . ?
F6 C31 C30 119.4(5) . . ?
F6 C31 C29 119.5(5) . 2_565 ?
C30 C31 C29 121.0(5) . 2_565 ?
O7 C32 O8 125.5(5) . . ?
O7 C32 C34 116.7(5) . . ?
O8 C32 C34 117.7(4) . . ?
O7 C32 Cd1 59.8(3) . . ?
O8 C32 Cd1 65.8(3) . . ?
C34 C32 Cd1 174.1(4) . . ?
F7 C33 C34 119.4(4) . . ?
F7 C33 C35 118.5(5) . 2_675 ?
C34 C33 C35 122.0(5) . 2_675 ?
C33 C34 C35 116.6(5) . . ?
C33 C34 C32 121.3(5) . . ?
C35 C34 C32 122.1(5) . . ?
F8 C35 C34 120.2(4) . . ?
F8 C35 C33 118.4(5) . 2_675 ?
C34 C35 C33 121.4(5) . 2_675 ?
O9 C36 N6 124.3(14) . . ?
N6 C37 N6 40.5(9) . 2_665 ?
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
Cd1 O5 2.225(4) . ?
Cd1 O3 2.281(3) . ?
Cd1 O1W 2.316(4) . ?
Cd1 O1 2.341(3) . ?
Cd1 O7 2.366(4) . ?
Cd1 O8 2.497(4) . ?
Cd1 O4 2.650(4) . ?
Cd1 C32 2.734(5) . ?
Cd1 C24 2.759(5) . ?
F1 C21 1.359(5) . ?
F2 C23 1.352(5) . ?
F3 C26 1.363(6) . ?
F4 C27 1.350(6) . ?
F5 C29 1.352(7) . ?
F6 C31 1.340(6) . ?
F7 C33 1.361(6) . ?
F8 C35 1.346(6) . ?
O1 C20 1.257(6) . ?
O2 C20 1.228(6) . ?
O3 C24 1.251(6) . ?
O4 C24 1.242(6) . ?
O5 C28 1.275(7) . ?
O6 C28 1.231(7) . ?
O7 C32 1.242(6) . ?
O8 C32 1.248(6) . ?
O9 C36 1.232(17) . ?
N1 C1 1.320(6) . ?
N1 C2 1.386(7) . ?
N1 C19 1.475(6) . ?
N2 C1 1.346(6) . ?
N2 C3 1.388(6) . ?
N2 C4 1.433(6) . ?
N3 C4 1.321(7) . ?
N3 C8 1.327(6) . ?
N4 C9 1.349(6) . ?
N4 C10 1.394(6) . ?
N4 C8 1.424(7) . ?
N5 C9 1.328(6) . ?
N5 C11 1.381(7) . ?
N5 C12 1.465(6) . ?
N6 N6 0.96(2) 2_665 ?
N6 C37 1.288(15) . ?
N6 C36 1.361(17) . ?
N6 C37 1.450(13) 2_665 ?
C1 H1A 0.9300 . ?
C2 C3 1.355(8) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(7) . ?
C5 C6 1.376(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.362(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.339(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.510(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(7) . ?
C13 C18 1.390(8) . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(7) . ?
C16 C19 1.508(7) 2_665 ?
C17 C18 1.387(8) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.517(7) . ?
C21 C23 1.371(7) 2_576 ?
C21 C22 1.377(7) . ?
C22 C23 1.387(7) . ?
C24 C25 1.524(7) . ?
C25 C26 1.378(7) . ?
C25 C27 1.381(7) 2_666 ?
C26 C27 1.383(7) . ?
C28 C30 1.522(7) . ?
C29 C30 1.374(8) . ?
C29 C31 1.385(8) 2_565 ?
C30 C31 1.381(8) . ?
C32 C34 1.523(7) . ?
C33 C34 1.374(7) . ?
C33 C35 1.383(7) 2_675 ?
C34 C35 1.376(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
C2 N1 C1 N2 -0.4(6) . . . . ?
C19 N1 C1 N2 -175.4(4) . . . . ?
C3 N2 C1 N1 1.1(6) . . . . ?
C4 N2 C1 N1 175.1(5) . . . . ?
C1 N1 C2 C3 -0.4(6) . . . . ?
C19 N1 C2 C3 174.4(5) . . . . ?
N1 C2 C3 N2 1.0(6) . . . . ?
C1 N2 C3 C2 -1.3(6) . . . . ?
C4 N2 C3 C2 -175.3(5) . . . . ?
C8 N3 C4 C5 0.7(8) . . . . ?
C8 N3 C4 N2 178.0(4) . . . . ?
C1 N2 C4 N3 -141.0(5) . . . . ?
C3 N2 C4 N3 32.1(7) . . . . ?
C1 N2 C4 C5 36.4(8) . . . . ?
C3 N2 C4 C5 -150.5(6) . . . . ?
N3 C4 C5 C6 -1.0(9) . . . . ?
N2 C4 C5 C6 -178.1(5) . . . . ?
C4 C5 C6 C7 -0.4(10) . . . . ?
C5 C6 C7 C8 1.8(11) . . . . ?
C4 N3 C8 C7 0.9(8) . . . . ?
C4 N3 C8 N4 -178.3(4) . . . . ?
C6 C7 C8 N3 -2.2(10) . . . . ?
C6 C7 C8 N4 176.9(6) . . . . ?
C9 N4 C8 N3 -3.7(8) . . . . ?
C10 N4 C8 N3 171.7(5) . . . . ?
C9 N4 C8 C7 177.1(6) . . . . ?
C10 N4 C8 C7 -7.4(9) . . . . ?
C11 N5 C9 N4 -0.5(6) . . . . ?
C12 N5 C9 N4 -178.7(5) . . . . ?
C10 N4 C9 N5 0.6(6) . . . . ?
C8 N4 C9 N5 176.7(5) . . . . ?
C9 N4 C10 C11 -0.4(6) . . . . ?
C8 N4 C10 C11 -176.5(5) . . . . ?
N4 C10 C11 N5 0.1(6) . . . . ?
C9 N5 C11 C10 0.3(6) . . . . ?
C12 N5 C11 C10 178.4(5) . . . . ?
C9 N5 C12 C13 92.3(6) . . . . ?
C11 N5 C12 C13 -85.6(6) . . . . ?
N5 C12 C13 C14 -167.9(5) . . . . ?
N5 C12 C13 C18 14.9(7) . . . . ?
C18 C13 C14 C15 -2.4(8) . . . . ?
C12 C13 C14 C15 -179.7(5) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C14 C15 C16 C19 178.9(5) . . . 2_665 ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C19 C16 C17 C18 -179.2(6) 2_665 . . . ?
C16 C17 C18 C13 -0.2(10) . . . . ?
C14 C13 C18 C17 2.0(9) . . . . ?
C12 C13 C18 C17 179.2(6) . . . . ?
C1 N1 C19 C16 88.3(6) . . . 2_665 ?
C2 N1 C19 C16 -85.8(6) . . . 2_665 ?
Cd1 O1 C20 O2 28.4(7) . . . . ?
Cd1 O1 C20 C22 -152.4(3) . . . . ?
F1 C21 C22 C23 179.8(5) . . . . ?
C23 C21 C22 C23 -0.5(9) 2_576 . . . ?
F1 C21 C22 C20 3.0(8) . . . . ?
C23 C21 C22 C20 -177.3(5) 2_576 . . . ?
O2 C20 C22 C21 106.7(6) . . . . ?
O1 C20 C22 C21 -72.7(7) . . . . ?
O2 C20 C22 C23 -70.0(7) . . . . ?
O1 C20 C22 C23 110.6(6) . . . . ?
C21 C22 C23 F2 179.9(5) . . . . ?
C20 C22 C23 F2 -3.3(8) . . . . ?
C21 C22 C23 C21 0.5(9) . . . 2_576 ?
C20 C22 C23 C21 177.3(5) . . . 2_576 ?
Cd1 O4 C24 O3 7.4(5) . . . . ?
Cd1 O4 C24 C25 -171.0(5) . . . . ?
Cd1 O3 C24 O4 -8.6(6) . . . . ?
Cd1 O3 C24 C25 169.8(4) . . . . ?
O4 C24 C25 C26 -127.7(6) . . . . ?
O3 C24 C25 C26 53.7(7) . . . . ?
Cd1 C24 C25 C26 92.5(16) . . . . ?
O4 C24 C25 C27 54.7(7) . . . 2_666 ?
O3 C24 C25 C27 -123.8(5) . . . 2_666 ?
Cd1 C24 C25 C27 -85.1(16) . . . 2_666 ?
C27 C25 C26 F3 179.7(4) 2_666 . . . ?
C24 C25 C26 F3 2.1(8) . . . . ?
C27 C25 C26 C27 -0.9(8) 2_666 . . . ?
C24 C25 C26 C27 -178.6(5) . . . . ?
F3 C26 C27 F4 1.8(7) . . . . ?
C25 C26 C27 F4 -177.6(5) . . . . ?
F3 C26 C27 C25 -179.6(5) . . . 2_666 ?
C25 C26 C27 C25 1.0(9) . . . 2_666 ?
Cd1 O5 C28 O6 37.7(8) . . . . ?
Cd1 O5 C28 C30 -138.9(4) . . . . ?
F5 C29 C30 C31 177.9(5) . . . . ?
C31 C29 C30 C31 0.0(9) 2_565 . . . ?
F5 C29 C30 C28 -3.3(8) . . . . ?
C31 C29 C30 C28 178.8(5) 2_565 . . . ?
O6 C28 C30 C29 120.7(7) . . . . ?
O5 C28 C30 C29 -62.3(7) . . . . ?
O6 C28 C30 C31 -60.5(8) . . . . ?
O5 C28 C30 C31 116.5(6) . . . . ?
C29 C30 C31 F6 177.9(5) . . . . ?
C28 C30 C31 F6 -0.9(8) . . . . ?
C29 C30 C31 C29 0.0(9) . . . 2_565 ?
C28 C30 C31 C29 -178.8(5) . . . 2_565 ?
Cd1 O7 C32 O8 -3.3(6) . . . . ?
Cd1 O7 C32 C34 174.6(4) . . . . ?
Cd1 O8 C32 O7 3.1(6) . . . . ?
Cd1 O8 C32 C34 -174.7(4) . . . . ?
F7 C33 C34 C35 -179.7(5) . . . . ?
C35 C33 C34 C35 -1.1(9) 2_675 . . . ?
F7 C33 C34 C32 2.1(8) . . . . ?
C35 C33 C34 C32 -179.3(5) 2_675 . . . ?
O7 C32 C34 C33 -75.6(7) . . . . ?
O8 C32 C34 C33 102.5(6) . . . . ?
O7 C32 C34 C35 106.3(6) . . . . ?
O8 C32 C34 C35 -75.7(7) . . . . ?
C33 C34 C35 F8 -179.2(5) . . . . ?
C32 C34 C35 F8 -1.0(8) . . . . ?
C33 C34 C35 C33 1.1(9) . . . 2_675 ?
C32 C34 C35 C33 179.3(5) . . . 2_675 ?
N6 N6 C36 O9 -156(8) 2_665 . . . ?
C37 N6 C36 O9 -1(2) . . . . ?
C37 N6 C36 O9 -177.5(13) 2_665 . . . ?
C36 N6 C37 N6 -174(2) . . . 2_665 ?
C37 N6 C37 N6 0.000(3) 2_665 . . 2_665 ?
