#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105866.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_7105866
loop_
_publ_author_name
'Stephen Loeb'
'Darren Mercer'
'Nicholas Vukotic'
_publ_section_title
;
 Linking [2]rotaxane wheels to create a new type of metal organic rotaxane
 framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              896
_journal_paper_doi               10.1039/c0cc04139d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C134 H149 B6 Cd2 F24 N19 O20'
_chemical_formula_weight         3091.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.475(2)
_cell_angle_beta                 97.650(2)
_cell_angle_gamma                107.379(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3414(17)
_cell_length_b                   16.817(2)
_cell_length_c                   22.030(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3708.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.292
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13000
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+12.9712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2389
_reflns_number_gt                10259
_reflns_number_total             13000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04139D.TXT
_cod_data_source_block           dm54
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105866
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.82254(5) 0.19004(3) 0.36560(2) 0.04119(18) Uani 1 1 d . . .
O1W O -1.0130(5) 0.1811(3) 0.3979(2) 0.0514(12) Uani 1 1 d . . .
H1WA H -1.0164 0.2331 0.4119 0.077 Uiso 1 1 d R . .
H1WB H -1.0757 0.1476 0.3652 0.077 Uiso 1 1 d R . .
O1 O 0.7946(5) 1.0970(4) 0.2819(2) 0.0567(13) Uani 1 1 d . . .
O2 O 0.6051(4) 1.0036(3) 0.2151(2) 0.0418(11) Uani 1 1 d . . .
O3 O -0.9343(4) 0.0225(3) 0.3427(2) 0.0414(11) Uani 1 1 d . . .
O4 O -0.8099(4) 0.0898(3) 0.2615(2) 0.0393(10) Uani 1 1 d . . .
O5 O -1.0109(4) -0.3465(3) 0.1690(2) 0.0394(10) Uani 1 1 d . . .
O6 O -1.2240(4) -0.5237(3) 0.1108(2) 0.0398(10) Uani 1 1 d . . .
O7 O -1.2823(4) -0.6350(3) -0.0215(2) 0.0357(9) Uani 1 1 d . . .
O8 O -0.7969(4) -0.2825(3) 0.1383(2) 0.0356(9) Uani 1 1 d . . .
N1 N 0.9319(4) 0.5882(3) -0.0020(2) 0.0310(11) Uani 1 1 d . . .
N2 N -0.7584(5) 0.1466(4) 0.4485(3) 0.0397(13) Uani 1 1 d . . .
N3 N -0.9067(6) 0.2169(4) 0.2774(3) 0.0437(13) Uani 1 1 d . . .
N4 N -0.7632(7) 0.3424(5) 0.4355(3) 0.0621(18) Uani 1 1 d . . .
N5 N -0.6013(7) 0.2471(5) 0.3612(3) 0.0608(17) Uani 1 1 d . . .
C1 C 0.6641(7) 1.1284(5) 0.3853(3) 0.0436(16) Uani 1 1 d . . .
H1B H 0.7344 1.1787 0.3885 0.052 Uiso 1 1 calc R . .
C2 C 0.6060(7) 1.1307(5) 0.4377(3) 0.0483(17) Uani 1 1 d . . .
C3 C 0.6553(9) 1.2149(6) 0.4988(4) 0.067(2) Uani 1 1 d . . .
H3A H 0.6046 1.2064 0.5306 0.101 Uiso 1 1 calc R . .
H3B H 0.6484 1.2652 0.4868 0.101 Uiso 1 1 calc R . .
H3C H 0.7447 1.2273 0.5183 0.101 Uiso 1 1 calc R . .
C4 C 0.5077(7) 1.0558(5) 0.4320(3) 0.0474(17) Uani 1 1 d . . .
H4A H 0.4695 1.0565 0.4680 0.057 Uiso 1 1 calc R . .
C5 C 0.4615(6) 0.9793(5) 0.3765(3) 0.0434(16) Uani 1 1 d . . .
C6 C 0.3541(8) 0.8974(6) 0.3719(4) 0.058(2) Uani 1 1 d . . .
H6A H 0.3265 0.9085 0.4130 0.087 Uiso 1 1 calc R . .
H6B H 0.3835 0.8468 0.3643 0.087 Uiso 1 1 calc R . .
H6C H 0.2825 0.8835 0.3354 0.087 Uiso 1 1 calc R . .
C7 C 0.5189(6) 0.9780(5) 0.3238(3) 0.0406(15) Uani 1 1 d . . .
H7A H 0.4889 0.9261 0.2851 0.049 Uiso 1 1 calc R . .
C8 C 0.6188(6) 1.0520(5) 0.3284(3) 0.0418(15) Uani 1 1 d . . .
C9 C 0.6844(6) 1.0544(5) 0.2734(3) 0.0404(15) Uani 1 1 d . . .
C10 C 0.6569(7) 1.0083(5) 0.1582(3) 0.0419(15) Uani 1 1 d . . .
H10A H 0.7225 1.0682 0.1698 0.050 Uiso 1 1 calc R . .
H10B H 0.5878 0.9999 0.1216 0.050 Uiso 1 1 calc R . .
C11 C 0.7154(6) 0.9383(4) 0.1358(3) 0.0361(14) Uani 1 1 d . . .
C12 C 0.6797(6) 0.8596(5) 0.1492(3) 0.0410(15) Uani 1 1 d . . .
H12A H 0.6236 0.8520 0.1771 0.049 Uiso 1 1 calc R . .
C13 C 0.7250(6) 0.7927(4) 0.1222(3) 0.0399(15) Uani 1 1 d . . .
H13A H 0.6991 0.7393 0.1314 0.048 Uiso 1 1 calc R . .
C14 C 0.8085(5) 0.8030(4) 0.0816(3) 0.0335(13) Uani 1 1 d . . .
C15 C 0.8483(7) 0.8829(5) 0.0716(3) 0.0447(16) Uani 1 1 d . . .
H15A H 0.9091 0.8924 0.0462 0.054 Uiso 1 1 calc R . .
C16 C 0.8019(7) 0.9494(5) 0.0974(3) 0.0469(17) Uani 1 1 d . . .
H16A H 0.8293 1.0032 0.0888 0.056 Uiso 1 1 calc R . .
C17 C 0.8521(6) 0.7285(4) 0.0515(3) 0.0325(13) Uani 1 1 d . . .
C18 C 0.7759(6) 0.6408(4) 0.0375(3) 0.0405(15) Uani 1 1 d . . .
H18A H 0.6937 0.6281 0.0460 0.049 Uiso 1 1 calc R . .
C19 C 0.8171(6) 0.5717(4) 0.0114(3) 0.0384(14) Uani 1 1 d . . .
H19A H 0.7639 0.5120 0.0029 0.046 Uiso 1 1 calc R . .
C20 C 1.0088(6) 0.6728(4) 0.0106(3) 0.0330(13) Uani 1 1 d . . .
H20A H 1.0904 0.6838 0.0014 0.040 Uiso 1 1 calc R . .
C21 C 0.9704(5) 0.7434(4) 0.0366(3) 0.0313(13) Uani 1 1 d . . .
H21A H 1.0249 0.8026 0.0445 0.038 Uiso 1 1 calc R . .
C22 C 0.9757(6) 0.5129(4) -0.0277(3) 0.0348(13) Uani 1 1 d . . .
H22A H 1.0444 0.5304 -0.0497 0.042 Uiso 1 1 calc R . .
H22B H 0.9042 0.4611 -0.0604 0.042 Uiso 1 1 calc R . .
C23 C -0.8186(6) 0.0646(5) 0.4504(3) 0.0398(15) Uani 1 1 d . . .
C24 C -0.6714(7) 0.2081(5) 0.5003(3) 0.0485(17) Uani 1 1 d . . .
H24A H -0.6283 0.2646 0.4980 0.058 Uiso 1 1 calc R . .
C25 C -0.6391(8) 0.1940(6) 0.5594(3) 0.056(2) Uani 1 1 d . . .
H25A H -0.5773 0.2405 0.5962 0.067 Uiso 1 1 calc R . .
C26 C -0.6976(7) 0.1129(6) 0.5624(3) 0.0529(19) Uani 1 1 d . . .
H26A H -0.6754 0.1023 0.6016 0.064 Uiso 1 1 calc R . .
C27 C -0.7906(6) 0.0445(5) 0.5087(3) 0.0447(16) Uani 1 1 d . . .
C28 C -0.8544(8) -0.0406(6) 0.5083(4) 0.057(2) Uani 1 1 d . . .
H28A H -0.8352 -0.0546 0.5462 0.068 Uiso 1 1 calc R . .
C29 C -0.9430(8) -0.1035(6) 0.4546(4) 0.060(2) Uani 1 1 d . . .
H29A H -0.9857 -0.1608 0.4558 0.072 Uiso 1 1 calc R . .
C30 C -0.9738(7) -0.0857(5) 0.3962(4) 0.0505(18) Uani 1 1 d . . .
H30A H -1.0362 -0.1306 0.3587 0.061 Uiso 1 1 calc R . .
C31 C -0.9122(6) -0.0034(5) 0.3953(3) 0.0408(15) Uani 1 1 d . . .
C32 C -1.0133(6) -0.0445(5) 0.2802(3) 0.0424(16) Uani 1 1 d . . .
H32A H -1.0387 -0.0143 0.2512 0.051 Uiso 1 1 calc R . .
H32B H -1.0918 -0.0821 0.2874 0.051 Uiso 1 1 calc R . .
C33 C -0.9034(6) 0.1722(5) 0.2159(3) 0.0429(15) Uani 1 1 d . . .
C34 C -0.9584(8) 0.2800(5) 0.2864(4) 0.059(2) Uani 1 1 d . . .
H34A H -0.9623 0.3108 0.3295 0.071 Uiso 1 1 calc R . .
C35 C -1.0069(10) 0.3024(6) 0.2346(4) 0.072(3) Uani 1 1 d . . .
H35A H -1.0420 0.3482 0.2426 0.086 Uiso 1 1 calc R . .
C36 C -1.0031(10) 0.2582(6) 0.1730(4) 0.071(3) Uani 1 1 d . . .
H36A H -1.0367 0.2723 0.1374 0.085 Uiso 1 1 calc R . .
C37 C -0.9498(8) 0.1917(5) 0.1615(4) 0.0519(18) Uani 1 1 d . . .
C38 C -0.9404(8) 0.1434(6) 0.0984(4) 0.059(2) Uani 1 1 d . . .
H38A H -0.9707 0.1563 0.0615 0.071 Uiso 1 1 calc R . .
C39 C -0.8892(7) 0.0797(5) 0.0904(3) 0.0524(18) Uani 1 1 d . . .
H39A H -0.8841 0.0481 0.0477 0.063 Uiso 1 1 calc R . .
C40 C -0.8424(7) 0.0587(5) 0.1445(3) 0.0459(16) Uani 1 1 d . . .
H40A H -0.8064 0.0134 0.1381 0.055 Uiso 1 1 calc R . .
C41 C -0.8497(6) 0.1040(4) 0.2051(3) 0.0392(14) Uani 1 1 d . . .
C42 C -0.7436(6) 0.0283(4) 0.2591(3) 0.0389(14) Uani 1 1 d . . .
H42A H -0.6945 0.0424 0.3040 0.047 Uiso 1 1 calc R . .
H42B H -0.6818 0.0378 0.2318 0.047 Uiso 1 1 calc R . .
C43 C -0.8285(6) -0.0691(4) 0.2319(3) 0.0339(13) Uani 1 1 d . . .
C44 C -0.9454(6) -0.1041(4) 0.2460(3) 0.0360(14) Uani 1 1 d . . .
C45 C -1.0076(6) -0.1962(4) 0.2250(3) 0.0373(14) Uani 1 1 d . . .
H45A H -1.0872 -0.2191 0.2347 0.045 Uiso 1 1 calc R . .
C46 C -0.9561(6) -0.2551(4) 0.1905(3) 0.0351(14) Uani 1 1 d . . .
C47 C -0.8394(6) -0.2204(4) 0.1744(3) 0.0341(13) Uani 1 1 d . . .
C48 C -0.7779(6) -0.1300(4) 0.1955(3) 0.0346(13) Uani 1 1 d . . .
H48A H -0.6987 -0.1073 0.1853 0.042 Uiso 1 1 calc R . .
C49 C -1.1132(6) -0.3824(5) 0.1971(3) 0.0459(16) Uani 1 1 d . . .
H49A H -1.1883 -0.3684 0.1822 0.055 Uiso 1 1 calc R . .
H49B H -1.0858 -0.3550 0.2455 0.055 Uiso 1 1 calc R . .
C50 C -1.1477(7) -0.4806(5) 0.1763(3) 0.0445(16) Uani 1 1 d . . .
H50A H -1.0692 -0.4951 0.1792 0.053 Uiso 1 1 calc R . .
H50B H -1.1951 -0.5027 0.2061 0.053 Uiso 1 1 calc R . .
C51 C -1.2682(6) -0.6174(4) 0.0909(3) 0.0411(15) Uani 1 1 d . . .
H51A H -1.3151 -0.6364 0.1220 0.049 Uiso 1 1 calc R . .
H51B H -1.1948 -0.6378 0.0913 0.049 Uiso 1 1 calc R . .
C52 C -1.3548(6) -0.6595(4) 0.0228(3) 0.0410(15) Uani 1 1 d . . .
H52A H -1.3893 -0.7252 0.0099 0.049 Uiso 1 1 calc R . .
H52B H -1.4272 -0.6381 0.0216 0.049 Uiso 1 1 calc R . .
C53 C -1.3556(6) -0.6710(4) -0.0874(3) 0.0374(14) Uani 1 1 d . . .
H53A H -1.3358 -0.6243 -0.1070 0.045 Uiso 1 1 calc R . .
H53B H -1.4473 -0.6890 -0.0877 0.045 Uiso 1 1 calc R . .
C54 C -0.6701(6) -0.2496(4) 0.1283(3) 0.0363(14) Uani 1 1 d . . .
H54A H -0.6062 -0.2190 0.1710 0.044 Uiso 1 1 calc R . .
H54B H -0.6653 -0.2067 0.1054 0.044 Uiso 1 1 calc R . .
C55 C -0.7410(8) 0.4149(6) 0.4686(4) 0.061(2) Uani 1 1 d . . .
C56 C -0.7147(11) 0.5061(6) 0.5124(5) 0.087(3) Uani 1 1 d . . .
H56A H -0.6364 0.5462 0.5079 0.130 Uiso 1 1 calc R . .
H56B H -0.7042 0.5085 0.5579 0.130 Uiso 1 1 calc R . .
H56C H -0.7859 0.5248 0.5009 0.130 Uiso 1 1 calc R . .
C57 C -0.5047(10) 0.2705(6) 0.3490(5) 0.074(2) Uani 1 1 d . . .
C58 C -0.3780(10) 0.3005(8) 0.3330(7) 0.104(4) Uani 1 1 d . . .
H58A H -0.3903 0.2827 0.2853 0.155 Uiso 1 1 calc R . .
H58B H -0.3230 0.2728 0.3499 0.155 Uiso 1 1 calc R . .
H58C H -0.3380 0.3656 0.3534 0.155 Uiso 1 1 calc R . .
F1 F 0.5452(6) 0.7836(4) 0.2749(3) 0.0951(18) Uani 1 1 d . . .
F2 F 0.5767(6) 0.6797(4) 0.1956(2) 0.0908(18) Uani 1 1 d . . .
F3 F 0.7317(4) 0.7614(4) 0.2879(3) 0.0825(16) Uani 1 1 d . . .
F4 F 0.5515(5) 0.6604(3) 0.2911(2) 0.0702(13) Uani 1 1 d . . .
B1 B 0.6019(8) 0.7218(6) 0.2622(4) 0.050(2) Uani 1 1 d . . .
B2 B 0.2751(8) 0.8834(6) 0.0011(5) 0.049(2) Uani 1 1 d . . .
F5 F 0.1906(6) 0.9192(4) 0.0290(3) 0.106(2) Uani 1 1 d . . .
F6 F 0.3811(6) 0.8984(5) 0.0460(4) 0.116(3) Uani 1 1 d . . .
F7 F 0.3102(5) 0.9225(4) -0.0425(3) 0.0864(17) Uani 1 1 d . . .
F8 F 0.2112(5) 0.7935(3) -0.0294(3) 0.0730(14) Uani 1 1 d . . .
B3 B -1.0300(12) 0.4785(9) 0.6246(5) 0.074(3) Uani 1 1 d . . .
F9 F -0.9887(8) 0.4714(7) 0.6811(4) 0.137(3) Uani 1 1 d . . .
F10 F -1.1313(9) 0.5024(7) 0.6246(5) 0.169(4) Uani 1 1 d . . .
F11 F -1.0556(12) 0.4009(7) 0.5771(5) 0.197(5) Uani 1 1 d . . .
F12 F -0.9384(11) 0.5418(9) 0.6155(7) 0.211(5) Uani 1 1 d . . .
O2W O -1.0696(7) 0.3345(4) 0.4465(4) 0.093(2) Uani 1 1 d . . .
H2WA H -1.0087 0.3828 0.4533 0.140 Uiso 1 1 d R . .
H2WB H -1.1327 0.3291 0.4180 0.140 Uiso 1 1 d R . .
N1S N -1.1775(10) 0.5146(8) 0.8372(5) 0.099(3) Uani 1 1 d D . .
C1S C -1.2055(10) 0.4482(8) 0.7904(6) 0.084(3) Uani 1 1 d D . .
C2S C -1.2386(10) 0.3678(7) 0.7328(5) 0.086(3) Uani 1 1 d D . .
H1SA H -1.3074 0.3656 0.6995 0.130 Uiso 1 1 d R . .
H1SB H -1.2669 0.3150 0.7450 0.130 Uiso 1 1 d R . .
H1SC H -1.1637 0.3688 0.7149 0.130 Uiso 1 1 d R . .
N2S N 0.3400(14) 1.5158(9) 0.7024(8) 0.143(5) Uani 1 1 d D . .
C3S C 0.2773(14) 1.4419(11) 0.6668(7) 0.109(5) Uani 1 1 d D . .
C4S C 0.2009(13) 1.3543(9) 0.6226(6) 0.106(4) Uani 1 1 d D . .
H2SA H 0.2188 1.3461 0.5792 0.159 Uiso 1 1 d R . .
H2SB H 0.1107 1.3460 0.6191 0.159 Uiso 1 1 d R . .
H2SC H 0.2206 1.3104 0.6389 0.159 Uiso 1 1 d R . .
N3S N 0.4864(11) 1.5700(8) 0.4235(6) 0.128(4) Uani 1 1 d D . .
C5S C 0.4300(11) 1.5180(9) 0.3715(6) 0.098(4) Uani 1 1 d D . .
C6S C 0.3629(13) 1.4523(10) 0.3071(6) 0.123(5) Uani 1 1 d D . .
H3SA H 0.3487 1.3923 0.3080 0.185 Uiso 1 1 d R . .
H3SB H 0.4134 1.4620 0.2754 0.185 Uiso 1 1 d R . .
H3SC H 0.2807 1.4580 0.2941 0.185 Uiso 1 1 d R . .
N4S N -0.5647(16) 0.1309(11) 0.0660(7) 0.059(4) Uani 0.50 1 d PD . .
C7S C -0.5297(18) 0.1436(13) 0.1229(10) 0.140(17) Uani 0.50 1 d PD . .
C8S C -0.501(2) 0.1538(16) 0.1900(10) 0.094(8) Uani 0.50 1 d PD . .
H4SA H -0.5615 0.1760 0.2113 0.141 Uiso 0.50 1 d PR . .
H4SB H -0.4143 0.1967 0.2114 0.141 Uiso 0.50 1 d PR . .
H4SC H -0.5078 0.0962 0.1940 0.141 Uiso 0.50 1 d PR . .
N5S N 0.4755(14) 0.4731(11) 0.1463(7) 0.083(4) Uani 0.67 1 d PDU A -1
C9S C 0.4880(15) 0.4904(11) 0.0986(9) 0.111(7) Uani 0.67 1 d PDU A -1
C10S C 0.4968(12) 0.5113(10) 0.0417(7) 0.077(4) Uani 0.67 1 d PDU A -1
H5SA H 0.5229 0.4679 0.0112 0.116 Uiso 0.67 1 d PR A -1
H5SB H 0.5598 0.5714 0.0535 0.116 Uiso 0.67 1 d PR A -1
H5SC H 0.4134 0.5091 0.0208 0.116 Uiso 0.67 1 d PR A -1
N6S N 0.401(3) 0.379(2) 0.1225(16) 0.105(9) Uani 0.33 1 d PDU . -2
C11S C 0.376(4) 0.300(2) 0.106(3) 0.20(2) Uani 0.33 1 d PDU . -2
C12S C 0.410(4) 0.223(3) 0.108(4) 0.27(3) Uani 0.33 1 d PDU . -2
H6SA H 0.4306 0.1935 0.0673 0.408 Uiso 0.33 1 d PR . -2
H6SB H 0.3363 0.1815 0.1145 0.408 Uiso 0.33 1 d PR . -2
H6SC H 0.4831 0.2441 0.1450 0.408 Uiso 0.33 1 d PR . -2
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'
B B 0.0013 0.0007 '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
N2 Cd1 N3 172.9(2) . . ?
N2 Cd1 O1W 88.98(18) . . ?
N3 Cd1 O1W 87.77(19) . . ?
N2 Cd1 N4 93.8(2) . . ?
N3 Cd1 N4 91.9(2) . . ?
O1W Cd1 N4 81.4(2) . . ?
N2 Cd1 N5 88.5(2) . . ?
N3 Cd1 N5 96.6(2) . . ?
O1W Cd1 N5 161.0(2) . . ?
N4 Cd1 N5 80.0(2) . . ?
N2 Cd1 O4 109.33(16) . . ?
N3 Cd1 O4 67.59(17) . . ?
O1W Cd1 O4 123.69(16) . . ?
N4 Cd1 O4 144.9(2) . . ?
N5 Cd1 O4 74.8(2) . . ?
N2 Cd1 O3 66.42(17) . . ?
N3 Cd1 O3 106.67(18) . . ?
O1W Cd1 O3 75.77(16) . . ?
N4 Cd1 O3 149.7(2) . . ?
N5 Cd1 O3 120.12(19) . . ?
O4 Cd1 O3 65.43(14) . . ?
C9 O2 C10 115.7(5) . . ?
C31 O3 C32 119.0(5) . . ?
C31 O3 Cd1 115.1(4) . . ?
C32 O3 Cd1 125.9(4) . . ?
C41 O4 C42 119.4(5) . . ?
C41 O4 Cd1 117.6(4) . . ?
C42 O4 Cd1 122.2(3) . . ?
C46 O5 C49 116.6(5) . . ?
C51 O6 C50 112.6(5) . . ?
C53 O7 C52 112.7(5) . . ?
C47 O8 C54 116.7(5) . . ?
C19 N1 C20 120.4(5) . . ?
C19 N1 C22 119.1(5) . . ?
C20 N1 C22 120.5(5) . . ?
C24 N2 C23 119.3(6) . . ?
C24 N2 Cd1 117.4(5) . . ?
C23 N2 Cd1 122.6(4) . . ?
C34 N3 C33 118.5(6) . . ?
C34 N3 Cd1 119.6(5) . . ?
C33 N3 Cd1 121.9(4) . . ?
C55 N4 Cd1 176.6(7) . . ?
C57 N5 Cd1 169.3(7) . . ?
C8 C1 C2 120.0(7) . . ?
C4 C2 C1 118.2(7) . . ?
C4 C2 C3 122.6(7) . . ?
C1 C2 C3 119.1(7) . . ?
C2 C4 C5 123.0(7) . . ?
C4 C5 C7 118.5(7) . . ?
C4 C5 C6 121.9(6) . . ?
C7 C5 C6 119.6(7) . . ?
C8 C7 C5 119.8(7) . . ?
C7 C8 C1 120.5(6) . . ?
C7 C8 C9 122.2(6) . . ?
C1 C8 C9 117.3(6) . . ?
O1 C9 O2 124.7(6) . . ?
O1 C9 C8 123.6(6) . . ?
O2 C9 C8 111.7(6) . . ?
O2 C10 C11 111.8(5) . . ?
C16 C11 C12 118.4(6) . . ?
C16 C11 C10 119.3(6) . . ?
C12 C11 C10 122.2(6) . . ?
C13 C12 C11 120.7(6) . . ?
C12 C13 C14 120.5(6) . . ?
C15 C14 C13 118.2(5) . . ?
C15 C14 C17 122.6(5) . . ?
C13 C14 C17 119.2(6) . . ?
C14 C15 C16 121.5(6) . . ?
C15 C16 C11 120.5(6) . . ?
C18 C17 C21 117.1(5) . . ?
C18 C17 C14 120.8(5) . . ?
C21 C17 C14 122.0(5) . . ?
C19 C18 C17 121.2(6) . . ?
N1 C19 C18 120.3(6) . . ?
N1 C20 C21 120.8(5) . . ?
C20 C21 C17 120.3(6) . . ?
N1 C22 C22 109.9(6) . 2_765 ?
N2 C23 C31 120.8(6) . . ?
N2 C23 C27 121.2(6) . . ?
C31 C23 C27 118.0(7) . . ?
N2 C24 C25 123.0(7) . . ?
C26 C25 C24 118.8(7) . . ?
C25 C26 C27 121.0(7) . . ?
C28 C27 C26 124.2(7) . . ?
C28 C27 C23 119.1(7) . . ?
C26 C27 C23 116.7(7) . . ?
C29 C28 C27 121.0(7) . . ?
C28 C29 C30 121.4(8) . . ?
C31 C30 C29 118.7(7) . . ?
C30 C31 O3 124.4(6) . . ?
C30 C31 C23 121.8(7) . . ?
O3 C31 C23 113.8(6) . . ?
O3 C32 C44 112.6(5) . . ?
N3 C33 C37 122.1(6) . . ?
N3 C33 C41 119.5(6) . . ?
C37 C33 C41 118.4(6) . . ?
N3 C34 C35 122.4(7) . . ?
C36 C35 C34 119.2(7) . . ?
C35 C36 C37 120.2(7) . . ?
C36 C37 C33 117.6(7) . . ?
C36 C37 C38 123.5(7) . . ?
C33 C37 C38 119.0(7) . . ?
C39 C38 C37 120.7(7) . . ?
C38 C39 C40 121.4(7) . . ?
C41 C40 C39 119.1(6) . . ?
C40 C41 O4 125.3(6) . . ?
C40 C41 C33 121.4(6) . . ?
O4 C41 C33 113.3(6) . . ?
O4 C42 C43 114.7(5) . . ?
C44 C43 C48 117.8(6) . . ?
C44 C43 C42 125.3(5) . . ?
C48 C43 C42 116.5(5) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 C32 117.7(6) . . ?
C43 C44 C32 122.0(6) . . ?
C46 C45 C44 121.6(6) . . ?
O5 C46 C45 124.9(6) . . ?
O5 C46 C47 116.2(5) . . ?
C45 C46 C47 118.8(6) . . ?
O8 C47 C48 125.0(5) . . ?
O8 C47 C46 115.5(5) . . ?
C48 C47 C46 119.5(5) . . ?
C47 C48 C43 122.1(6) . . ?
O5 C49 C50 109.3(5) . . ?
O6 C50 C49 110.6(6) . . ?
O6 C51 C52 110.3(5) . . ?
O7 C52 C51 108.2(5) . . ?
O7 C53 C54 112.2(5) . 2_345 ?
O8 C54 C53 107.3(5) . 2_345 ?
N4 C55 C56 178.1(10) . . ?
N5 C57 C58 179.5(11) . . ?
F1 B1 F2 109.0(7) . . ?
F1 B1 F3 110.9(7) . . ?
F2 B1 F3 109.6(7) . . ?
F1 B1 F4 108.0(7) . . ?
F2 B1 F4 110.0(7) . . ?
F3 B1 F4 109.3(7) . . ?
F6 B2 F7 108.8(7) . . ?
F6 B2 F8 109.4(7) . . ?
F7 B2 F8 111.4(7) . . ?
F6 B2 F5 112.9(8) . . ?
F7 B2 F5 107.3(7) . . ?
F8 B2 F5 107.0(6) . . ?
F11 B3 F9 108.2(11) . . ?
F11 B3 F10 111.3(11) . . ?
F9 B3 F10 111.4(10) . . ?
F11 B3 F12 109.6(12) . . ?
F9 B3 F12 108.8(11) . . ?
F10 B3 F12 107.5(12) . . ?
N1S C1S C2S 179.1(13) . . ?
N2S C3S C4S 178.2(16) . . ?
N3S C5S C6S 178.2(16) . . ?
C7S N4S C12S 74(3) . 1_455 ?
N4S C7S C8S 174(2) . . ?
N4S C7S C12S 66(3) . 1_455 ?
C8S C7S C12S 114(3) . 1_455 ?
N5S C9S C10S 177.2(17) . . ?
N6S C11S C12S 150(4) . . ?
C11S C12S N4S 148(6) . 1_655 ?
C11S C12S C7S 170(5) . 1_655 ?
N4S C12S C7S 40.4(11) 1_655 1_655 ?
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 N2 2.271(5) . ?
Cd1 N3 2.276(5) . ?
Cd1 O1W 2.340(5) . ?
Cd1 N4 2.390(7) . ?
Cd1 N5 2.431(7) . ?
Cd1 O4 2.456(4) . ?
Cd1 O3 2.577(5) . ?
O1 C9 1.197(8) . ?
O2 C9 1.328(8) . ?
O2 C10 1.467(7) . ?
O3 C31 1.372(8) . ?
O3 C32 1.452(7) . ?
O4 C41 1.376(8) . ?
O4 C42 1.443(7) . ?
O5 C46 1.373(7) . ?
O5 C49 1.447(8) . ?
O6 C51 1.407(8) . ?
O6 C50 1.422(8) . ?
O7 C53 1.420(7) . ?
O7 C52 1.431(7) . ?
O8 C47 1.363(7) . ?
O8 C54 1.451(7) . ?
N1 C19 1.340(8) . ?
N1 C20 1.348(8) . ?
N1 C22 1.481(7) . ?
N2 C24 1.315(9) . ?
N2 C23 1.361(9) . ?
N3 C34 1.336(9) . ?
N3 C33 1.349(8) . ?
N4 C55 1.147(10) . ?
N5 C57 1.145(11) . ?
C1 C8 1.398(9) . ?
C1 C2 1.399(9) . ?
C2 C4 1.369(11) . ?
C2 C3 1.521(10) . ?
C4 C5 1.381(10) . ?
C5 C7 1.401(9) . ?
C5 C6 1.508(11) . ?
C7 C8 1.378(10) . ?
C8 C9 1.507(9) . ?
C10 C11 1.507(8) . ?
C11 C16 1.385(9) . ?
C11 C12 1.394(9) . ?
C12 C13 1.381(9) . ?
C13 C14 1.397(9) . ?
C14 C15 1.378(9) . ?
C14 C17 1.488(8) . ?
C15 C16 1.379(9) . ?
C17 C18 1.383(9) . ?
C17 C21 1.390(8) . ?
C18 C19 1.377(9) . ?
C20 C21 1.377(8) . ?
C22 C22 1.502(12) 2_765 ?
C23 C31 1.417(10) . ?
C23 C27 1.443(9) . ?
C24 C25 1.412(10) . ?
C25 C26 1.352(11) . ?
C26 C27 1.401(11) . ?
C27 C28 1.393(11) . ?
C28 C29 1.350(12) . ?
C29 C30 1.430(11) . ?
C30 C31 1.360(10) . ?
C32 C44 1.525(8) . ?
C33 C37 1.412(10) . ?
C33 C41 1.427(9) . ?
C34 C35 1.402(11) . ?
C35 C36 1.351(12) . ?
C36 C37 1.399(11) . ?
C37 C38 1.419(10) . ?
C38 C39 1.341(11) . ?
C39 C40 1.423(10) . ?
C40 C41 1.352(9) . ?
C42 C43 1.511(9) . ?
C43 C44 1.397(9) . ?
C43 C48 1.416(8) . ?
C44 C45 1.394(9) . ?
C45 C46 1.382(8) . ?
C46 C47 1.418(9) . ?
C47 C48 1.368(9) . ?
C49 C50 1.484(10) . ?
C51 C52 1.507(9) . ?
C53 C54 1.503(8) 2_345 ?
C54 C53 1.503(8) 2_345 ?
C55 C56 1.461(12) . ?
C57 C58 1.501(14) . ?
F1 B1 1.358(10) . ?
F2 B1 1.371(9) . ?
F3 B1 1.378(10) . ?
F4 B1 1.391(10) . ?
B2 F6 1.357(10) . ?
B2 F7 1.356(10) . ?
B2 F8 1.367(10) . ?
B2 F5 1.391(10) . ?
B3 F11 1.324(14) . ?
B3 F9 1.324(13) . ?
B3 F10 1.326(13) . ?
B3 F12 1.332(15) . ?
N1S C1S 1.192(12) . ?
C1S C2S 1.456(13) . ?
N2S C3S 1.185(14) . ?
C3S C4S 1.422(14) . ?
N3S C5S 1.166(12) . ?
C5S C6S 1.442(13) . ?
N4S C7S 1.196(16) . ?
N4S C12S 1.68(5) 1_455 ?
C7S C8S 1.418(16) . ?
C7S C12S 1.77(5) 1_455 ?
N5S C9S 1.187(15) . ?
C9S C10S 1.407(15) . ?
N6S C11S 1.205(17) . ?
C11S C12S 1.454(18) . ?
C12S N4S 1.68(5) 1_655 ?
C12S C7S 1.77(5) 1_655 ?
