#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:44:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179075 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/37/4303747.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_4303747
loop_
_publ_author_name
'Dirk F.-J. Piesik'
'Peter Haack'
'Sjoerd Harder'
'Christian Limberg'
_publ_section_title
;
Peculiar Binding Modes of a Ligand with Two Adjacent β-Diiminato Binding
Sites in Alkali and Alkaline-Earth Metal Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11259
_journal_page_last               11264
_journal_paper_doi               10.1021/ic9017536
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C89 H100 Cs2 N4 O'
_chemical_formula_sum            'C89 H100 Cs2 N4 O'
_chemical_formula_weight         1507.56
_chemical_name_common            '[Xanthdim][Cs(C7H7)]2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.916(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3062(10)
_cell_length_b                   13.9347(5)
_cell_length_c                   21.3637(7)
_cell_measurement_temperature    173(2)
_cell_volume                     7826.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens Smart CCD'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80307
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.8283
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13457
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0463P)²+17.0894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                9045
_reflns_number_total             13457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9017536_si_004.cif
_cod_data_source_block           hasj207
_cod_database_code               4303747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cs1 Cs 0.327252(13) 0.55290(3) 0.319079(16) 0.04124(12) Uani 1 1 d . A .
Cs2 Cs 0.138040(14) 0.80008(3) 0.390621(17) 0.04640(12) Uani 1 1 d . A .
O1 O 0.23669(12) 0.6842(2) 0.36300(14) 0.0302(8) Uani 1 1 d . A .
N1 N 0.33816(16) 0.6871(3) 0.20196(18) 0.0329(10) Uani 1 1 d . A .
N2 N 0.16761(16) 0.7828(3) 0.25467(19) 0.0338(10) Uani 1 1 d . A .
N3 N 0.09062(16) 0.6050(3) 0.41911(19) 0.0363(11) Uani 1 1 d . A .
N4 N 0.22525(16) 0.4569(3) 0.30585(18) 0.0314(10) Uani 1 1 d . A .
C1 C 0.27268(18) 0.7571(3) 0.3569(2) 0.0286(12) Uani 1 1 d . A .
C2 C 0.28069(18) 0.7868(3) 0.2953(2) 0.0288(12) Uani 1 1 d . A .
C3 C 0.31721(19) 0.8572(4) 0.2868(2) 0.0347(13) Uani 1 1 d . . .
H3 H 0.3230 0.8785 0.2455 0.042 Uiso 1 1 calc R A .
C4 C 0.3460(2) 0.8983(4) 0.3365(2) 0.0342(13) Uani 1 1 d . A .
C5 C 0.3363(2) 0.8647(4) 0.3964(2) 0.0377(13) Uani 1 1 d . . .
H5 H 0.3550 0.8915 0.4310 0.045 Uiso 1 1 calc R A .
C6 C 0.30048(19) 0.7940(4) 0.4080(2) 0.0312(12) Uani 1 1 d . A .
C7 C 0.2929(2) 0.7590(4) 0.4749(2) 0.0394(14) Uani 1 1 d . . .
C8 C 0.25810(19) 0.6718(4) 0.4748(2) 0.0300(12) Uani 1 1 d . A .
C9 C 0.2500(2) 0.6231(4) 0.5308(2) 0.0359(13) Uani 1 1 d . . .
H9 H 0.2674 0.6445 0.5679 0.043 Uiso 1 1 calc R A .
C10 C 0.2177(2) 0.5453(4) 0.5348(2) 0.0317(12) Uani 1 1 d . A .
C11 C 0.19146(19) 0.5179(4) 0.4800(2) 0.0333(13) Uani 1 1 d . . .
H11 H 0.1684 0.4656 0.4818 0.040 Uiso 1 1 calc R A .
C12 C 0.19738(18) 0.5635(3) 0.4225(2) 0.0283(12) Uani 1 1 d . A .
C13 C 0.23194(18) 0.6394(3) 0.4211(2) 0.0266(11) Uani 1 1 d . A .
C14 C 0.3871(2) 0.9746(4) 0.3285(3) 0.0420(14) Uani 1 1 d . . .
C15 C 0.4383(2) 0.9359(5) 0.3533(3) 0.0668(19) Uani 1 1 d . A .
H15A H 0.4360 0.9202 0.3978 0.100 Uiso 1 1 calc R . .
H15B H 0.4646 0.9847 0.3480 0.100 Uiso 1 1 calc R . .
H15C H 0.4471 0.8780 0.3300 0.100 Uiso 1 1 calc R . .
C16 C 0.3740(2) 1.0646(4) 0.3644(3) 0.0638(19) Uani 1 1 d . A .
H16A H 0.3407 1.0884 0.3496 0.096 Uiso 1 1 calc R . .
H16B H 0.3998 1.1138 0.3577 0.096 Uiso 1 1 calc R . .
H16C H 0.3729 1.0496 0.4092 0.096 Uiso 1 1 calc R . .
C17 C 0.3940(2) 1.0004(5) 0.2594(3) 0.0604(18) Uani 1 1 d . A .
H17A H 0.4046 0.9432 0.2365 0.091 Uiso 1 1 calc R . .
H17B H 0.4201 1.0503 0.2564 0.091 Uiso 1 1 calc R . .
H17C H 0.3617 1.0241 0.2411 0.091 Uiso 1 1 calc R . .
C18 C 0.3450(2) 0.7325(5) 0.5054(3) 0.065(2) Uani 1 1 d . A .
H18A H 0.3403 0.7099 0.5483 0.097 Uiso 1 1 calc R . .
H18B H 0.3671 0.7891 0.5064 0.097 Uiso 1 1 calc R . .
H18C H 0.3608 0.6816 0.4810 0.097 Uiso 1 1 calc R . .
C19 C 0.2688(3) 0.8409(4) 0.5128(2) 0.064(2) Uani 1 1 d . A .
H19A H 0.2370 0.8614 0.4917 0.097 Uiso 1 1 calc R . .
H19B H 0.2924 0.8953 0.5157 0.097 Uiso 1 1 calc R . .
H19C H 0.2617 0.8180 0.5550 0.097 Uiso 1 1 calc R . .
C20 C 0.2091(2) 0.4914(4) 0.5961(2) 0.0381(14) Uani 1 1 d . . .
C21 C 0.2481(2) 0.5204(4) 0.6477(2) 0.0540(17) Uani 1 1 d . A .
H21A H 0.2825 0.5072 0.6337 0.081 Uiso 1 1 calc R . .
H21B H 0.2420 0.4835 0.6857 0.081 Uiso 1 1 calc R . .
H21C H 0.2447 0.5891 0.6566 0.081 Uiso 1 1 calc R . .
C22 C 0.1554(2) 0.5137(5) 0.6174(3) 0.0623(19) Uani 1 1 d . A .
H22A H 0.1524 0.5826 0.6258 0.093 Uiso 1 1 calc R . .
H22B H 0.1488 0.4776 0.6557 0.093 Uiso 1 1 calc R . .
H22C H 0.1305 0.4953 0.5844 0.093 Uiso 1 1 calc R . .
C23 C 0.2140(2) 0.3835(4) 0.5859(3) 0.0487(15) Uani 1 1 d . A .
H23A H 0.2481 0.3688 0.5714 0.073 Uiso 1 1 calc R . .
H23B H 0.1885 0.3625 0.5543 0.073 Uiso 1 1 calc R . .
H23C H 0.2086 0.3498 0.6254 0.073 Uiso 1 1 calc R . .
C24 C 0.25665(19) 0.7394(4) 0.2399(2) 0.0297(12) Uani 1 1 d . . .
C25 C 0.2883(2) 0.6919(3) 0.1973(2) 0.0308(12) Uani 1 1 d . A .
H25 H 0.2721 0.6608 0.1625 0.037 Uiso 1 1 calc R . .
C26 C 0.2043(2) 0.7388(4) 0.2256(2) 0.0322(12) Uani 1 1 d . A .
H26 H 0.1939 0.7016 0.1902 0.039 Uiso 1 1 calc R . .
C27 C 0.16274(19) 0.5371(4) 0.3682(2) 0.0313(12) Uani 1 1 d . . .
C28 C 0.11053(19) 0.5585(4) 0.3725(2) 0.0314(12) Uani 1 1 d . A .
H28 H 0.0882 0.5379 0.3392 0.038 Uiso 1 1 calc R . .
C29 C 0.1795(2) 0.4870(4) 0.3154(2) 0.0320(12) Uani 1 1 d . A .
H29 H 0.1546 0.4740 0.2833 0.038 Uiso 1 1 calc R . .
C30 C 0.3636(2) 0.6301(4) 0.1584(2) 0.0359(13) Uani 1 1 d . . .
C31 C 0.4098(2) 0.6641(4) 0.1353(2) 0.0393(14) Uani 1 1 d . A .
C32 C 0.4363(2) 0.6091(5) 0.0922(3) 0.0459(15) Uani 1 1 d . . .
C33 C 0.4177(3) 0.5199(5) 0.0752(3) 0.0567(18) Uani 1 1 d . A .
H33 H 0.4359 0.4819 0.0466 0.068 Uiso 1 1 calc R . .
C34 C 0.3734(3) 0.4850(5) 0.0989(3) 0.0549(17) Uani 1 1 d . . .
H34 H 0.3614 0.4232 0.0867 0.066 Uiso 1 1 calc R A .
C35 C 0.3464(2) 0.5394(4) 0.1403(2) 0.0418(14) Uani 1 1 d . A .
H35 H 0.3158 0.5148 0.1565 0.050 Uiso 1 1 calc R . .
C36 C 0.4286(2) 0.7616(4) 0.1554(3) 0.0547(17) Uani 1 1 d . . .
H36A H 0.4643 0.7571 0.1697 0.082 Uiso 1 1 calc R A .
H36B H 0.4081 0.7853 0.1897 0.082 Uiso 1 1 calc R . .
H36C H 0.4256 0.8061 0.1199 0.082 Uiso 1 1 calc R . .
C37 C 0.4845(2) 0.6478(5) 0.0637(3) 0.066(2) Uani 1 1 d . A .
H37A H 0.4980 0.6000 0.0350 0.099 Uiso 1 1 calc R . .
H37B H 0.5099 0.6612 0.0972 0.099 Uiso 1 1 calc R . .
H37C H 0.4766 0.7071 0.0407 0.099 Uiso 1 1 calc R . .
C38 C 0.1173(2) 0.7630(4) 0.2339(2) 0.0335(13) Uani 1 1 d . A .
C39 C 0.1022(2) 0.6709(4) 0.2154(2) 0.0393(14) Uani 1 1 d . . .
H39 H 0.1264 0.6204 0.2169 0.047 Uiso 1 1 calc R A .
C40 C 0.0532(2) 0.6513(4) 0.1952(3) 0.0478(15) Uani 1 1 d . A .
H40 H 0.0441 0.5882 0.1822 0.057 Uiso 1 1 calc R . .
C41 C 0.0171(2) 0.7232(5) 0.1938(3) 0.0459(15) Uani 1 1 d . . .
H41 H -0.0166 0.7097 0.1790 0.055 Uiso 1 1 calc R A .
C42 C 0.0296(2) 0.8151(4) 0.2138(2) 0.0415(14) Uani 1 1 d . A .
C43 C 0.0800(2) 0.8354(4) 0.2346(2) 0.0333(13) Uani 1 1 d . . .
C44 C 0.0939(2) 0.9356(4) 0.2564(3) 0.0459(15) Uani 1 1 d . A .
H44A H 0.0834 0.9444 0.2996 0.069 Uiso 1 1 d R . .
H44B H 0.0765 0.9828 0.2293 0.069 Uiso 1 1 d R . .
H44C H 0.1307 0.9443 0.2544 0.069 Uiso 1 1 d R . .
C45 C -0.0104(2) 0.8922(5) 0.2126(3) 0.0606(18) Uani 1 1 d . . .
H45A H 0.0001 0.9449 0.1856 0.091 Uiso 1 1 calc R A .
H45B H -0.0148 0.9164 0.2552 0.091 Uiso 1 1 calc R . .
H45C H -0.0427 0.8656 0.1963 0.091 Uiso 1 1 calc R . .
C46 C 0.0391(2) 0.6314(4) 0.4152(2) 0.0353(13) Uani 1 1 d . A .
C47 C 0.0152(2) 0.6612(4) 0.3589(3) 0.0480(15) Uani 1 1 d . . .
H47 H 0.0336 0.6600 0.3214 0.058 Uiso 1 1 calc R A .
C48 C -0.0349(2) 0.6922(5) 0.3569(3) 0.0612(18) Uani 1 1 d . A .
H48 H -0.0507 0.7120 0.3184 0.073 Uiso 1 1 calc R . .
C49 C -0.0615(2) 0.6941(5) 0.4115(3) 0.0601(18) Uani 1 1 d . . .
H49 H -0.0960 0.7146 0.4101 0.072 Uiso 1 1 calc R A .
C50 C -0.0388(2) 0.6667(4) 0.4688(3) 0.0487(16) Uani 1 1 d . A .
C51 C 0.0119(2) 0.6356(4) 0.4712(2) 0.0397(14) Uani 1 1 d . . .
C52 C -0.0686(2) 0.6707(5) 0.5281(3) 0.068(2) Uani 1 1 d . . .
H52A H -0.0712 0.6060 0.5458 0.101 Uiso 1 1 calc R A .
H52B H -0.1028 0.6957 0.5185 0.101 Uiso 1 1 calc R . .
H52C H -0.0511 0.7129 0.5586 0.101 Uiso 1 1 calc R . .
C53 C 0.0377(2) 0.6078(4) 0.5321(2) 0.0479(15) Uani 1 1 d . A .
H53A H 0.0306 0.6561 0.5640 0.072 Uiso 1 1 calc R . .
H53B H 0.0745 0.6039 0.5267 0.072 Uiso 1 1 calc R . .
H53C H 0.0250 0.5452 0.5454 0.072 Uiso 1 1 calc R . .
C54 C 0.2352(2) 0.4173(4) 0.2466(2) 0.0338(13) Uani 1 1 d . A .
C55 C 0.2118(2) 0.4510(4) 0.1904(2) 0.0423(14) Uani 1 1 d . . .
H55 H 0.1872 0.5008 0.1919 0.051 Uiso 1 1 calc R A .
C56 C 0.2240(2) 0.4130(4) 0.1333(3) 0.0503(16) Uani 1 1 d . A .
H56 H 0.2073 0.4358 0.0961 0.060 Uiso 1 1 calc R . .
C57 C 0.2603(2) 0.3420(4) 0.1300(3) 0.0487(16) Uani 1 1 d . . .
H57 H 0.2687 0.3168 0.0903 0.058 Uiso 1 1 calc R A .
C58 C 0.2844(2) 0.3073(4) 0.1834(3) 0.0419(14) Uani 1 1 d . A .
C59 C 0.2721(2) 0.3440(4) 0.2421(2) 0.0350(13) Uani 1 1 d . . .
C60 C 0.3236(2) 0.2289(5) 0.1786(3) 0.0599(18) Uani 1 1 d . . .
H60A H 0.3117 0.1711 0.1997 0.090 Uiso 1 1 calc R A .
H60B H 0.3557 0.2501 0.1987 0.090 Uiso 1 1 calc R . .
H60C H 0.3290 0.2145 0.1344 0.090 Uiso 1 1 calc R . .
C61 C 0.2962(2) 0.3026(4) 0.3014(3) 0.0460(15) Uani 1 1 d . A .
H61A H 0.2874 0.2345 0.3044 0.069 Uiso 1 1 d R . .
H61B H 0.2832 0.3370 0.3375 0.069 Uiso 1 1 d R . .
H61C H 0.3332 0.3097 0.3008 0.069 Uiso 1 1 d R . .
C62A C 0.4482(4) 0.3737(6) 0.2625(4) 0.0880(17) Uiso 0.768(10) 1 d PD A 1
H62A H 0.4278 0.3890 0.2246 0.132 Uiso 0.768(10) 1 d PR A 1
H62B H 0.4323 0.3208 0.2848 0.132 Uiso 0.768(10) 1 d PR A 1
H62C H 0.4825 0.3548 0.2509 0.132 Uiso 0.768(10) 1 d PR A 1
C63A C 0.4513(3) 0.4594(4) 0.3046(3) 0.0880(17) Uiso 0.768(10) 1 d PGD A 1
C64A C 0.4569(3) 0.5497(5) 0.2780(2) 0.0880(17) Uiso 0.768(10) 1 d PGD A 1
H64A H 0.4602 0.5559 0.2341 0.106 Uiso 0.768(10) 1 calc PR A 1
C65A C 0.4576(3) 0.6310(4) 0.3158(3) 0.0880(17) Uiso 0.768(10) 1 d PG A 1
H65A H 0.4614 0.6927 0.2976 0.106 Uiso 0.768(10) 1 calc PR A 1
C66A C 0.4527(3) 0.6220(4) 0.3801(3) 0.0880(17) Uiso 0.768(10) 1 d PG A 1
H66A H 0.4532 0.6775 0.4059 0.106 Uiso 0.768(10) 1 calc PR A 1
C67A C 0.4472(3) 0.5317(5) 0.4067(2) 0.0880(17) Uiso 0.768(10) 1 d PG A 1
H67A H 0.4439 0.5255 0.4506 0.106 Uiso 0.768(10) 1 calc PR A 1
C68A C 0.4465(3) 0.4504(4) 0.3689(3) 0.0880(17) Uiso 0.768(10) 1 d PGD A 1
H68A H 0.4427 0.3887 0.3871 0.106 Uiso 0.768(10) 1 calc PR A 1
C62B C 0.4505(11) 0.6221(14) 0.4276(9) 0.067(5) Uiso 0.232(10) 1 d PD A 2
H62D H 0.4838 0.6429 0.4446 0.100 Uiso 0.232(10) 1 d PR A 2
H62E H 0.4316 0.5908 0.4606 0.100 Uiso 0.232(10) 1 d PR A 2
H62F H 0.4314 0.6781 0.4119 0.100 Uiso 0.232(10) 1 d PR A 2
C63B C 0.4547(9) 0.5481(11) 0.3774(6) 0.067(5) Uiso 0.232(10) 1 d PGD A 2
C64B C 0.4592(9) 0.5753(11) 0.3153(7) 0.067(5) Uiso 0.232(10) 1 d PGD A 2
H64B H 0.4653 0.6406 0.3051 0.080 Uiso 0.232(10) 1 calc PR A 2
C65B C 0.4550(9) 0.5070(14) 0.2680(6) 0.067(5) Uiso 0.232(10) 1 d PG A 2
H65B H 0.4581 0.5256 0.2255 0.080 Uiso 0.232(10) 1 calc PR A 2
C66B C 0.4461(9) 0.4115(12) 0.2829(7) 0.067(5) Uiso 0.232(10) 1 d PG A 2
H66B H 0.4432 0.3648 0.2506 0.080 Uiso 0.232(10) 1 calc PR A 2
C67B C 0.4416(9) 0.3842(10) 0.3450(8) 0.067(5) Uiso 0.232(10) 1 d PG A 2
H67B H 0.4355 0.3190 0.3552 0.080 Uiso 0.232(10) 1 calc PR A 2
C68B C 0.4458(9) 0.4526(11) 0.3923(6) 0.067(5) Uiso 0.232(10) 1 d PGD A 2
H68B H 0.4427 0.4340 0.4348 0.080 Uiso 0.232(10) 1 calc PR A 2
C69A C 0.0007(3) 0.9442(7) 0.4054(4) 0.0691(18) Uiso 0.655(9) 1 d PD A 1
H69A H 0.0091 0.9048 0.3692 0.104 Uiso 0.655(9) 1 d PR A 1
H69B H -0.0056 1.0104 0.3918 0.104 Uiso 0.655(9) 1 d PR A 1
H69C H -0.0298 0.9185 0.4245 0.104 Uiso 0.655(9) 1 d PR A 1
C70A C 0.0432(2) 0.9434(6) 0.4534(3) 0.0691(18) Uiso 0.655(9) 1 d PGD A 1
C71A C 0.0461(3) 0.8688(5) 0.4966(4) 0.0691(18) Uiso 0.655(9) 1 d PGD A 1
H71A H 0.0202 0.8213 0.4967 0.083 Uiso 0.655(9) 1 calc PR A 1
C72A C 0.0868(3) 0.8636(5) 0.5395(3) 0.0691(18) Uiso 0.655(9) 1 d PG A 1
H72A H 0.0888 0.8126 0.5690 0.083 Uiso 0.655(9) 1 calc PR A 1
C73A C 0.1247(2) 0.9331(5) 0.5394(3) 0.0691(18) Uiso 0.655(9) 1 d PG A 1
H73A H 0.1526 0.9296 0.5687 0.083 Uiso 0.655(9) 1 calc PR A 1
C74A C 0.1219(2) 1.0078(5) 0.4962(4) 0.0691(18) Uiso 0.655(9) 1 d PG A 1
H74A H 0.1478 1.0552 0.4961 0.083 Uiso 0.655(9) 1 calc PR A 1
C75A C 0.0811(3) 1.0129(5) 0.4532(3) 0.0691(18) Uiso 0.655(9) 1 d PGD A 1
H75A H 0.0791 1.0639 0.4237 0.083 Uiso 0.655(9) 1 calc PR A 1
C69B C 0.1298(6) 0.8359(10) 0.5670(7) 0.061(3) Uiso 0.345(9) 1 d PD A 2
H69D H 0.1464 0.7861 0.5425 0.092 Uiso 0.345(9) 1 d PR A 2
H69E H 0.1066 0.8059 0.5961 0.092 Uiso 0.345(9) 1 d PR A 2
H69F H 0.1557 0.8729 0.5907 0.092 Uiso 0.345(9) 1 d PR A 2
C70B C 0.0999(4) 0.9017(9) 0.5245(6) 0.061(3) Uiso 0.345(9) 1 d PGD A 2
C71B C 0.1235(4) 0.9826(8) 0.5009(6) 0.061(3) Uiso 0.345(9) 1 d PGD A 2
H71B H 0.1556 1.0026 0.5181 0.073 Uiso 0.345(9) 1 calc PR A 2
C72B C 0.1002(5) 1.0344(8) 0.4523(6) 0.061(3) Uiso 0.345(9) 1 d PG A 2
H72B H 0.1164 1.0897 0.4362 0.073 Uiso 0.345(9) 1 calc PR A 2
C73B C 0.0533(4) 1.0052(9) 0.4272(5) 0.061(3) Uiso 0.345(9) 1 d PG A 2
H73B H 0.0374 1.0406 0.3939 0.073 Uiso 0.345(9) 1 calc PR A 2
C74B C 0.0297(4) 0.9243(10) 0.4508(7) 0.061(3) Uiso 0.345(9) 1 d PG A 2
H74B H -0.0024 0.9044 0.4336 0.073 Uiso 0.345(9) 1 calc PR A 2
C75B C 0.0529(4) 0.8726(9) 0.4994(7) 0.061(3) Uiso 0.345(9) 1 d PGD A 2
H75B H 0.0368 0.8173 0.5155 0.073 Uiso 0.345(9) 1 calc PR A 2
C76 C 0.1496(3) 0.2101(6) 0.2756(4) 0.093(3) Uani 1 1 d . . .
H76A H 0.1726 0.2365 0.2448 0.140 Uiso 1 1 calc R . .
H76B H 0.1268 0.2608 0.2896 0.140 Uiso 1 1 calc R . .
H76C H 0.1295 0.1581 0.2564 0.140 Uiso 1 1 calc R . .
C77 C 0.1805(2) 0.1715(5) 0.3312(3) 0.0537(17) Uani 1 1 d . . .
C78 C 0.2031(3) 0.0826(5) 0.3297(3) 0.0616(19) Uani 1 1 d . . .
H78 H 0.1990 0.0439 0.2933 0.074 Uiso 1 1 calc R . .
C79 C 0.2320(3) 0.0486(5) 0.3806(4) 0.066(2) Uani 1 1 d . . .
H79 H 0.2480 -0.0124 0.3786 0.079 Uiso 1 1 calc R . .
C80 C 0.2372(3) 0.1030(6) 0.4335(4) 0.070(2) Uani 1 1 d . . .
H80 H 0.2567 0.0797 0.4685 0.083 Uiso 1 1 calc R . .
C81 C 0.2146(3) 0.1910(6) 0.4360(4) 0.070(2) Uani 1 1 d . . .
H81 H 0.2183 0.2287 0.4729 0.084 Uiso 1 1 calc R . .
C82 C 0.1866(3) 0.2252(5) 0.3860(4) 0.0622(19) Uani 1 1 d . . .
H82 H 0.1711 0.2866 0.3885 0.075 Uiso 1 1 calc R . .
C83 C 0.4112(4) 0.0173(7) 1.0900(4) 0.111(3) Uani 1 1 d . . .
H83A H 0.3838 -0.0189 1.1091 0.166 Uiso 1 1 calc R . .
H83B H 0.4316 0.0497 1.1229 0.166 Uiso 1 1 calc R . .
H83C H 0.4329 -0.0268 1.0671 0.166 Uiso 1 1 calc R . .
C84 C 0.3891(3) 0.0893(5) 1.0463(3) 0.0606(19) Uani 1 1 d . . .
C85 C 0.3452(3) 0.0688(5) 1.0103(3) 0.0598(18) Uani 1 1 d . . .
H85 H 0.3292 0.0081 1.0141 0.072 Uiso 1 1 calc R . .
C86 C 0.3252(3) 0.1343(6) 0.9701(3) 0.0663(19) Uani 1 1 d . . .
H86 H 0.2948 0.1191 0.9470 0.080 Uiso 1 1 calc R . .
C87 C 0.3468(3) 0.2202(5) 0.9618(3) 0.0649(19) Uani 1 1 d . . .
H87 H 0.3325 0.2644 0.9324 0.078 Uiso 1 1 calc R . .
C88 C 0.3897(3) 0.2433(5) 0.9961(3) 0.0585(18) Uani 1 1 d . . .
H88 H 0.4050 0.3043 0.9904 0.070 Uiso 1 1 calc R . .
C89 C 0.4115(3) 0.1805(5) 1.0388(3) 0.0636(19) Uani 1 1 d . . .
H89 H 0.4411 0.1982 1.0628 0.076 Uiso 1 1 calc R . .
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'
Cs Cs -0.3680 2.1192 '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
N4 Cs1 N1 107.16(11) . . ?
N4 Cs1 O1 66.86(10) . . ?
N1 Cs1 O1 88.96(9) . . ?
N4 Cs1 C1 90.72(11) . . ?
N1 Cs1 C1 74.57(11) . . ?
O1 Cs1 C1 24.86(10) . . ?
N4 Cs1 C25 86.33(12) . . ?
N1 Cs1 C25 22.89(11) . . ?
O1 Cs1 C25 71.66(10) . . ?
C1 Cs1 C25 64.56(12) . . ?
N4 Cs1 C54 24.48(11) . . ?
N1 Cs1 C54 92.90(11) . . ?
O1 Cs1 C54 85.68(10) . . ?
C1 Cs1 C54 106.35(12) . . ?
C25 Cs1 C54 76.99(12) . . ?
N4 Cs1 C64B 157.6(3) . . ?
N1 Cs1 C64B 79.1(2) . . ?
O1 Cs1 C64B 135.5(3) . . ?
C1 Cs1 C64B 111.7(3) . . ?
C25 Cs1 C64B 102.0(3) . . ?
C54 Cs1 C64B 137.1(3) . . ?
N4 Cs1 C2 95.37(11) . . ?
N1 Cs1 C2 51.24(11) . . ?
O1 Cs1 C2 41.03(9) . . ?
C1 Cs1 C2 23.47(11) . . ?
C25 Cs1 C2 42.34(11) . . ?
C54 Cs1 C2 102.13(12) . . ?
C64B Cs1 C2 104.8(3) . . ?
N4 Cs1 C63A 130.69(12) . . ?
N1 Cs1 C63A 92.32(13) . . ?
O1 Cs1 C63A 160.56(11) . . ?
C1 Cs1 C63A 138.51(12) . . ?
C25 Cs1 C63A 113.65(13) . . ?
C54 Cs1 C63A 113.61(12) . . ?
C64B Cs1 C63A 27.0(2) . . ?
C2 Cs1 C63A 130.34(13) . . ?
N4 Cs1 C63B 149.1(3) . . ?
N1 Cs1 C63B 100.4(3) . . ?
O1 Cs1 C63B 128.2(2) . . ?
C1 Cs1 C63B 110.2(2) . . ?
C25 Cs1 C63B 122.8(3) . . ?
C54 Cs1 C63B 143.3(3) . . ?
C64B Cs1 C63B 22.80(13) . . ?
C2 Cs1 C63B 113.0(3) . . ?
C63A Cs1 C63B 32.6(2) . . ?
N4 Cs1 C64A 146.51(13) . . ?
N1 Cs1 C64A 72.36(12) . . ?
O1 Cs1 C64A 144.88(12) . . ?
C1 Cs1 C64A 120.04(13) . . ?
C25 Cs1 C64A 94.94(13) . . ?
C54 Cs1 C64A 123.75(13) . . ?
C64B Cs1 C64A 14.2(3) . . ?
C2 Cs1 C64A 108.01(13) . . ?
C63A Cs1 C64A 22.6 . . ?
C63B Cs1 C64A 34.9(2) . . ?
N4 Cs1 C68A 128.48(12) . . ?
N1 Cs1 C68A 111.84(12) . . ?
O1 Cs1 C68A 143.37(12) . . ?
C1 Cs1 C68A 130.99(13) . . ?
C25 Cs1 C68A 134.37(13) . . ?
C54 Cs1 C68A 121.16(13) . . ?
C64B Cs1 C68A 34.8(2) . . ?
C2 Cs1 C68A 135.37(12) . . ?
C63A Cs1 C68A 22.5 . . ?
C63B Cs1 C68A 22.5(2) . . ?
C64A Cs1 C68A 39.49(6) . . ?
N4 Cs1 H61B 43.8 . . ?
N1 Cs1 H61B 133.5 . . ?
O1 Cs1 H61B 102.9 . . ?
C1 Cs1 H61B 127.5 . . ?
C25 Cs1 H61B 121.6 . . ?
C54 Cs1 H61B 44.8 . . ?
C64B Cs1 H61B 116.4 . . ?
C2 Cs1 H61B 138.7 . . ?
C63A Cs1 H61B 90.2 . . ?
C63B Cs1 H61B 106.1 . . ?
C64A Cs1 H61B 111.6 . . ?
C68A Cs1 H61B 84.7 . . ?
N4 Cs1 H61C 65.9 . . ?
N1 Cs1 H61C 119.6 . . ?
O1 Cs1 H61C 130.1 . . ?
C1 Cs1 H61C 154.9 . . ?
C25 Cs1 H61C 119.7 . . ?
C54 Cs1 H61C 55.4 . . ?
C64B Cs1 H61C 92.1 . . ?
C2 Cs1 H61C 157.1 . . ?
C63A Cs1 H61C 65.1 . . ?
C63B Cs1 H61C 88.6 . . ?
C64A Cs1 H61C 84.9 . . ?
C68A Cs1 H61C 66.1 . . ?
H61B Cs1 H61C 27.6 . . ?
N2 Cs2 N3 103.79(11) . . ?
N2 Cs2 O1 62.54(10) . . ?
N3 Cs2 O1 85.70(10) . . ?
N2 Cs2 C70B 159.32(18) . . ?
N3 Cs2 C70B 93.99(18) . . ?
O1 Cs2 C70B 130.44(17) . . ?
N2 Cs2 C13 85.57(11) . . ?
N3 Cs2 C13 70.94(12) . . ?
O1 Cs2 C13 24.41(9) . . ?
C70B Cs2 C13 110.55(17) . . ?
N2 Cs2 C38 24.32(11) . . ?
N3 Cs2 C38 90.45(12) . . ?
O1 Cs2 C38 80.96(10) . . ?
C70B Cs2 C38 148.50(18) . . ?
C13 Cs2 C38 100.37(12) . . ?
N2 Cs2 C75B 149.69(19) . . ?
N3 Cs2 C75B 81.22(18) . . ?
O1 Cs2 C75B 147.49(18) . . ?
C70B Cs2 C75B 23.55(11) . . ?
C13 Cs2 C75B 123.60(19) . . ?
C38 Cs2 C75B 128.5(2) . . ?
N2 Cs2 C28 82.82(11) . . ?
N3 Cs2 C28 22.13(10) . . ?
O1 Cs2 C28 69.42(10) . . ?
C70B Cs2 C28 115.86(18) . . ?
C13 Cs2 C28 61.73(12) . . ?
C38 Cs2 C28 73.55(12) . . ?
C75B Cs2 C28 102.91(19) . . ?
N2 Cs2 C71B 137.60(19) . . ?
N3 Cs2 C71B 117.24(19) . . ?
O1 Cs2 C71B 127.77(17) . . ?
C70B Cs2 C71B 23.25(9) . . ?
C13 Cs2 C71B 116.59(18) . . ?
C38 Cs2 C71B 138.91(19) . . ?
C75B Cs2 C71B 40.65(14) . . ?
C28 Cs2 C71B 139.08(19) . . ?
N2 Cs2 C70A 128.32(12) . . ?
N3 Cs2 C70A 97.48(13) . . ?
O1 Cs2 C70A 166.79(10) . . ?
C70B Cs2 C70A 36.77(18) . . ?
C13 Cs2 C70A 146.11(12) . . ?
C38 Cs2 C70A 111.73(13) . . ?
C75B Cs2 C70A 23.4(2) . . ?
C28 Cs2 C70A 116.67(13) . . ?
C71B Cs2 C70A 39.73(18) . . ?
N2 Cs2 C71A 147.49(13) . . ?
N3 Cs2 C71A 79.58(12) . . ?
O1 Cs2 C71A 149.12(12) . . ?
C70B Cs2 C71A 26.6(2) . . ?
C13 Cs2 C71A 124.94(13) . . ?
C38 Cs2 C71A 125.77(13) . . ?
C75B Cs2 C71A 3.0(2) . . ?
C28 Cs2 C71A 101.06(13) . . ?
C71B Cs2 C71A 43.3(2) . . ?
C70A Cs2 C71A 22.91(6) . . ?
N2 Cs2 C46 107.48(11) . . ?
N3 Cs2 C46 22.95(11) . . ?
O1 Cs2 C46 107.59(10) . . ?
C70B Cs2 C46 84.96(19) . . ?
C13 Cs2 C46 93.88(12) . . ?
C38 Cs2 C46 87.21(12) . . ?
C75B Cs2 C46 66.26(19) . . ?
C28 Cs2 C46 39.05(11) . . ?
C71B Cs2 C46 106.49(19) . . ?
C70A Cs2 C46 77.62(13) . . ?
C71A Cs2 C46 63.92(12) . . ?
N2 Cs2 H44A 65.3 . . ?
N3 Cs2 H44A 121.0 . . ?
O1 Cs2 H44A 125.7 . . ?
C70B Cs2 H44A 96.5 . . ?
C13 Cs2 H44A 150.1 . . ?
C38 Cs2 H44A 55.3 . . ?
C75B Cs2 H44A 86.3 . . ?
C28 Cs2 H44A 117.9 . . ?
C71B Cs2 H44A 83.8 . . ?
C70A Cs2 H44A 63.3 . . ?
C71A Cs2 H44A 85.0 . . ?
C46 Cs2 H44A 101.2 . . ?
N2 Cs2 H69D 159.6 . . ?
N3 Cs2 H69D 76.3 . . ?
O1 Cs2 H69D 97.4 . . ?
C70B Cs2 H69D 36.0 . . ?
C13 Cs2 H69D 75.1 . . ?
C38 Cs2 H69D 166.7 . . ?
C75B Cs2 H69D 50.6 . . ?
C28 Cs2 H69D 93.5 . . ?
C71B Cs2 H69D 51.4 . . ?
C70A Cs2 H69D 71.1 . . ?
C71A Cs2 H69D 52.9 . . ?
C46 Cs2 H69D 80.7 . . ?
H44A Cs2 H69D 132.5 . . ?
C13 O1 C1 119.2(4) . . ?
C13 O1 Cs2 87.9(2) . . ?
C1 O1 Cs2 102.2(3) . . ?
C13 O1 Cs1 95.5(2) . . ?
C1 O1 Cs1 82.8(2) . . ?
Cs2 O1 Cs1 171.74(11) . . ?
C25 N1 C30 118.3(4) . . ?
C25 N1 Cs1 88.4(3) . . ?
C30 N1 Cs1 104.4(3) . . ?
C26 N2 C38 117.2(4) . . ?
C26 N2 Cs2 134.6(3) . . ?
C38 N2 Cs2 92.8(3) . . ?
C28 N3 C46 119.6(4) . . ?
C28 N3 Cs2 96.4(3) . . ?
C46 N3 Cs2 98.9(3) . . ?
C29 N4 C54 117.9(4) . . ?
C29 N4 Cs1 132.2(3) . . ?
C54 N4 Cs1 93.8(3) . . ?
C6 C1 O1 122.3(4) . . ?
C6 C1 C2 122.4(4) . . ?
O1 C1 C2 115.2(4) . . ?
C6 C1 Cs1 106.8(3) . . ?
O1 C1 Cs1 72.4(2) . . ?
C2 C1 Cs1 86.8(3) . . ?
C6 C1 Cs2 105.6(3) . . ?
O1 C1 Cs2 56.1(2) . . ?
C2 C1 Cs2 108.1(3) . . ?
Cs1 C1 Cs2 128.06(14) . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 C24 119.3(4) . . ?
C1 C2 C24 123.1(4) . . ?
C3 C2 Cs1 115.7(3) . . ?
C1 C2 Cs1 69.7(3) . . ?
C24 C2 Cs1 80.8(3) . . ?
C2 C3 C4 123.2(5) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 116.4(5) . . ?
C5 C4 C14 119.3(5) . . ?
C3 C4 C14 124.3(5) . . ?
C6 C5 C4 123.2(5) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 117.6(5) . . ?
C5 C6 C7 120.1(4) . . ?
C1 C6 C7 122.3(4) . . ?
C8 C7 C6 110.5(4) . . ?
C8 C7 C18 109.7(4) . . ?
C6 C7 C18 109.3(5) . . ?
C8 C7 C19 109.4(5) . . ?
C6 C7 C19 108.7(4) . . ?
C18 C7 C19 109.3(5) . . ?
C13 C8 C9 117.5(5) . . ?
C13 C8 C7 122.8(4) . . ?
C9 C8 C7 119.7(4) . . ?
C10 C9 C8 123.1(5) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 116.8(4) . . ?
C9 C10 C20 123.1(4) . . ?
C11 C10 C20 120.1(5) . . ?
C10 C11 C12 123.3(5) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 117.1(4) . . ?
C11 C12 C27 119.1(4) . . ?
C13 C12 C27 123.3(4) . . ?
C11 C12 Cs2 120.5(3) . . ?
C13 C12 Cs2 65.9(3) . . ?
C27 C12 Cs2 80.5(3) . . ?
C8 C13 C12 122.1(4) . . ?
C8 C13 O1 122.0(4) . . ?
C12 C13 O1 115.8(4) . . ?
C8 C13 Cs2 106.4(3) . . ?
C12 C13 Cs2 92.0(3) . . ?
O1 C13 Cs2 67.7(2) . . ?
C8 C13 Cs1 105.9(3) . . ?
C12 C13 Cs1 103.1(3) . . ?
O1 C13 Cs1 61.7(2) . . ?
Cs2 C13 Cs1 128.82(13) . . ?
C16 C14 C15 109.2(5) . . ?
C16 C14 C4 110.0(5) . . ?
C15 C14 C4 109.5(5) . . ?
C16 C14 C17 109.2(5) . . ?
C15 C14 C17 106.6(5) . . ?
C4 C14 C17 112.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 109.0(5) . . ?
C23 C20 C21 107.8(5) . . ?
C22 C20 C21 109.6(5) . . ?
C23 C20 C10 110.2(4) . . ?
C22 C20 C10 108.5(4) . . ?
C21 C20 C10 111.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 116.9(4) . . ?
C26 C24 C2 124.6(4) . . ?
C25 C24 C2 118.5(4) . . ?
C26 C24 Cs1 126.0(3) . . ?
C25 C24 Cs1 70.0(3) . . ?
C2 C24 Cs1 75.2(3) . . ?
N1 C25 C24 125.6(5) . . ?
N1 C25 Cs1 68.7(3) . . ?
C24 C25 Cs1 86.8(3) . . ?
N1 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
Cs1 C25 H25 117.3 . . ?
N2 C26 C24 128.8(5) . . ?
N2 C26 H26 115.6 . . ?
C24 C26 H26 115.6 . . ?
C29 C27 C28 119.1(4) . . ?
C29 C27 C12 122.9(4) . . ?
C28 C27 C12 117.8(4) . . ?
C29 C27 Cs2 130.1(3) . . ?
C28 C27 Cs2 67.2(3) . . ?
C12 C27 Cs2 76.4(3) . . ?
N3 C28 C27 124.6(4) . . ?
N3 C28 Cs2 61.5(3) . . ?
C27 C28 Cs2 90.7(3) . . ?
N3 C28 H28 117.7 . . ?
C27 C28 H28 117.7 . . ?
Cs2 C28 H28 120.0 . . ?
N4 C29 C27 127.0(5) . . ?
N4 C29 H29 116.5 . . ?
C27 C29 H29 116.5 . . ?
C35 C30 N1 122.6(5) . . ?
C35 C30 C31 118.9(5) . . ?
N1 C30 C31 118.4(5) . . ?
C35 C30 Cs1 84.5(3) . . ?
N1 C30 Cs1 54.3(2) . . ?
C31 C30 Cs1 131.8(3) . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 C36 121.1(5) . . ?
C30 C31 C36 118.8(5) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C37 120.4(6) . . ?
C31 C32 C37 120.5(6) . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.5(6) . . ?
C34 C35 Cs1 138.2(4) . . ?
C30 C35 Cs1 74.5(3) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
Cs1 C35 H35 61.2 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N2 121.7(5) . . ?
C39 C38 C43 117.9(5) . . ?
N2 C38 C43 120.3(5) . . ?
C39 C38 Cs2 116.8(3) . . ?
N2 C38 Cs2 62.9(2) . . ?
C43 C38 Cs2 88.3(3) . . ?
C40 C39 C38 121.9(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.5(5) . . ?
C41 C42 C45 119.7(5) . . ?
C43 C42 C45 120.8(5) . . ?
C38 C43 C42 120.1(5) . . ?
C38 C43 C44 120.2(5) . . ?
C42 C43 C44 119.7(5) . . ?
C38 C43 Cs2 69.1(3) . . ?
C42 C43 Cs2 128.2(3) . . ?
C44 C43 Cs2 75.8(3) . . ?
C43 C44 Cs2 80.2(3) . . ?
C43 C44 H44A 109.5 . . ?
Cs2 C44 H44A 53.6 . . ?
C43 C44 H44B 109.6 . . ?
Cs2 C44 H44B 163.1 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.3 . . ?
Cs2 C44 H44C 78.8 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N3 122.1(5) . . ?
C47 C46 C51 119.2(5) . . ?
N3 C46 C51 118.4(5) . . ?
C47 C46 Cs2 89.2(3) . . ?
N3 C46 Cs2 58.1(3) . . ?
C51 C46 Cs2 119.3(3) . . ?
C48 C47 C46 121.1(5) . . ?
C48 C47 Cs2 130.3(4) . . ?
C46 C47 Cs2 69.2(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
Cs2 C47 H47 72.8 . . ?
C49 C48 C47 119.3(6) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.4(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C51 119.6(5) . . ?
C49 C50 C52 120.4(6) . . ?
C51 C50 C52 120.0(6) . . ?
C50 C51 C46 119.3(5) . . ?
C50 C51 C53 121.0(5) . . ?
C46 C51 C53 119.7(5) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N4 123.0(5) . . ?
C55 C54 C59 117.5(5) . . ?
N4 C54 C59 119.4(4) . . ?
C55 C54 Cs1 119.1(3) . . ?
N4 C54 Cs1 61.7(2) . . ?
C59 C54 Cs1 87.3(3) . . ?
C56 C55 C54 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 120.3(5) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 C60 119.8(5) . . ?
C59 C58 C60 120.2(5) . . ?
C58 C59 C54 120.2(5) . . ?
C58 C59 C61 120.5(5) . . ?
C54 C59 C61 119.2(5) . . ?
C58 C59 Cs1 126.7(3) . . ?
C54 C59 Cs1 69.7(3) . . ?
C61 C59 Cs1 77.0(3) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 Cs1 78.8(3) . . ?
C59 C61 H61A 109.4 . . ?
Cs1 C61 H61A 170.2 . . ?
C59 C61 H61B 109.1 . . ?
Cs1 C61 H61B 61.8 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.9 . . ?
Cs1 C61 H61C 71.4 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63A C62A H62A 109.9 . . ?
C63A C62A H62B 108.9 . . ?
H62A C62A H62B 109.5 . . ?
C63A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A C62A 118.8(4) . . ?
C68A C63A C62A 121.1(4) . . ?
C64A C63A Cs1 79.2(3) . . ?
C68A C63A Cs1 80.3(3) . . ?
C62A C63A Cs1 108.3(5) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A Cs1 80.8(2) . . ?
C63A C64A Cs1 78.2(3) . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
Cs1 C64A H64A 111.3 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A Cs1 80.5(3) . . ?
C64A C65A Cs1 76.8(2) . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
Cs1 C65A H65A 113.2 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A Cs1 77.4(3) . . ?
C67A C66A Cs1 78.5(3) . . ?
C65A C66A H66A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
Cs1 C66A H66A 114.7 . . ?
C65A C66A H62F 124.5 . . ?
C67A C66A H62F 107.7 . . ?
Cs1 C66A H62F 86.6 . . ?
H66A C66A H62F 29.5 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A Cs1 79.4(3) . . ?
C68A C67A Cs1 76.9(2) . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
Cs1 C67A H67A 114.2 . . ?
C66A C67A H62E 81.4 . . ?
C68A C67A H62E 154.6 . . ?
Cs1 C67A H62E 95.6 . . ?
H67A C67A H62E 41.1 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A Cs1 80.9(2) . . ?
C63A C68A Cs1 77.2(3) . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
Cs1 C68A H68A 112.3 . . ?
C63B C62B H62D 112.6 . . ?
C63B C62B H62E 105.0 . . ?
H62D C62B H62E 109.5 . . ?
C63B C62B H62F 110.7 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C64B C63B C68B 120.0 . . ?
C64B C63B C62B 120.5(6) . . ?
C68B C63B C62B 118.7(6) . . ?
C64B C63B Cs1 76.7(8) . . ?
C68B C63B Cs1 86.3(7) . . ?
C62B C63B Cs1 98.6(14) . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B Cs1 80.5(8) . . ?
C65B C64B Cs1 84.2(8) . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
Cs1 C64B H64B 105.4 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B Cs1 86.4(7) . . ?
C64B C65B Cs1 73.4(7) . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
Cs1 C65B H65B 110.5 . . ?
C67B C66B C65B 120.0 . . ?
C67B C66B Cs1 81.3(7) . . ?
C65B C66B Cs1 72.2(7) . . ?
C67B C66B H62A 140.7 . . ?
C65B C66B H62A 93.9 . . ?
Cs1 C66B H62A 92.1 . . ?
C67B C66B H62B 71.0 . . ?
C65B C66B H62B 167.3 . . ?
Cs1 C66B H62B 105.1 . . ?
H62A C66B H62B 73.6 . . ?
C67B C66B H62C 112.7 . . ?
C65B C66B H62C 107.4 . . ?
Cs1 C66B H62C 162.1 . . ?
H62A C66B H62C 70.0 . . ?
H62B C66B H62C 71.1 . . ?
C67B C66B H66B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
Cs1 C66B H66B 117.2 . . ?
H62A C66B H66B 32.6 . . ?
H62B C66B H66B 49.4 . . ?
H62C C66B H66B 46.7 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B Cs1 74.3(7) . . ?
C66B C67B Cs1 77.7(7) . . ?
C68B C67B H62B 170.3 . . ?
C66B C67B H62B 52.3 . . ?
Cs1 C67B H62B 97.3 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
Cs1 C67B H67B 118.9 . . ?
H62B C67B H67B 68.0 . . ?
C67B C68B C63B 120.0 . . ?
C67B C68B Cs1 84.6(7) . . ?
C63B C68B Cs1 71.8(7) . . ?
C67B C68B H68B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
Cs1 C68B H68B 114.0 . . ?
C70A C69A H69A 110.8 . . ?
C70A C69A H69B 109.2 . . ?
H69A C69A H69B 109.5 . . ?
C70A C69A H69C 108.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C71A C70A C75A 120.0 . . ?
C71A C70A C69A 119.0(4) . . ?
C75A C70A C69A 120.9(4) . . ?
C71A C70A Cs2 78.7(3) . . ?
C75A C70A Cs2 82.9(3) . . ?
C69A C70A Cs2 105.6(6) . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A Cs2 78.4(3) . . ?
C72A C71A Cs2 83.0(3) . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
Cs2 C71A H71A 108.8 . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A Cs2 74.5(3) . . ?
C73A C72A Cs2 83.1(3) . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
Cs2 C72A H72A 112.8 . . ?
C71A C72A H69E 141.6 . . ?
C73A C72A H69E 98.3 . . ?
Cs2 C72A H69E 116.1 . . ?
H72A C72A H69E 21.9 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A Cs2 79.1(3) . . ?
C72A C73A Cs2 75.1(3) . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
Cs2 C73A H73A 116.6 . . ?
C74A C73A H69F 150.5 . . ?
C72A C73A H69F 88.9 . . ?
Cs2 C73A H69F 105.5 . . ?
H73A C73A H69F 31.6 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A Cs2 79.3(3) . . ?
C75A C74A Cs2 74.9(3) . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
Cs2 C74A H74A 116.5 . . ?
C74A C75A C70A 120.0 . . ?
C74A C75A Cs2 83.2(3) . . ?
C70A C75A Cs2 74.6(3) . . ?
C74A C75A H75A 120.0 . . ?
C70A C75A H75A 120.0 . . ?
Cs2 C75A H75A 112.6 . . ?
C70B C69B Cs2 61.8(8) . . ?
C70B C69B H69D 110.2 . . ?
Cs2 C69B H69D 48.7 . . ?
C70B C69B H69E 108.7 . . ?
Cs2 C69B H69E 128.9 . . ?
H69D C69B H69E 109.5 . . ?
C70B C69B H69F 109.5 . . ?
Cs2 C69B H69F 121.1 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C71B C70B C75B 120.0 . . ?
C71B C70B C69B 118.9(5) . . ?
C75B C70B C69B 119.8(5) . . ?
C71B C70B Cs2 83.3(5) . . ?
C75B C70B Cs2 80.6(5) . . ?
C69B C70B Cs2 95.2(10) . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B Cs2 73.4(5) . . ?
C72B C71B Cs2 85.9(5) . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
Cs2 C71B H71B 110.9 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B Cs2 81.3(5) . . ?
C71B C72B Cs2 71.9(4) . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
Cs2 C72B H72B 117.5 . . ?
C72B C73B C74B 120.0 . . ?
C72B C73B Cs2 77.0(5) . . ?
C74B C73B Cs2 74.4(5) . . ?
C72B C73B H73B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
Cs2 C73B H73B 119.5 . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B Cs2 71.6(5) . . ?
C73B C74B Cs2 83.8(5) . . ?
C75B C74B H74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
Cs2 C74B H74B 115.1 . . ?
C74B C75B C70B 120.0 . . ?
C74B C75B Cs2 85.8(5) . . ?
C70B C75B Cs2 75.9(5) . . ?
C74B C75B H75B 120.0 . . ?
C70B C75B H75B 120.0 . . ?
Cs2 C75B H75B 108.4 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 117.6(7) . . ?
C78 C77 C76 121.6(7) . . ?
C82 C77 C76 120.8(7) . . ?
C77 C78 C79 121.1(6) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 H78 119.4 . . ?
C80 C79 C78 119.7(7) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C79 C80 C81 120.0(7) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.5(7) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C77 121.0(7) . . ?
C81 C82 H82 119.5 . . ?
C77 C82 H82 119.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 117.4(6) . . ?
C85 C84 C83 120.7(7) . . ?
C89 C84 C83 121.9(7) . . ?
C86 C85 C84 120.7(6) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C87 C86 C85 122.1(7) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C86 C87 C88 119.1(7) . . ?
C86 C87 H87 120.4 . . ?
C88 C87 H87 120.4 . . ?
C87 C88 C89 121.7(6) . . ?
C87 C88 H88 119.1 . . ?
C89 C88 H88 119.1 . . ?
C88 C89 C84 118.9(7) . . ?
C88 C89 H89 120.5 . . ?
C84 C89 H89 120.5 . . ?
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
Cs1 N4 3.003(4) . ?
Cs1 N1 3.144(4) . ?
Cs1 O1 3.170(3) . ?
Cs1 C1 3.300(5) . ?
Cs1 C25 3.374(5) . ?
Cs1 C54 3.403(5) . ?
Cs1 C64B 3.49(2) . ?
Cs1 C2 3.513(5) . ?
Cs1 C63A 3.538(8) . ?
Cs1 C63B 3.54(2) . ?
Cs1 C64A 3.550(8) . ?
Cs1 C68A 3.576(8) . ?
Cs1 H61B 3.2527 . ?
Cs1 H61C 3.4159 . ?
Cs2 N2 3.041(4) . ?
Cs2 N3 3.061(4) . ?
Cs2 O1 3.130(3) . ?
Cs2 C70B 3.374(15) . ?
Cs2 C13 3.381(5) . ?
Cs2 C38 3.414(5) . ?
Cs2 C75B 3.432(17) . ?
Cs2 C28 3.462(5) . ?
Cs2 C71B 3.497(15) . ?
Cs2 C70A 3.498(10) . ?
Cs2 C71A 3.501(10) . ?
Cs2 C46 3.560(5) . ?
Cs2 H44A 3.1145 . ?
Cs2 H69D 3.2515 . ?
O1 C13 1.398(5) . ?
O1 C1 1.398(6) . ?
N1 C25 1.313(6) . ?
N1 C30 1.409(6) . ?
N2 C26 1.317(6) . ?
N2 C38 1.408(6) . ?
N3 C28 1.312(6) . ?
N3 C46 1.405(6) . ?
N4 C29 1.298(6) . ?
N4 C54 1.413(6) . ?
C1 C6 1.392(7) . ?
C1 C2 1.401(6) . ?
C2 C3 1.389(7) . ?
C2 C24 1.480(7) . ?
C3 C4 1.406(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C4 C14 1.530(7) . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.530(7) . ?
C7 C8 1.521(7) . ?
C7 C18 1.542(8) . ?
C7 C19 1.548(8) . ?
C8 C13 1.393(6) . ?
C8 C9 1.399(7) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 C20 1.534(7) . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(7) . ?
C12 C27 1.497(7) . ?
C14 C16 1.517(8) . ?
C14 C15 1.529(8) . ?
C14 C17 1.535(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.526(8) . ?
C20 C22 1.531(8) . ?
C20 C21 1.533(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.399(7) . ?
C24 C25 1.418(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.410(7) . ?
C27 C28 1.411(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.393(7) . ?
C30 C31 1.409(7) . ?
C31 C32 1.401(8) . ?
C31 C36 1.504(8) . ?
C32 C33 1.380(9) . ?
C32 C37 1.524(8) . ?
C33 C34 1.373(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.397(7) . ?
C38 C43 1.408(7) . ?
C39 C40 1.373(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.412(7) . ?
C42 C45 1.505(8) . ?
C43 C44 1.513(7) . ?
C44 H44A 0.9801 . ?
C44 H44B 0.9801 . ?
C44 H44C 0.9801 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.402(7) . ?
C46 C51 1.414(7) . ?
C47 C48 1.385(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.397(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(8) . ?
C50 C52 1.514(8) . ?
C51 C53 1.499(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.412(7) . ?
C54 C59 1.415(7) . ?
C55 C56 1.376(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.403(7) . ?
C58 C60 1.508(8) . ?
C59 C61 1.511(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9801 . ?
C61 H61B 0.9801 . ?
C61 H61C 0.9801 . ?
C62A C63A 1.496(6) . ?
C62A H62A 0.9801 . ?
C62A H62B 0.9801 . ?
C62A H62C 0.9801 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A H62F 1.1882 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A H62E 1.4845 . ?
C68A H68A 0.9500 . ?
C62B C63B 1.494(7) . ?
C62B H62D 0.9801 . ?
C62B H62E 0.9801 . ?
C62B H62F 0.9801 . ?
C63B C64B 1.3900 . ?
C63B C68B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H62A 1.3563 . ?
C66B H62B 1.3163 . ?
C66B H62C 1.4314 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B H62B 1.5732 . ?
C67B H67B 0.9500 . ?
C68B H68B 0.9500 . ?
C69A C70A 1.491(6) . ?
C69A H69A 0.9801 . ?
C69A H69B 0.9801 . ?
C69A H69C 0.9801 . ?
C70A C71A 1.3900 . ?
C70A C75A 1.3900 . ?
C71A C72A 1.3900 . ?
C71A H71A 0.9500 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C72A H69E 1.5288 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A H69F 1.5834 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
C69B C70B 1.496(6) . ?
C69B H69D 0.9801 . ?
C69B H69E 0.9801 . ?
C69B H69F 0.9801 . ?
C70B C71B 1.3900 . ?
C70B C75B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
C76 C77 1.514(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.375(9) . ?
C77 C82 1.395(9) . ?
C78 C79 1.388(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.365(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.365(10) . ?
C80 H80 0.9500 . ?
C81 C82 1.363(10) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.476(10) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.397(9) . ?
C84 C89 1.412(9) . ?
C85 C86 1.348(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.339(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.364(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.373(9) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
