# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2022

 
data_220217li_lidz161479_tj_redo_0m_sq
 
_audit_creation_method            'SHELXL-2019/1'
_shelx_SHELXL_version_number      '2019/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C104 H120 F6 N8 O2 S4' 
_chemical_formula_weight          1756.31

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0137   0.0067
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0583   0.0400
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0241   0.0134
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.2925   0.4295
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0389   0.0241
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    17.222(4)
_cell_length_b                    59.388(13)
_cell_length_c                    19.162(5)
_cell_angle_alpha                 90
_cell_angle_beta                  98.290(12)
_cell_angle_gamma                 90
_cell_volume                      19394(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     193(2)
_cell_measurement_reflns_used     9793
_cell_measurement_theta_min       2.426
_cell_measurement_theta_max       50.888
_exptl_crystal_description        block

_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.203          
_exptl_crystal_F_000              7472
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.08
_exptl_absorpt_coefficient_mu     0.922
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       193(2)
_diffrn_radiation_wavelength      1.34139
_diffrn_radiation_type            GaK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             129142
_diffrn_reflns_av_unetI/netI      0.1129
_diffrn_reflns_av_R_equivalents   0.1461
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -68
_diffrn_reflns_limit_k_max        68
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.255
_diffrn_reflns_theta_max          51.249
_diffrn_reflns_theta_full         51.249
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              31826
_reflns_number_gt                 12958
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            fullcycle
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+220.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef        0.000098(14)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          31826
_refine_ls_number_parameters      2234
_refine_ls_number_restraints      1984
_refine_ls_R_factor_all           0.2766
_refine_ls_R_factor_gt            0.1929
_refine_ls_wR_factor_ref          0.4267
_refine_ls_wR_factor_gt           0.3973
_refine_ls_goodness_of_fit_ref    1.029
_refine_ls_restrained_S_all       1.073
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
F1_1 F 1.081640 0.246298 0.649258 0.127(3) Uani 1 1 d . U . . .
F2_1 F 0.193668 0.242906 -0.235886 0.107(3) Uani 1 1 d . U . . .
S1_1 S 0.709735 0.221159 0.285524 0.0710(8) Uani 1 1 d . U . . .
S2_1 S 0.551188 0.252099 0.125513 0.0696(8) Uani 1 1 d . U . . .
S3_1 S 0.317338 0.134579 -0.077213 0.0985(12) Uani 1 1 d . U . . .
S4_1 S 0.433057 0.080510 0.039676 0.1031(12) Uani 1 1 d . U . . .
F3_1 F 1.044497 0.202607 0.614777 0.144(4) Uani 1 1 d . U . . .
F5_1 F 0.566699 -0.042459 0.195366 0.164(4) Uani 1 1 d . U . . .
F6_1 F 0.478880 -0.069972 0.104957 0.166(4) Uani 1 1 d . U . . .
F7_1 F 0.265524 0.279611 -0.170766 0.112(3) Uani 1 1 d . U . . .
O1_1 O 0.832296 0.213229 0.396035 0.094(3) Uani 1 1 d . U . . .
O2_1 O 0.474163 0.037282 0.102581 0.144(4) Uani 1 1 d . U . . .
N6_1 N 0.802945 0.321898 0.361796 0.106(4) Uani 1 1 d . U . . .
N7_1 N 0.970378 0.316773 0.547670 0.116(4) Uani 1 1 d . U . . .
N8_1 N 0.575437 0.187394 0.160132 0.070(2) Uani 1 1 d . U . . .
N9_1 N 0.418583 0.231220 -0.004584 0.069(2) Uani 1 1 d . U . . .
N10_1 N 0.486384 0.140502 0.076123 0.085(3) Uani 1 1 d . U . . .
N11_1 N 0.339756 0.192485 -0.073651 0.076(2) Uani 1 1 d . U . . .
C12_1 C 0.586845 0.169374 0.279598 0.111(3) Uani 1 1 d . U . . .
H12_1 H 0.597732 0.184129 0.304215 0.133 Uiso 1 1 calc R U . . .
C1_1 C 0.912076 0.232727 0.482361 0.084(3) Uani 1 1 d . U . . .
C2_1 C 1.024610 0.241872 0.593976 0.100(3) Uani 1 1 d . U . . .
C3_1 C 0.947877 0.214498 0.520490 0.104(3) Uani 1 1 d . U . . .
H3_1 H 0.934826 0.199315 0.508362 0.125 Uiso 1 1 calc R U . . .
C4_1 C 0.851838 0.232360 0.420084 0.081(3) Uani 1 1 d . U . . .
C5_1 C 0.833025 0.255537 0.399938 0.072(3) Uani 1 1 d . U . . .
C6_1 C 0.882954 0.270496 0.449519 0.072(2) Uani 1 1 d . U . . .
C7_1 C 0.775922 0.260879 0.344103 0.072(3) Uani 1 1 d . U . . .
H7_1 H 0.770852 0.276784 0.340672 0.086 Uiso 1 1 calc R U . . .
C8_1 C 0.673596 0.263626 0.240613 0.063(2) Uani 1 1 d . U . . .
C9_1 C 0.624191 0.248127 0.199596 0.063(2) Uani 1 1 d . U . . .
C10_1 C 0.883708 0.293477 0.450125 0.080(3) Uani 1 1 d . U . . .
C11_1 C 0.839091 0.310638 0.398971 0.090(3) Uani 1 1 d . U . . .
N13_1 N 0.217049 0.018293 -0.156823 0.178(7) Uani 1 1 d . U . . .
N14_1 N 0.265593 -0.049726 -0.083675 0.182(6) Uani 1 1 d . U . . .
C15_1 C 0.537624 0.222552 0.119289 0.070(2) Uani 1 1 d . U . . .
C16_1 C 0.588189 0.210199 0.169279 0.066(2) Uani 1 1 d . U . . .
C17_1 C 0.927681 0.308527 0.502129 0.095(4) Uani 1 1 d . U . . .
C18_1 C 0.493223 0.206593 0.075766 0.071(2) Uani 1 1 d . U . . .
C19_1 C 0.514901 0.184020 0.102699 0.074(3) Uani 1 1 d . U . . .
C20_1 C 0.432490 0.210309 0.016345 0.069(2) Uani 1 1 d . U . . .
C21_1 C 0.394791 0.190341 -0.017527 0.073(3) Uani 1 1 d . U . . .
C22_1 C 0.417677 0.167808 0.007813 0.076(3) Uani 1 1 d . U . . .
C23_1 C 0.477335 0.164356 0.068249 0.076(3) Uani 1 1 d . U . . .
C24_1 C 0.620630 0.171950 0.209443 0.088(3) Uani 1 1 d . U . . .
H24A_1 H 0.675322 0.177470 0.219786 0.105 Uiso 1 1 calc R U . . .
H24B_1 H 0.621863 0.156981 0.186891 0.105 Uiso 1 1 calc R U . . .
C25_1 C 0.363778 0.233841 -0.063146 0.075(3) Uani 1 1 d . U . . .
C26_1 C 0.325012 0.214362 -0.097377 0.076(3) Uani 1 1 d . U . . .
C27_1 C 0.391091 0.146706 -0.015261 0.088(3) Uani 1 1 d . U . . .
C28_1 C 0.344448 0.106799 -0.045561 0.096(3) Uani 1 1 d . U . . .
C29_1 C 0.406901 0.107069 0.009851 0.091(3) Uani 1 1 d . U . . .
C30_1 C 0.431735 0.130534 0.024676 0.089(3) Uani 1 1 d . U . . .
C31_1 C 0.342055 0.255841 -0.086393 0.086(3) Uani 1 1 d . U . . .
H31_1 H 0.366344 0.268659 -0.062920 0.103 Uiso 1 1 calc R U . . .
C32_1 C 0.248329 0.239004 -0.176287 0.085(3) Uani 1 1 d . U . . .
C33_1 C 0.264204 0.217722 -0.156048 0.083(3) Uani 1 1 d . U . . .
H33_1 H 0.236490 0.205402 -0.179447 0.100 Uiso 1 1 calc R U . . .
C34_1 C 0.364394 0.067530 -0.021649 0.103(3) Uani 1 1 d . U . . .
C35_1 C 0.315669 0.084906 -0.064136 0.106(3) Uani 1 1 d . U . . .
C38_1 C 0.533804 0.124693 0.127740 0.099(3) Uani 1 1 d . U . . .
H38A_1 H 0.506020 0.110135 0.128943 0.119 Uiso 1 1 calc R U . . .
H38B_1 H 0.540315 0.131276 0.175694 0.119 Uiso 1 1 calc R U . . .
C39_1 C 0.619884 0.120656 0.103079 0.128(4) Uani 1 1 d D U . . .
H39_1 H 0.647667 0.135487 0.106459 0.154 Uiso 1 1 calc R U . . .
C41_1 C 0.349053 0.044580 -0.029354 0.107(4) Uani 1 1 d . U . . .
H41_1 H 0.306396 0.041691 -0.065515 0.129 Uiso 1 1 calc R U . . .
C42_1 C 0.379986 0.024678 0.002189 0.113(3) Uani 1 1 d . U . . .
C43_1 C 0.358115 0.000355 -0.012716 0.128(4) Uani 1 1 d . U . . .
C44_1 C 0.410085 -0.014979 0.034622 0.125(4) Uani 1 1 d . U . . .
C45_1 C 0.453305 -0.000535 0.081503 0.121(3) Uani 1 1 d . U . . .
C46_1 C 0.438491 0.024120 0.062789 0.118(4) Uani 1 1 d . U . . .
C47_1 C 0.300225 -0.006398 -0.070062 0.149(4) Uani 1 1 d . U . . .
C48_1 C 0.244353 0.005783 -0.121024 0.159(6) Uani 1 1 d . U . . .
C49_1 C 0.417926 -0.039141 0.046984 0.128(4) Uani 1 1 d . U . . .
H49_1 H 0.384955 -0.049623 0.019418 0.154 Uiso 1 1 calc R U . . .
C50_1 C 0.471689 -0.045723 0.097091 0.136(4) Uani 1 1 d . U . . .
C51_1 C 0.516836 -0.032427 0.142649 0.133(4) Uani 1 1 d . U . . .
C52_1 C 0.507513 -0.008681 0.135935 0.124(4) Uani 1 1 d . U . . .
H52_1 H 0.537632 0.001280 0.167895 0.149 Uiso 1 1 calc R U . . .
C53_1 C 0.273465 -0.029292 -0.080540 0.162(5) Uani 1 1 d . U . . .
C58_1 C 0.284282 0.258232 -0.144440 0.088(3) Uani 1 1 d . U . . .
C59_1 C 0.930252 0.255581 0.500181 0.082(3) Uani 1 1 d . U . . .
C60_1 C 0.986353 0.258753 0.560246 0.097(3) Uani 1 1 d . U . . .
H60_1 H 0.997095 0.273629 0.577164 0.117 Uiso 1 1 calc R U . . .
C61_1 C 1.004978 0.220300 0.578474 0.109(3) Uani 1 1 d . U . . .
C1A_1 C 0.670235 0.289148 0.229278 0.078(3) Uani 1 1 d D U . . .
H1AA_1 H 0.717072 0.296065 0.257128 0.093 Uiso 1 1 calc R U . . .
H1AB_1 H 0.672352 0.292359 0.178891 0.093 Uiso 1 1 calc R U . . .
C2A_1 C 0.597823 0.299937 0.249950 0.101(3) Uani 1 1 d D U . . .
H2AA_1 H 0.551056 0.291326 0.228824 0.121 Uiso 1 1 calc R U . . .
H2AB_1 H 0.592872 0.315436 0.230799 0.121 Uiso 1 1 calc R U . . .
C3A_1 C 0.599999 0.300797 0.328958 0.119(4) Uani 1 1 d D U . . .
H3AA_1 H 0.616320 0.285867 0.348894 0.142 Uiso 1 1 calc R U . . .
H3AB_1 H 0.640217 0.311869 0.348740 0.142 Uiso 1 1 calc R U . . .
C4A_1 C 0.522738 0.307076 0.352105 0.128(4) Uani 1 1 d D U . . .
H4AA_1 H 0.530178 0.308212 0.404186 0.154 Uiso 1 1 calc R U . . .
H4AB_1 H 0.484475 0.294860 0.338320 0.154 Uiso 1 1 calc R U . . .
C5A_1 C 0.487856 0.329604 0.320425 0.143(5) Uani 1 1 d D U . . .
H5AA_1 H 0.489144 0.329493 0.268942 0.171 Uiso 1 1 calc R U . . .
H5AB_1 H 0.432204 0.330540 0.327741 0.171 Uiso 1 1 calc R U . . .
C6A_1 C 0.530346 0.350400 0.351689 0.161(5) Uani 1 1 d D U . . .
H6AA_1 H 0.584828 0.350254 0.340826 0.193 Uiso 1 1 calc R U . . .
H6AB_1 H 0.532784 0.350044 0.403611 0.193 Uiso 1 1 calc R U . . .
C7A_1 C 0.489215 0.372543 0.322650 0.176(5) Uani 1 1 d D U . . .
H7AA_1 H 0.431563 0.370638 0.317490 0.211 Uiso 1 1 calc R U . . .
H7AB_1 H 0.504086 0.385004 0.356246 0.211 Uiso 1 1 calc R U . . .
C8A_1 C 0.513511 0.378285 0.251340 0.191(6) Uani 1 1 d D U . . .
H8AA_1 H 0.488963 0.367727 0.214667 0.230 Uiso 1 1 calc R U . . .
H8AB_1 H 0.571226 0.377358 0.253691 0.230 Uiso 1 1 calc R U . . .
C9A_1 C 0.484567 0.402762 0.234149 0.211(6) Uani 1 1 d D U . . .
H9AA_1 H 0.427221 0.403778 0.234347 0.253 Uiso 1 1 calc R U . . .
H9AB_1 H 0.510940 0.413341 0.269878 0.253 Uiso 1 1 calc R U . . .
C10A_1 C 0.504396 0.408660 0.161574 0.232(7) Uani 1 1 d D U . . .
H10A_1 H 0.508852 0.394903 0.133245 0.279 Uiso 1 1 calc R U . . .
H10B_1 H 0.554344 0.417128 0.165391 0.279 Uiso 1 1 calc R U . . .
C11A_1 C 0.430844 0.424220 0.126322 0.308(11) Uani 1 1 d D U . . .
H11A_1 H 0.439111 0.428800 0.078814 0.462 Uiso 1 1 calc R U . . .
H11B_1 H 0.382055 0.415561 0.123538 0.462 Uiso 1 1 calc R U . . .
H11C_1 H 0.427237 0.437635 0.155464 0.462 Uiso 1 1 calc R U . . .
C1B_1 C 0.248878 0.080397 -0.122424 0.143(4) Uani 1 1 d D U . . .
H1BA_1 H 0.208017 0.092148 -0.123006 0.172 Uiso 1 1 calc R U . . .
H1BB_1 H 0.224872 0.065562 -0.115563 0.172 Uiso 1 1 calc R U . . .
C2B_1 C 0.283287 0.080694 -0.190779 0.198(6) Uani 1 1 d D U . . .
H2BA_1 H 0.333172 0.072152 -0.184379 0.237 Uiso 1 1 calc R U . . .
H2BB_1 H 0.295244 0.096434 -0.202518 0.237 Uiso 1 1 calc R U . . .
C3B_1 C 0.227857 0.070508 -0.251862 0.262(7) Uani 1 1 d D U . . .
H3BA_1 H 0.257009 0.067842 -0.292002 0.315 Uiso 1 1 calc R U . . .
H3BB_1 H 0.208762 0.055778 -0.237112 0.315 Uiso 1 1 calc R U . . .
C4B_1 C 0.158135 0.085631 -0.275751 0.316(8) Uani 1 1 d D U . . .
H4BA_1 H 0.176795 0.100721 -0.287711 0.379 Uiso 1 1 calc R U . . .
H4BB_1 H 0.126253 0.087384 -0.237038 0.379 Uiso 1 1 calc R U . . .
C5B_1 C 0.106688 0.075198 -0.341714 0.371(9) Uani 1 1 d D U . . .
H5BA_1 H 0.128157 0.079545 -0.385009 0.445 Uiso 1 1 calc R U . . .
H5BB_1 H 0.107712 0.058567 -0.338175 0.445 Uiso 1 1 calc R U . . .
C6B_1 C 0.022541 0.083597 -0.345915 0.424(9) Uani 1 1 d D U . . .
H6BA_1 H 0.020029 0.095388 -0.309787 0.509 Uiso 1 1 calc R U . . .
H6BB_1 H -0.011732 0.070996 -0.335699 0.509 Uiso 1 1 calc R U . . .
C7B_1 C -0.007629 0.093316 -0.419518 0.470(10) Uani 1 1 d D U . . .
H7BA_1 H -0.063204 0.097826 -0.421166 0.564 Uiso 1 1 calc R U . . .
H7BB_1 H 0.022955 0.106978 -0.427244 0.564 Uiso 1 1 calc R U . . .
C8B_1 C -0.001150 0.076509 -0.478748 0.504(11) Uani 1 1 d D U . . .
H8BA_1 H 0.053732 0.071259 -0.476333 0.605 Uiso 1 1 calc R U . . .
H8BB_1 H -0.016911 0.083770 -0.525134 0.605 Uiso 1 1 calc R U . . .
C9B_1 C -0.055971 0.056270 -0.469931 0.527(12) Uani 1 1 d D U . . .
H9BA_1 H -0.078267 0.057893 -0.425379 0.633 Uiso 1 1 calc R U . . .
H9BB_1 H -0.099908 0.056067 -0.509416 0.633 Uiso 1 1 calc R U . . .
C10B_1 C -0.009955 0.034126 -0.468884 0.538(13) Uani 1 1 d D U . . .
H10C_1 H -0.022038 0.024249 -0.430242 0.646 Uiso 1 1 calc R U . . .
H10D_1 H 0.047225 0.037052 -0.462389 0.646 Uiso 1 1 calc R U . . .
C11B_1 C -0.038307 0.022672 -0.544580 0.556(17) Uani 1 1 d D U . . .
H11D_1 H -0.010948 0.008310 -0.547535 0.834 Uiso 1 1 calc R U . . .
H11E_1 H -0.095023 0.020010 -0.550125 0.834 Uiso 1 1 calc R U . . .
H11F_1 H -0.026179 0.032736 -0.582078 0.834 Uiso 1 1 calc R U . . .
C13_1 C 0.634711 0.224457 0.216783 0.062(2) Uani 1 1 d . U . . .
C14_1 C 0.724974 0.251201 0.292857 0.065(2) Uani 1 1 d . U . . .
C1C_1 C 0.635571 0.151743 0.328648 0.137(4) Uani 1 1 d D U . . .
H1CA_1 H 0.612175 0.150245 0.372676 0.164 Uiso 1 1 calc R U . . .
H1CB_1 H 0.631622 0.136911 0.304819 0.164 Uiso 1 1 calc R U . . .
C2C_1 C 0.721008 0.157827 0.347320 0.169(5) Uani 1 1 d D U . . .
H2CA_1 H 0.725340 0.171590 0.376777 0.202 Uiso 1 1 calc R U . . .
H2CB_1 H 0.742724 0.161318 0.303453 0.202 Uiso 1 1 calc R U . . .
C3C_1 C 0.770143 0.139186 0.386961 0.205(6) Uani 1 1 d D U . . .
H3CA_1 H 0.766439 0.125375 0.357740 0.247 Uiso 1 1 calc R U . . .
H3CB_1 H 0.749214 0.135707 0.431221 0.247 Uiso 1 1 calc R U . . .
C4C_1 C 0.856640 0.146369 0.404319 0.239(7) Uani 1 1 d D U . . .
H4CA_1 H 0.860220 0.160777 0.430571 0.287 Uiso 1 1 calc R U . . .
H4CB_1 H 0.878975 0.148681 0.360062 0.287 Uiso 1 1 calc R U . . .
C5C_1 C 0.903813 0.128055 0.449198 0.278(7) Uani 1 1 d D U . . .
H5CA_1 H 0.896425 0.129810 0.499195 0.334 Uiso 1 1 calc R U . . .
H5CB_1 H 0.884136 0.112991 0.433110 0.334 Uiso 1 1 calc R U . . .
C6C_1 C 0.991448 0.129849 0.442853 0.310(8) Uani 1 1 d D U . . .
H6CA_1 H 1.020092 0.117011 0.467470 0.372 Uiso 1 1 calc R U . . .
H6CB_1 H 0.998631 0.129237 0.392552 0.372 Uiso 1 1 calc R U . . .
C7C_1 C 1.024627 0.152031 0.475455 0.333(9) Uani 1 1 d D U . . .
H7CA_1 H 0.990931 0.157733 0.509283 0.400 Uiso 1 1 calc R U . . .
H7CB_1 H 1.025913 0.163483 0.438096 0.400 Uiso 1 1 calc R U . . .
C8C_1 C 1.109076 0.147668 0.514074 0.382(13) Uani 1 1 d D U . . .
H8CA_1 H 1.131041 0.161731 0.535204 0.573 Uiso 1 1 calc R U . . .
H8CB_1 H 1.107260 0.136396 0.551155 0.573 Uiso 1 1 calc R U . . .
H8CC_1 H 1.142131 0.142128 0.480193 0.573 Uiso 1 1 calc R U . . .
C1D_1 C 0.499526 0.165922 0.276606 0.126(4) Uani 1 1 d D U . . .
H1DA_1 H 0.487112 0.150056 0.263621 0.151 Uiso 1 1 calc R U . . .
H1DB_1 H 0.472101 0.175525 0.238577 0.151 Uiso 1 1 calc R U . . .
C2D_1 C 0.467182 0.171118 0.344066 0.131(4) Uani 1 1 d D U . . .
H2DA_1 H 0.478856 0.187052 0.356663 0.158 Uiso 1 1 calc R U . . .
H2DB_1 H 0.495155 0.161684 0.382264 0.158 Uiso 1 1 calc R U . . .
C3D_1 C 0.378939 0.167280 0.341249 0.150(5) Uani 1 1 d D U . . .
H3DA_1 H 0.367092 0.151043 0.334627 0.180 Uiso 1 1 calc R U . . .
H3DB_1 H 0.350228 0.175530 0.300603 0.180 Uiso 1 1 calc R U . . .
C4D_1 C 0.351479 0.175483 0.409791 0.160(5) Uani 1 1 d D U . . .
H4DA_1 H 0.365907 0.191526 0.417339 0.192 Uiso 1 1 calc R U . . .
H4DB_1 H 0.378976 0.166781 0.450011 0.192 Uiso 1 1 calc R U . . .
C5D_1 C 0.261655 0.172871 0.408083 0.176(6) Uani 1 1 d D U . . .
H5DA_1 H 0.234732 0.178311 0.362032 0.211 Uiso 1 1 calc R U . . .
H5DB_1 H 0.249087 0.156694 0.411977 0.211 Uiso 1 1 calc R U . . .
C6D_1 C 0.229680 0.185811 0.467366 0.199(8) Uani 1 1 d D U . . .
H6DA_1 H 0.172873 0.183502 0.463447 0.298 Uiso 1 1 calc R U . . .
H6DB_1 H 0.255078 0.180272 0.513208 0.298 Uiso 1 1 calc R U . . .
H6DC_1 H 0.240712 0.201906 0.463223 0.298 Uiso 1 1 calc R U . . .
C1E_1 C 0.667578 0.104555 0.156978 0.141(4) Uani 1 1 d D U . . .
H1EA_1 H 0.713615 0.099254 0.136056 0.170 Uiso 1 1 calc R U . . .
H1EB_1 H 0.687846 0.113508 0.199282 0.170 Uiso 1 1 calc R U . . .
C2E_1 C 0.626681 0.084026 0.181379 0.164(5) Uani 1 1 d D U . . .
H2EA_1 H 0.609438 0.074262 0.140181 0.196 Uiso 1 1 calc R U . . .
H2EB_1 H 0.579255 0.088945 0.200879 0.196 Uiso 1 1 calc R U . . .
C3E_1 C 0.678678 0.070299 0.237294 0.181(5) Uani 1 1 d D U . . .
H3EA_1 H 0.685697 0.078650 0.282480 0.217 Uiso 1 1 calc R U . . .
H3EB_1 H 0.731031 0.068263 0.222595 0.217 Uiso 1 1 calc R U . . .
C4E_1 C 0.642596 0.047075 0.248176 0.201(6) Uani 1 1 d D U . . .
H4EA_1 H 0.632927 0.038976 0.202593 0.242 Uiso 1 1 calc R U . . .
H4EB_1 H 0.591666 0.049028 0.265679 0.242 Uiso 1 1 calc R U . . .
C5E_1 C 0.698472 0.033135 0.301730 0.221(6) Uani 1 1 d D U . . .
H5EA_1 H 0.749193 0.031180 0.283856 0.265 Uiso 1 1 calc R U . . .
H5EB_1 H 0.708624 0.041429 0.346942 0.265 Uiso 1 1 calc R U . . .
C6E_1 C 0.664206 0.009930 0.314625 0.244(7) Uani 1 1 d D U . . .
H6EA_1 H 0.610911 0.011739 0.327496 0.293 Uiso 1 1 calc R U . . .
H6EB_1 H 0.659877 0.000885 0.270839 0.293 Uiso 1 1 calc R U . . .
C7E_1 C 0.716597 -0.002373 0.373979 0.268(8) Uani 1 1 d D U . . .
H7EA_1 H 0.706001 0.003325 0.420234 0.321 Uiso 1 1 calc R U . . .
H7EB_1 H 0.772440 0.000540 0.370207 0.321 Uiso 1 1 calc R U . . .
C8E_1 C 0.700195 -0.028091 0.368889 0.311(12) Uani 1 1 d D U . . .
H8EA_1 H 0.733882 -0.035861 0.406989 0.466 Uiso 1 1 calc R U . . .
H8EB_1 H 0.645029 -0.030927 0.373195 0.466 Uiso 1 1 calc R U . . .
H8EC_1 H 0.711328 -0.033707 0.323272 0.466 Uiso 1 1 calc R U . . .
C1F_1 C 0.616680 0.113131 0.033845 0.149(5) Uani 1 1 d D U . . .
H1FA_1 H 0.573869 0.121287 0.004202 0.179 Uiso 1 1 calc R U . . .
H1FB_1 H 0.602543 0.096963 0.032408 0.179 Uiso 1 1 calc R U . . .
C2F_1 C 0.691265 0.115915 0.000998 0.163(5) Uani 1 1 d D U . . .
H2FA_1 H 0.735176 0.108355 0.031083 0.196 Uiso 1 1 calc R U . . .
H2FB_1 H 0.704122 0.132127 -0.001081 0.196 Uiso 1 1 calc R U . . .
C3F_1 C 0.682764 0.105999 -0.073141 0.185(6) Uani 1 1 d D U . . .
H3FA_1 H 0.630223 0.109974 -0.098224 0.222 Uiso 1 1 calc R U . . .
H3FB_1 H 0.685324 0.089384 -0.069307 0.222 Uiso 1 1 calc R U . . .
C4F_1 C 0.744634 0.113860 -0.117550 0.202(6) Uani 1 1 d D U . . .
H4FA_1 H 0.797656 0.112018 -0.090358 0.242 Uiso 1 1 calc R U . . .
H4FB_1 H 0.736730 0.130015 -0.129201 0.242 Uiso 1 1 calc R U . . .
C5F_1 C 0.738066 0.099810 -0.186650 0.222(7) Uani 1 1 d D U . . .
H5FA_1 H 0.759469 0.084559 -0.175342 0.267 Uiso 1 1 calc R U . . .
H5FB_1 H 0.681985 0.098166 -0.206390 0.267 Uiso 1 1 calc R U . . .
C6F_1 C 0.781371 0.110342 -0.241851 0.277(11) Uani 1 1 d D U . . .
H6FA_1 H 0.775273 0.100824 -0.284065 0.415 Uiso 1 1 calc R U . . .
H6FB_1 H 0.759671 0.125315 -0.254134 0.415 Uiso 1 1 calc R U . . .
H6FC_1 H 0.837190 0.111702 -0.223072 0.415 Uiso 1 1 calc R U . . .
F4_2 F -0.434629 0.249211 -0.596995 0.109(3) Uani 1 1 d . U . . .
F1_2 F 0.158833 -0.064141 0.040615 0.205(5) Uani 1 1 d . U . . .
F2_2 F 0.385294 0.289435 0.205292 0.110(3) Uani 1 1 d . U . . .
S1_2 S 0.188255 0.088055 0.061927 0.1015(12) Uani 1 1 d . U . . .
S2_2 S 0.311658 0.144746 0.157524 0.1023(13) Uani 1 1 d . U . . .
S3_2 S 0.100375 0.256562 -0.080835 0.0727(9) Uani 1 1 d . U . . .
S4_2 S -0.057309 0.224881 -0.239492 0.0697(8) Uani 1 1 d . U . . .
F3_2 F 0.064895 -0.039957 -0.051097 0.203(5) Uani 1 1 d . U . . .
F5_2 F -0.390641 0.206512 -0.569649 0.104(3) Uani 1 1 d . U . . .
F7_2 F 0.452842 0.254653 0.278876 0.100(2) Uani 1 1 d . U . . .
O1_2 O 0.143305 0.042639 0.017241 0.178(5) Uani 1 1 d . U . . .
O2_2 O -0.168388 0.217937 -0.358472 0.083(2) Uani 1 1 d . U . . .
N6_2 N 0.399678 0.032752 0.283504 0.197(7) Uani 1 1 d . U . . .
N7_2 N 0.356833 -0.037858 0.233191 0.174(6) Uani 1 1 d . U . . .
N8_2 N 0.146861 0.146571 -0.002466 0.074(2) Uani 1 1 d . U . . .
N9_2 N 0.299567 0.200959 0.132906 0.077(2) Uani 1 1 d . U . . .
N10_2 N 0.070475 0.191491 -0.104911 0.068(2) Uani 1 1 d . U . . .
N11_2 N 0.224822 0.238978 0.053707 0.074(2) Uani 1 1 d . U . . .
C12_2 C -0.195113 0.314229 -0.351681 0.085(3) Uani 1 1 d . U . . .
C1_2 C 0.169936 0.006056 0.049392 0.146(4) Uani 1 1 d . U . . .
C2_2 C 0.159101 -0.039969 0.043126 0.171(5) Uani 1 1 d . U . . .
C3_2 C 0.115894 -0.004168 -0.002063 0.162(5) Uani 1 1 d . U . . .
H3_2 H 0.082433 0.004652 -0.035124 0.194 Uiso 1 1 calc R U . . .
C4_2 C 0.181305 0.030862 0.062156 0.142(4) Uani 1 1 d . U . . .
C5_2 C 0.241509 0.033263 0.119419 0.133(4) Uani 1 1 d . U . . .
C6_2 C 0.267224 0.009870 0.145862 0.138(4) Uani 1 1 d . U . . .
C7_2 C 0.272360 0.053797 0.142867 0.127(4) Uani 1 1 d . U . . .
H7_2 H 0.313721 0.051623 0.180774 0.152 Uiso 1 1 calc R U . . .
C8_2 C 0.305658 0.095652 0.165242 0.123(4) Uani 1 1 d . U . . .
C9_2 C 0.280134 0.116384 0.136270 0.101(3) Uani 1 1 d . U . . .
C10_2 C 0.322575 0.004010 0.200076 0.147(4) Uani 1 1 d . U . . .
C11_2 C 0.368311 0.017314 0.251042 0.157(6) Uani 1 1 d . U . . .
N13_2 N -0.162402 0.325041 -0.309335 0.107(4) Uani 1 1 d . U . . .
N14_2 N -0.329842 0.321136 -0.492917 0.111(4) Uani 1 1 d . U . . .
C15_2 C 0.241072 0.154699 0.090093 0.085(3) Uani 1 1 d . U . . .
C16_2 C 0.197436 0.137296 0.052736 0.080(3) Uani 1 1 d . U . . .
C17_2 C 0.346720 -0.017636 0.223813 0.150(5) Uani 1 1 d . U . . .
C18_2 C 0.217088 0.175714 0.059077 0.075(3) Uani 1 1 d . U . . .
C19_2 C 0.158643 0.170533 -0.001708 0.070(2) Uani 1 1 d . U . . .
C20_2 C 0.242291 0.197763 0.077233 0.070(2) Uani 1 1 d . U . . .
C21_2 C 0.206643 0.217325 0.038477 0.070(2) Uani 1 1 d . U . . .
C22_2 C 0.150609 0.211805 -0.023167 0.067(2) Uani 1 1 d . U . . .
C23_2 C 0.127929 0.189143 -0.043744 0.069(2) Uani 1 1 d . U . . .
C24_2 C 0.100081 0.129679 -0.050981 0.082(3) Uani 1 1 d . U . . .
H24A_2 H 0.127061 0.114928 -0.045648 0.098 Uiso 1 1 calc R U . . .
H24B_2 H 0.099317 0.134640 -0.100398 0.098 Uiso 1 1 calc R U . . .
C25_2 C 0.318611 0.223354 0.148453 0.071(2) Uani 1 1 d . U . . .
C26_2 C 0.282838 0.242579 0.111274 0.073(3) Uani 1 1 d . U . . .
C27_2 C 0.107294 0.227111 -0.069654 0.066(2) Uani 1 1 d . U . . .
C28_2 C 0.027698 0.252044 -0.152275 0.064(2) Uani 1 1 d . U . . .
C29_2 C 0.010922 0.228729 -0.166548 0.064(2) Uani 1 1 d . U . . .
C30_2 C 0.061356 0.214379 -0.120079 0.068(2) Uani 1 1 d . U . . .
C31_2 C 0.373139 0.227789 0.208611 0.065(2) Uani 1 1 d . U . . .
H31_2 H 0.394119 0.215785 0.238267 0.078 Uiso 1 1 calc R U . . .
C32_2 C 0.360120 0.267945 0.187595 0.086(3) Uani 1 1 d . U . . .
C33_2 C 0.304067 0.265303 0.129785 0.081(3) Uani 1 1 d . U . . .
H33_2 H 0.280777 0.277776 0.103651 0.097 Uiso 1 1 calc R U . . .
C34_2 C -0.069396 0.254974 -0.248147 0.066(2) Uani 1 1 d . U . . .
C35_2 C 0.261846 0.077655 0.128154 0.117(3) Uani 1 1 d . U . . .
C38_2 C 0.025847 0.175813 -0.153768 0.082(3) Uani 1 1 d . U . . .
H38A_2 H -0.028390 0.181609 -0.165237 0.098 Uiso 1 1 calc R U . . .
H38B_2 H 0.022929 0.161214 -0.129341 0.098 Uiso 1 1 calc R U . . .
C39_2 C 0.058183 0.171514 -0.223252 0.089(3) Uani 1 1 d D U . . .
H39_2 H 0.058494 0.186345 -0.247922 0.107 Uiso 1 1 calc R U . . .
C41_2 C -0.124477 0.265100 -0.299280 0.067(3) Uani 1 1 d . U . . .
H41_2 H -0.123485 0.280953 -0.292592 0.080 Uiso 1 1 calc R U . . .
C42_2 C -0.179156 0.259750 -0.355579 0.067(2) Uani 1 1 d . U . . .
C43_2 C -0.228525 0.274904 -0.403000 0.074(3) Uani 1 1 d . U . . .
C44_2 C -0.280105 0.259266 -0.452699 0.071(2) Uani 1 1 d . U . . .
C45_2 C -0.259156 0.236891 -0.440412 0.069(2) Uani 1 1 d . U . . .
C46_2 C -0.194781 0.236458 -0.378129 0.070(3) Uani 1 1 d . U . . .
C47_2 C -0.234058 0.298299 -0.401353 0.079(3) Uani 1 1 d . U . . .
C49_2 C -0.343933 0.262615 -0.509243 0.080(3) Uani 1 1 d . U . . .
H49_2 H -0.364380 0.277310 -0.519177 0.096 Uiso 1 1 calc R U . . .
C50_2 C -0.373645 0.245609 -0.546712 0.083(3) Uani 1 1 d . U . . .
C51_2 C -0.352442 0.223180 -0.529707 0.078(3) Uani 1 1 d . U . . .
C52_2 C -0.293912 0.217898 -0.476600 0.074(3) Uani 1 1 d . U . . .
H52_2 H -0.278008 0.202877 -0.465026 0.089 Uiso 1 1 calc R U . . .
C53_2 C -0.288695 0.312262 -0.449603 0.090(3) Uani 1 1 d . U . . .
C55_2 C 0.014412 0.126594 -0.036750 0.095(3) Uani 1 1 d . U . . .
H55_2 H -0.011638 0.141342 -0.050002 0.113 Uiso 1 1 calc R U . . .
C58_2 C 0.396483 0.249990 0.224726 0.077(3) Uani 1 1 d . U . . .
C59_2 C 0.220280 -0.006645 0.097395 0.144(4) Uani 1 1 d . U . . .
C60_2 C 0.212898 -0.031312 0.090587 0.158(5) Uani 1 1 d . U . . .
H60_2 H 0.247123 -0.040870 0.120592 0.189 Uiso 1 1 calc R U . . .
C61_2 C 0.111969 -0.027672 -0.003994 0.173(5) Uani 1 1 d . U . . .
C1A_2 C 0.379368 0.091751 0.214165 0.161(5) Uani 1 1 d D U . . .
H1AA_2 H 0.419637 0.102653 0.203730 0.193 Uiso 1 1 calc R U . . .
H1AB_2 H 0.399013 0.076405 0.206617 0.193 Uiso 1 1 calc R U . . .
C2A_2 C 0.367095 0.094242 0.289528 0.199(6) Uani 1 1 d D U . . .
H2AA_2 H 0.332193 0.082141 0.302304 0.239 Uiso 1 1 calc R U . . .
H2AB_2 H 0.342138 0.108929 0.296518 0.239 Uiso 1 1 calc R U . . .
C3A_2 C 0.447378 0.092787 0.336283 0.241(6) Uani 1 1 d D U . . .
H3AA_2 H 0.466044 0.077004 0.337690 0.289 Uiso 1 1 calc R U . . .
H3AB_2 H 0.485769 0.102123 0.315448 0.289 Uiso 1 1 calc R U . . .
C4A_2 C 0.443149 0.100725 0.410307 0.289(7) Uani 1 1 d D U . . .
H4AA_2 H 0.406512 0.090992 0.431972 0.347 Uiso 1 1 calc R U . . .
H4AB_2 H 0.422528 0.116304 0.408886 0.347 Uiso 1 1 calc R U . . .
C5A_2 C 0.525704 0.100076 0.456296 0.322(8) Uani 1 1 d D U . . .
H5AA_2 H 0.550824 0.115001 0.454040 0.386 Uiso 1 1 calc R U . . .
H5AB_2 H 0.518816 0.097332 0.505993 0.386 Uiso 1 1 calc R U . . .
C6A_2 C 0.580229 0.082205 0.433905 0.349(9) Uani 1 1 d D U . . .
H6AA_2 H 0.590225 0.085266 0.385199 0.419 Uiso 1 1 calc R U . . .
H6AB_2 H 0.555179 0.067216 0.434529 0.419 Uiso 1 1 calc R U . . .
C7A_2 C 0.659230 0.082237 0.484895 0.382(9) Uani 1 1 d D U . . .
H7AA_2 H 0.703568 0.083418 0.457461 0.459 Uiso 1 1 calc R U . . .
H7AB_2 H 0.661184 0.095384 0.516864 0.459 Uiso 1 1 calc R U . . .
C8A_2 C 0.666488 0.060541 0.528011 0.414(10) Uani 1 1 d D U . . .
H8AA_2 H 0.640978 0.047863 0.499996 0.497 Uiso 1 1 calc R U . . .
H8AB_2 H 0.641741 0.062281 0.571233 0.497 Uiso 1 1 calc R U . . .
C9A_2 C 0.756367 0.056330 0.547093 0.437(11) Uani 1 1 d D U . . .
H9AA_2 H 0.777951 0.050265 0.505761 0.525 Uiso 1 1 calc R U . . .
H9AB_2 H 0.783760 0.070600 0.561591 0.525 Uiso 1 1 calc R U . . .
C10A_2 C 0.768026 0.039333 0.607905 0.453(12) Uani 1 1 d D U . . .
H10A_2 H 0.801648 0.026619 0.597347 0.544 Uiso 1 1 calc R U . . .
H10B_2 H 0.717172 0.033386 0.618167 0.544 Uiso 1 1 calc R U . . .
C11A_2 C 0.811147 0.054518 0.673120 0.490(16) Uani 1 1 d D U . . .
H11A_2 H 0.821635 0.045191 0.715623 0.735 Uiso 1 1 calc R U . . .
H11B_2 H 0.860744 0.060390 0.661143 0.735 Uiso 1 1 calc R U . . .
H11C_2 H 0.776978 0.067100 0.681788 0.735 Uiso 1 1 calc R U . . .
C1B_2 C -0.008312 0.293382 -0.193119 0.085(3) Uani 1 1 d D U . . .
H1BA_2 H -0.060835 0.300100 -0.207253 0.102 Uiso 1 1 calc R U . . .
H1BB_2 H 0.009609 0.297839 -0.143634 0.102 Uiso 1 1 calc R U . . .
C2B_2 C 0.047345 0.303236 -0.238890 0.098(3) Uani 1 1 d D U . . .
H2BA_2 H 0.028567 0.299526 -0.288842 0.118 Uiso 1 1 calc R U . . .
H2BB_2 H 0.099831 0.296362 -0.226050 0.118 Uiso 1 1 calc R U . . .
C3B_2 C 0.054206 0.328807 -0.230712 0.113(4) Uani 1 1 d D U . . .
H3BA_2 H 0.001812 0.335564 -0.245209 0.136 Uiso 1 1 calc R U . . .
H3BB_2 H 0.070281 0.332386 -0.180238 0.136 Uiso 1 1 calc R U . . .
C4B_2 C 0.111714 0.339586 -0.272910 0.122(4) Uani 1 1 d D U . . .
H4BA_2 H 0.100271 0.334408 -0.322435 0.146 Uiso 1 1 calc R U . . .
H4BB_2 H 0.165453 0.334591 -0.253893 0.146 Uiso 1 1 calc R U . . .
C5B_2 C 0.108417 0.365887 -0.271275 0.135(4) Uani 1 1 d D U . . .
H5BA_2 H 0.135288 0.371796 -0.309777 0.161 Uiso 1 1 calc R U . . .
H5BB_2 H 0.052798 0.370623 -0.281118 0.161 Uiso 1 1 calc R U . . .
C6B_2 C 0.144927 0.376554 -0.202951 0.150(5) Uani 1 1 d D U . . .
H6BA_2 H 0.200190 0.371557 -0.192083 0.179 Uiso 1 1 calc R U . . .
H6BB_2 H 0.116870 0.371211 -0.164488 0.179 Uiso 1 1 calc R U . . .
C7B_2 C 0.142679 0.402618 -0.204848 0.178(5) Uani 1 1 d D U . . .
H7BA_2 H 0.172965 0.408021 -0.241707 0.213 Uiso 1 1 calc R U . . .
H7BB_2 H 0.087681 0.407639 -0.217857 0.213 Uiso 1 1 calc R U . . .
C8B_2 C 0.176361 0.413180 -0.134275 0.206(6) Uani 1 1 d D U . . .
H8BA_2 H 0.230270 0.407629 -0.118655 0.247 Uiso 1 1 calc R U . . .
H8BB_2 H 0.143320 0.409425 -0.097688 0.247 Uiso 1 1 calc R U . . .
C9B_2 C 0.176801 0.439088 -0.147144 0.238(7) Uani 1 1 d D U . . .
H9BA_2 H 0.205181 0.442568 -0.187237 0.285 Uiso 1 1 calc R U . . .
H9BB_2 H 0.122359 0.444731 -0.158554 0.285 Uiso 1 1 calc R U . . .
C10B_2 C 0.217579 0.450372 -0.080035 0.265(8) Uani 1 1 d D U . . .
H10C_2 H 0.270056 0.443730 -0.065031 0.318 Uiso 1 1 calc R U . . .
H10D_2 H 0.185860 0.448911 -0.041100 0.318 Uiso 1 1 calc R U . . .
C11B_2 C 0.224679 0.476754 -0.103224 0.299(11) Uani 1 1 d D U . . .
H11D_2 H 0.250489 0.485445 -0.062960 0.449 Uiso 1 1 calc R U . . .
H11E_2 H 0.255685 0.477730 -0.142171 0.449 Uiso 1 1 calc R U . . .
H11F_2 H 0.172110 0.482872 -0.118416 0.449 Uiso 1 1 calc R U . . .
C13_2 C -0.016569 0.266980 -0.196269 0.070(2) Uani 1 1 d . U . . .
C14_2 C 0.218083 0.115537 0.079530 0.086(3) Uani 1 1 d . U . . .
C1C_2 C 0.000384 0.122569 0.034731 0.101(3) Uani 1 1 d D U . . .
H1CA_2 H 0.026783 0.134580 0.065213 0.121 Uiso 1 1 calc R U . . .
H1CB_2 H 0.025340 0.108100 0.050842 0.121 Uiso 1 1 calc R U . . .
C2C_2 C -0.084127 0.121738 0.045482 0.116(4) Uani 1 1 d D U . . .
H2CA_2 H -0.109339 0.108662 0.019323 0.139 Uiso 1 1 calc R U . . .
H2CB_2 H -0.110673 0.135497 0.024911 0.139 Uiso 1 1 calc R U . . .
C3C_2 C -0.097018 0.119927 0.122478 0.131(4) Uani 1 1 d D U . . .
H3CA_2 H -0.151792 0.124233 0.126249 0.157 Uiso 1 1 calc R U . . .
H3CB_2 H -0.061899 0.130724 0.150984 0.157 Uiso 1 1 calc R U . . .
C4C_2 C -0.081441 0.096168 0.153070 0.151(5) Uani 1 1 d D U . . .
H4CA_2 H -0.026596 0.091773 0.149954 0.181 Uiso 1 1 calc R U . . .
H4CB_2 H -0.116675 0.085265 0.125149 0.181 Uiso 1 1 calc R U . . .
C5C_2 C -0.095483 0.095466 0.230767 0.177(6) Uani 1 1 d D U . . .
H5CA_2 H -0.059196 0.106107 0.258709 0.212 Uiso 1 1 calc R U . . .
H5CB_2 H -0.149817 0.100383 0.233824 0.212 Uiso 1 1 calc R U . . .
C6C_2 C -0.082702 0.071654 0.262336 0.225(9) Uani 1 1 d D U . . .
H6CA_2 H -0.092097 0.071842 0.311570 0.338 Uiso 1 1 calc R U . . .
H6CB_2 H -0.119225 0.061130 0.235319 0.338 Uiso 1 1 calc R U . . .
H6CC_2 H -0.028657 0.066851 0.260190 0.338 Uiso 1 1 calc R U . . .
C1D_2 C -0.018730 0.109942 -0.098835 0.108(4) Uani 1 1 d D U . . .
H1DA_2 H -0.076493 0.109264 -0.101252 0.130 Uiso 1 1 calc R U . . .
H1DB_2 H -0.007450 0.116536 -0.143750 0.130 Uiso 1 1 calc R U . . .
C2D_2 C 0.012478 0.086091 -0.094049 0.121(4) Uani 1 1 d D U . . .
H2DA_2 H 0.003573 0.079549 -0.048348 0.145 Uiso 1 1 calc R U . . .
H2DB_2 H 0.069832 0.086510 -0.094721 0.145 Uiso 1 1 calc R U . . .
C3D_2 C -0.025287 0.070687 -0.153694 0.140(4) Uani 1 1 d D U . . .
H3DA_2 H -0.083014 0.071168 -0.155590 0.168 Uiso 1 1 calc R U . . .
H3DB_2 H -0.012600 0.076461 -0.199184 0.168 Uiso 1 1 calc R U . . .
C4D_2 C 0.002389 0.046232 -0.144453 0.167(5) Uani 1 1 d D U . . .
H4DA_2 H -0.007979 0.040797 -0.097834 0.201 Uiso 1 1 calc R U . . .
H4DB_2 H 0.059845 0.045782 -0.144502 0.201 Uiso 1 1 calc R U . . .
C5D_2 C -0.037012 0.030016 -0.201675 0.193(6) Uani 1 1 d D U . . .
H5DA_2 H -0.094613 0.031797 -0.205344 0.232 Uiso 1 1 calc R U . . .
H5DB_2 H -0.021681 0.034490 -0.247553 0.232 Uiso 1 1 calc R U . . .
C6D_2 C -0.016734 0.005117 -0.188871 0.220(6) Uani 1 1 d D U . . .
H6DA_2 H 0.037253 0.002366 -0.198939 0.264 Uiso 1 1 calc R U . . .
H6DB_2 H -0.017936 0.001538 -0.138579 0.264 Uiso 1 1 calc R U . . .
C7D_2 C -0.072854 -0.010392 -0.234258 0.249(8) Uani 1 1 d D U . . .
H7DA_2 H -0.059443 -0.010593 -0.282785 0.299 Uiso 1 1 calc R U . . .
H7DB_2 H -0.126984 -0.004537 -0.236549 0.299 Uiso 1 1 calc R U . . .
C8D_2 C -0.069286 -0.034979 -0.204320 0.315(12) Uani 1 1 d D U . . .
H8DA_2 H -0.106177 -0.044534 -0.234833 0.473 Uiso 1 1 calc R U . . .
H8DB_2 H -0.015977 -0.040917 -0.202803 0.473 Uiso 1 1 calc R U . . .
H8DC_2 H -0.083472 -0.034865 -0.156598 0.473 Uiso 1 1 calc R U . . .
C1E_2 C 0.142123 0.162159 -0.216270 0.094(3) Uani 1 1 d D U . . .
H1EA_2 H 0.173973 0.169654 -0.175712 0.113 Uiso 1 1 calc R U . . .
H1EB_2 H 0.140370 0.145909 -0.205075 0.113 Uiso 1 1 calc R U . . .
C2E_2 C 0.183706 0.164923 -0.280282 0.111(4) Uani 1 1 d D U . . .
H2EA_2 H 0.184619 0.181109 -0.292493 0.134 Uiso 1 1 calc R U . . .
H2EB_2 H 0.153247 0.156967 -0.320661 0.134 Uiso 1 1 calc R U . . .
C3E_2 C 0.267511 0.155998 -0.269833 0.136(4) Uani 1 1 d D U . . .
H3EA_2 H 0.268108 0.141073 -0.246751 0.163 Uiso 1 1 calc R U . . .
H3EB_2 H 0.300686 0.166239 -0.237404 0.163 Uiso 1 1 calc R U . . .
C4E_2 C 0.304146 0.153637 -0.337926 0.158(5) Uani 1 1 d D U . . .
H4EA_2 H 0.362049 0.153726 -0.326278 0.190 Uiso 1 1 calc R U . . .
H4EB_2 H 0.288526 0.166655 -0.369078 0.190 Uiso 1 1 calc R U . . .
C5E_2 C 0.277620 0.131612 -0.377201 0.177(6) Uani 1 1 d D U . . .
H5EA_2 H 0.286518 0.119033 -0.343083 0.212 Uiso 1 1 calc R U . . .
H5EB_2 H 0.220381 0.132581 -0.392910 0.212 Uiso 1 1 calc R U . . .
C6E_2 C 0.317242 0.125667 -0.441055 0.223(9) Uani 1 1 d D U . . .
H6EA_2 H 0.295804 0.111453 -0.461483 0.335 Uiso 1 1 calc R U . . .
H6EB_2 H 0.307498 0.137663 -0.476349 0.335 Uiso 1 1 calc R U . . .
H6EC_2 H 0.373872 0.124066 -0.426343 0.335 Uiso 1 1 calc R U . . .
C1F_2 C 0.002502 0.155789 -0.272004 0.102(4) Uani 1 1 d D U . . .
H1FA_2 H 0.025062 0.153430 -0.316124 0.123 Uiso 1 1 calc R U . . .
H1FB_2 H 0.001147 0.140969 -0.248557 0.123 Uiso 1 1 calc R U . . .
C2F_2 C -0.080816 0.164045 -0.291119 0.113(4) Uani 1 1 d D U . . .
H2FA_2 H -0.079779 0.179332 -0.311567 0.136 Uiso 1 1 calc R U . . .
H2FB_2 H -0.105275 0.165205 -0.247565 0.136 Uiso 1 1 calc R U . . .
C3F_2 C -0.131593 0.148828 -0.343589 0.132(4) Uani 1 1 d D U . . .
H3FA_2 H -0.129526 0.133250 -0.325018 0.158 Uiso 1 1 calc R U . . .
H3FB_2 H -0.109964 0.148676 -0.388733 0.158 Uiso 1 1 calc R U . . .
C4F_2 C -0.217244 0.156654 -0.357188 0.153(5) Uani 1 1 d D U . . .
H4FA_2 H -0.220393 0.171516 -0.380831 0.183 Uiso 1 1 calc R U . . .
H4FB_2 H -0.237690 0.158299 -0.311749 0.183 Uiso 1 1 calc R U . . .
C5F_2 C -0.267515 0.139438 -0.403986 0.188(6) Uani 1 1 d D U . . .
H5FA_2 H -0.235418 0.133117 -0.438175 0.226 Uiso 1 1 calc R U . . .
H5FB_2 H -0.280799 0.126904 -0.373759 0.226 Uiso 1 1 calc R U . . .
C6F_2 C -0.342940 0.148588 -0.444504 0.222(7) Uani 1 1 d D U . . .
H6FA_2 H -0.329838 0.158517 -0.482636 0.267 Uiso 1 1 calc R U . . .
H6FB_2 H -0.374313 0.135861 -0.466867 0.267 Uiso 1 1 calc R U . . .
C7F_2 C -0.392198 0.161617 -0.399679 0.245(8) Uani 1 1 d D U . . .
H7FA_2 H -0.363180 0.175167 -0.380437 0.294 Uiso 1 1 calc R U . . .
H7FB_2 H -0.402800 0.152176 -0.359530 0.294 Uiso 1 1 calc R U . . .
C8F_2 C -0.471433 0.168836 -0.444082 0.293(11) Uani 1 1 d D U . . .
H8FA_2 H -0.502742 0.177286 -0.414163 0.439 Uiso 1 1 calc R U . . .
H8FB_2 H -0.460880 0.178355 -0.483421 0.439 Uiso 1 1 calc R U . . .
H8FC_2 H -0.500438 0.155401 -0.462548 0.439 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
F1_1 C2_1 1.3623 . ?
F2_1 C32_1 1.3907 . ?
S1_1 C13_1 1.7182 . ?
S1_1 C14_1 1.8059 . ?
S2_1 C9_1 1.7711 . ?
S2_1 C15_1 1.7720 . ?
S3_1 C27_1 1.7625 . ?
S3_1 C28_1 1.7961 . ?
S4_1 C29_1 1.7156 . ?
S4_1 C34_1 1.7242 . ?
F3_1 C61_1 1.3837 . ?
F5_1 C51_1 1.3648 . ?
F6_1 C50_1 1.4514 . ?
F7_1 C58_1 1.3870 . ?
O1_1 C4_1 1.2537 . ?
O2_1 C46_1 1.1978 . ?
N6_1 C11_1 1.1019 . ?
N7_1 C17_1 1.1649 . ?
N8_1 C16_1 1.3792 . ?
N8_1 C19_1 1.4168 . ?
N8_1 C24_1 1.4587 . ?
N9_1 C20_1 1.3163 . ?
N9_1 C25_1 1.3671 . ?
N10_1 C30_1 1.3930 . ?
N10_1 C23_1 1.4308 . ?
N10_1 C38_1 1.5145 . ?
N11_1 C21_1 1.3331 . ?
N11_1 C26_1 1.3878 . ?
C12_1 C1D_1 1.5106 . ?
C12_1 C24_1 1.5475 . ?
C12_1 C1C_1 1.5673 . ?
C1_1 C3_1 1.3986 . ?
C1_1 C59_1 1.4233 . ?
C1_1 C4_1 1.4642 . ?
C2_1 C60_1 1.3169 . ?
C2_1 C61_1 1.3472 . ?
C3_1 C61_1 1.4161 . ?
C4_1 C5_1 1.4534 . ?
C5_1 C7_1 1.3817 . ?
C5_1 C6_1 1.4818 . ?
C6_1 C10_1 1.3649 . ?
C6_1 C59_1 1.4706 . ?
C7_1 C14_1 1.3476 . ?
C8_1 C9_1 1.4128 . ?
C8_1 C14_1 1.4402 . ?
C8_1 C1A_1 1.5311 . ?
C9_1 C13_1 1.4492 . ?
C10_1 C17_1 1.4655 . ?
C10_1 C11_1 1.5404 . ?
N13_1 C48_1 1.0727 . ?
N14_1 C53_1 1.2216 . ?
C15_1 C16_1 1.4049 . ?
C15_1 C18_1 1.4123 . ?
C16_1 C13_1 1.4061 . ?
C18_1 C20_1 1.4477 . ?
C18_1 C19_1 1.4654 . ?
C19_1 C23_1 1.4474 . ?
C20_1 C21_1 1.4586 . ?
C21_1 C22_1 1.4583 . ?
C22_1 C27_1 1.3847 . ?
C22_1 C23_1 1.4477 . ?
C25_1 C31_1 1.4133 . ?
C25_1 C26_1 1.4450 . ?
C26_1 C33_1 1.4356 . ?
C27_1 C30_1 1.3578 . ?
C28_1 C29_1 1.3983 . ?
C28_1 C35_1 1.4184 . ?
C29_1 C30_1 1.4733 . ?
C31_1 C58_1 1.3886 . ?
C32_1 C33_1 1.3387 . ?
C32_1 C58_1 1.3967 . ?
C34_1 C41_1 1.3921 . ?
C34_1 C35_1 1.4949 . ?
C35_1 C1B_1 1.5073 . ?
C38_1 C39_1 1.6372 . ?
C39_1 C1F_1 1.3935 . ?
C39_1 C1E_1 1.5528 . ?
C41_1 C42_1 1.3976 . ?
C42_1 C46_1 1.4239 . ?
C42_1 C43_1 1.5096 . ?
C43_1 C47_1 1.4305 . ?
C43_1 C44_1 1.4897 . ?
C44_1 C45_1 1.3799 . ?
C44_1 C49_1 1.4574 . ?
C45_1 C52_1 1.3830 . ?
C45_1 C46_1 1.5203 . ?
C47_1 C53_1 1.4404 . ?
C47_1 C48_1 1.4601 . ?
C49_1 C50_1 1.2945 . ?
C50_1 C51_1 1.3396 . ?
C51_1 C52_1 1.4231 . ?
C59_1 C60_1 1.4047 . ?
C1A_1 C2A_1 1.5050 . ?
C2A_1 C3A_1 1.5099 . ?
C3A_1 C4A_1 1.5088 . ?
C4A_1 C5A_1 1.5538 . ?
C5A_1 C6A_1 1.5144 . ?
C6A_1 C7A_1 1.5579 . ?
C7A_1 C8A_1 1.5243 . ?
C8A_1 C9A_1 1.5565 . ?
C9A_1 C10A_1 1.5200 . ?
C10A_1 C11A_1 1.6334 . ?
C1B_1 C2B_1 1.5136 . ?
C2B_1 C3B_1 1.5248 . ?
C3B_1 C4B_1 1.5164 . ?
C4B_1 C5B_1 1.5632 . ?
C5B_1 C6B_1 1.5237 . ?
C6B_1 C7B_1 1.5431 . ?
C7B_1 C8B_1 1.5276 . ?
C8B_1 C9B_1 1.5526 . ?
C9B_1 C10B_1 1.5340 . ?
C10B_1 C11B_1 1.6127 . ?
C1C_1 C2C_1 1.5072 . ?
C2C_1 C3C_1 1.5275 . ?
C3C_1 C4C_1 1.5391 . ?
C4C_1 C5C_1 1.5431 . ?
C5C_1 C6C_1 1.5352 . ?
C6C_1 C7C_1 1.5327 . ?
C7C_1 C8C_1 1.5555 . ?
C1D_1 C2D_1 1.5114 . ?
C2D_1 C3D_1 1.5300 . ?
C3D_1 C4D_1 1.5379 . ?
C4D_1 C5D_1 1.5504 . ?
C5D_1 C6D_1 1.5378 . ?
C1E_1 C2E_1 1.5153 . ?
C2E_1 C3E_1 1.5290 . ?
C3E_1 C4E_1 1.5392 . ?
C4E_1 C5E_1 1.5426 . ?
C5E_1 C6E_1 1.5331 . ?
C6E_1 C7E_1 1.5315 . ?
C7E_1 C8E_1 1.5537 . ?
C1F_1 C2F_1 1.5188 . ?
C2F_1 C3F_1 1.5253 . ?
C3F_1 C4F_1 1.5294 . ?
C4F_1 C5F_1 1.5554 . ?
C5F_1 C6F_1 1.5145 . ?
F4_2 C50_2 1.3362 . ?
F1_2 C2_2 1.4363 . ?
F2_2 C32_2 1.3745 . ?
S1_2 C14_2 1.7296 . ?
S1_2 C35_2 1.7704 . ?
S2_2 C15_2 1.7447 . ?
S2_2 C9_2 1.7983 . ?
S3_2 C28_2 1.7374 . ?
S3_2 C27_2 1.7640 . ?
S4_2 C29_2 1.7068 . ?
S4_2 C34_2 1.8041 . ?
F3_2 C61_2 1.3391 . ?
F5_2 C51_2 1.3613 . ?
F7_2 C58_2 1.3435 . ?
O1_2 C4_2 1.2230 . ?
O2_2 C46_2 1.2284 . ?
N6_2 C11_2 1.1927 . ?
N7_2 C17_2 1.2231 . ?
N8_2 C16_2 1.3840 . ?
N8_2 C19_2 1.4372 . ?
N8_2 C24_2 1.5178 . ?
N9_2 C20_2 1.3578 . ?
N9_2 C25_2 1.3918 . ?
N10_2 C30_2 1.3941 . ?
N10_2 C23_2 1.4276 . ?
N10_2 C38_2 1.4583 . ?
N11_2 C21_2 1.3455 . ?
N11_2 C26_2 1.3939 . ?
C12_2 N13_2 1.1208 . ?
C12_2 C47_2 1.4376 . ?
C1_2 C59_2 1.3917 . ?
C1_2 C3_2 1.3937 . ?
C1_2 C4_2 1.5015 . ?
C2_2 C60_2 1.3065 . ?
C2_2 C61_2 1.3402 . ?
C3_2 C61_2 1.3977 . ?
C4_2 C5_2 1.4040 . ?
C5_2 C7_2 1.3793 . ?
C5_2 C6_2 1.5226 . ?
C6_2 C10_2 1.3504 . ?
C6_2 C59_2 1.5039 . ?
C7_2 C35_2 1.4509 . ?
C8_2 C9_2 1.3953 . ?
C8_2 C35_2 1.4360 . ?
C8_2 C1A_2 1.4835 . ?
C9_2 C14_2 1.4113 . ?
C10_2 C11_2 1.4059 . ?
C10_2 C17_2 1.4063 . ?
N14_2 C53_2 1.1398 . ?
C15_2 C16_2 1.4108 . ?
C15_2 C18_2 1.4180 . ?
C16_2 C14_2 1.4168 . ?
C18_2 C20_2 1.4073 . ?
C18_2 C19_2 1.4582 . ?
C19_2 C23_2 1.4238 . ?
C20_2 C21_2 1.4651 . ?
C21_2 C22_2 1.4510 . ?
C22_2 C27_2 1.4088 . ?
C22_2 C23_2 1.4405 . ?
C24_2 C55_2 1.5494 . ?
C25_2 C31_2 1.4028 . ?
C25_2 C26_2 1.4367 . ?
C26_2 C33_2 1.4294 . ?
C27_2 C30_2 1.3823 . ?
C28_2 C13_2 1.3760 . ?
C28_2 C29_2 1.4327 . ?
C29_2 C30_2 1.4320 . ?
C31_2 C58_2 1.3998 . ?
C32_2 C33_2 1.3694 . ?
C32_2 C58_2 1.3809 . ?
C34_2 C41_2 1.3977 . ?
C34_2 C13_2 1.4365 . ?
C38_2 C39_2 1.5369 . ?
C39_2 C1E_2 1.5364 . ?
C39_2 C1F_2 1.5512 . ?
C41_2 C42_2 1.3633 . ?
C42_2 C43_2 1.4614 . ?
C42_2 C46_2 1.4625 . ?
C43_2 C47_2 1.3933 . ?
C43_2 C44_2 1.5214 . ?
C44_2 C45_2 1.3881 . ?
C44_2 C49_2 1.4417 . ?
C45_2 C52_2 1.4113 . ?
C45_2 C46_2 1.5075 . ?
C47_2 C53_2 1.4755 . ?
C49_2 C50_2 1.3005 . ?
C50_2 C51_2 1.4069 . ?
C51_2 C52_2 1.3617 . ?
C55_2 C1C_2 1.4447 . ?
C55_2 C1D_2 1.5885 . ?
C59_2 C60_2 1.4746 . ?
C1A_2 C2A_2 1.4967 . ?
C2A_2 C3A_2 1.5377 . ?
C3A_2 C4A_2 1.5065 . ?
C4A_2 C5A_2 1.5615 . ?
C5A_2 C6A_2 1.5194 . ?
C6A_2 C7A_2 1.5564 . ?
C7A_2 C8A_2 1.5260 . ?
C8A_2 C9A_2 1.5585 . ?
C9A_2 C10A_2 1.5329 . ?
C10A_2 C11A_2 1.6306 . ?
C1B_2 C2B_2 1.5076 . ?
C1B_2 C13_2 1.5748 . ?
C2B_2 C3B_2 1.5295 . ?
C3B_2 C4B_2 1.5085 . ?
C4B_2 C5B_2 1.5635 . ?
C5B_2 C6B_2 1.5078 . ?
C6B_2 C7B_2 1.5487 . ?
C7B_2 C8B_2 1.5273 . ?
C8B_2 C9B_2 1.5584 . ?
C9B_2 C10B_2 1.5283 . ?
C10B_2 C11B_2 1.6379 . ?
C1C_2 C2C_2 1.4999 . ?
C2C_2 C3C_2 1.5272 . ?
C3C_2 C4C_2 1.5366 . ?
C4C_2 C5C_2 1.5430 . ?
C5C_2 C6C_2 1.5414 . ?
C1D_2 C2D_2 1.5131 . ?
C2D_2 C3D_2 1.5336 . ?
C3D_2 C4D_2 1.5308 . ?
C4D_2 C5D_2 1.5413 . ?
C5D_2 C6D_2 1.5310 . ?
C6D_2 C7D_2 1.5154 . ?
C7D_2 C8D_2 1.5668 . ?
C1E_2 C2E_2 1.5158 . ?
C2E_2 C3E_2 1.5234 . ?
C3E_2 C4E_2 1.5355 . ?
C4E_2 C5E_2 1.5450 . ?
C5E_2 C6E_2 1.5259 . ?
C1F_2 C2F_2 1.5106 . ?
C2F_2 C3F_2 1.5293 . ?
C3F_2 C4F_2 1.5326 . ?
C4F_2 C5F_2 1.5412 . ?
C5F_2 C6F_2 1.5148 . ?
C6F_2 C7F_2 1.5054 . ?
C7F_2 C8F_2 1.5605 . ?
 
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
C13_1 S1_1 C14_1 91.8 . . ?
C9_1 S2_1 C15_1 89.6 . . ?
C27_1 S3_1 C28_1 91.2 . . ?
C29_1 S4_1 C34_1 93.6 . . ?
C16_1 N8_1 C19_1 108.9 . . ?
C16_1 N8_1 C24_1 118.3 . . ?
C19_1 N8_1 C24_1 132.7 . . ?
C20_1 N9_1 C25_1 115.5 . . ?
C30_1 N10_1 C23_1 107.1 . . ?
C30_1 N10_1 C38_1 116.4 . . ?
C23_1 N10_1 C38_1 136.3 . . ?
C21_1 N11_1 C26_1 115.4 . . ?
C1D_1 C12_1 C24_1 118.5 . . ?
C1D_1 C12_1 C1C_1 112.1 . . ?
C24_1 C12_1 C1C_1 110.6 . . ?
C3_1 C1_1 C59_1 123.2 . . ?
C3_1 C1_1 C4_1 128.4 . . ?
C59_1 C1_1 C4_1 108.4 . . ?
C60_1 C2_1 C61_1 121.6 . . ?
C60_1 C2_1 F1_1 119.2 . . ?
C61_1 C2_1 F1_1 119.0 . . ?
C1_1 C3_1 C61_1 115.2 . . ?
O1_1 C4_1 C5_1 136.3 . . ?
O1_1 C4_1 C1_1 115.7 . . ?
C5_1 C4_1 C1_1 107.9 . . ?
C7_1 C5_1 C4_1 122.0 . . ?
C7_1 C5_1 C6_1 129.9 . . ?
C4_1 C5_1 C6_1 108.1 . . ?
C10_1 C6_1 C59_1 126.4 . . ?
C10_1 C6_1 C5_1 127.5 . . ?
C59_1 C6_1 C5_1 106.1 . . ?
C14_1 C7_1 C5_1 141.5 . . ?
C9_1 C8_1 C14_1 108.3 . . ?
C9_1 C8_1 C1A_1 124.0 . . ?
C14_1 C8_1 C1A_1 127.8 . . ?
C8_1 C9_1 C13_1 117.4 . . ?
C8_1 C9_1 S2_1 131.3 . . ?
C13_1 C9_1 S2_1 111.2 . . ?
C6_1 C10_1 C17_1 128.2 . . ?
C6_1 C10_1 C11_1 130.8 . . ?
C17_1 C10_1 C11_1 101.0 . . ?
N6_1 C11_1 C10_1 175.1 . . ?
C16_1 C15_1 C18_1 106.4 . . ?
C16_1 C15_1 S2_1 114.1 . . ?
C18_1 C15_1 S2_1 139.4 . . ?
N8_1 C16_1 C15_1 110.8 . . ?
N8_1 C16_1 C13_1 137.7 . . ?
C15_1 C16_1 C13_1 111.5 . . ?
N7_1 C17_1 C10_1 167.0 . . ?
C15_1 C18_1 C20_1 129.1 . . ?
C15_1 C18_1 C19_1 108.5 . . ?
C20_1 C18_1 C19_1 122.3 . . ?
N8_1 C19_1 C23_1 134.3 . . ?
N8_1 C19_1 C18_1 105.4 . . ?
C23_1 C19_1 C18_1 120.2 . . ?
N9_1 C20_1 C18_1 117.6 . . ?
N9_1 C20_1 C21_1 125.6 . . ?
C18_1 C20_1 C21_1 116.8 . . ?
N11_1 C21_1 C22_1 118.9 . . ?
N11_1 C21_1 C20_1 120.0 . . ?
C22_1 C21_1 C20_1 121.1 . . ?
C27_1 C22_1 C23_1 106.9 . . ?
C27_1 C22_1 C21_1 131.5 . . ?
C23_1 C22_1 C21_1 121.5 . . ?
N10_1 C23_1 C19_1 135.7 . . ?
N10_1 C23_1 C22_1 106.2 . . ?
C19_1 C23_1 C22_1 118.0 . . ?
N8_1 C24_1 C12_1 113.1 . . ?
N9_1 C25_1 C31_1 118.9 . . ?
N9_1 C25_1 C26_1 120.0 . . ?
C31_1 C25_1 C26_1 120.9 . . ?
N11_1 C26_1 C33_1 117.7 . . ?
N11_1 C26_1 C25_1 123.4 . . ?
C33_1 C26_1 C25_1 118.8 . . ?
C30_1 C27_1 C22_1 109.9 . . ?
C30_1 C27_1 S3_1 110.7 . . ?
C22_1 C27_1 S3_1 139.3 . . ?
C29_1 C28_1 C35_1 113.8 . . ?
C29_1 C28_1 S3_1 112.3 . . ?
C35_1 C28_1 S3_1 133.9 . . ?
C28_1 C29_1 C30_1 109.1 . . ?
C28_1 C29_1 S4_1 112.3 . . ?
C30_1 C29_1 S4_1 138.6 . . ?
C27_1 C30_1 N10_1 109.8 . . ?
C27_1 C30_1 C29_1 116.7 . . ?
N10_1 C30_1 C29_1 133.3 . . ?
C58_1 C31_1 C25_1 118.3 . . ?
C33_1 C32_1 F2_1 118.8 . . ?
C33_1 C32_1 C58_1 125.9 . . ?
F2_1 C32_1 C58_1 115.3 . . ?
C32_1 C33_1 C26_1 117.0 . . ?
C41_1 C34_1 C35_1 122.3 . . ?
C41_1 C34_1 S4_1 127.7 . . ?
C35_1 C34_1 S4_1 109.8 . . ?
C28_1 C35_1 C34_1 110.3 . . ?
C28_1 C35_1 C1B_1 123.4 . . ?
C34_1 C35_1 C1B_1 126.1 . . ?
N10_1 C38_1 C39_1 109.1 . . ?
C1F_1 C39_1 C1E_1 112.4 . . ?
C1F_1 C39_1 C38_1 114.1 . . ?
C1E_1 C39_1 C38_1 108.2 . . ?
C34_1 C41_1 C42_1 136.7 . . ?
C41_1 C42_1 C46_1 123.6 . . ?
C41_1 C42_1 C43_1 131.2 . . ?
C46_1 C42_1 C43_1 105.1 . . ?
C47_1 C43_1 C44_1 126.0 . . ?
C47_1 C43_1 C42_1 122.7 . . ?
C44_1 C43_1 C42_1 111.0 . . ?
C45_1 C44_1 C49_1 118.5 . . ?
C45_1 C44_1 C43_1 103.7 . . ?
C49_1 C44_1 C43_1 137.2 . . ?
C44_1 C45_1 C52_1 121.0 . . ?
C44_1 C45_1 C46_1 112.9 . . ?
C52_1 C45_1 C46_1 125.9 . . ?
O2_1 C46_1 C42_1 137.9 . . ?
O2_1 C46_1 C45_1 115.2 . . ?
C42_1 C46_1 C45_1 106.8 . . ?
C43_1 C47_1 C53_1 123.0 . . ?
C43_1 C47_1 C48_1 133.9 . . ?
C53_1 C47_1 C48_1 102.0 . . ?
N13_1 C48_1 C47_1 163.1 . . ?
C50_1 C49_1 C44_1 117.2 . . ?
C49_1 C50_1 C51_1 126.2 . . ?
C49_1 C50_1 F6_1 114.7 . . ?
C51_1 C50_1 F6_1 119.0 . . ?
C50_1 C51_1 F5_1 118.0 . . ?
C50_1 C51_1 C52_1 118.5 . . ?
F5_1 C51_1 C52_1 123.4 . . ?
C45_1 C52_1 C51_1 118.0 . . ?
N14_1 C53_1 C47_1 167.3 . . ?
F7_1 C58_1 C31_1 119.2 . . ?
F7_1 C58_1 C32_1 121.6 . . ?
C31_1 C58_1 C32_1 119.2 . . ?
C60_1 C59_1 C1_1 115.2 . . ?
C60_1 C59_1 C6_1 135.3 . . ?
C1_1 C59_1 C6_1 109.5 . . ?
C2_1 C60_1 C59_1 122.4 . . ?
C2_1 C61_1 F3_1 121.4 . . ?
C2_1 C61_1 C3_1 121.9 . . ?
F3_1 C61_1 C3_1 116.4 . . ?
C2A_1 C1A_1 C8_1 113.6 . . ?
C1A_1 C2A_1 C3A_1 112.1 . . ?
C4A_1 C3A_1 C2A_1 114.1 . . ?
C3A_1 C4A_1 C5A_1 113.9 . . ?
C6A_1 C5A_1 C4A_1 114.2 . . ?
C5A_1 C6A_1 C7A_1 112.2 . . ?
C8A_1 C7A_1 C6A_1 109.9 . . ?
C7A_1 C8A_1 C9A_1 106.1 . . ?
C10A_1 C9A_1 C8A_1 107.5 . . ?
C9A_1 C10A_1 C11A_1 104.2 . . ?
C35_1 C1B_1 C2B_1 106.7 . . ?
C1B_1 C2B_1 C3B_1 112.3 . . ?
C4B_1 C3B_1 C2B_1 112.2 . . ?
C3B_1 C4B_1 C5B_1 109.9 . . ?
C6B_1 C5B_1 C4B_1 109.7 . . ?
C5B_1 C6B_1 C7B_1 111.3 . . ?
C8B_1 C7B_1 C6B_1 112.6 . . ?
C7B_1 C8B_1 C9B_1 108.3 . . ?
C10B_1 C9B_1 C8B_1 110.1 . . ?
C9B_1 C10B_1 C11B_1 105.1 . . ?
C16_1 C13_1 C9_1 113.3 . . ?
C16_1 C13_1 S1_1 136.3 . . ?
C9_1 C13_1 S1_1 109.9 . . ?
C7_1 C14_1 C8_1 123.9 . . ?
C7_1 C14_1 S1_1 123.4 . . ?
C8_1 C14_1 S1_1 112.6 . . ?
C2C_1 C1C_1 C12_1 113.7 . . ?
C1C_1 C2C_1 C3C_1 113.3 . . ?
C2C_1 C3C_1 C4C_1 110.9 . . ?
C3C_1 C4C_1 C5C_1 109.9 . . ?
C6C_1 C5C_1 C4C_1 110.6 . . ?
C7C_1 C6C_1 C5C_1 109.9 . . ?
C6C_1 C7C_1 C8C_1 108.6 . . ?
C12_1 C1D_1 C2D_1 115.3 . . ?
C1D_1 C2D_1 C3D_1 115.2 . . ?
C2D_1 C3D_1 C4D_1 110.4 . . ?
C3D_1 C4D_1 C5D_1 112.3 . . ?
C6D_1 C5D_1 C4D_1 113.4 . . ?
C2E_1 C1E_1 C39_1 118.4 . . ?
C1E_1 C2E_1 C3E_1 113.2 . . ?
C2E_1 C3E_1 C4E_1 111.4 . . ?
C3E_1 C4E_1 C5E_1 110.2 . . ?
C6E_1 C5E_1 C4E_1 111.8 . . ?
C7E_1 C6E_1 C5E_1 110.4 . . ?
C6E_1 C7E_1 C8E_1 109.9 . . ?
C39_1 C1F_1 C2F_1 116.1 . . ?
C1F_1 C2F_1 C3F_1 111.8 . . ?
C2F_1 C3F_1 C4F_1 114.8 . . ?
C3F_1 C4F_1 C5F_1 109.8 . . ?
C6F_1 C5F_1 C4F_1 113.0 . . ?
C14_2 S1_2 C35_2 91.6 . . ?
C15_2 S2_2 C9_2 89.7 . . ?
C28_2 S3_2 C27_2 88.3 . . ?
C29_2 S4_2 C34_2 90.0 . . ?
C16_2 N8_2 C19_2 108.3 . . ?
C16_2 N8_2 C24_2 115.2 . . ?
C19_2 N8_2 C24_2 136.2 . . ?
C20_2 N9_2 C25_2 115.1 . . ?
C30_2 N10_2 C23_2 108.1 . . ?
C30_2 N10_2 C38_2 117.1 . . ?
C23_2 N10_2 C38_2 134.7 . . ?
C21_2 N11_2 C26_2 115.9 . . ?
N13_2 C12_2 C47_2 173.8 . . ?
C59_2 C1_2 C3_2 121.4 . . ?
C59_2 C1_2 C4_2 111.7 . . ?
C3_2 C1_2 C4_2 126.9 . . ?
C60_2 C2_2 C61_2 123.7 . . ?
C60_2 C2_2 F1_2 114.5 . . ?
C61_2 C2_2 F1_2 121.6 . . ?
C1_2 C3_2 C61_2 118.6 . . ?
O1_2 C4_2 C5_2 138.7 . . ?
O1_2 C4_2 C1_2 113.7 . . ?
C5_2 C4_2 C1_2 106.9 . . ?
C7_2 C5_2 C4_2 123.4 . . ?
C7_2 C5_2 C6_2 128.2 . . ?
C4_2 C5_2 C6_2 108.3 . . ?
C10_2 C6_2 C59_2 124.3 . . ?
C10_2 C6_2 C5_2 129.1 . . ?
C59_2 C6_2 C5_2 106.6 . . ?
C5_2 C7_2 C35_2 140.2 . . ?
C9_2 C8_2 C35_2 110.3 . . ?
C9_2 C8_2 C1A_2 125.5 . . ?
C35_2 C8_2 C1A_2 122.5 . . ?
C8_2 C9_2 C14_2 115.8 . . ?
C8_2 C9_2 S2_2 132.0 . . ?
C14_2 C9_2 S2_2 112.2 . . ?
C6_2 C10_2 C11_2 130.7 . . ?
C6_2 C10_2 C17_2 128.9 . . ?
C11_2 C10_2 C17_2 100.3 . . ?
N6_2 C11_2 C10_2 163.9 . . ?
C16_2 C15_2 C18_2 109.3 . . ?
C16_2 C15_2 S2_2 113.0 . . ?
C18_2 C15_2 S2_2 137.6 . . ?
N8_2 C16_2 C15_2 109.1 . . ?
N8_2 C16_2 C14_2 137.5 . . ?
C15_2 C16_2 C14_2 113.4 . . ?
N7_2 C17_2 C10_2 167.0 . . ?
C20_2 C18_2 C15_2 130.9 . . ?
C20_2 C18_2 C19_2 123.1 . . ?
C15_2 C18_2 C19_2 106.0 . . ?
C23_2 C19_2 N8_2 136.3 . . ?
C23_2 C19_2 C18_2 116.5 . . ?
N8_2 C19_2 C18_2 107.3 . . ?
N9_2 C20_2 C18_2 119.2 . . ?
N9_2 C20_2 C21_2 119.4 . . ?
C18_2 C20_2 C21_2 121.4 . . ?
N11_2 C21_2 C22_2 119.9 . . ?
N11_2 C21_2 C20_2 125.5 . . ?
C22_2 C21_2 C20_2 114.5 . . ?
C27_2 C22_2 C23_2 109.4 . . ?
C27_2 C22_2 C21_2 126.8 . . ?
C23_2 C22_2 C21_2 123.8 . . ?
C19_2 C23_2 N10_2 134.2 . . ?
C19_2 C23_2 C22_2 120.4 . . ?
N10_2 C23_2 C22_2 105.2 . . ?
N8_2 C24_2 C55_2 113.9 . . ?
N9_2 C25_2 C31_2 117.7 . . ?
N9_2 C25_2 C26_2 125.6 . . ?
C31_2 C25_2 C26_2 116.5 . . ?
N11_2 C26_2 C33_2 118.0 . . ?
N11_2 C26_2 C25_2 118.5 . . ?
C33_2 C26_2 C25_2 123.4 . . ?
C30_2 C27_2 C22_2 106.7 . . ?
C30_2 C27_2 S3_2 115.8 . . ?
C22_2 C27_2 S3_2 137.5 . . ?
C13_2 C28_2 C29_2 115.3 . . ?
C13_2 C28_2 S3_2 131.0 . . ?
C29_2 C28_2 S3_2 113.7 . . ?
C30_2 C29_2 C28_2 111.6 . . ?
C30_2 C29_2 S4_2 135.5 . . ?
C28_2 C29_2 S4_2 112.4 . . ?
C27_2 C30_2 N10_2 110.6 . . ?
C27_2 C30_2 C29_2 110.1 . . ?
N10_2 C30_2 C29_2 138.6 . . ?
C58_2 C31_2 C25_2 119.7 . . ?
C33_2 C32_2 F2_2 117.8 . . ?
C33_2 C32_2 C58_2 122.9 . . ?
F2_2 C32_2 C58_2 119.1 . . ?
C32_2 C33_2 C26_2 115.7 . . ?
C41_2 C34_2 C13_2 124.7 . . ?
C41_2 C34_2 S4_2 123.3 . . ?
C13_2 C34_2 S4_2 112.0 . . ?
C8_2 C35_2 C7_2 126.1 . . ?
C8_2 C35_2 S1_2 111.5 . . ?
C7_2 C35_2 S1_2 122.4 . . ?
N10_2 C38_2 C39_2 116.0 . . ?
C1E_2 C39_2 C38_2 116.0 . . ?
C1E_2 C39_2 C1F_2 109.1 . . ?
C38_2 C39_2 C1F_2 110.6 . . ?
C42_2 C41_2 C34_2 140.9 . . ?
C41_2 C42_2 C43_2 128.5 . . ?
C41_2 C42_2 C46_2 122.1 . . ?
C43_2 C42_2 C46_2 109.4 . . ?
C47_2 C43_2 C42_2 129.5 . . ?
C47_2 C43_2 C44_2 126.0 . . ?
C42_2 C43_2 C44_2 104.4 . . ?
C45_2 C44_2 C49_2 114.3 . . ?
C45_2 C44_2 C43_2 111.4 . . ?
C49_2 C44_2 C43_2 134.4 . . ?
C44_2 C45_2 C52_2 126.9 . . ?
C44_2 C45_2 C46_2 107.1 . . ?
C52_2 C45_2 C46_2 125.9 . . ?
O2_2 C46_2 C42_2 135.4 . . ?
O2_2 C46_2 C45_2 117.1 . . ?
C42_2 C46_2 C45_2 107.5 . . ?
C43_2 C47_2 C12_2 130.1 . . ?
C43_2 C47_2 C53_2 125.9 . . ?
C12_2 C47_2 C53_2 103.9 . . ?
C50_2 C49_2 C44_2 120.3 . . ?
C49_2 C50_2 F4_2 118.7 . . ?
C49_2 C50_2 C51_2 122.6 . . ?
F4_2 C50_2 C51_2 118.0 . . ?
F5_2 C51_2 C52_2 119.9 . . ?
F5_2 C51_2 C50_2 118.0 . . ?
C52_2 C51_2 C50_2 122.0 . . ?
C51_2 C52_2 C45_2 113.5 . . ?
N14_2 C53_2 C47_2 171.7 . . ?
C1C_2 C55_2 C24_2 118.7 . . ?
C1C_2 C55_2 C1D_2 121.1 . . ?
C24_2 C55_2 C1D_2 101.0 . . ?
F7_2 C58_2 C32_2 117.5 . . ?
F7_2 C58_2 C31_2 121.1 . . ?
C32_2 C58_2 C31_2 121.3 . . ?
C1_2 C59_2 C60_2 116.3 . . ?
C1_2 C59_2 C6_2 106.4 . . ?
C60_2 C59_2 C6_2 137.3 . . ?
C2_2 C60_2 C59_2 119.7 . . ?
F3_2 C61_2 C2_2 114.0 . . ?
F3_2 C61_2 C3_2 125.7 . . ?
C2_2 C61_2 C3_2 120.3 . . ?
C8_2 C1A_2 C2A_2 111.5 . . ?
C1A_2 C2A_2 C3A_2 108.4 . . ?
C4A_2 C3A_2 C2A_2 111.7 . . ?
C3A_2 C4A_2 C5A_2 111.1 . . ?
C6A_2 C5A_2 C4A_2 114.0 . . ?
C5A_2 C6A_2 C7A_2 110.0 . . ?
C8A_2 C7A_2 C6A_2 109.6 . . ?
C7A_2 C8A_2 C9A_2 105.3 . . ?
C10A_2 C9A_2 C8A_2 107.5 . . ?
C9A_2 C10A_2 C11A_2 102.3 . . ?
C2B_2 C1B_2 C13_2 115.2 . . ?
C1B_2 C2B_2 C3B_2 111.8 . . ?
C4B_2 C3B_2 C2B_2 114.4 . . ?
C3B_2 C4B_2 C5B_2 112.6 . . ?
C6B_2 C5B_2 C4B_2 115.2 . . ?
C5B_2 C6B_2 C7B_2 113.2 . . ?
C8B_2 C7B_2 C6B_2 112.6 . . ?
C7B_2 C8B_2 C9B_2 106.0 . . ?
C10B_2 C9B_2 C8B_2 108.2 . . ?
C9B_2 C10B_2 C11B_2 103.6 . . ?
C28_2 C13_2 C34_2 110.1 . . ?
C28_2 C13_2 C1B_2 125.4 . . ?
C34_2 C13_2 C1B_2 124.4 . . ?
C9_2 C14_2 C16_2 111.7 . . ?
C9_2 C14_2 S1_2 110.8 . . ?
C16_2 C14_2 S1_2 137.6 . . ?
C55_2 C1C_2 C2C_2 115.7 . . ?
C1C_2 C2C_2 C3C_2 114.5 . . ?
C2C_2 C3C_2 C4C_2 113.1 . . ?
C3C_2 C4C_2 C5C_2 110.5 . . ?
C6C_2 C5C_2 C4C_2 111.7 . . ?
C2D_2 C1D_2 C55_2 116.8 . . ?
C1D_2 C2D_2 C3D_2 113.9 . . ?
C4D_2 C3D_2 C2D_2 112.8 . . ?
C3D_2 C4D_2 C5D_2 114.4 . . ?
C6D_2 C5D_2 C4D_2 115.0 . . ?
C7D_2 C6D_2 C5D_2 112.5 . . ?
C6D_2 C7D_2 C8D_2 111.6 . . ?
C2E_2 C1E_2 C39_2 116.0 . . ?
C1E_2 C2E_2 C3E_2 113.9 . . ?
C2E_2 C3E_2 C4E_2 114.7 . . ?
C3E_2 C4E_2 C5E_2 111.2 . . ?
C6E_2 C5E_2 C4E_2 116.8 . . ?
C2F_2 C1F_2 C39_2 115.7 . . ?
C1F_2 C2F_2 C3F_2 113.6 . . ?
C2F_2 C3F_2 C4F_2 112.2 . . ?
C3F_2 C4F_2 C5F_2 110.1 . . ?
C6F_2 C5F_2 C4F_2 115.4 . . ?
C7F_2 C6F_2 C5F_2 113.8 . . ?
C6F_2 C7F_2 C8F_2 110.5 . . ?
 
_refine_diff_density_max    0.933
_refine_diff_density_min   -0.752
_refine_diff_density_rms    0.106




