#------------------------------------------------------------------------------
#$Date: 2023-08-31 00:56:20 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132064.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_7132064
loop_
_publ_author_name
'Zhang, Yu'
'Xia, Ziwei'
'Sheng, Liangjun'
'Tang, Hao'
'Luo, Xufeng'
'Li, Xing'
'Xiao, Xunwen'
_publ_section_title
;
 3D Tetrathiafulvalene-Based Metal−Organic Framework with
 Intramolecular Charge Transfer for Efficient Near-infrared Photothermal
 Conversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03165A
_journal_year                    2023
_chemical_formula_sum            'C60 H40 Cd N2 O11 S4'
_chemical_formula_weight         1205.58
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.146(2)
_cell_angle_beta                 105.413(2)
_cell_angle_gamma                103.462(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8699(7)
_cell_length_b                   15.9640(9)
_cell_length_c                   16.2858(9)
_cell_measurement_reflns_used    9523
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.49
_cell_volume                     2855.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.709
_diffrn_reflns_theta_min         2.493
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13216
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0875P)²+3.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11276
_reflns_number_total             13216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03165a2.cif
_cod_data_source_block           1
_cod_database_code               7132064
_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
Cd1 Cd -0.22329(2) 0.54527(2) 0.00619(2) 0.02962(6) Uani 1 1 d . U . . .
S1 S 0.56755(8) 0.88888(6) 0.56855(5) 0.0626(3) Uani 1 1 d . U . . .
S2 S 0.80125(7) 1.04270(5) 0.57511(4) 0.0533(2) Uani 1 1 d . U . . .
S3 S 0.47214(8) 0.88135(6) 0.38238(5) 0.0648(3) Uani 1 1 d . U . . .
S4 S 0.70927(7) 1.03863(6) 0.38891(5) 0.0621(3) Uani 1 1 d . U . . .
N1 N -0.23827(18) 0.39968(12) 0.00744(13) 0.0322(4) Uani 1 1 d . U . . .
N2 N -0.2398(2) -0.31254(13) 0.00054(15) 0.0405(5) Uani 1 1 d . U . . .
O1 O -0.01940(17) 0.59353(13) 0.07950(12) 0.0438(4) Uani 1 1 d . U . . .
O1W O -0.38754(16) 0.52891(13) 0.05995(12) 0.0452(4) Uani 1 1 d . U . . .
H1WA H -0.4243 0.4746 0.0707 0.068 Uiso 1 1 d R U . . .
H1WB H -0.4169 0.5766 0.0708 0.068 Uiso 1 1 d R U . . .
O2 O -0.12747(17) 0.57452(14) 0.16971(12) 0.0478(5) Uani 1 1 d . U . . .
O3 O 0.1982(2) 0.5142(2) 0.71691(18) 0.0884(10) Uani 1 1 d D U . . .
H3 H 0.184(4) 0.484(3) 0.756(2) 0.106 Uiso 1 1 d D U . . .
O4 O 0.3631(3) 0.58394(18) 0.82136(16) 0.0772(8) Uani 1 1 d . U . . .
O5 O 1.3895(4) 1.2828(3) 0.8383(2) 0.156(2) Uani 1 1 d . U . . .
O6 O 1.3964(2) 1.37737(19) 0.75053(18) 0.0808(8) Uani 1 1 d D U . . .
H6 H 1.463(3) 1.400(3) 0.789(2) 0.097 Uiso 1 1 d D U . . .
O7 O 1.2287(4) 1.2666(2) 0.2310(3) 0.1076(12) Uani 1 1 d . U . . .
O8 O 1.0865(2) 1.3393(3) 0.2014(2) 0.1042(13) Uani 1 1 d D U . . .
H8 H 1.135(4) 1.376(3) 0.183(4) 0.125 Uiso 1 1 d D U . . .
O9 O -0.40124(19) 0.48127(14) -0.14129(14) 0.0531(5) Uani 1 1 d . U . . .
O10 O -0.21791(19) 0.55167(14) -0.13480(13) 0.0518(5) Uani 1 1 d . U . . .
C1 C -0.0273(2) 0.59978(14) 0.15427(15) 0.0329(5) Uani 1 1 d . U . . .
C2 C 0.0845(2) 0.64363(16) 0.22728(16) 0.0347(5) Uani 1 1 d . U . . .
C3 C 0.1982(3) 0.65610(19) 0.21701(19) 0.0464(6) Uani 1 1 d . U . . .
H3A H 0.2065 0.6336 0.1649 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3008(3) 0.7017(2) 0.2834(2) 0.0513(7) Uani 1 1 d . U . . .
H4A H 0.3771 0.7081 0.2758 0.062 Uiso 1 1 calc R U . . .
C5 C 0.2904(2) 0.73796(17) 0.36083(17) 0.0425(6) Uani 1 1 d . U . . .
C6 C 0.1757(3) 0.7271(2) 0.37024(19) 0.0595(9) Uani 1 1 d . U . . .
H6A H 0.1669 0.7519 0.4213 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0734(3) 0.6797(2) 0.3043(2) 0.0564(8) Uani 1 1 d . U . . .
H7A H -0.0030 0.6721 0.3120 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3989(3) 0.79645(19) 0.42741(18) 0.0478(7) Uani 1 1 d . U . . .
C9 C 0.4424(3) 0.79885(19) 0.51299(18) 0.0499(7) Uani 1 1 d . U . . .
C10 C 0.4031(3) 0.7395(2) 0.57132(19) 0.0513(7) Uani 1 1 d . U . . .
C11 C 0.3094(5) 0.6664(4) 0.5451(3) 0.145(3) Uani 1 1 d . U . . .
H11A H 0.2677 0.6505 0.4866 0.174 Uiso 1 1 calc R U . . .
C12 C 0.2733(5) 0.6142(4) 0.6021(3) 0.140(2) Uani 1 1 d . U . . .
H12A H 0.2056 0.5665 0.5814 0.168 Uiso 1 1 calc R U . . .
C13 C 0.3338(3) 0.6310(2) 0.6861(2) 0.0525(7) Uani 1 1 d . U . . .
C14 C 0.4318(4) 0.6984(3) 0.7116(2) 0.0966(18) Uani 1 1 d . U . . .
H14A H 0.4795 0.7095 0.7689 0.116 Uiso 1 1 calc R U . . .
C15 C 0.4650(4) 0.7526(3) 0.6554(2) 0.0905(16) Uani 1 1 d . U . . .
H15A H 0.5331 0.8000 0.6767 0.109 Uiso 1 1 calc R U . . .
C16 C 0.3004(3) 0.5747(2) 0.7492(2) 0.0517(7) Uani 1 1 d . U . . .
C17 C 0.5896(3) 0.9296(2) 0.47640(18) 0.0522(8) Uani 1 1 d . U . . .
C18 C 0.6867(3) 0.9941(2) 0.47948(17) 0.0505(7) Uani 1 1 d . U . . .
C19 C 0.8617(3) 1.0960(2) 0.43930(18) 0.0492(7) Uani 1 1 d . U . . .
C20 C 0.9278(3) 1.1392(2) 0.38294(18) 0.0541(8) Uani 1 1 d . U . . .
C21 C 0.8769(3) 1.1886(3) 0.3262(3) 0.0831(14) Uani 1 1 d . U . . .
H21A H 0.7983 1.1923 0.3209 0.100 Uiso 1 1 calc R U . . .
C22 C 0.9421(3) 1.2328(3) 0.2771(3) 0.0899(16) Uani 1 1 d . U . . .
H22A H 0.9070 1.2661 0.2391 0.108 Uiso 1 1 calc R U . . .
C23 C 1.0571(3) 1.2279(3) 0.2836(2) 0.0678(10) Uani 1 1 d . U . . .
C24 C 1.1086(4) 1.1767(2) 0.3385(2) 0.0647(9) Uani 1 1 d . U . . .
H24A H 1.1864 1.1721 0.3421 0.078 Uiso 1 1 calc R U . . .
C25 C 1.0444(3) 1.1325(2) 0.3879(2) 0.0602(8) Uani 1 1 d . U . . .
H25A H 1.0791 1.0980 0.4247 0.072 Uiso 1 1 calc R U . . .
C26 C 1.1331(4) 1.2780(3) 0.2349(2) 0.0737(11) Uani 1 1 d . U . . .
C27 C 0.9045(2) 1.09741(19) 0.52473(17) 0.0462(7) Uani 1 1 d . U . . .
C28 C 1.0230(2) 1.14852(19) 0.58495(18) 0.0452(6) Uani 1 1 d . U . . .
C29 C 1.0780(3) 1.1171(2) 0.6565(2) 0.0669(10) Uani 1 1 d . U . . .
H29A H 1.0429 1.0614 0.6652 0.080 Uiso 1 1 calc R U . . .
C30 C 1.1845(3) 1.1671(3) 0.7157(3) 0.0768(12) Uani 1 1 d . U . . .
H30A H 1.2201 1.1446 0.7638 0.092 Uiso 1 1 calc R U . . .
C31 C 1.2383(3) 1.2492(2) 0.7045(2) 0.0535(7) Uani 1 1 d . U . . .
C32 C 1.1843(3) 1.2818(2) 0.6331(2) 0.0553(8) Uani 1 1 d . U . . .
H32A H 1.2200 1.3376 0.6249 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0775(3) 1.2324(2) 0.5737(2) 0.0532(7) Uani 1 1 d . U . . .
H33A H 1.0417 1.2551 0.5259 0.064 Uiso 1 1 calc R U . . .
C34 C 1.3495(3) 1.3033(3) 0.7713(2) 0.0664(10) Uani 1 1 d . U . . .
C35 C -0.3443(2) 0.34107(15) -0.02884(19) 0.0411(6) Uani 1 1 d . U . . .
H35A H -0.4121 0.3608 -0.0515 0.049 Uiso 1 1 calc R U . . .
C36 C -0.3584(2) 0.25200(16) -0.0345(2) 0.0458(7) Uani 1 1 d . U . . .
H36A H -0.4341 0.2132 -0.0610 0.055 Uiso 1 1 calc R U . . .
C37 C -0.2596(2) 0.22136(15) -0.00047(16) 0.0358(5) Uani 1 1 d . U . . .
C38 C -0.1499(2) 0.28268(16) 0.03839(18) 0.0413(6) Uani 1 1 d . U . . .
H38A H -0.0810 0.2648 0.0628 0.050 Uiso 1 1 calc R U . . .
C39 C -0.1427(2) 0.37044(15) 0.04102(17) 0.0373(5) Uani 1 1 d . U . . .
H39A H -0.0681 0.4107 0.0673 0.045 Uiso 1 1 calc R U . . .
C40 C -0.2677(2) 0.12614(15) -0.00639(17) 0.0369(5) Uani 1 1 d . U . . .
C41 C -0.2263(2) 0.08677(15) -0.06885(17) 0.0387(5) Uani 1 1 d . U . . .
C42 C -0.1866(3) 0.13271(18) -0.13138(19) 0.0493(7) Uani 1 1 d . U . . .
H42A H -0.1866 0.1911 -0.1303 0.059 Uiso 1 1 calc R U . . .
C43 C -0.1490(4) 0.0936(2) -0.1923(2) 0.0648(9) Uani 1 1 d . U . . .
H43A H -0.1233 0.1251 -0.2324 0.078 Uiso 1 1 calc R U . . .
C44 C -0.1486(4) 0.0050(2) -0.1951(2) 0.0717(11) Uani 1 1 d . U . . .
H44A H -0.1234 -0.0217 -0.2376 0.086 Uiso 1 1 calc R U . . .
C45 C -0.1843(4) -0.0414(2) -0.1369(2) 0.0597(8) Uani 1 1 d . U . . .
H45A H -0.1816 -0.0993 -0.1391 0.072 Uiso 1 1 calc R U . . .
C46 C -0.2260(3) -0.00341(16) -0.07191(18) 0.0426(6) Uani 1 1 d . U . . .
C47 C -0.2678(2) -0.05072(14) -0.01207(17) 0.0397(6) Uani 1 1 d . U . . .
C48 C -0.3151(2) -0.01237(15) 0.04697(17) 0.0381(5) Uani 1 1 d . U . . .
C49 C -0.3649(3) -0.06023(17) 0.10523(18) 0.0456(6) Uani 1 1 d . U . . .
H49A H -0.3633 -0.1182 0.1056 0.055 Uiso 1 1 calc R U . . .
C50 C -0.4146(3) -0.0226(2) 0.16023(19) 0.0543(7) Uani 1 1 d . U . . .
H50A H -0.4487 -0.0555 0.1962 0.065 Uiso 1 1 calc R U . . .
C51 C -0.4144(3) 0.0656(2) 0.1628(2) 0.0550(7) Uani 1 1 d . U . . .
H51A H -0.4489 0.0906 0.2003 0.066 Uiso 1 1 calc R U . . .
C52 C -0.3646(3) 0.11471(18) 0.11121(19) 0.0469(6) Uani 1 1 d . U . . .
H52A H -0.3625 0.1736 0.1156 0.056 Uiso 1 1 calc R U . . .
C53 C -0.3154(2) 0.07788(15) 0.05031(16) 0.0377(5) Uani 1 1 d . U . . .
C54 C -0.2588(3) -0.14234(15) -0.01014(18) 0.0410(6) Uani 1 1 d . U . . .
C55 C -0.3558(3) -0.21330(18) -0.0488(2) 0.0519(7) Uani 1 1 d . U . . .
H55A H -0.4301 -0.2055 -0.0790 0.062 Uiso 1 1 calc R U . . .
C56 C -0.3423(3) -0.29643(17) -0.0424(2) 0.0518(7) Uani 1 1 d . U . . .
H56A H -0.4087 -0.3437 -0.0698 0.062 Uiso 1 1 calc R U . . .
C57 C -0.1458(3) -0.24409(18) 0.0363(3) 0.0615(9) Uani 1 1 d . U . . .
H57A H -0.0723 -0.2537 0.0655 0.074 Uiso 1 1 calc R U . . .
C58 C -0.1516(3) -0.15880(18) 0.0323(3) 0.0661(10) Uani 1 1 d . U . . .
H58A H -0.0830 -0.1128 0.0582 0.079 Uiso 1 1 calc R U . . .
C59 C -0.3675(4) 0.5170(3) -0.2728(2) 0.0944(16) Uani 1 1 d . U . . .
H59A H -0.2998 0.5461 -0.2907 0.142 Uiso 1 1 calc R U . . .
H59B H -0.3993 0.4581 -0.3031 0.142 Uiso 1 1 calc R U . . .
H59C H -0.4294 0.5474 -0.2856 0.142 Uiso 1 1 calc R U . . .
C60 C -0.3269(3) 0.51604(18) -0.17753(17) 0.0437(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N1 Cd1 O1 96.14(7) . . ?
N1 Cd1 O1W 88.48(7) . . ?
O1 Cd1 O1W 129.03(7) . . ?
N1 Cd1 O10 99.12(8) . . ?
O1 Cd1 O10 100.47(7) . . ?
O1W Cd1 O10 128.93(7) . . ?
N1 Cd1 N2 171.33(7) . 1_565 ?
O1 Cd1 N2 92.08(8) . 1_565 ?
O1W Cd1 N2 84.20(8) . 1_565 ?
O10 Cd1 N2 82.03(8) . 1_565 ?
N1 Cd1 O2 89.26(7) . . ?
O1 Cd1 O2 53.29(6) . . ?
O1W Cd1 O2 76.14(6) . . ?
O10 Cd1 O2 153.38(6) . . ?
N2 Cd1 O2 93.46(8) 1_565 . ?
C17 S1 C9 95.97(13) . . ?
C18 S2 C27 95.48(13) . . ?
C17 S3 C8 95.97(13) . . ?
C18 S4 C19 95.40(13) . . ?
C35 N1 C39 117.7(2) . . ?
C35 N1 Cd1 120.03(16) . . ?
C39 N1 Cd1 122.21(15) . . ?
C57 N2 C56 116.8(2) . . ?
C57 N2 Cd1 121.58(18) . 1_545 ?
C56 N2 Cd1 121.57(17) . 1_545 ?
C1 O1 Cd1 98.35(15) . . ?
Cd1 O1W H1WA 120.0 . . ?
Cd1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
C1 O2 Cd1 86.15(14) . . ?
C16 O3 H3 110(3) . . ?
C34 O6 H6 106(3) . . ?
C26 O8 H8 114(4) . . ?
C60 O10 Cd1 101.97(17) . . ?
O1 C1 O2 121.9(2) . . ?
O1 C1 C2 118.6(2) . . ?
O2 C1 C2 119.4(2) . . ?
C3 C2 C7 118.9(2) . . ?
C3 C2 C1 121.4(2) . . ?
C7 C2 C1 119.5(2) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 C8 120.3(3) . . ?
C6 C5 C8 120.8(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7A 119.8 . . ?
C2 C7 H7A 119.8 . . ?
C9 C8 C5 132.0(2) . . ?
C9 C8 S3 117.14(19) . . ?
C5 C8 S3 110.63(19) . . ?
C8 C9 C10 131.4(2) . . ?
C8 C9 S1 115.8(2) . . ?
C10 C9 S1 112.8(2) . . ?
C15 C10 C11 114.5(3) . . ?
C15 C10 C9 121.0(3) . . ?
C11 C10 C9 124.4(3) . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 116.6(3) . . ?
C12 C13 C16 123.1(3) . . ?
C14 C13 C16 120.2(3) . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C10 C15 C14 122.7(3) . . ?
C10 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
O4 C16 O3 123.8(3) . . ?
O4 C16 C13 122.4(3) . . ?
O3 C16 C13 113.8(3) . . ?
C18 C17 S3 123.9(2) . . ?
C18 C17 S1 122.3(2) . . ?
S3 C17 S1 113.80(15) . . ?
C17 C18 S2 122.8(2) . . ?
C17 C18 S4 123.4(2) . . ?
S2 C18 S4 113.74(14) . . ?
C27 C19 C20 127.2(3) . . ?
C27 C19 S4 116.8(2) . . ?
C20 C19 S4 115.9(2) . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 C19 120.7(3) . . ?
C25 C20 C19 120.4(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 C26 122.5(4) . . ?
C24 C23 C26 117.7(4) . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25A 119.8 . . ?
C20 C25 H25A 119.8 . . ?
O7 C26 O8 124.4(4) . . ?
O7 C26 C23 123.6(5) . . ?
O8 C26 C23 111.8(4) . . ?
C19 C27 C28 128.4(2) . . ?
C19 C27 S2 116.6(2) . . ?
C28 C27 S2 114.5(2) . . ?
C33 C28 C29 118.3(3) . . ?
C33 C28 C27 120.7(3) . . ?
C29 C28 C27 120.9(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 C34 119.8(3) . . ?
C32 C31 C34 121.1(3) . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C28 C33 C32 120.4(3) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
O5 C34 O6 122.7(3) . . ?
O5 C34 C31 123.4(4) . . ?
O6 C34 C31 113.8(3) . . ?
N1 C35 C36 123.0(2) . . ?
N1 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C36 C37 C38 117.2(2) . . ?
C36 C37 C40 122.3(2) . . ?
C38 C37 C40 120.5(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
N1 C39 C38 122.5(2) . . ?
N1 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C53 C40 C41 121.2(2) . . ?
C53 C40 C37 120.0(2) . . ?
C41 C40 C37 118.8(2) . . ?
C40 C41 C42 122.1(2) . . ?
C40 C41 C46 119.6(2) . . ?
C42 C41 C46 118.3(2) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42A 119.2 . . ?
C41 C42 H42A 119.2 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C46 121.3(3) . . ?
C44 C45 H45A 119.3 . . ?
C46 C45 H45A 119.3 . . ?
C47 C46 C45 122.8(2) . . ?
C47 C46 C41 119.2(2) . . ?
C45 C46 C41 118.0(3) . . ?
C48 C47 C46 120.8(2) . . ?
C48 C47 C54 119.5(2) . . ?
C46 C47 C54 119.6(2) . . ?
C47 C48 C49 122.2(2) . . ?
C47 C48 C53 120.0(2) . . ?
C49 C48 C53 117.8(3) . . ?
C50 C49 C48 121.4(3) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51A 119.6 . . ?
C50 C51 H51A 119.6 . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 H52A 119.4 . . ?
C53 C52 H52A 119.4 . . ?
C40 C53 C52 122.6(2) . . ?
C40 C53 C48 118.9(2) . . ?
C52 C53 C48 118.5(2) . . ?
C58 C54 C55 117.1(2) . . ?
C58 C54 C47 120.5(2) . . ?
C55 C54 C47 122.4(2) . . ?
C54 C55 C56 119.4(3) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
N2 C56 C55 123.6(3) . . ?
N2 C56 H56A 118.2 . . ?
C55 C56 H56A 118.2 . . ?
N2 C57 C58 123.1(3) . . ?
N2 C57 H57A 118.5 . . ?
C58 C57 H57A 118.5 . . ?
C54 C58 C57 119.9(3) . . ?
C54 C58 H58A 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 O10 120.6(2) . . ?
O9 C60 C59 119.8(3) . . ?
O10 C60 C59 119.6(3) . . ?
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 N1 2.2917(18) . ?
Cd1 O1 2.3038(18) . ?
Cd1 O1W 2.3124(19) . ?
Cd1 O10 2.3245(19) . ?
Cd1 N2 2.331(2) 1_565 ?
Cd1 O2 2.5541(19) . ?
S1 C17 1.746(3) . ?
S1 C9 1.774(3) . ?
S2 C18 1.745(3) . ?
S2 C27 1.762(3) . ?
S3 C17 1.742(3) . ?
S3 C8 1.760(3) . ?
S4 C18 1.750(3) . ?
S4 C19 1.758(3) . ?
N1 C35 1.329(3) . ?
N1 C39 1.329(3) . ?
N2 C57 1.324(4) . ?
N2 C56 1.327(4) . ?
N2 Cd1 2.331(2) 1_545 ?
O1 C1 1.243(3) . ?
O1W H1WA 0.9300 . ?
O1W H1WB 0.9299 . ?
O2 C1 1.262(3) . ?
O3 C16 1.305(4) . ?
O3 H3 0.861(19) . ?
O4 C16 1.187(4) . ?
O5 C34 1.177(5) . ?
O6 C34 1.299(5) . ?
O6 H6 0.85(2) . ?
O7 C26 1.207(5) . ?
O8 C26 1.323(6) . ?
O8 H8 0.85(2) . ?
O9 C60 1.242(3) . ?
O10 C60 1.261(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.374(4) . ?
C2 C7 1.384(4) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(4) . ?
C5 C8 1.491(3) . ?
C6 C7 1.391(4) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.345(4) . ?
C9 C10 1.487(4) . ?
C10 C15 1.342(5) . ?
C10 C11 1.354(5) . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.334(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.328(5) . ?
C13 C16 1.495(4) . ?
C14 C15 1.385(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.341(4) . ?
C19 C27 1.344(4) . ?
C19 C20 1.475(4) . ?
C20 C21 1.377(5) . ?
C20 C25 1.395(5) . ?
C21 C22 1.383(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.362(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.383(6) . ?
C23 C26 1.498(5) . ?
C24 C25 1.380(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C27 C28 1.481(3) . ?
C28 C33 1.396(4) . ?
C28 C29 1.374(4) . ?
C29 C30 1.382(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.370(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.379(5) . ?
C31 C34 1.487(4) . ?
C32 C33 1.383(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.382(4) . ?
C37 C40 1.493(3) . ?
C38 C39 1.380(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C53 1.403(4) . ?
C40 C41 1.403(4) . ?
C41 C42 1.423(4) . ?
C41 C46 1.437(3) . ?
C42 C43 1.352(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.412(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.349(5) . ?
C44 H44A 0.9300 . ?
C45 C46 1.427(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.407(4) . ?
C47 C48 1.399(4) . ?
C47 C54 1.494(3) . ?
C48 C49 1.432(4) . ?
C48 C53 1.438(3) . ?
C49 C50 1.364(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.404(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.355(4) . ?
C51 H51A 0.9300 . ?
C52 C53 1.427(4) . ?
C52 H52A 0.9300 . ?
C54 C58 1.374(4) . ?
C54 C55 1.373(4) . ?
C55 C56 1.383(4) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 C58 1.386(4) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.500(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.93 2.10 2.763(3) 126.9 2_566
O1W H1WB O5 0.93 2.48 3.308(6) 148.6 2_676
O3 H3 O2 0.861(19) 1.77(2) 2.619(3) 170(5) 2_566
O6 H6 O9 0.85(2) 1.83(2) 2.645(3) 160(5) 1_766
O8 H8 O10 0.85(2) 1.72(2) 2.571(3) 172(6) 2_675
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
Cd1 O1 C1 O2 5.9(3) . . . . ?
Cd1 O1 C1 C2 -170.26(18) . . . . ?
Cd1 O2 C1 O1 -5.3(2) . . . . ?
Cd1 O2 C1 C2 170.9(2) . . . . ?
O1 C1 C2 C3 -17.2(4) . . . . ?
O2 C1 C2 C3 166.5(3) . . . . ?
O1 C1 C2 C7 156.7(3) . . . . ?
O2 C1 C2 C7 -19.6(4) . . . . ?
C7 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C4 C5 C8 -172.1(3) . . . . ?
C4 C5 C6 C7 1.2(5) . . . . ?
C8 C5 C6 C7 173.5(3) . . . . ?
C5 C6 C7 C2 -1.1(6) . . . . ?
C3 C2 C7 C6 -0.5(5) . . . . ?
C1 C2 C7 C6 -174.5(3) . . . . ?
C4 C5 C8 C9 -132.8(4) . . . . ?
C6 C5 C8 C9 55.1(5) . . . . ?
C4 C5 C8 S3 52.8(4) . . . . ?
C6 C5 C8 S3 -119.3(3) . . . . ?
C17 S3 C8 C9 6.2(3) . . . . ?
C17 S3 C8 C5 -178.5(3) . . . . ?
C5 C8 C9 C10 5.4(7) . . . . ?
S3 C8 C9 C10 179.5(3) . . . . ?
C5 C8 C9 S1 -173.4(3) . . . . ?
S3 C8 C9 S1 0.7(4) . . . . ?
C17 S1 C9 C8 -7.1(3) . . . . ?
C17 S1 C9 C10 173.8(3) . . . . ?
C8 C9 C10 C15 176.5(5) . . . . ?
S1 C9 C10 C15 -4.6(5) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
S1 C9 C10 C11 179.7(5) . . . . ?
C15 C10 C11 C12 6.1(10) . . . . ?
C9 C10 C11 C12 -177.9(6) . . . . ?
C10 C11 C12 C13 -3.7(13) . . . . ?
C11 C12 C13 C14 -1.9(10) . . . . ?
C11 C12 C13 C16 -177.8(6) . . . . ?
C12 C13 C14 C15 4.6(9) . . . . ?
C16 C13 C14 C15 -179.3(5) . . . . ?
C11 C10 C15 C14 -3.4(8) . . . . ?
C9 C10 C15 C14 -179.5(5) . . . . ?
C13 C14 C15 C10 -2.0(10) . . . . ?
C12 C13 C16 O4 170.5(6) . . . . ?
C14 C13 C16 O4 -5.3(6) . . . . ?
C12 C13 C16 O3 -8.2(7) . . . . ?
C14 C13 C16 O3 176.0(5) . . . . ?
C8 S3 C17 C18 171.3(4) . . . . ?
C8 S3 C17 S1 -10.8(2) . . . . ?
C9 S1 C17 C18 -170.9(3) . . . . ?
C9 S1 C17 S3 11.1(2) . . . . ?
S3 C17 C18 S2 178.6(2) . . . . ?
S1 C17 C18 S2 0.9(5) . . . . ?
S3 C17 C18 S4 -0.3(5) . . . . ?
S1 C17 C18 S4 -178.0(2) . . . . ?
C27 S2 C18 C17 167.2(3) . . . . ?
C27 S2 C18 S4 -13.8(2) . . . . ?
C19 S4 C18 C17 -167.5(3) . . . . ?
C19 S4 C18 S2 13.4(2) . . . . ?
C18 S4 C19 C27 -7.6(3) . . . . ?
C18 S4 C19 C20 173.7(3) . . . . ?
C27 C19 C20 C21 -131.6(4) . . . . ?
S4 C19 C20 C21 46.9(4) . . . . ?
C27 C19 C20 C25 46.7(5) . . . . ?
S4 C19 C20 C25 -134.8(3) . . . . ?
C25 C20 C21 C22 -1.9(6) . . . . ?
C19 C20 C21 C22 176.4(4) . . . . ?
C20 C21 C22 C23 0.2(8) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C21 C22 C23 C26 -177.0(4) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C26 C23 C24 C25 177.0(3) . . . . ?
C23 C24 C25 C20 -0.1(5) . . . . ?
C21 C20 C25 C24 1.8(5) . . . . ?
C19 C20 C25 C24 -176.5(3) . . . . ?
C22 C23 C26 O7 -170.3(5) . . . . ?
C24 C23 C26 O7 11.2(6) . . . . ?
C22 C23 C26 O8 13.6(6) . . . . ?
C24 C23 C26 O8 -165.0(4) . . . . ?
C20 C19 C27 C28 6.4(6) . . . . ?
S4 C19 C27 C28 -172.1(3) . . . . ?
C20 C19 C27 S2 177.6(3) . . . . ?
S4 C19 C27 S2 -0.9(4) . . . . ?
C18 S2 C27 C19 8.9(3) . . . . ?
C18 S2 C27 C28 -178.6(3) . . . . ?
C19 C27 C28 C33 35.0(5) . . . . ?
S2 C27 C28 C33 -136.3(3) . . . . ?
C19 C27 C28 C29 -149.4(4) . . . . ?
S2 C27 C28 C29 39.2(4) . . . . ?
C33 C28 C29 C30 -0.1(6) . . . . ?
C27 C28 C29 C30 -175.8(4) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C29 C30 C31 C34 176.9(4) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C34 C31 C32 C33 -176.7(4) . . . . ?
C29 C28 C33 C32 0.3(5) . . . . ?
C27 C28 C33 C32 176.0(3) . . . . ?
C31 C32 C33 C28 -0.2(6) . . . . ?
C30 C31 C34 O5 -7.0(8) . . . . ?
C32 C31 C34 O5 169.6(5) . . . . ?
C30 C31 C34 O6 175.6(4) . . . . ?
C32 C31 C34 O6 -7.8(6) . . . . ?
C39 N1 C35 C36 -1.3(4) . . . . ?
Cd1 N1 C35 C36 176.4(2) . . . . ?
N1 C35 C36 C37 0.8(5) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C35 C36 C37 C40 -178.3(3) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C40 C37 C38 C39 177.9(3) . . . . ?
C35 N1 C39 C38 0.8(4) . . . . ?
Cd1 N1 C39 C38 -176.9(2) . . . . ?
C37 C38 C39 N1 0.2(4) . . . . ?
C36 C37 C40 C53 -79.0(4) . . . . ?
C38 C37 C40 C53 102.5(3) . . . . ?
C36 C37 C40 C41 101.5(3) . . . . ?
C38 C37 C40 C41 -77.1(3) . . . . ?
C53 C40 C41 C42 174.9(3) . . . . ?
C37 C40 C41 C42 -5.6(4) . . . . ?
C53 C40 C41 C46 -3.5(4) . . . . ?
C37 C40 C41 C46 176.0(2) . . . . ?
C40 C41 C42 C43 -178.7(3) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C43 C44 C45 C46 1.4(7) . . . . ?
C44 C45 C46 C47 177.8(4) . . . . ?
C44 C45 C46 C41 -1.5(5) . . . . ?
C40 C41 C46 C47 0.1(4) . . . . ?
C42 C41 C46 C47 -178.4(3) . . . . ?
C40 C41 C46 C45 179.4(3) . . . . ?
C42 C41 C46 C45 0.9(4) . . . . ?
C45 C46 C47 C48 -175.9(3) . . . . ?
C41 C46 C47 C48 3.4(4) . . . . ?
C45 C46 C47 C54 5.6(4) . . . . ?
C41 C46 C47 C54 -175.2(2) . . . . ?
C46 C47 C48 C49 176.2(3) . . . . ?
C54 C47 C48 C49 -5.2(4) . . . . ?
C46 C47 C48 C53 -3.5(4) . . . . ?
C54 C47 C48 C53 175.1(2) . . . . ?
C47 C48 C49 C50 -177.6(3) . . . . ?
C53 C48 C49 C50 2.1(4) . . . . ?
C48 C49 C50 C51 -2.1(5) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C50 C51 C52 C53 2.6(5) . . . . ?
C41 C40 C53 C52 -176.3(3) . . . . ?
C37 C40 C53 C52 4.2(4) . . . . ?
C41 C40 C53 C48 3.4(4) . . . . ?
C37 C40 C53 C48 -176.1(2) . . . . ?
C51 C52 C53 C40 177.3(3) . . . . ?
C51 C52 C53 C48 -2.5(4) . . . . ?
C47 C48 C53 C40 0.1(4) . . . . ?
C49 C48 C53 C40 -179.6(2) . . . . ?
C47 C48 C53 C52 179.8(2) . . . . ?
C49 C48 C53 C52 0.1(4) . . . . ?
C48 C47 C54 C58 -97.3(4) . . . . ?
C46 C47 C54 C58 81.2(4) . . . . ?
C48 C47 C54 C55 81.7(4) . . . . ?
C46 C47 C54 C55 -99.8(4) . . . . ?
C58 C54 C55 C56 0.9(5) . . . . ?
C47 C54 C55 C56 -178.1(3) . . . . ?
C57 N2 C56 C55 -2.3(5) . . . . ?
Cd1 N2 C56 C55 -178.9(3) 1_545 . . . ?
C54 C55 C56 N2 1.0(5) . . . . ?
C56 N2 C57 C58 1.6(6) . . . . ?
Cd1 N2 C57 C58 178.3(3) 1_545 . . . ?
C55 C54 C58 C57 -1.5(6) . . . . ?
C47 C54 C58 C57 177.6(3) . . . . ?
N2 C57 C58 C54 0.2(7) . . . . ?
Cd1 O10 C60 O9 -7.0(3) . . . . ?
Cd1 O10 C60 C59 172.0(3) . . . . ?
