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data_3TBA_C60_InBrPc_Br_C6H4Cl2_100_K

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 In Br, 0.5(C120), 3(C16 H36 N), C6 H4 Cl2, Br'
_chemical_formula_sum            'C146 H128 Br2 Cl2 In N11'
_chemical_formula_weight         2382.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9670(13)
_cell_length_b                   17.4625(14)
_cell_length_c                   39.938(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3410(10)
_cell_angle_gamma                90
_cell_volume                     11135.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8088
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.91
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             4936
_exptl_transmission_factor_min   0.775
_exptl_transmission_factor_max   0.991
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76936
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         24.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.001
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             19169
_reflns_number_gt                12211
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0741P)²+79.6765P] 
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19169
_refine_ls_number_parameters     1690
_refine_ls_number_restraints     2092
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1890
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.007
_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
In1 In 0.43449(3) 0.23928(3) 0.24039(2) 0.01594(15) Uani 1 1 d . U . . .
Br1 Br 0.29013(6) 0.21743(6) 0.21749(3) 0.0407(3) Uani 1 1 d . U . . .
N1 N 0.4981(4) 0.3241(3) 0.21163(15) 0.0207(11) Uani 1 1 d . U . . .
N2 N 0.4377(4) 0.3259(3) 0.27820(15) 0.0185(11) Uani 1 1 d . U . . .
N3 N 0.4550(4) 0.1634(3) 0.28137(15) 0.0184(11) Uani 1 1 d . U . . .
N4 N 0.5155(4) 0.1613(3) 0.21478(15) 0.0180(11) Uani 1 1 d . U . . .
N5 N 0.5525(4) 0.2426(4) 0.16729(15) 0.0197(12) Uani 1 1 d . U . . .
N6 N 0.4625(4) 0.4376(3) 0.24301(15) 0.0189(12) Uani 1 1 d . U . . .
N7 N 0.4192(4) 0.2470(3) 0.32802(15) 0.0197(12) Uani 1 1 d . U . . .
N8 N 0.5043(4) 0.0499(3) 0.25142(15) 0.0188(13) Uani 1 1 d . U . . .
C101 C 0.5306(5) 0.3096(4) 0.18047(18) 0.0168(13) Uani 1 1 d . U . . .
C102 C 0.5394(5) 0.3823(4) 0.16288(19) 0.0186(14) Uani 1 1 d . U . . .
C103 C 0.5100(4) 0.4391(4) 0.18504(19) 0.0173(13) Uani 1 1 d . U . . .
C104 C 0.4867(4) 0.4018(4) 0.21587(19) 0.0172(13) Uani 1 1 d . U . . .
C105 C 0.4437(5) 0.4032(4) 0.27210(19) 0.0188(14) Uani 1 1 d . U . . .
C106 C 0.4298(5) 0.4429(4) 0.30308(19) 0.0207(15) Uani 1 1 d . U . . .
C107 C 0.4184(5) 0.3871(4) 0.32808(19) 0.0207(15) Uani 1 1 d . U . . .
C108 C 0.4244(5) 0.3140(4) 0.31181(19) 0.0192(14) Uani 1 1 d . U . . .
C109 C 0.4350(5) 0.1786(4) 0.31430(18) 0.0184(14) Uani 1 1 d . U . . .
C110 C 0.4370(5) 0.1081(4) 0.33269(19) 0.0205(15) Uani 1 1 d . U . . .
C111 C 0.4604(5) 0.0498(4) 0.31044(19) 0.0193(14) Uani 1 1 d . U . . .
C112 C 0.4727(5) 0.0862(4) 0.27821(19) 0.0176(14) Uani 1 1 d . U . . .
C113 C 0.5261(5) 0.0851(4) 0.22303(18) 0.0182(14) Uani 1 1 d . U . . .
C114 C 0.5697(5) 0.0483(4) 0.19564(19) 0.0187(14) Uani 1 1 d . U . . .
C115 C 0.5825(5) 0.1046(4) 0.17086(18) 0.0177(14) Uani 1 1 d . U . . .
C116 C 0.5487(5) 0.1759(4) 0.18363(18) 0.0164(13) Uani 1 1 d . U . . .
C117 C 0.5671(5) 0.4000(5) 0.1309(2) 0.0258(17) Uani 1 1 d . U . . .
H117 H 0.5866 0.3611 0.1162 0.031 Uiso 1 1 calc R U . . .
C118 C 0.5654(5) 0.4763(5) 0.1210(2) 0.0248(16) Uani 1 1 d . U . . .
H118 H 0.5847 0.4900 0.0994 0.030 Uiso 1 1 calc R U . . .
C119 C 0.5355(5) 0.5334(5) 0.1428(2) 0.0260(16) Uani 1 1 d . U . . .
H119 H 0.5333 0.5849 0.1352 0.031 Uiso 1 1 calc R U . . .
C120 C 0.5091(5) 0.5163(4) 0.1751(2) 0.0225(15) Uani 1 1 d . U . . .
H120 H 0.4911 0.5555 0.1899 0.027 Uiso 1 1 calc R U . . .
C121 C 0.4275(5) 0.5224(5) 0.3117(2) 0.0273(18) Uani 1 1 d . U . . .
H121 H 0.4337 0.5610 0.2951 0.033 Uiso 1 1 calc R U . . .
C122 C 0.4159(5) 0.5406(5) 0.3447(2) 0.0293(18) Uani 1 1 d . U . . .
H122 H 0.4149 0.5931 0.3511 0.035 Uiso 1 1 calc R U . . .
C123 C 0.4055(6) 0.4843(5) 0.3697(2) 0.0311(19) Uani 1 1 d . U . . .
H123 H 0.3970 0.4995 0.3922 0.037 Uiso 1 1 calc R U . . .
C124 C 0.4076(5) 0.4075(5) 0.3618(2) 0.0242(16) Uani 1 1 d . U . . .
H124 H 0.4018 0.3695 0.3787 0.029 Uiso 1 1 calc R U . . .
C125 C 0.4248(5) 0.0914(5) 0.3670(2) 0.0269(17) Uani 1 1 d . U . . .
H125 H 0.4101 0.1305 0.3824 0.032 Uiso 1 1 calc R U . . .
C126 C 0.4348(6) 0.0164(5) 0.3774(2) 0.0298(18) Uani 1 1 d . U . . .
H126 H 0.4269 0.0037 0.4003 0.036 Uiso 1 1 calc R U . . .
C127 C 0.4566(5) -0.0411(5) 0.3545(2) 0.0268(17) Uani 1 1 d . U . . .
H127 H 0.4622 -0.0922 0.3624 0.032 Uiso 1 1 calc R U . . .
C128 C 0.4701(5) -0.0262(4) 0.3211(2) 0.0227(16) Uani 1 1 d . U . . .
H128 H 0.4852 -0.0657 0.3059 0.027 Uiso 1 1 calc R U . . .
C129 C 0.5959(5) -0.0279(4) 0.1903(2) 0.0212(15) Uani 1 1 d . U . . .
H129 H 0.5873 -0.0665 0.2067 0.025 Uiso 1 1 calc R U . . .
C130 C 0.6349(5) -0.0443(5) 0.1600(2) 0.0267(17) Uani 1 1 d . U . . .
H130 H 0.6529 -0.0952 0.1556 0.032 Uiso 1 1 calc R U . . .
C131 C 0.6480(5) 0.0120(5) 0.1361(2) 0.0285(18) Uani 1 1 d . U . . .
H131 H 0.6754 -0.0012 0.1159 0.034 Uiso 1 1 calc R U . . .
C132 C 0.6223(5) 0.0870(5) 0.1408(2) 0.0276(18) Uani 1 1 d . U . . .
H132 H 0.6315 0.1250 0.1243 0.033 Uiso 1 1 calc R U . . .
C201 C 0.9791(6) 0.0407(5) 0.0033(2) 0.0294(14) Uani 1 1 d . U . . .
C202 C 1.0182(5) 0.1064(5) -0.0166(2) 0.0294(14) Uani 1 1 d . U . . .
C203 C 0.9751(6) 0.1414(5) -0.0431(2) 0.0301(14) Uani 1 1 d . U . . .
C204 C 0.8927(6) 0.1267(5) -0.0507(2) 0.0339(15) Uani 1 1 d . U . . .
C205 C 0.8456(6) 0.0761(5) -0.0277(2) 0.0308(15) Uani 1 1 d . U . . .
C206 C 0.8845(5) 0.0411(4) -0.0013(2) 0.0267(14) Uani 1 1 d . U . . .
C207 C 0.8432(5) 0.0374(4) 0.0310(2) 0.0268(14) Uani 1 1 d . U . . .
C208 C 0.9039(5) 0.0502(4) 0.0567(2) 0.0256(14) Uani 1 1 d . U . . .
C209 C 0.9840(5) 0.0605(5) 0.0412(2) 0.0254(14) Uani 1 1 d . U . . .
C210 C 1.0386(5) 0.1138(5) 0.0544(2) 0.0303(16) Uani 1 1 d . U . . .
C211 C 1.0867(6) 0.1647(5) 0.0332(2) 0.0339(17) Uani 1 1 d . U . . .
C212 C 1.0712(5) 0.1606(5) -0.0016(2) 0.0305(15) Uani 1 1 d . U . . .
C213 C 1.0670(6) 0.2315(5) -0.0204(2) 0.0366(15) Uani 1 1 d . U . . .
C214 C 1.0065(6) 0.2208(5) -0.0462(2) 0.0344(15) Uani 1 1 d . U . . .
C215 C 0.9568(6) 0.2786(5) -0.0559(2) 0.0374(15) Uani 1 1 d . U . . .
C216 C 0.8673(6) 0.2644(5) -0.0628(2) 0.0376(14) Uani 1 1 d . U . . .
C217 C 0.8368(6) 0.1891(5) -0.05954(19) 0.0335(14) Uani 1 1 d . U . . .
C218 C 0.7559(6) 0.1761(6) -0.0443(2) 0.0378(16) Uani 1 1 d . U . . .
C219 C 0.7606(6) 0.1062(5) -0.0241(2) 0.0353(16) Uani 1 1 d . U . . .
C220 C 0.7200(5) 0.1006(5) 0.0064(2) 0.0321(15) Uani 1 1 d . U . . .
C221 C 0.7606(5) 0.0649(5) 0.0347(2) 0.0303(14) Uani 1 1 d . U . . .
C222 C 0.7382(6) 0.1064(5) 0.0643(2) 0.0316(14) Uani 1 1 d . U . . .
C223 C 0.7985(6) 0.1190(5) 0.0896(2) 0.0281(13) Uani 1 1 d . U . . .
C224 C 0.8827(6) 0.0894(5) 0.0859(2) 0.0287(14) Uani 1 1 d . U . . .
C225 C 0.9398(6) 0.1439(5) 0.0995(2) 0.0308(15) Uani 1 1 d . U . . .
C226 C 1.0151(6) 0.1556(5) 0.0844(2) 0.0313(15) Uani 1 1 d . U . . .
C227 C 1.0492(6) 0.2313(5) 0.0811(2) 0.0375(16) Uani 1 1 d . U . . .
C228 C 1.0920(6) 0.2370(5) 0.0490(2) 0.0382(17) Uani 1 1 d . U . . .
C229 C 1.0864(6) 0.3048(5) 0.0310(2) 0.0384(17) Uani 1 1 d . U . . .
C230 C 1.0748(6) 0.3015(5) -0.0046(2) 0.0387(16) Uani 1 1 d . U . . .
C231 C 1.0211(6) 0.3642(5) -0.0139(2) 0.0396(16) Uani 1 1 d . U . . .
C232 C 0.9615(6) 0.3546(5) -0.0390(2) 0.0355(14) Uani 1 1 d . U . . .
C233 C 0.8782(6) 0.3837(5) -0.0359(2) 0.0393(16) Uani 1 1 d . U . . .
C234 C 0.8199(6) 0.3290(5) -0.0502(2) 0.0386(15) Uani 1 1 d . U . . .
C235 C 0.7407(6) 0.3163(6) -0.0355(2) 0.0398(16) Uani 1 1 d . U . . .
C236 C 0.7091(6) 0.2399(6) -0.0321(2) 0.0388(16) Uani 1 1 d . U . . .
C237 C 0.6657(6) 0.2323(6) 0.0001(2) 0.0393(16) Uani 1 1 d . U . . .
C238 C 0.6706(5) 0.1656(5) 0.0188(2) 0.0358(16) Uani 1 1 d . U . . .
C239 C 0.6825(5) 0.1691(5) 0.0553(2) 0.0328(15) Uani 1 1 d . U . . .
C240 C 0.6870(5) 0.2393(5) 0.0707(2) 0.0320(14) Uani 1 1 d . U . . .
C241 C 0.7510(5) 0.2507(5) 0.09708(19) 0.0289(13) Uani 1 1 d . U . . .
C242 C 0.8044(5) 0.1915(5) 0.10623(19) 0.0278(13) Uani 1 1 d . U . . .
C243 C 0.8917(6) 0.2077(5) 0.11233(19) 0.0300(14) Uani 1 1 d . U . . .
C244 C 0.9230(6) 0.2803(5) 0.1091(2) 0.0368(16) Uani 1 1 d . U . . .
C245 C 1.0036(6) 0.2932(5) 0.0934(2) 0.0344(15) Uani 1 1 d . U . . .
C246 C 0.9988(6) 0.3619(5) 0.0742(2) 0.0372(16) Uani 1 1 d . U . . .
C247 C 1.0399(6) 0.3678(5) 0.0440(3) 0.0411(17) Uani 1 1 d . U . . .
C248 C 0.9977(6) 0.4042(5) 0.0162(2) 0.0377(15) Uani 1 1 d . U . . .
C249 C 0.9186(6) 0.4337(5) 0.0196(2) 0.0385(15) Uani 1 1 d . U . . .
C250 C 0.8573(6) 0.4236(5) -0.0059(2) 0.0366(15) Uani 1 1 d . U . . .
C251 C 0.7750(6) 0.4110(5) 0.0087(2) 0.0392(15) Uani 1 1 d . U . . .
C252 C 0.7197(6) 0.3599(5) -0.0049(2) 0.0358(15) Uani 1 1 d . U . . .
C253 C 0.6707(6) 0.3057(5) 0.0167(2) 0.0385(16) Uani 1 1 d . U . . .
C254 C 0.6833(6) 0.3109(5) 0.0516(2) 0.0359(15) Uani 1 1 d . U . . .
C255 C 0.7417(6) 0.3652(5) 0.0661(2) 0.0366(15) Uani 1 1 d . U . . .
C256 C 0.7841(6) 0.3292(5) 0.0941(2) 0.0312(14) Uani 1 1 d . U . . .
C257 C 0.8680(6) 0.3425(5) 0.1002(2) 0.0358(15) Uani 1 1 d . U . . .
C258 C 0.9145(6) 0.3928(5) 0.0781(2) 0.0369(15) Uani 1 1 d . U . . .
C259 C 0.8746(6) 0.4274(5) 0.0513(2) 0.0381(15) Uani 1 1 d . U . . .
C260 C 0.7886(6) 0.4142(5) 0.0448(2) 0.0353(14) Uani 1 1 d . U . . .
Cl1 Cl 0.46812(18) 0.3255(2) 0.04999(7) 0.0393(8) Uani 0.865(6) 1 d D U P A 1
Cl2 Cl 0.3098(2) 0.41840(18) 0.02331(9) 0.0577(10) Uani 0.865(6) 1 d D U P A 1
C1S C 0.3830(6) 0.3429(7) 0.0753(3) 0.0380(15) Uani 0.865(6) 1 d D U P A 1
C2S C 0.3139(7) 0.3830(7) 0.0631(3) 0.0457(16) Uani 0.865(6) 1 d D U P A 1
C3S C 0.2478(8) 0.3979(8) 0.0849(3) 0.059(2) Uani 0.865(6) 1 d D U P A 1
H3S H 0.2011 0.4271 0.0775 0.071 Uiso 0.865(6) 1 calc R U P A 1
C4S C 0.2510(8) 0.3690(8) 0.1182(3) 0.064(2) Uani 0.865(6) 1 d D U P A 1
H4S H 0.2054 0.3788 0.1327 0.077 Uiso 0.865(6) 1 calc R U P A 1
C5S C 0.3187(8) 0.3269(8) 0.1301(3) 0.055(2) Uani 0.865(6) 1 d D U P A 1
H5S H 0.3201 0.3072 0.1523 0.066 Uiso 0.865(6) 1 calc R U P A 1
C6S C 0.3844(7) 0.3151(7) 0.1079(3) 0.0427(16) Uani 0.865(6) 1 d D U P A 1
H6S H 0.4320 0.2869 0.1153 0.051 Uiso 0.865(6) 1 calc R U P A 1
Cl3 Cl 0.4567(10) 0.3676(17) 0.0559(6) 0.070(5) Uani 0.135(6) 1 d D U P A 2
Cl4 Cl 0.2725(13) 0.4327(14) 0.0455(6) 0.076(5) Uani 0.135(6) 1 d D U P A 2
C11S C 0.3754(12) 0.340(2) 0.0815(7) 0.044(2) Uani 0.135(6) 1 d D U P A 2
C12S C 0.2954(12) 0.370(2) 0.0768(7) 0.049(2) Uani 0.135(6) 1 d D U P A 2
C13S C 0.2340(14) 0.352(3) 0.1003(8) 0.049(3) Uani 0.135(6) 1 d D U P A 2
H13S H 0.1780 0.3689 0.0971 0.059 Uiso 0.135(6) 1 calc R U P A 2
C14S C 0.2560(17) 0.309(3) 0.1293(8) 0.050(3) Uani 0.135(6) 1 d D U P A 2
H14S H 0.2154 0.3016 0.1463 0.061 Uiso 0.135(6) 1 calc R U P A 2
C15S C 0.3348(18) 0.276(3) 0.1333(8) 0.048(4) Uani 0.135(6) 1 d D U P A 2
H15S H 0.3484 0.2454 0.1522 0.057 Uiso 0.135(6) 1 calc R U P A 2
C16S C 0.3929(15) 0.291(2) 0.1083(8) 0.046(2) Uani 0.135(6) 1 d D U P A 2
H16S H 0.4465 0.2678 0.1095 0.055 Uiso 0.135(6) 1 calc R U P A 2
N9 N 0.7683(4) 0.5724(4) 0.19941(16) 0.0196(11) Uani 1 1 d . U . . .
C401 C 0.8152(4) 0.4965(4) 0.2033(2) 0.0214(15) Uani 1 1 d D U . . .
H40A H 0.8638 0.4969 0.1881 0.026 Uiso 1 1 calc R U . . .
H40B H 0.8373 0.4933 0.2265 0.026 Uiso 1 1 calc R U . . .
C402 C 0.7643(4) 0.4250(3) 0.1963(2) 0.031(2) Uani 1 1 d D U . . .
H40C H 0.7430 0.4263 0.1730 0.038 Uiso 1 1 calc R U . . .
H40D H 0.7155 0.4232 0.2115 0.038 Uiso 1 1 calc R U . . .
C403 C 0.8175(4) 0.3540(3) 0.2014(2) 0.0307(19) Uani 1 1 d D U . . .
H40E H 0.8650 0.3551 0.1856 0.037 Uiso 1 1 calc R U . . .
H40F H 0.8408 0.3542 0.2244 0.037 Uiso 1 1 calc R U . . .
C404 C 0.7678(6) 0.2810(4) 0.1960(3) 0.041(2) Uani 1 1 d D U . . .
H40G H 0.8043 0.2366 0.1997 0.061 Uiso 1 1 calc R U . . .
H40H H 0.7460 0.2798 0.1731 0.061 Uiso 1 1 calc R U . . .
H40I H 0.7211 0.2793 0.2118 0.061 Uiso 1 1 calc R U . . .
C405 C 0.6916(5) 0.5743(4) 0.22236(14) 0.0211(15) Uani 1 1 d D U . . .
H40J H 0.6617 0.6233 0.2188 0.025 Uiso 1 1 calc R U . . .
H40K H 0.6531 0.5324 0.2157 0.025 Uiso 1 1 calc R U . . .
C406 C 0.7117(4) 0.5660(5) 0.25931(13) 0.0259(17) Uani 1 1 d D U . . .
H40L H 0.7383 0.5156 0.2634 0.031 Uiso 1 1 calc R U . . .
H40M H 0.7519 0.6063 0.2661 0.031 Uiso 1 1 calc R U . . .
C407 C 0.6331(4) 0.5725(5) 0.28018(14) 0.0256(17) Uani 1 1 d D U . . .
H40N H 0.6069 0.6231 0.2763 0.031 Uiso 1 1 calc R U . . .
H40O H 0.5926 0.5326 0.2731 0.031 Uiso 1 1 calc R U . . .
C408 C 0.6520(6) 0.5633(5) 0.31719(15) 0.034(2) Uani 1 1 d D U . . .
H40P H 0.5999 0.5677 0.3299 0.050 Uiso 1 1 calc R U . . .
H40Q H 0.6912 0.6033 0.3244 0.050 Uiso 1 1 calc R U . . .
H40R H 0.6770 0.5129 0.3212 0.050 Uiso 1 1 calc R U . . .
C409 C 0.8286(5) 0.6368(3) 0.2087(2) 0.0227(15) Uani 1 1 d D U . . .
H40S H 0.8493 0.6280 0.2318 0.027 Uiso 1 1 calc R U . . .
H40T H 0.8774 0.6345 0.1936 0.027 Uiso 1 1 calc R U . . .
C410 C 0.7913(4) 0.7165(3) 0.2068(2) 0.0249(17) Uani 1 1 d D U . . .
H41A H 0.7657 0.7247 0.1845 0.030 Uiso 1 1 calc R U . . .
H41B H 0.7469 0.7220 0.2239 0.030 Uiso 1 1 calc R U . . .
C411 C 0.8590(4) 0.7758(3) 0.2129(2) 0.0316(19) Uani 1 1 d D U . . .
H41C H 0.9017 0.7717 0.1951 0.038 Uiso 1 1 calc R U . . .
H41D H 0.8869 0.7651 0.2346 0.038 Uiso 1 1 calc R U . . .
C412 C 0.8244(6) 0.8566(4) 0.2133(3) 0.040(2) Uani 1 1 d D U . . .
H41E H 0.8700 0.8929 0.2175 0.059 Uiso 1 1 calc R U . . .
H41F H 0.7825 0.8611 0.2310 0.059 Uiso 1 1 calc R U . . .
H41G H 0.7983 0.8680 0.1916 0.059 Uiso 1 1 calc R U . . .
C413 C 0.7377(4) 0.5807(5) 0.16341(17) 0.0218(15) Uani 1 1 d D U . . .
H41H H 0.7043 0.5347 0.1576 0.026 Uiso 1 1 calc R U . . .
H41I H 0.6997 0.6254 0.1622 0.026 Uiso 1 1 calc R U . . .
C414 C 0.8049(4) 0.5906(5) 0.13709(14) 0.0276(18) Uani 1 1 d D U . . .
H41J H 0.8318 0.6413 0.1399 0.033 Uiso 1 1 calc R U . . .
H41K H 0.8484 0.5508 0.1402 0.033 Uiso 1 1 calc R U . . .
C415 C 0.7681(4) 0.5843(5) 0.10214(14) 0.0320(19) Uani 1 1 d D U . . .
H41L H 0.7482 0.5313 0.0985 0.038 Uiso 1 1 calc R U . . .
H41M H 0.7190 0.6188 0.1003 0.038 Uiso 1 1 calc R U . . .
C416 C 0.8302(6) 0.6047(5) 0.0750(2) 0.040(2) Uani 1 1 d D U . . .
H41N H 0.8032 0.5997 0.0530 0.059 Uiso 1 1 calc R U . . .
H41O H 0.8784 0.5701 0.0763 0.059 Uiso 1 1 calc R U . . .
H41P H 0.8492 0.6576 0.0782 0.059 Uiso 1 1 calc R U . . .
N10 N 0.6115(5) 0.8006(4) 0.05104(19) 0.0423(14) Uani 1 1 d . U . . .
C501 C 0.5604(5) 0.8548(6) 0.0734(3) 0.048(2) Uani 1 1 d D U . . .
H50A H 0.5568 0.8313 0.0959 0.057 Uiso 1 1 calc R U . . .
H50B H 0.5924 0.9030 0.0759 0.057 Uiso 1 1 calc R U . . .
C502 C 0.4724(5) 0.8751(5) 0.0622(3) 0.053(3) Uani 1 1 d D U . . .
H50C H 0.4335 0.8335 0.0685 0.063 Uiso 1 1 calc R U . . .
H50D H 0.4708 0.8807 0.0375 0.063 Uiso 1 1 calc R U . . .
C503 C 0.4450(7) 0.9493(4) 0.0785(3) 0.060(3) Uani 1 1 d D U . . .
H50E H 0.4580 0.9469 0.1027 0.072 Uiso 1 1 calc R U . . .
H50F H 0.3836 0.9546 0.0760 0.072 Uiso 1 1 calc R U . . .
C504 C 0.4867(7) 1.0195(6) 0.0638(3) 0.070(3) Uani 1 1 d D U . . .
H50G H 0.4673 1.0654 0.0755 0.105 Uiso 1 1 calc R U . . .
H50H H 0.4723 1.0236 0.0399 0.105 Uiso 1 1 calc R U . . .
H50I H 0.5476 1.0150 0.0663 0.105 Uiso 1 1 calc R U . . .
C505 C 0.6320(6) 0.8389(6) 0.0194(2) 0.051(2) Uani 1 1 d D U . . .
H50J H 0.6581 0.8889 0.0249 0.061 Uiso 1 1 calc R U . . .
H50K H 0.5788 0.8498 0.0075 0.061 Uiso 1 1 calc R U . . .
C506 C 0.6894(6) 0.7974(5) -0.00463(19) 0.049(2) Uani 1 1 d D U . . .
H50L H 0.7468 0.7968 0.0049 0.059 Uiso 1 1 calc R U . . .
H50M H 0.6705 0.7437 -0.0068 0.059 Uiso 1 1 calc R U . . .
C507 C 0.6917(7) 0.8336(5) -0.0391(2) 0.053(2) Uani 1 1 d D U . . .
H50N H 0.7316 0.8049 -0.0533 0.064 Uiso 1 1 calc R U . . .
H50O H 0.6356 0.8297 -0.0496 0.064 Uiso 1 1 calc R U . . .
C508 C 0.7177(7) 0.9170(5) -0.0378(3) 0.056(3) Uani 1 1 d D U . . .
H50P H 0.7182 0.9380 -0.0606 0.084 Uiso 1 1 calc R U . . .
H50Q H 0.7738 0.9211 -0.0279 0.084 Uiso 1 1 calc R U . . .
H50R H 0.6779 0.9457 -0.0241 0.084 Uiso 1 1 calc R U . . .
C509 C 0.6892(5) 0.7763(5) 0.0710(3) 0.045(2) Uani 1 1 d D U . . .
H50S H 0.6707 0.7527 0.0923 0.054 Uiso 1 1 calc R U . . .
H50T H 0.7193 0.7366 0.0582 0.054 Uiso 1 1 calc R U . . .
C510 C 0.7498(5) 0.8406(4) 0.0791(2) 0.038(2) Uani 1 1 d D U . . .
H51A H 0.7805 0.8548 0.0586 0.046 Uiso 1 1 calc R U . . .
H51B H 0.7179 0.8860 0.0866 0.046 Uiso 1 1 calc R U . . .
C511 C 0.8119(5) 0.8179(5) 0.1061(2) 0.048(2) Uani 1 1 d D U . . .
H51C H 0.7806 0.8002 0.1260 0.058 Uiso 1 1 calc R U . . .
H51D H 0.8457 0.7743 0.0980 0.058 Uiso 1 1 calc R U . . .
C512 C 0.8706(6) 0.8818(5) 0.1167(3) 0.047(2) Uani 1 1 d D U . . .
H51E H 0.9092 0.8629 0.1340 0.071 Uiso 1 1 calc R U . . .
H51F H 0.8379 0.9246 0.1256 0.071 Uiso 1 1 calc R U . . .
H51G H 0.9026 0.8992 0.0972 0.071 Uiso 1 1 calc R U . . .
C513 C 0.5589(6) 0.7267(5) 0.0433(2) 0.0415(19) Uani 1 1 d D U . . .
H51H H 0.5092 0.7420 0.0299 0.050 Uiso 1 1 calc R U . . .
H51I H 0.5931 0.6926 0.0290 0.050 Uiso 1 1 calc R U . . .
C514 C 0.5291(6) 0.6808(5) 0.0731(2) 0.052(3) Uani 1 1 d D U . . .
H51J H 0.5018 0.7154 0.0894 0.062 Uiso 1 1 calc R U . . .
H51K H 0.5778 0.6565 0.0844 0.062 Uiso 1 1 calc R U . . .
C515 C 0.4677(6) 0.6194(5) 0.0621(3) 0.064(3) Uani 1 1 d D U . . .
H51L H 0.4500 0.5901 0.0821 0.076 Uiso 1 1 calc R U . . .
H51M H 0.4174 0.6446 0.0526 0.076 Uiso 1 1 calc R U . . .
C516 C 0.5018(9) 0.5639(6) 0.0364(2) 0.074(4) Uani 1 1 d D U . . .
H51N H 0.4588 0.5258 0.0309 0.111 Uiso 1 1 calc R U . . .
H51O H 0.5512 0.5380 0.0457 0.111 Uiso 1 1 calc R U . . .
H51P H 0.5174 0.5920 0.0162 0.111 Uiso 1 1 calc R U . . .
N11 N 0.3454(5) 0.8643(5) 0.2020(2) 0.0412(11) Uani 1 1 d . U . . .
C601 C 0.2842(8) 0.8832(8) 0.2286(3) 0.0376(17) Uani 0.730(5) 1 d D U P B 1
H60A H 0.2543 0.8355 0.2345 0.045 Uiso 0.730(5) 1 calc R U P B 1
H60B H 0.2423 0.9188 0.2189 0.045 Uiso 0.730(5) 1 calc R U P B 1
C602 C 0.3178(7) 0.9186(8) 0.2606(3) 0.049(2) Uani 0.730(5) 1 d D U P B 1
H60C H 0.3590 0.9586 0.2547 0.058 Uiso 0.730(5) 1 calc R U P B 1
H60D H 0.3476 0.8786 0.2735 0.058 Uiso 0.730(5) 1 calc R U P B 1
C603 C 0.2512(8) 0.9539(6) 0.2826(3) 0.048(2) Uani 0.730(5) 1 d D U P B 1
H60E H 0.2014 0.9201 0.2833 0.057 Uiso 0.730(5) 1 calc R U P B 1
H60F H 0.2730 0.9598 0.3057 0.057 Uiso 0.730(5) 1 calc R U P B 1
C604 C 0.2270(11) 1.0314(7) 0.2686(4) 0.055(3) Uani 0.730(5) 1 d D U P B 1
H60G H 0.1836 1.0544 0.2826 0.083 Uiso 0.730(5) 1 calc R U P B 1
H60H H 0.2054 1.0252 0.2457 0.083 Uiso 0.730(5) 1 calc R U P B 1
H60I H 0.2763 1.0648 0.2683 0.083 Uiso 0.730(5) 1 calc R U P B 1
C605 C 0.3776(8) 0.9416(7) 0.1864(3) 0.0408(18) Uani 0.730(5) 1 d D U P B 1
H60J H 0.4025 0.9726 0.2047 0.049 Uiso 0.730(5) 1 calc R U P B 1
H60K H 0.4231 0.9292 0.1706 0.049 Uiso 0.730(5) 1 calc R U P B 1
C606 C 0.3143(7) 0.9912(6) 0.1681(3) 0.039(2) Uani 0.730(5) 1 d D U P B 1
H60L H 0.2880 0.9618 0.1496 0.046 Uiso 0.730(5) 1 calc R U P B 1
H60M H 0.2697 1.0076 0.1837 0.046 Uiso 0.730(5) 1 calc R U P B 1
C607 C 0.3593(8) 1.0605(6) 0.1542(3) 0.045(3) Uani 0.730(5) 1 d D U P B 1
H60N H 0.4057 1.0436 0.1397 0.054 Uiso 0.730(5) 1 calc R U P B 1
H60O H 0.3835 1.0907 0.1729 0.054 Uiso 0.730(5) 1 calc R U P B 1
C608 C 0.2994(9) 1.1103(8) 0.1343(3) 0.050(3) Uani 0.730(5) 1 d D U P B 1
H60P H 0.3292 1.1556 0.1260 0.075 Uiso 0.730(5) 1 calc R U P B 1
H60Q H 0.2531 1.1265 0.1486 0.075 Uiso 0.730(5) 1 calc R U P B 1
H60R H 0.2773 1.0811 0.1152 0.075 Uiso 0.730(5) 1 calc R U P B 1
C609 C 0.3004(8) 0.8191(8) 0.1766(3) 0.0379(17) Uani 0.730(5) 1 d D U P B 1
H60S H 0.2512 0.8490 0.1690 0.045 Uiso 0.730(5) 1 calc R U P B 1
H60T H 0.2790 0.7721 0.1875 0.045 Uiso 0.730(5) 1 calc R U P B 1
C610 C 0.3498(7) 0.7955(7) 0.1461(3) 0.040(2) Uani 0.730(5) 1 d D U P B 1
H61A H 0.4060 0.7780 0.1533 0.048 Uiso 0.730(5) 1 calc R U P B 1
H61B H 0.3574 0.8408 0.1315 0.048 Uiso 0.730(5) 1 calc R U P B 1
C611 C 0.3086(9) 0.7323(6) 0.1258(3) 0.046(2) Uani 0.730(5) 1 d D U P B 1
H61C H 0.3420 0.7225 0.1055 0.055 Uiso 0.730(5) 1 calc R U P B 1
H61D H 0.2521 0.7492 0.1186 0.055 Uiso 0.730(5) 1 calc R U P B 1
C612 C 0.3012(12) 0.6590(7) 0.1459(4) 0.059(4) Uani 0.730(5) 1 d D U P B 1
H61E H 0.2738 0.6196 0.1322 0.088 Uiso 0.730(5) 1 calc R U P B 1
H61F H 0.2679 0.6685 0.1660 0.088 Uiso 0.730(5) 1 calc R U P B 1
H61G H 0.3572 0.6413 0.1524 0.088 Uiso 0.730(5) 1 calc R U P B 1
C613 C 0.4215(8) 0.8194(6) 0.2162(3) 0.0360(18) Uani 0.730(5) 1 d D U P B 1
H61H H 0.4649 0.8170 0.1987 0.043 Uiso 0.730(5) 1 calc R U P B 1
H61I H 0.4453 0.8490 0.2352 0.043 Uiso 0.730(5) 1 calc R U P B 1
C614 C 0.4048(7) 0.7386(6) 0.2283(3) 0.043(2) Uani 0.730(5) 1 d D U P B 1
H61J H 0.3980 0.7041 0.2088 0.052 Uiso 0.730(5) 1 calc R U P B 1
H61K H 0.3521 0.7376 0.2412 0.052 Uiso 0.730(5) 1 calc R U P B 1
C615 C 0.4764(7) 0.7105(8) 0.2501(2) 0.045(2) Uani 0.730(5) 1 d D U P B 1
H61L H 0.5300 0.7258 0.2398 0.054 Uiso 0.730(5) 1 calc R U P B 1
H61M H 0.4749 0.6538 0.2509 0.054 Uiso 0.730(5) 1 calc R U P B 1
C616 C 0.4738(9) 0.7411(8) 0.2856(3) 0.042(3) Uani 0.730(5) 1 d D U P B 1
H61N H 0.5211 0.7203 0.2984 0.063 Uiso 0.730(5) 1 calc R U P B 1
H61O H 0.4212 0.7258 0.2962 0.063 Uiso 0.730(5) 1 calc R U P B 1
H61P H 0.4776 0.7971 0.2852 0.063 Uiso 0.730(5) 1 calc R U P B 1
C701 C 0.275(2) 0.9201(16) 0.2261(8) 0.039(2) Uani 0.270(5) 1 d D U P B 2
H70A H 0.2314 0.9391 0.2107 0.047 Uiso 0.270(5) 1 calc R U P B 2
H70B H 0.2477 0.8849 0.2420 0.047 Uiso 0.270(5) 1 calc R U P B 2
C702 C 0.3058(17) 0.9883(15) 0.2463(7) 0.039(3) Uani 0.270(5) 1 d D U P B 2
H70C H 0.3151 1.0322 0.2311 0.047 Uiso 0.270(5) 1 calc R U P B 2
H70D H 0.3599 0.9756 0.2571 0.047 Uiso 0.270(5) 1 calc R U P B 2
C703 C 0.243(2) 1.011(2) 0.2728(7) 0.045(3) Uani 0.270(5) 1 d D U P B 2
H70E H 0.1877 1.0137 0.2616 0.054 Uiso 0.270(5) 1 calc R U P B 2
H70F H 0.2574 1.0636 0.2799 0.054 Uiso 0.270(5) 1 calc R U P B 2
C704 C 0.231(2) 0.9646(17) 0.3045(7) 0.036(6) Uani 0.270(5) 1 d D U P B 2
H70G H 0.1858 0.9875 0.3178 0.053 Uiso 0.270(5) 1 calc R U P B 2
H70H H 0.2828 0.9646 0.3176 0.053 Uiso 0.270(5) 1 calc R U P B 2
H70I H 0.2157 0.9119 0.2987 0.053 Uiso 0.270(5) 1 calc R U P B 2
C705 C 0.3791(18) 0.915(2) 0.1761(8) 0.0426(19) Uani 0.270(5) 1 d D U P B 2
H70J H 0.4250 0.8889 0.1639 0.051 Uiso 0.270(5) 1 calc R U P B 2
H70K H 0.4010 0.9625 0.1861 0.051 Uiso 0.270(5) 1 calc R U P B 2
C706 C 0.3065(17) 0.9317(18) 0.1526(7) 0.050(3) Uani 0.270(5) 1 d D U P B 2
H70L H 0.2911 0.8854 0.1396 0.060 Uiso 0.270(5) 1 calc R U P B 2
H70M H 0.2571 0.9490 0.1654 0.060 Uiso 0.270(5) 1 calc R U P B 2
C707 C 0.337(2) 0.9945(13) 0.1294(8) 0.052(4) Uani 0.270(5) 1 d D U P B 2
H70N H 0.3955 0.9830 0.1236 0.062 Uiso 0.270(5) 1 calc R U P B 2
H70O H 0.3035 0.9910 0.1085 0.062 Uiso 0.270(5) 1 calc R U P B 2
C708 C 0.333(3) 1.0769(15) 0.1412(11) 0.053(6) Uani 0.270(5) 1 d D U P B 2
H70P H 0.3560 1.1105 0.1239 0.079 Uiso 0.270(5) 1 calc R U P B 2
H70Q H 0.3662 1.0824 0.1619 0.079 Uiso 0.270(5) 1 calc R U P B 2
H70R H 0.2748 1.0911 0.1456 0.079 Uiso 0.270(5) 1 calc R U P B 2
C709 C 0.295(2) 0.7897(18) 0.1876(9) 0.041(2) Uani 0.270(5) 1 d D U P B 2
H70S H 0.2708 0.7628 0.2070 0.050 Uiso 0.270(5) 1 calc R U P B 2
H70T H 0.2480 0.8088 0.1738 0.050 Uiso 0.270(5) 1 calc R U P B 2
C710 C 0.3414(19) 0.7307(18) 0.1669(6) 0.050(3) Uani 0.270(5) 1 d D U P B 2
H71A H 0.3466 0.6817 0.1792 0.060 Uiso 0.270(5) 1 calc R U P B 2
H71B H 0.3981 0.7490 0.1609 0.060 Uiso 0.270(5) 1 calc R U P B 2
C711 C 0.287(2) 0.7213(15) 0.1359(7) 0.049(3) Uani 0.270(5) 1 d D U P B 2
H71C H 0.3064 0.7517 0.1165 0.059 Uiso 0.270(5) 1 calc R U P B 2
H71D H 0.2267 0.7294 0.1400 0.059 Uiso 0.270(5) 1 calc R U P B 2
C712 C 0.313(3) 0.6378(15) 0.1346(12) 0.054(4) Uani 0.270(5) 1 d D U P B 2
H71E H 0.2846 0.6129 0.1156 0.081 Uiso 0.270(5) 1 calc R U P B 2
H71F H 0.2962 0.6124 0.1554 0.081 Uiso 0.270(5) 1 calc R U P B 2
H71G H 0.3734 0.6341 0.1319 0.081 Uiso 0.270(5) 1 calc R U P B 2
C713 C 0.418(2) 0.8574(18) 0.2235(7) 0.042(2) Uani 0.270(5) 1 d D U P B 2
H71H H 0.4291 0.9076 0.2341 0.050 Uiso 0.270(5) 1 calc R U P B 2
H71I H 0.4669 0.8438 0.2097 0.050 Uiso 0.270(5) 1 calc R U P B 2
C714 C 0.4071(15) 0.7977(16) 0.2507(7) 0.038(4) Uani 0.270(5) 1 d D U P B 2
H71J H 0.3813 0.7512 0.2408 0.046 Uiso 0.270(5) 1 calc R U P B 2
H71K H 0.3686 0.8177 0.2679 0.046 Uiso 0.270(5) 1 calc R U P B 2
C715 C 0.4896(14) 0.7761(18) 0.2671(6) 0.037(4) Uani 0.270(5) 1 d D U P B 2
H71L H 0.5249 0.8223 0.2698 0.044 Uiso 0.270(5) 1 calc R U P B 2
H71M H 0.5199 0.7392 0.2528 0.044 Uiso 0.270(5) 1 calc R U P B 2
C716 C 0.474(3) 0.741(2) 0.3011(7) 0.042(4) Uani 0.270(5) 1 d D U P B 2
H71N H 0.5270 0.7262 0.3115 0.063 Uiso 0.270(5) 1 calc R U P B 2
H71O H 0.4386 0.6948 0.2984 0.063 Uiso 0.270(5) 1 calc R U P B 2
H71P H 0.4447 0.7776 0.3154 0.063 Uiso 0.270(5) 1 calc R U P B 2
Br2A Br 0.58729(12) 0.74655(10) 0.15953(8) 0.0268(5) Uani 0.880(8) 1 d . U P C
2
Br2B Br 0.5788(8) 0.7460(8) 0.1446(5) 0.033(2) Uani 0.120(8) 1 d . U P C 2


_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
In1 N3 2.130(6) . ?
In1 N1 2.135(6) . ?
In1 N2 2.138(6) . ?
In1 N4 2.142(6) . ?
In1 Br1 2.5040(11) . ?
N1 C101 1.374(9) . ?
N1 C104 1.380(9) . ?
N2 C105 1.375(9) . ?
N2 C108 1.376(9) . ?
N3 C109 1.381(9) . ?
N3 C112 1.383(9) . ?
N4 C116 1.379(9) . ?
N4 C113 1.381(9) . ?
N5 C101 1.331(9) . ?
N5 C116 1.336(9) . ?
N6 C104 1.312(9) . ?
N6 C105 1.343(9) . ?
N7 C109 1.339(9) . ?
N7 C108 1.340(9) . ?
N8 C113 1.338(9) . ?
N8 C112 1.344(9) . ?
C101 C102 1.457(10) . ?
C102 C117 1.390(11) . ?
C102 C103 1.412(10) . ?
C103 C120 1.406(10) . ?
C103 C104 1.444(10) . ?
C105 C106 1.437(10) . ?
C106 C107 1.407(11) . ?
C106 C121 1.431(11) . ?
C107 C124 1.406(10) . ?
C107 C108 1.436(10) . ?
C109 C110 1.434(10) . ?
C110 C111 1.403(10) . ?
C110 C125 1.416(11) . ?
C111 C128 1.401(10) . ?
C111 C112 1.451(10) . ?
C113 C114 1.450(10) . ?
C114 C115 1.410(10) . ?
C114 C129 1.412(10) . ?
C115 C132 1.394(10) . ?
C115 C116 1.452(10) . ?
C117 C118 1.390(11) . ?
C118 C119 1.408(11) . ?
C119 C120 1.393(11) . ?
C121 C122 1.373(11) . ?
C122 C123 1.411(12) . ?
C123 C124 1.378(11) . ?
C125 C126 1.381(11) . ?
C126 C127 1.402(11) . ?
C127 C128 1.380(11) . ?
C129 C130 1.394(11) . ?
C130 C131 1.387(11) . ?
C131 C132 1.385(11) . ?
C201 C206 1.521(12) . ?
C201 C202 1.532(12) . ?
C201 C209 1.552(11) . ?
C201 C201 1.593(17) 3_755 ?
C202 C203 1.400(12) . ?
C202 C212 1.402(12) . ?
C203 C204 1.373(13) . ?
C203 C214 1.480(12) . ?
C204 C217 1.450(12) . ?
C204 C205 1.483(12) . ?
C205 C206 1.366(12) . ?
C205 C219 1.463(12) . ?
C206 C207 1.453(11) . ?
C207 C221 1.412(12) . ?
C207 C208 1.425(12) . ?
C208 C224 1.395(11) . ?
C208 C209 1.436(11) . ?
C209 C210 1.378(12) . ?
C210 C211 1.450(12) . ?
C210 C226 1.452(11) . ?
C211 C212 1.414(12) . ?
C211 C228 1.413(12) . ?
C212 C213 1.449(12) . ?
C213 C230 1.382(13) . ?
C213 C214 1.419(14) . ?
C214 C215 1.341(12) . ?
C215 C216 1.474(14) . ?
C215 C232 1.491(13) . ?
C216 C217 1.409(13) . ?
C216 C234 1.451(12) . ?
C217 C218 1.448(13) . ?
C218 C236 1.429(12) . ?
C218 C219 1.465(13) . ?
C219 C220 1.386(12) . ?
C220 C221 1.439(13) . ?
C220 C238 1.469(12) . ?
C221 C222 1.436(12) . ?
C222 C223 1.408(12) . ?
C222 C239 1.455(12) . ?
C223 C242 1.432(12) . ?
C223 C224 1.449(12) . ?
C224 C225 1.424(12) . ?
C225 C226 1.365(12) . ?
C225 C243 1.449(12) . ?
C226 C227 1.437(13) . ?
C227 C245 1.394(12) . ?
C227 C228 1.459(13) . ?
C228 C229 1.388(13) . ?
C229 C247 1.426(13) . ?
C229 C230 1.435(13) . ?
C230 C231 1.439(13) . ?
C231 C232 1.388(14) . ?
C231 C248 1.444(13) . ?
C232 C233 1.430(13) . ?
C233 C250 1.425(13) . ?
C233 C234 1.449(14) . ?
C234 C235 1.413(13) . ?
C235 C236 1.433(14) . ?
C235 C252 1.481(13) . ?
C236 C237 1.471(13) . ?
C237 C238 1.385(13) . ?
C237 C253 1.444(13) . ?
C238 C239 1.471(12) . ?
C239 C240 1.375(12) . ?
C240 C254 1.465(12) . ?
C240 C241 1.476(13) . ?
C241 C242 1.387(12) . ?
C241 C256 1.474(12) . ?
C242 C243 1.442(12) . ?
C243 C244 1.369(13) . ?
C244 C257 1.439(13) . ?
C244 C245 1.451(13) . ?
C245 C246 1.425(13) . ?
C246 C247 1.382(13) . ?
C246 C258 1.460(13) . ?
C247 C248 1.441(14) . ?
C248 C249 1.372(13) . ?
C249 C250 1.422(14) . ?
C249 C259 1.454(13) . ?
C250 C251 1.459(13) . ?
C251 C252 1.366(13) . ?
C251 C260 1.457(13) . ?
C252 C253 1.504(13) . ?
C253 C254 1.409(13) . ?
C254 C255 1.448(13) . ?
C255 C260 1.422(13) . ?
C255 C256 1.449(13) . ?
C256 C257 1.379(13) . ?
C257 C258 1.454(13) . ?
C258 C259 1.381(13) . ?
C259 C260 1.415(13) . ?
Cl1 C1S 1.726(10) . ?
Cl2 C2S 1.707(12) . ?
C1S C6S 1.389(13) . ?
C1S C2S 1.391(13) . ?
C2S C3S 1.395(16) . ?
C3S C4S 1.423(18) . ?
C4S C5S 1.388(18) . ?
C5S C6S 1.395(14) . ?
Cl3 C11S 1.726(10) . ?
Cl4 C12S 1.707(12) . ?
C11S C16S 1.389(13) . ?
C11S C12S 1.392(14) . ?
C12S C13S 1.396(16) . ?
C13S C14S 1.423(18) . ?
C14S C15S 1.389(18) . ?
C15S C16S 1.395(15) . ?
N9 C413 1.523(9) . ?
N9 C409 1.524(9) . ?
N9 C401 1.530(9) . ?
N9 C405 1.535(9) . ?
C401 C402 1.515(2) . ?
C402 C403 1.515(2) . ?
C403 C404 1.515(2) . ?
C405 C406 1.516(2) . ?
C406 C407 1.515(2) . ?
C407 C408 1.515(2) . ?
C409 C410 1.515(2) . ?
C410 C411 1.515(2) . ?
C411 C412 1.515(2) . ?
C413 C414 1.516(2) . ?
C414 C415 1.515(2) . ?
C415 C416 1.515(2) . ?
N10 C505 1.468(12) . ?
N10 C509 1.531(12) . ?
N10 C501 1.539(11) . ?
N10 C513 1.570(12) . ?
C501 C502 1.515(2) . ?
C502 C503 1.515(2) . ?
C503 C504 1.515(2) . ?
C505 C506 1.515(2) . ?
C506 C507 1.515(2) . ?
C507 C508 1.515(2) . ?
C509 C510 1.515(2) . ?
C510 C511 1.515(2) . ?
C511 C512 1.514(2) . ?
C513 C514 1.515(2) . ?
C514 C515 1.515(2) . ?
C515 C516 1.515(2) . ?
N11 C713 1.44(4) . ?
N11 C705 1.46(4) . ?
N11 C609 1.468(14) . ?
N11 C601 1.483(14) . ?
N11 C613 1.553(14) . ?
N11 C605 1.574(15) . ?
N11 C709 1.63(3) . ?
N11 C701 1.77(3) . ?
C601 C602 1.515(2) . ?
C602 C603 1.516(2) . ?
C603 C604 1.515(2) . ?
C605 C606 1.515(2) . ?
C606 C607 1.515(2) . ?
C607 C608 1.516(2) . ?
C609 C610 1.515(2) . ?
C610 C611 1.515(2) . ?
C611 C612 1.516(2) . ?
C613 C614 1.515(2) . ?
C614 C615 1.515(2) . ?
C615 C616 1.515(2) . ?
C701 C702 1.515(2) . ?
C702 C703 1.515(2) . ?
C703 C704 1.515(2) . ?
C705 C706 1.515(2) . ?
C706 C707 1.515(2) . ?
C707 C708 1.515(3) . ?
C709 C710 1.515(2) . ?
C710 C711 1.515(2) . ?
C711 C712 1.515(2) . ?
C713 C714 1.515(2) . ?
C714 C715 1.515(2) . ?
C715 C716 1.515(2) . ?
Br2A Br2B 0.612(18) . ?

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
N3 In1 N1 140.7(2) . . ?
N3 In1 N2 83.9(2) . . ?
N1 In1 N2 83.1(2) . . ?
N3 In1 N4 83.2(2) . . ?
N1 In1 N4 83.9(2) . . ?
N2 In1 N4 140.8(2) . . ?
N3 In1 Br1 108.82(17) . . ?
N1 In1 Br1 110.44(18) . . ?
N2 In1 Br1 112.57(17) . . ?
N4 In1 Br1 106.62(17) . . ?
C101 N1 C104 110.0(6) . . ?
C101 N1 In1 122.9(5) . . ?
C104 N1 In1 123.5(5) . . ?
C105 N2 C108 109.4(6) . . ?
C105 N2 In1 124.8(5) . . ?
C108 N2 In1 125.4(5) . . ?
C109 N3 C112 108.8(6) . . ?
C109 N3 In1 125.3(5) . . ?
C112 N3 In1 124.5(5) . . ?
C116 N4 C113 110.3(6) . . ?
C116 N4 In1 123.3(5) . . ?
C113 N4 In1 124.9(5) . . ?
C101 N5 C116 124.1(6) . . ?
C104 N6 C105 124.8(6) . . ?
C109 N7 C108 124.7(6) . . ?
C113 N8 C112 124.0(6) . . ?
N5 C101 N1 128.4(7) . . ?
N5 C101 C102 123.3(7) . . ?
N1 C101 C102 108.4(6) . . ?
C117 C102 C103 121.9(7) . . ?
C117 C102 C101 132.0(7) . . ?
C103 C102 C101 106.1(6) . . ?
C120 C103 C102 120.0(7) . . ?
C120 C103 C104 132.2(7) . . ?
C102 C103 C104 107.7(6) . . ?
N6 C104 N1 127.6(7) . . ?
N6 C104 C103 124.6(7) . . ?
N1 C104 C103 107.8(6) . . ?
N6 C105 N2 127.5(7) . . ?
N6 C105 C106 124.5(7) . . ?
N2 C105 C106 108.0(6) . . ?
C107 C106 C121 119.9(7) . . ?
C107 C106 C105 107.4(7) . . ?
C121 C106 C105 132.7(7) . . ?
C124 C107 C106 121.5(7) . . ?
C124 C107 C108 131.9(7) . . ?
C106 C107 C108 106.6(6) . . ?
N7 C108 N2 127.8(7) . . ?
N7 C108 C107 123.6(7) . . ?
N2 C108 C107 108.6(6) . . ?
N7 C109 N3 127.4(7) . . ?
N7 C109 C110 124.1(7) . . ?
N3 C109 C110 108.6(6) . . ?
C111 C110 C125 120.1(7) . . ?
C111 C110 C109 107.7(6) . . ?
C125 C110 C109 132.1(7) . . ?
C128 C111 C110 121.7(7) . . ?
C128 C111 C112 132.0(7) . . ?
C110 C111 C112 106.3(6) . . ?
N8 C112 N3 127.6(7) . . ?
N8 C112 C111 123.6(7) . . ?
N3 C112 C111 108.5(6) . . ?
N8 C113 N4 127.7(7) . . ?
N8 C113 C114 124.4(7) . . ?
N4 C113 C114 107.8(6) . . ?
C115 C114 C129 120.4(7) . . ?
C115 C114 C113 107.0(6) . . ?
C129 C114 C113 132.5(7) . . ?
C132 C115 C114 121.3(7) . . ?
C132 C115 C116 131.6(7) . . ?
C114 C115 C116 107.2(6) . . ?
N5 C116 N4 128.4(7) . . ?
N5 C116 C115 123.9(6) . . ?
N4 C116 C115 107.7(6) . . ?
C118 C117 C102 117.9(8) . . ?
C117 C118 C119 120.7(7) . . ?
C120 C119 C118 121.7(7) . . ?
C119 C120 C103 117.7(7) . . ?
C122 C121 C106 117.4(8) . . ?
C121 C122 C123 122.3(8) . . ?
C124 C123 C122 121.0(8) . . ?
C123 C124 C107 117.9(8) . . ?
C126 C125 C110 117.9(8) . . ?
C125 C126 C127 120.9(8) . . ?
C128 C127 C126 122.4(8) . . ?
C127 C128 C111 117.0(7) . . ?
C130 C129 C114 117.3(7) . . ?
C131 C130 C129 121.4(7) . . ?
C132 C131 C130 122.0(8) . . ?
C131 C132 C115 117.5(8) . . ?
C206 C201 C202 109.9(7) . . ?
C206 C201 C209 99.3(6) . . ?
C202 C201 C209 108.7(7) . . ?
C206 C201 C201 113.6(9) . 3_755 ?
C202 C201 C201 114.1(8) . 3_755 ?
C209 C201 C201 110.1(8) . 3_755 ?
C203 C202 C212 108.7(8) . . ?
C203 C202 C201 121.4(8) . . ?
C212 C202 C201 122.1(8) . . ?
C204 C203 C202 123.4(8) . . ?
C204 C203 C214 118.8(8) . . ?
C202 C203 C214 107.9(8) . . ?
C203 C204 C217 120.1(9) . . ?
C203 C204 C205 117.7(8) . . ?
C217 C204 C205 106.5(8) . . ?
C206 C205 C219 120.1(8) . . ?
C206 C205 C204 121.0(8) . . ?
C219 C205 C204 108.7(8) . . ?
C205 C206 C207 120.0(8) . . ?
C205 C206 C201 122.9(8) . . ?
C207 C206 C201 110.3(7) . . ?
C221 C207 C208 120.3(8) . . ?
C221 C207 C206 120.4(8) . . ?
C208 C207 C206 108.8(7) . . ?
C224 C208 C207 120.7(8) . . ?
C224 C208 C209 121.4(8) . . ?
C207 C208 C209 108.2(7) . . ?
C210 C209 C208 118.8(7) . . ?
C210 C209 C201 123.5(7) . . ?
C208 C209 C201 110.6(7) . . ?
C209 C210 C211 121.8(8) . . ?
C209 C210 C226 119.3(8) . . ?
C211 C210 C226 108.3(8) . . ?
C212 C211 C228 119.7(8) . . ?
C212 C211 C210 116.9(8) . . ?
C228 C211 C210 108.5(8) . . ?
C202 C212 C211 123.8(8) . . ?
C202 C212 C213 109.3(8) . . ?
C211 C212 C213 118.2(8) . . ?
C230 C213 C214 120.4(9) . . ?
C230 C213 C212 121.0(8) . . ?
C214 C213 C212 107.0(8) . . ?
C215 C214 C213 120.8(9) . . ?
C215 C214 C203 122.0(9) . . ?
C213 C214 C203 107.0(8) . . ?
C214 C215 C216 119.9(9) . . ?
C214 C215 C232 120.6(9) . . ?
C216 C215 C232 106.3(8) . . ?
C217 C216 C234 120.8(9) . . ?
C217 C216 C215 118.4(8) . . ?
C234 C216 C215 108.1(8) . . ?
C216 C217 C218 119.6(8) . . ?
C216 C217 C204 120.7(9) . . ?
C218 C217 C204 109.2(8) . . ?
C236 C218 C217 119.4(9) . . ?
C236 C218 C219 119.2(8) . . ?
C217 C218 C219 108.6(8) . . ?
C220 C219 C205 120.0(8) . . ?
C220 C219 C218 121.3(8) . . ?
C205 C219 C218 106.8(8) . . ?
C219 C220 C221 120.6(8) . . ?
C219 C220 C238 119.7(8) . . ?
C221 C220 C238 108.1(8) . . ?
C207 C221 C222 119.6(8) . . ?
C207 C221 C220 118.9(8) . . ?
C222 C221 C220 108.3(8) . . ?
C223 C222 C221 119.9(8) . . ?
C223 C222 C239 118.3(8) . . ?
C221 C222 C239 109.3(8) . . ?
C222 C223 C242 121.0(8) . . ?
C222 C223 C224 120.1(8) . . ?
C242 C223 C224 107.7(8) . . ?
C208 C224 C225 119.2(8) . . ?
C208 C224 C223 119.4(8) . . ?
C225 C224 C223 108.3(7) . . ?
C226 C225 C224 119.7(8) . . ?
C226 C225 C243 120.8(8) . . ?
C224 C225 C243 108.1(8) . . ?
C225 C226 C227 120.9(8) . . ?
C225 C226 C210 121.5(8) . . ?
C227 C226 C210 106.7(8) . . ?
C245 C227 C226 118.9(8) . . ?
C245 C227 C228 120.4(9) . . ?
C226 C227 C228 108.7(8) . . ?
C229 C228 C211 121.8(9) . . ?
C229 C228 C227 118.9(8) . . ?
C211 C228 C227 107.7(8) . . ?
C228 C229 C247 120.2(9) . . ?
C228 C229 C230 119.1(8) . . ?
C247 C229 C230 109.0(9) . . ?
C213 C230 C229 120.0(9) . . ?
C213 C230 C231 120.2(9) . . ?
C229 C230 C231 107.4(8) . . ?
C232 C231 C230 120.0(9) . . ?
C232 C231 C248 118.7(9) . . ?
C230 C231 C248 108.0(9) . . ?
C231 C232 C233 121.9(9) . . ?
C231 C232 C215 117.9(8) . . ?
C233 C232 C215 108.1(9) . . ?
C250 C233 C232 118.0(9) . . ?
C250 C233 C234 120.0(9) . . ?
C232 C233 C234 109.1(8) . . ?
C235 C234 C233 120.9(8) . . ?
C235 C234 C216 119.5(9) . . ?
C233 C234 C216 108.3(9) . . ?
C234 C235 C236 120.1(8) . . ?
C234 C235 C252 118.0(9) . . ?
C236 C235 C252 108.5(8) . . ?
C218 C236 C235 120.5(9) . . ?
C218 C236 C237 118.6(9) . . ?
C235 C236 C237 109.6(8) . . ?
C238 C237 C253 119.8(8) . . ?
C238 C237 C236 121.4(8) . . ?
C253 C237 C236 107.2(8) . . ?
C237 C238 C220 119.8(8) . . ?
C237 C238 C239 120.3(8) . . ?
C220 C238 C239 107.4(8) . . ?
C240 C239 C222 122.0(8) . . ?
C240 C239 C238 119.2(8) . . ?
C222 C239 C238 106.8(7) . . ?
C239 C240 C254 121.7(8) . . ?
C239 C240 C241 118.3(8) . . ?
C254 C240 C241 106.4(8) . . ?
C242 C241 C256 119.6(8) . . ?
C242 C241 C240 120.6(8) . . ?
C256 C241 C240 108.3(7) . . ?
C241 C242 C223 119.8(8) . . ?
C241 C242 C243 119.3(8) . . ?
C223 C242 C243 108.3(7) . . ?
C244 C243 C242 121.3(8) . . ?
C244 C243 C225 119.0(8) . . ?
C242 C243 C225 107.6(7) . . ?
C243 C244 C257 119.9(9) . . ?
C243 C244 C245 120.6(8) . . ?
C257 C244 C245 108.6(8) . . ?
C227 C245 C246 119.2(8) . . ?
C227 C245 C244 119.9(8) . . ?
C246 C245 C244 108.5(8) . . ?
C247 C246 C245 120.7(9) . . ?
C247 C246 C258 120.5(9) . . ?
C245 C246 C258 107.5(8) . . ?
C246 C247 C229 120.6(9) . . ?
C246 C247 C248 118.9(9) . . ?
C229 C247 C248 107.7(9) . . ?
C249 C248 C247 121.1(9) . . ?
C249 C248 C231 120.5(9) . . ?
C247 C248 C231 107.8(8) . . ?
C248 C249 C250 120.8(9) . . ?
C248 C249 C259 120.5(9) . . ?
C250 C249 C259 106.3(9) . . ?
C249 C250 C233 120.0(9) . . ?
C249 C250 C251 110.4(8) . . ?
C233 C250 C251 118.6(9) . . ?
C252 C251 C260 120.7(9) . . ?
C252 C251 C250 121.4(9) . . ?
C260 C251 C250 105.2(9) . . ?
C251 C252 C235 121.0(9) . . ?
C251 C252 C253 121.3(8) . . ?
C235 C252 C253 105.8(8) . . ?
C254 C253 C237 121.1(9) . . ?
C254 C253 C252 117.1(9) . . ?
C237 C253 C252 108.8(8) . . ?
C253 C254 C255 121.6(9) . . ?
C253 C254 C240 117.8(8) . . ?
C255 C254 C240 109.0(8) . . ?
C260 C255 C254 119.7(8) . . ?
C260 C255 C256 118.6(9) . . ?
C254 C255 C256 108.8(8) . . ?
C257 C256 C255 120.8(8) . . ?
C257 C256 C241 119.3(8) . . ?
C255 C256 C241 107.4(8) . . ?
C256 C257 C244 120.5(8) . . ?
C256 C257 C258 119.6(9) . . ?
C244 C257 C258 107.0(8) . . ?
C259 C258 C257 120.0(9) . . ?
C259 C258 C246 120.1(9) . . ?
C257 C258 C246 108.4(8) . . ?
C258 C259 C260 120.9(9) . . ?
C258 C259 C249 118.9(9) . . ?
C260 C259 C249 109.1(9) . . ?
C259 C260 C255 120.1(9) . . ?
C259 C260 C251 109.0(8) . . ?
C255 C260 C251 119.5(9) . . ?
C6S C1S C2S 120.8(10) . . ?
C6S C1S Cl1 118.6(8) . . ?
C2S C1S Cl1 120.6(8) . . ?
C1S C2S C3S 118.5(11) . . ?
C1S C2S Cl2 122.3(9) . . ?
C3S C2S Cl2 119.2(9) . . ?
C2S C3S C4S 119.5(12) . . ?
C5S C4S C3S 122.2(12) . . ?
C4S C5S C6S 116.5(12) . . ?
C1S C6S C5S 122.5(11) . . ?
C16S C11S C12S 120.7(10) . . ?
C16S C11S Cl3 118.6(8) . . ?
C12S C11S Cl3 120.5(9) . . ?
C11S C12S C13S 118.4(11) . . ?
C11S C12S Cl4 122.2(9) . . ?
C13S C12S Cl4 119.2(9) . . ?
C12S C13S C14S 119.5(12) . . ?
C15S C14S C13S 122.1(12) . . ?
C14S C15S C16S 116.4(12) . . ?
C11S C16S C15S 122.4(11) . . ?
C413 N9 C409 111.0(6) . . ?
C413 N9 C401 109.4(6) . . ?
C409 N9 C401 107.9(5) . . ?
C413 N9 C405 108.0(5) . . ?
C409 N9 C405 110.1(6) . . ?
C401 N9 C405 110.4(5) . . ?
C402 C401 N9 115.7(5) . . ?
C401 C402 C403 110.5(6) . . ?
C404 C403 C402 112.1(6) . . ?
C406 C405 N9 114.4(5) . . ?
C407 C406 C405 110.9(5) . . ?
C408 C407 C406 111.6(6) . . ?
C410 C409 N9 114.7(6) . . ?
C411 C410 C409 109.9(5) . . ?
C410 C411 C412 112.2(6) . . ?
C414 C413 N9 116.2(6) . . ?
C415 C414 C413 111.0(5) . . ?
C416 C415 C414 113.0(6) . . ?
C505 N10 C509 113.0(8) . . ?
C505 N10 C501 109.9(7) . . ?
C509 N10 C501 107.3(7) . . ?
C505 N10 C513 109.1(7) . . ?
C509 N10 C513 107.9(6) . . ?
C501 N10 C513 109.6(7) . . ?
C502 C501 N10 117.8(7) . . ?
C501 C502 C503 110.1(8) . . ?
C502 C503 C504 113.4(9) . . ?
N10 C505 C506 117.7(7) . . ?
C507 C506 C505 113.3(8) . . ?
C508 C507 C506 112.2(8) . . ?
C510 C509 N10 114.8(7) . . ?
C511 C510 C509 111.9(7) . . ?
C512 C511 C510 114.0(7) . . ?
C514 C513 N10 116.7(7) . . ?
C513 C514 C515 110.6(8) . . ?
C516 C515 C514 114.5(9) . . ?
C713 N11 C705 100.1(15) . . ?
C609 N11 C601 106.9(7) . . ?
C609 N11 C613 111.0(9) . . ?
C601 N11 C613 111.6(8) . . ?
C609 N11 C605 110.4(9) . . ?
C601 N11 C605 108.1(9) . . ?
C613 N11 C605 108.7(7) . . ?
C713 N11 C709 122.2(18) . . ?
C705 N11 C709 114.3(19) . . ?
C713 N11 C701 103.1(18) . . ?
C705 N11 C701 106.9(19) . . ?
C709 N11 C701 108.8(14) . . ?
N11 C601 C602 117.6(9) . . ?
C601 C602 C603 114.3(10) . . ?
C604 C603 C602 109.0(11) . . ?
C606 C605 N11 117.5(9) . . ?
C607 C606 C605 108.5(9) . . ?
C606 C607 C608 110.6(10) . . ?
N11 C609 C610 116.6(9) . . ?
C609 C610 C611 113.7(10) . . ?
C610 C611 C612 111.6(11) . . ?
C614 C613 N11 116.6(9) . . ?
C613 C614 C615 110.5(10) . . ?
C614 C615 C616 113.6(10) . . ?
C702 C701 N11 121(2) . . ?
C701 C702 C703 111(3) . . ?
C702 C703 C704 122(3) . . ?
N11 C705 C706 106(2) . . ?
C707 C706 C705 106(3) . . ?
C708 C707 C706 119(3) . . ?
C710 C709 N11 120(3) . . ?
C709 C710 C711 104(2) . . ?
C710 C711 C712 89(2) . . ?
N11 C713 C714 113(2) . . ?
C713 C714 C715 112(2) . . ?
C714 C715 C716 110(2) . . ?

_refine_diff_density_max         1.404
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 996945'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_TBA_C60_InBrPc_C6H4Cl2_250K

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 In Br, C60, 3(C16 H36 N), C6 H4 Cl2, Br'
_chemical_formula_sum            'C146 H128 Br2 Cl2 In N11'
_chemical_formula_weight         2382.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.2750(10)
_cell_length_b                   17.5180(10)
_cell_length_c                   40.243(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8740(10)
_cell_angle_gamma                90
_cell_volume                     11472.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7709
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      17.17

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             4936
_exptl_transmission_factor_min   0.621
_exptl_transmission_factor_max   0.891
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_correction_T_min  0.69921
_exptl_absorpt_correction_T_max  0.90467


_exptl_special_details           
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;


_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37908
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.268
_diffrn_reflns_theta_max         17.257
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.309
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.309
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.309
_reflns_number_total             37908
_reflns_number_gt                26594
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0929P)²+89.5568P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37908
_refine_ls_number_parameters     3049
_refine_ls_number_restraints     5584
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002

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
Br1 Br 0.41117(15) 0.24923(12) 0.84696(7) 0.0854(10) Uani 1 1 d . . . . .
C901 C 0.3542(16) 0.1574(14) 0.4452(5) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C902 C 0.3276(16) 0.0945(11) 0.4666(6) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C903 C 0.3963(17) 0.0678(9) 0.4865(6) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C904 C 0.4659(15) 0.1130(11) 0.4779(6) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C905 C 0.4413(15) 0.1670(13) 0.4525(5) 0.072(10) Uani 0.295(9) 1 d DG U P A 1
C906 C 0.3036(15) 0.2162(15) 0.4389(4) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C907 C 0.2506(16) 0.0965(13) 0.4796(6) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C908 C 0.3831(17) 0.0465(8) 0.5189(7) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C909 C 0.5239(12) 0.1365(13) 0.5019(6) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C910 C 0.4735(13) 0.2401(14) 0.4523(5) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C911 C 0.3383(15) 0.2931(15) 0.4389(4) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C912 C 0.2220(13) 0.2190(16) 0.4531(5) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C913 C 0.1960(13) 0.1597(16) 0.4729(6) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C914 C 0.2375(16) 0.0741(11) 0.5138(7) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C915 C 0.3035(17) 0.0497(8) 0.5322(7) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C916 C 0.4430(16) 0.0692(10) 0.5445(6) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C917 C 0.5104(13) 0.1128(13) 0.5357(6) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C918 C 0.5565(10) 0.2134(15) 0.5016(6) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C919 C 0.5316(11) 0.2644(14) 0.4780(6) 0.080(10) Uani 0.295(9) 1 d DG U P A 1
C920 C 0.4215(15) 0.3039(13) 0.4458(4) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C921 C 0.2770(15) 0.3425(14) 0.4525(5) 0.079(10) Uani 0.295(9) 1 d DG U P A 1
C922 C 0.2056(13) 0.2964(16) 0.4614(5) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C923 C 0.1522(11) 0.1764(16) 0.5024(6) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C924 C 0.1767(13) 0.1240(13) 0.5280(6) 0.078(10) Uani 0.295(9) 1 d DG U P A 1
C925 C 0.3103(16) 0.0760(9) 0.5673(6) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C926 C 0.3979(16) 0.0868(11) 0.5737(6) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C927 C 0.5372(11) 0.1749(15) 0.5572(6) 0.071(10) Uani 0.295(9) 1 d DG U P A 1
C928 C 0.5650(9) 0.2371(16) 0.5366(6) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C929 C 0.5163(13) 0.3411(13) 0.4867(6) 0.080(10) Uani 0.295(9) 1 d DG U P A 1
C930 C 0.4467(15) 0.3672(12) 0.4665(6) 0.078(10) Uani 0.295(9) 1 d DG U P A 1
C931 C 0.3888(17) 0.4138(10) 0.4793(6) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C932 C 0.3013(16) 0.4033(11) 0.4731(6) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C933 C 0.1631(11) 0.3129(16) 0.4898(6) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C934 C 0.1350(9) 0.2516(16) 0.5105(6) 0.079(10) Uani 0.295(9) 1 d DG U P A 1
C935 C 0.1836(12) 0.1480(13) 0.5602(6) 0.079(10) Uani 0.295(9) 1 d DG U P A 1
C936 C 0.2524(15) 0.1235(12) 0.5806(6) 0.078(10) Uani 0.295(9) 1 d DG U P A 1
C937 C 0.4226(15) 0.1460(14) 0.5944(5) 0.072(10) Uani 0.295(9) 1 d DG U P A 1
C938 C 0.4944(13) 0.1926(16) 0.5857(5) 0.068(10) Uani 0.295(9) 1 d DG U P A 1
C939 C 0.5491(11) 0.3124(15) 0.5443(6) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C940 C 0.5241(13) 0.3652(13) 0.5186(6) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C941 C 0.4624(16) 0.4155(10) 0.5331(6) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C942 C 0.3975(17) 0.4394(8) 0.5142(7) 0.074(10) Uani 0.295(9) 1 d DG U P A 1
C943 C 0.2574(16) 0.4192(10) 0.5025(7) 0.076(10) Uani 0.295(9) 1 d DG U P A 1
C944 C 0.1887(13) 0.3757(13) 0.5106(7) 0.077(10) Uani 0.295(9) 1 d DG U P A 1
C945 C 0.1434(10) 0.2770(15) 0.5448(6) 0.078(10) Uani 0.295(9) 1 d DG U P A 1
C946 C 0.1665(11) 0.2267(14) 0.5686(6) 0.080(10) Uani 0.295(9) 1 d DG U P A 1
C947 C 0.2792(15) 0.1848(13) 0.6015(5) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C948 C 0.3623(15) 0.1965(14) 0.6085(4) 0.071(10) Uani 0.295(9) 1 d DG U P A 1
C949 C 0.4777(13) 0.2712(16) 0.5944(5) 0.066(10) Uani 0.295(9) 1 d DG U P A 1
C950 C 0.5043(13) 0.3303(15) 0.5738(6) 0.069(10) Uani 0.295(9) 1 d DG U P A 1
C951 C 0.4510(15) 0.3932(12) 0.5674(6) 0.068(10) Uani 0.295(9) 1 d DG U P A 1
C952 C 0.3173(17) 0.4429(8) 0.5278(7) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C953 C 0.1766(12) 0.3539(13) 0.5445(6) 0.078(10) Uani 0.295(9) 1 d DG U P A 1
C954 C 0.2259(13) 0.2495(13) 0.5943(5) 0.075(10) Uani 0.295(9) 1 d DG U P A 1
C955 C 0.3959(15) 0.2736(15) 0.6086(4) 0.072(10) Uani 0.295(9) 1 d DG U P A 1
C956 C 0.3726(16) 0.3960(11) 0.5803(6) 0.068(10) Uani 0.295(9) 1 d DG U P A 1
C957 C 0.3028(17) 0.4213(9) 0.5602(6) 0.070(10) Uani 0.295(9) 1 d DG U P A 1
C958 C 0.2329(15) 0.3763(11) 0.5688(6) 0.073(10) Uani 0.295(9) 1 d DG U P A 1
C959 C 0.2595(15) 0.3226(13) 0.5948(5) 0.070(10) Uani 0.295(9) 1 d DG U P A 1
C960 C 0.3454(16) 0.3336(13) 0.6015(5) 0.072(10) Uani 0.295(9) 1 d DG U P A 1
C801 C 0.451(3) 0.215(2) 0.4472(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C802 C 0.520(3) 0.214(2) 0.4714(11) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C803 C 0.534(3) 0.292(2) 0.4835(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C804 C 0.476(3) 0.340(2) 0.4663(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C805 C 0.424(3) 0.295(2) 0.4447(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C806 C 0.397(3) 0.158(2) 0.4467(12) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C807 C 0.529(3) 0.155(3) 0.4926(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C808 C 0.555(3) 0.303(3) 0.5157(10) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C809 C 0.438(3) 0.401(3) 0.4831(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C810 C 0.343(3) 0.310(2) 0.4405(12) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C811 C 0.310(3) 0.174(2) 0.4418(11) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C812 C 0.407(3) 0.093(2) 0.4691(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C813 C 0.472(3) 0.092(3) 0.4918(11) 0.071(13) Uani 0.175(9) 1 d D U P B 2
C814 C 0.551(3) 0.167(3) 0.5276(10) 0.071(13) Uani 0.175(9) 1 d D U P B 2
C815 C 0.564(3) 0.240(3) 0.5381(11) 0.071(13) Uani 0.175(9) 1 d D U P B 2
C816 C 0.519(3) 0.368(3) 0.5338(10) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C817 C 0.462(3) 0.413(3) 0.5171(11) 0.065(13) Uani 0.175(9) 1 d D U P B 2
C818 C 0.351(3) 0.417(3) 0.4784(11) 0.065(13) Uani 0.175(9) 1 d D U P B 2
C819 C 0.304(3) 0.373(2) 0.4584(11) 0.065(13) Uani 0.175(9) 1 d D U P B 2
C820 C 0.283(3) 0.250(2) 0.4390(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C821 C 0.266(3) 0.120(3) 0.4619(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C822 C 0.326(3) 0.070(3) 0.4790(11) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C823 C 0.456(3) 0.068(3) 0.5253(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C824 C 0.507(3) 0.114(3) 0.5477(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C825 C 0.530(3) 0.263(3) 0.5707(10) 0.071(13) Uani 0.175(9) 1 d D U P B 2
C826 C 0.503(3) 0.342(3) 0.5670(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C827 C 0.389(3) 0.440(3) 0.5349(11) 0.063(13) Uani 0.175(9) 1 d D U P B 2
C828 C 0.320(3) 0.441(3) 0.5115(11) 0.063(13) Uani 0.175(9) 1 d D U P B 2
C829 C 0.224(3) 0.351(3) 0.4682(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C830 C 0.210(3) 0.273(3) 0.4562(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C831 C 0.169(3) 0.221(3) 0.4745(10) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C832 C 0.196(3) 0.142(3) 0.4783(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C833 C 0.312(3) 0.046(3) 0.5104(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C834 C 0.380(3) 0.045(3) 0.5345(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C835 C 0.475(3) 0.136(3) 0.5772(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C836 C 0.488(3) 0.212(3) 0.5898(11) 0.070(13) Uani 0.175(9) 1 d D U P B 2
C837 C 0.434(3) 0.366(3) 0.5838(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C838 C 0.374(3) 0.416(3) 0.5670(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C839 C 0.243(3) 0.418(3) 0.5201(11) 0.063(13) Uani 0.175(9) 1 d D U P B 2
C840 C 0.194(3) 0.372(3) 0.4977(10) 0.063(13) Uani 0.175(9) 1 d D U P B 2
C841 C 0.148(3) 0.318(3) 0.5180(10) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C842 C 0.136(3) 0.245(2) 0.5072(10) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C843 C 0.182(3) 0.118(3) 0.5116(10) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C844 C 0.238(3) 0.070(3) 0.5276(11) 0.068(13) Uani 0.175(9) 1 d D U P B 2
C845 C 0.346(3) 0.068(3) 0.5666(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C846 C 0.395(3) 0.111(3) 0.5872(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C847 C 0.416(3) 0.237(3) 0.6067(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C848 C 0.389(3) 0.312(3) 0.6038(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C849 C 0.292(3) 0.392(2) 0.5769(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C850 C 0.228(3) 0.393(3) 0.5534(11) 0.064(13) Uani 0.175(9) 1 d D U P B 2
C851 C 0.171(3) 0.331(2) 0.5531(10) 0.063(13) Uani 0.175(9) 1 d D U P B 2
C852 C 0.144(3) 0.182(3) 0.5292(10) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C853 C 0.260(3) 0.084(3) 0.5618(11) 0.066(13) Uani 0.175(9) 1 d D U P B 2
C854 C 0.356(3) 0.174(3) 0.6052(12) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C855 C 0.301(3) 0.328(2) 0.5995(11) 0.065(13) Uani 0.175(9) 1 d D U P B 2
C856 C 0.178(3) 0.270(2) 0.5740(11) 0.061(13) Uani 0.175(9) 1 d D U P B 2
C857 C 0.166(3) 0.192(2) 0.5620(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C858 C 0.224(3) 0.143(2) 0.5786(11) 0.069(13) Uani 0.175(9) 1 d D U P B 2
C859 C 0.275(3) 0.192(2) 0.6012(11) 0.067(13) Uani 0.175(9) 1 d D U P B 2
C860 C 0.246(3) 0.269(2) 0.5984(11) 0.062(13) Uani 0.175(9) 1 d D U P B 2
C701 C 0.243(2) 0.2122(17) 0.5968(8) 0.088(10) Uani 0.353(9) 1 d D U P C 3
C702 C 0.2657(19) 0.1341(18) 0.5865(8) 0.086(10) Uani 0.353(9) 1 d D U P C 3
C703 C 0.215(2) 0.1123(18) 0.5579(8) 0.086(10) Uani 0.353(9) 1 d D U P C 3
C704 C 0.161(2) 0.1758(17) 0.5502(7) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C705 C 0.178(2) 0.2376(16) 0.5733(8) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C706 C 0.3014(18) 0.2601(17) 0.6072(9) 0.085(10) Uani 0.353(9) 1 d D U P C 3
C707 C 0.3441(18) 0.1110(19) 0.5890(8) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C708 C 0.250(2) 0.070(2) 0.5336(7) 0.089(10) Uani 0.353(9) 1 d D U P C 3
C709 C 0.144(2) 0.1957(17) 0.5171(7) 0.090(10) Uani 0.353(9) 1 d D U P C 3
C710 C 0.176(2) 0.3115(17) 0.5634(7) 0.081(10) Uani 0.353(9) 1 d D U P C 3
C711 C 0.2979(18) 0.3394(18) 0.5969(9) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C712 C 0.3863(19) 0.2350(17) 0.6101(9) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C713 C 0.4081(19) 0.1621(18) 0.6011(9) 0.086(10) Uani 0.353(9) 1 d D U P C 3
C714 C 0.3817(19) 0.065(2) 0.5626(8) 0.092(10) Uani 0.353(9) 1 d D U P C 3
C715 C 0.3325(19) 0.046(2) 0.5361(7) 0.089(10) Uani 0.353(9) 1 d D U P C 3
C716 C 0.230(2) 0.088(2) 0.4987(7) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C717 C 0.178(2) 0.1495(18) 0.4916(8) 0.090(10) Uani 0.353(9) 1 d D U P C 3
C718 C 0.141(2) 0.2750(17) 0.5070(7) 0.088(10) Uani 0.353(9) 1 d D U P C 3
C719 C 0.158(2) 0.3318(18) 0.5284(7) 0.089(10) Uani 0.353(9) 1 d D U P C 3
C720 C 0.237(2) 0.3650(18) 0.5750(8) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C721 C 0.3828(19) 0.3640(18) 0.5930(8) 0.078(10) Uani 0.353(9) 1 d D U P C 3
C722 C 0.4371(19) 0.2986(18) 0.6007(9) 0.080(10) Uani 0.353(9) 1 d D U P C 3
C723 C 0.480(2) 0.1508(19) 0.5815(9) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C724 C 0.465(2) 0.090(2) 0.5583(8) 0.091(10) Uani 0.353(9) 1 d D U P C 3
C725 C 0.3692(18) 0.051(2) 0.5021(7) 0.085(10) Uani 0.353(9) 1 d D U P C 3
C726 C 0.3029(19) 0.076(2) 0.4801(8) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C727 C 0.198(2) 0.1994(18) 0.4636(8) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C728 C 0.176(2) 0.2773(17) 0.4726(8) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C729 C 0.208(2) 0.395(2) 0.5193(7) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C730 C 0.259(2) 0.416(2) 0.5479(7) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C731 C 0.3369(18) 0.439(2) 0.5450(7) 0.078(10) Uani 0.353(9) 1 d D U P C 3
C732 C 0.4029(19) 0.412(2) 0.5672(7) 0.078(10) Uani 0.353(9) 1 d D U P C 3
C733 C 0.507(2) 0.2879(18) 0.5835(8) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C734 C 0.530(2) 0.2102(17) 0.5737(8) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C735 C 0.497(2) 0.095(2) 0.5273(7) 0.092(10) Uani 0.353(9) 1 d D U P C 3
C736 C 0.449(2) 0.073(2) 0.4985(7) 0.091(10) Uani 0.353(9) 1 d D U P C 3
C737 C 0.3222(19) 0.1237(18) 0.4536(9) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C738 C 0.2682(18) 0.1884(18) 0.4454(9) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C739 C 0.224(2) 0.3379(18) 0.4650(8) 0.085(10) Uani 0.353(9) 1 d D U P C 3
C740 C 0.2405(19) 0.398(2) 0.4885(7) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C741 C 0.3252(18) 0.423(2) 0.4845(8) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C742 C 0.3728(18) 0.443(2) 0.5111(7) 0.081(10) Uani 0.353(9) 1 d D U P C 3
C743 C 0.476(2) 0.400(2) 0.5485(7) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C744 C 0.528(2) 0.3396(18) 0.5566(8) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C745 C 0.565(2) 0.2156(17) 0.5406(7) 0.088(10) Uani 0.353(9) 1 d D U P C 3
C746 C 0.549(2) 0.1580(18) 0.5186(7) 0.092(10) Uani 0.353(9) 1 d D U P C 3
C747 C 0.468(2) 0.1234(19) 0.4711(8) 0.086(10) Uani 0.353(9) 1 d D U P C 3
C748 C 0.4075(18) 0.1497(18) 0.4501(9) 0.087(10) Uani 0.353(9) 1 d D U P C 3
C749 C 0.3213(18) 0.2535(17) 0.4365(9) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C750 C 0.2986(18) 0.3265(18) 0.4460(9) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C751 C 0.3616(17) 0.3768(19) 0.4579(8) 0.077(9) Uani 0.353(9) 1 d D U P C 3
C752 C 0.456(2) 0.420(2) 0.5139(7) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C753 C 0.563(2) 0.2943(17) 0.5303(7) 0.088(10) Uani 0.353(9) 1 d D U P C 3
C754 C 0.531(2) 0.1777(17) 0.4837(8) 0.084(10) Uani 0.353(9) 1 d D U P C 3
C755 C 0.4051(18) 0.2283(17) 0.4390(9) 0.086(10) Uani 0.353(9) 1 d D U P C 3
C756 C 0.4415(19) 0.3558(18) 0.4606(8) 0.081(10) Uani 0.353(9) 1 d D U P C 3
C757 C 0.493(2) 0.3765(18) 0.4899(7) 0.080(10) Uani 0.353(9) 1 d D U P C 3
C758 C 0.545(2) 0.3134(17) 0.4978(7) 0.082(10) Uani 0.353(9) 1 d D U P C 3
C759 C 0.527(2) 0.2515(16) 0.4733(8) 0.085(10) Uani 0.353(9) 1 d D U P C 3
C760 C 0.465(2) 0.2784(17) 0.4505(8) 0.083(10) Uani 0.353(9) 1 d D U P C 3
C601 C 0.493(3) 0.386(2) 0.5043(10) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C602 C 0.530(3) 0.354(3) 0.5346(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C603 C 0.482(3) 0.375(3) 0.5632(10) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C604 C 0.416(3) 0.423(3) 0.5510(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C605 C 0.421(3) 0.431(3) 0.5154(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C606 C 0.491(3) 0.347(2) 0.4761(11) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C607 C 0.564(3) 0.283(2) 0.5334(11) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C608 C 0.470(3) 0.324(3) 0.5880(11) 0.056(13) Uani 0.176(9) 1 d D U P D 4
C609 C 0.337(3) 0.418(3) 0.5647(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C610 C 0.352(3) 0.432(3) 0.4956(11) 0.056(13) Uani 0.176(9) 1 d D U P D 4
C611 C 0.417(3) 0.349(2) 0.4551(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C612 C 0.527(3) 0.271(2) 0.4747(11) 0.064(13) Uani 0.176(9) 1 d D U P D 4
C613 C 0.562(3) 0.240(2) 0.5028(10) 0.064(13) Uani 0.176(9) 1 d D U P D 4
C614 C 0.551(3) 0.228(3) 0.5603(10) 0.062(13) Uani 0.176(9) 1 d D U P D 4
C615 C 0.506(3) 0.250(3) 0.5869(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C616 C 0.390(3) 0.319(2) 0.6036(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C617 C 0.326(3) 0.365(2) 0.5914(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C618 C 0.265(3) 0.420(3) 0.5435(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C619 C 0.270(3) 0.425(3) 0.5102(10) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C620 C 0.348(3) 0.390(3) 0.4651(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C621 C 0.408(3) 0.274(2) 0.4407(11) 0.055(12) Uani 0.176(9) 1 d D U P D 4
C622 C 0.476(3) 0.225(2) 0.4532(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C623 C 0.547(3) 0.161(2) 0.5105(10) 0.064(13) Uani 0.176(9) 1 d D U P D 4
C624 C 0.541(3) 0.153(2) 0.5462(10) 0.062(13) Uani 0.176(9) 1 d D U P D 4
C625 C 0.445(3) 0.195(2) 0.6006(11) 0.056(13) Uani 0.176(9) 1 d D U P D 4
C626 C 0.375(3) 0.240(2) 0.6107(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C627 C 0.244(3) 0.333(2) 0.5880(11) 0.061(13) Uani 0.176(9) 1 d D U P D 4
C628 C 0.205(3) 0.365(2) 0.5585(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C629 C 0.219(3) 0.380(3) 0.4891(11) 0.059(13) Uani 0.176(9) 1 d D U P D 4
C630 C 0.268(3) 0.357(3) 0.4607(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C631 C 0.260(3) 0.287(2) 0.4465(11) 0.056(12) Uani 0.176(9) 1 d D U P D 4
C632 C 0.331(3) 0.242(2) 0.4367(11) 0.056(12) Uani 0.176(9) 1 d D U P D 4
C633 C 0.462(3) 0.150(2) 0.4600(11) 0.055(13) Uani 0.176(9) 1 d D U P D 4
C634 C 0.500(3) 0.117(2) 0.4897(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C635 C 0.485(3) 0.103(3) 0.5585(11) 0.059(13) Uani 0.176(9) 1 d D U P D 4
C636 C 0.437(3) 0.123(3) 0.5869(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C637 C 0.297(3) 0.209(2) 0.6074(11) 0.055(13) Uani 0.176(9) 1 d D U P D 4
C638 C 0.229(3) 0.257(2) 0.5951(11) 0.059(13) Uani 0.176(9) 1 d D U P D 4
C639 C 0.158(3) 0.322(2) 0.5374(10) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C640 C 0.164(3) 0.330(2) 0.5017(10) 0.061(13) Uani 0.176(9) 1 d D U P D 4
C641 C 0.154(3) 0.254(3) 0.4871(10) 0.060(12) Uani 0.176(9) 1 d D U P D 4
C642 C 0.200(3) 0.233(3) 0.4608(11) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C643 C 0.316(3) 0.164(2) 0.4443(11) 0.055(12) Uani 0.176(9) 1 d D U P D 4
C644 C 0.381(3) 0.117(2) 0.4555(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C645 C 0.440(3) 0.063(2) 0.5032(10) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C646 C 0.435(3) 0.057(3) 0.5367(10) 0.058(13) Uani 0.176(9) 1 d D U P D 4
C647 C 0.355(3) 0.092(2) 0.5833(11) 0.056(13) Uani 0.176(9) 1 d D U P D 4
C648 C 0.288(3) 0.133(2) 0.5927(11) 0.054(13) Uani 0.176(9) 1 d D U P D 4
C649 C 0.178(3) 0.210(2) 0.5730(11) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C650 C 0.143(3) 0.243(2) 0.5445(10) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C651 C 0.142(3) 0.200(2) 0.5145(10) 0.063(13) Uani 0.176(9) 1 d D U P D 4
C652 C 0.235(3) 0.159(3) 0.4590(11) 0.055(12) Uani 0.176(9) 1 d D U P D 4
C653 C 0.368(3) 0.065(3) 0.4824(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C654 C 0.353(3) 0.050(3) 0.5515(11) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C655 C 0.213(3) 0.135(2) 0.5717(11) 0.060(13) Uani 0.176(9) 1 d D U P D 4
C656 C 0.175(3) 0.129(3) 0.5124(10) 0.061(13) Uani 0.176(9) 1 d D U P D 4
C657 C 0.225(3) 0.106(3) 0.4839(10) 0.059(13) Uani 0.176(9) 1 d D U P D 4
C658 C 0.291(3) 0.059(3) 0.4959(10) 0.057(13) Uani 0.176(9) 1 d D U P D 4
C659 C 0.283(3) 0.052(3) 0.5326(10) 0.059(13) Uani 0.176(9) 1 d D U P D 4
C660 C 0.212(3) 0.095(3) 0.5424(10) 0.059(13) Uani 0.176(9) 1 d D U P D 4
In1 In 0.93021(8) 0.23445(7) 0.74439(3) 0.0378(6) Uani 1 1 d . U . . .
Br2 Br 0.78876(15) 0.20508(15) 0.72291(6) 0.0809(10) Uani 1 1 d . U . . .
N305 N 0.9320(9) 0.3207(9) 0.7818(4) 0.039(4) Uani 1 1 d . U . . .
C314 C 0.9362(11) 0.1037(12) 0.8361(5) 0.039(5) Uani 1 1 d . U . . .
C330 C 0.9328(14) 0.0129(13) 0.8796(6) 0.069(7) Uani 1 1 d . U . . .
H330 H 0.9236 -0.0002 0.9019 0.083 Uiso 1 1 calc R U . . .
C310 C 1.0336(11) 0.3794(11) 0.6681(5) 0.035(5) Uani 1 1 d . U . . .
N306 N 0.9179(9) 0.2439(10) 0.8316(4) 0.038(4) Uani 1 1 d . U . . .
N307 N 0.9539(9) 0.1600(9) 0.7853(4) 0.034(4) Uani 1 1 d . U . . .
C313 C 0.9135(12) 0.3830(12) 0.8310(6) 0.043(6) Uani 1 1 d . U . . .
C318 C 1.0656(12) 0.3985(13) 0.6371(5) 0.053(6) Uani 1 1 d . U . . .
H318 H 1.0866 0.3608 0.6230 0.064 Uiso 1 1 calc R U . . .
N303 N 0.9900(9) 0.3196(9) 0.7157(4) 0.042(4) Uani 1 1 d . U . . .
N301 N 1.0112(9) 0.1581(9) 0.7193(4) 0.035(4) Uani 1 1 d . U . . .
C321 C 0.9017(13) 0.4035(13) 0.8641(6) 0.060(7) Uani 1 1 d . U . . .
H321 H 0.8943 0.3661 0.8805 0.071 Uiso 1 1 calc R U . . .
C322 C 0.9218(13) 0.0871(12) 0.8695(5) 0.054(6) Uani 1 1 d . U . . .
H322 H 0.9053 0.1252 0.8844 0.065 Uiso 1 1 calc R U . . .
C331 C 0.9571(14) -0.0431(13) 0.8575(6) 0.065(7) Uani 1 1 d . U . . .
H331 H 0.9640 -0.0934 0.8652 0.078 Uiso 1 1 calc R U . . .
C315 C 0.9614(11) 0.0474(12) 0.8139(5) 0.035(5) Uani 1 1 d . U . . .
C301 C 1.0446(12) 0.1732(12) 0.6886(5) 0.034(5) Uani 1 1 d . U . . .
C305 C 0.9196(12) 0.3093(13) 0.8149(6) 0.040(6) Uani 1 1 d . U . . .
C324 C 1.0970(12) -0.0283(12) 0.6961(5) 0.051(6) Uani 1 1 d . U . . .
H324 H 1.0896 -0.0666 0.7121 0.061 Uiso 1 1 calc R U . . .
N308 N 1.0042(9) 0.0472(8) 0.7555(5) 0.035(4) Uani 1 1 d . U . . .
C309 C 1.0800(13) 0.1031(12) 0.6764(5) 0.043(6) Uani 1 1 d . U . . .
C332 C 1.1372(13) -0.0423(12) 0.6668(6) 0.063(7) Uani 1 1 d . U . . .
H332 H 1.1562 -0.0920 0.6625 0.075 Uiso 1 1 calc R U . . .
C327 C 1.0359(13) 0.5284(13) 0.6494(6) 0.058(7) Uani 1 1 d . U . . .
H327 H 1.0370 0.5796 0.6425 0.069 Uiso 1 1 calc R U . . .
C316 C 1.0675(12) 0.0470(12) 0.7007(5) 0.040(6) Uani 1 1 d . U . . .
N302 N 1.0478(9) 0.2396(10) 0.6727(4) 0.037(4) Uani 1 1 d . U . . .
C304 C 0.9366(12) 0.3975(13) 0.7753(6) 0.042(6) Uani 1 1 d . U . . .
C320 C 0.9194(13) 0.5158(12) 0.8147(6) 0.065(7) Uani 1 1 d . U . . .
H320 H 0.9244 0.5537 0.7983 0.078 Uiso 1 1 calc R U . . .
C312 C 0.9228(12) 0.4380(12) 0.8064(5) 0.043(6) Uani 1 1 d . U . . .
C319 C 1.0051(12) 0.5117(11) 0.6803(6) 0.049(6) Uani 1 1 d . U . . .
H319 H 0.9854 0.5502 0.6944 0.058 Uiso 1 1 calc R U . . .
C329 C 0.9012(15) 0.4795(14) 0.8720(6) 0.075(8) Uani 1 1 d . U . . .
H329 H 0.8957 0.4945 0.8943 0.090 Uiso 1 1 calc R U . . .
C311 C 1.0046(11) 0.4349(12) 0.6897(5) 0.038(5) Uani 1 1 d . U . . .
C307 C 0.9734(12) 0.0823(12) 0.7820(5) 0.035(5) Uani 1 1 d . U . . .
C328 C 0.9087(15) 0.5347(13) 0.8474(6) 0.075(8) Uani 1 1 d . U . . .
H328 H 0.9064 0.5865 0.8534 0.090 Uiso 1 1 calc R U . . .
C306 C 0.9335(11) 0.1764(13) 0.8176(5) 0.037(5) Uani 1 1 d . U . . .
N304 N 0.9544(10) 0.4324(9) 0.7469(5) 0.047(5) Uani 1 1 d . U . . .
C317 C 1.1211(14) 0.0859(12) 0.6476(6) 0.065(7) Uani 1 1 d . U . . .
H317 H 1.1287 0.1232 0.6311 0.078 Uiso 1 1 calc R U . . .
C303 C 0.9783(12) 0.3973(13) 0.7201(6) 0.039(6) Uani 1 1 d . U . . .
C302 C 1.0247(12) 0.3056(13) 0.6850(6) 0.037(5) Uani 1 1 d . U . . .
C325 C 1.1503(14) 0.0139(13) 0.6436(6) 0.074(8) Uani 1 1 d . U . . .
H325 H 1.1802 0.0021 0.6244 0.089 Uiso 1 1 calc R U . . .
C308 C 1.0239(12) 0.0824(12) 0.7276(6) 0.036(5) Uani 1 1 d . U . . .
C323 C 0.9711(12) -0.0274(12) 0.8255(6) 0.046(6) Uani 1 1 d . U . . .
H323 H 0.9874 -0.0664 0.8109 0.055 Uiso 1 1 calc R U . . .
C326 C 1.0654(13) 0.4728(14) 0.6282(6) 0.062(7) Uani 1 1 d . U . . .
H326 H 1.0854 0.4870 0.6073 0.075 Uiso 1 1 calc R U . . .
Cl6S Cl 0.9553(6) 0.3341(8) 0.5564(3) 0.202(5) Uani 1 1 d . U . . .
Cl1S Cl 0.7865(11) 0.4130(8) 0.5392(5) 0.339(10) Uani 1 1 d . U . . .
C4S C 0.820(2) 0.2861(17) 0.6349(5) 0.23(2) Uani 1 1 d G U . . .
H4S H 0.8266 0.2581 0.6547 0.281 Uiso 1 1 calc R U . . .
C5S C 0.8856(15) 0.2930(14) 0.6133(7) 0.168(14) Uani 1 1 d G U . . .
H5S H 0.9361 0.2695 0.6184 0.201 Uiso 1 1 calc R U . . .
C6S C 0.8761(14) 0.3345(15) 0.5840(6) 0.119(10) Uani 1 1 d G U . . .
C1S C 0.801(2) 0.3692(13) 0.5764(6) 0.170(13) Uani 1 1 d G U . . .
C3S C 0.7360(13) 0.3623(17) 0.5981(9) 0.223(16) Uani 1 1 d G U . . .
H3S H 0.6854 0.3857 0.5929 0.268 Uiso 1 1 calc R U . . .
C2S C 0.7454(18) 0.321(2) 0.6273(8) 0.37(4) Uani 1 1 d G U . . .
H2S H 0.7012 0.3162 0.6420 0.447 Uiso 1 1 calc R U . . .
C401 C 0.6218(15) 0.404(2) 0.8249(7) 0.188(17) Uani 1 1 d D U . . .
H40A H 0.5969 0.4495 0.8146 0.225 Uiso 1 1 calc R U . . .
H40B H 0.5794 0.3788 0.8379 0.225 Uiso 1 1 calc R U . . .
C402 C 0.689(2) 0.429(2) 0.8478(8) 0.21(2) Uani 1 1 d D U . . .
H40C H 0.7096 0.3854 0.8605 0.254 Uiso 1 1 calc R U . . .
H40D H 0.7344 0.4502 0.8350 0.254 Uiso 1 1 calc R U . . .
C403 C 0.658(3) 0.488(2) 0.8710(9) 0.21(2) Uani 1 1 d D U . . .
H41E H 0.6980 0.4937 0.8893 0.254 Uiso 1 1 calc R U . . .
H40F H 0.6066 0.4700 0.8804 0.254 Uiso 1 1 calc R U . . .
C404 C 0.643(3) 0.565(2) 0.8562(11) 0.23(2) Uani 1 1 d D U . . .
H40G H 0.6194 0.5985 0.8727 0.348 Uiso 1 1 calc R U . . .
H40H H 0.6056 0.5606 0.8374 0.348 Uiso 1 1 calc R U . . .
H40I H 0.6948 0.5866 0.8488 0.348 Uiso 1 1 calc R U . . .
C405 C 0.7100(15) 0.3921(14) 0.7745(6) 0.104(8) Uani 1 1 d D U . . .
H40J H 0.7591 0.4039 0.7879 0.124 Uiso 1 1 calc R U . . .
H40K H 0.7269 0.3558 0.7574 0.124 Uiso 1 1 calc R U . . .
C406 C 0.6847(18) 0.4643(16) 0.7570(7) 0.131(11) Uani 1 1 d D U . . .
H40L H 0.6333 0.4547 0.7447 0.158 Uiso 1 1 calc R U . . .
H40M H 0.6736 0.5034 0.7738 0.158 Uiso 1 1 calc R U . . .
C407 C 0.747(2) 0.4950(17) 0.7334(8) 0.141(12) Uani 1 1 d D U . . .
H40N H 0.7305 0.5468 0.7270 0.170 Uiso 1 1 calc R U . . .
H40O H 0.8000 0.4984 0.7450 0.170 Uiso 1 1 calc R U . . .
C408 C 0.7565(19) 0.4506(19) 0.7041(7) 0.153(13) Uani 1 1 d D U . . .
H40P H 0.7987 0.4733 0.6905 0.230 Uiso 1 1 calc R U . . .
H40Q H 0.7050 0.4493 0.6917 0.230 Uiso 1 1 calc R U . . .
H40R H 0.7725 0.3990 0.7102 0.230 Uiso 1 1 calc R U . . .
C409 C 0.6962(15) 0.2822(16) 0.8116(7) 0.130(10) Uani 1 1 d D U . . .
H40S H 0.7465 0.3014 0.8223 0.156 Uiso 1 1 calc R U . . .
H40T H 0.7129 0.2497 0.7930 0.156 Uiso 1 1 calc R U . . .
C410 C 0.6509(17) 0.232(2) 0.8367(9) 0.190(18) Uani 1 1 d D U . . .
H41A H 0.6320 0.2640 0.8551 0.228 Uiso 1 1 calc R U . . .
H41B H 0.6025 0.2093 0.8259 0.228 Uiso 1 1 calc R U . . .
C411 C 0.7045(19) 0.172(2) 0.8496(9) 0.194(19) Uani 1 1 d D U . . .
H41C H 0.7511 0.1967 0.8610 0.233 Uiso 1 1 calc R U . . .
H41D H 0.7265 0.1443 0.8306 0.233 Uiso 1 1 calc R U . . .
C412 C 0.668(2) 0.114(2) 0.8734(9) 0.24(2) Uani 1 1 d D U . . .
H41Z H 0.7093 0.0746 0.8783 0.358 Uiso 1 1 calc R U . . .
H41F H 0.6204 0.0901 0.8632 0.358 Uiso 1 1 calc R U . . .
H41G H 0.6530 0.1387 0.8938 0.358 Uiso 1 1 calc R U . . .
C413 C 0.5747(13) 0.3266(16) 0.7779(6) 0.114(10) Uani 1 1 d D U . . .
H41H H 0.5378 0.2998 0.7929 0.136 Uiso 1 1 calc R U . . .
H41I H 0.5462 0.3731 0.7705 0.136 Uiso 1 1 calc R U . . .
C414 C 0.5868(16) 0.2778(19) 0.7485(7) 0.156(14) Uani 1 1 d D U . . .
H41J H 0.6071 0.2279 0.7560 0.187 Uiso 1 1 calc R U . . .
H41K H 0.6292 0.3008 0.7347 0.187 Uiso 1 1 calc R U . . .
C415 C 0.5115(15) 0.2663(15) 0.7279(7) 0.106(9) Uani 1 1 d D U . . .
H41L H 0.4745 0.2325 0.7401 0.127 Uiso 1 1 calc R U . . .
H41M H 0.4837 0.3157 0.7255 0.127 Uiso 1 1 calc R U . . .
C416 C 0.5227(18) 0.2347(14) 0.6952(7) 0.123(11) Uani 1 1 d D U . . .
H41N H 0.4694 0.2262 0.6847 0.185 Uiso 1 1 calc R U . . .
H41O H 0.5519 0.1866 0.6970 0.185 Uiso 1 1 calc R U . . .
H41P H 0.5542 0.2701 0.6819 0.185 Uiso 1 1 calc R U . . .
N401 N 0.6491(12) 0.3500(13) 0.7974(5) 0.111(7) Uani 1 1 d D U . . .
C501 C 0.2608(12) 0.0884(11) 0.8365(5) 0.050(6) Uani 1 1 d . U . . .
H50A H 0.2943 0.1347 0.8381 0.060 Uiso 1 1 calc R U . . .
H50B H 0.2958 0.0452 0.8429 0.060 Uiso 1 1 calc R U . . .
C502 C 0.1905(15) 0.0947(12) 0.8618(6) 0.074(7) Uani 1 1 d . U . . .
H50C H 0.1580 0.1405 0.8569 0.089 Uiso 1 1 calc R U . . .
H50D H 0.1542 0.0503 0.8593 0.089 Uiso 1 1 calc R U . . .
C503 C 0.2212(16) 0.0985(13) 0.8963(6) 0.082(8) Uani 1 1 d . U . . .
H50E H 0.2635 0.1382 0.8978 0.098 Uiso 1 1 calc R U . . .
H50F H 0.2474 0.0497 0.9020 0.098 Uiso 1 1 calc R U . . .
C505 C 0.3124(12) 0.0812(11) 0.7793(5) 0.050(6) Uani 1 1 d . U . . .
H50G H 0.3398 0.1302 0.7832 0.060 Uiso 1 1 calc R U . . .
H50H H 0.3500 0.0407 0.7867 0.060 Uiso 1 1 calc R U . . .
C504 C 0.1564(16) 0.1152(13) 0.9214(6) 0.104(10) Uani 1 1 d . U . . .
H50I H 0.1812 0.1162 0.9435 0.156 Uiso 1 1 calc R U . . .
H50J H 0.1146 0.0758 0.9203 0.156 Uiso 1 1 calc R U . . .
H50K H 0.1316 0.1644 0.9166 0.156 Uiso 1 1 calc R U . . .
C506 C 0.2957(13) 0.0722(11) 0.7426(5) 0.057(6) Uani 1 1 d . U . . .
H50L H 0.2685 0.0231 0.7385 0.069 Uiso 1 1 calc R U . . .
H50M H 0.2584 0.1128 0.7350 0.069 Uiso 1 1 calc R U . . .
C507 C 0.3738(14) 0.0757(12) 0.7231(5) 0.068(7) Uani 1 1 d . U . . .
H50N H 0.4104 0.0345 0.7305 0.082 Uiso 1 1 calc R U . . .
H50O H 0.4015 0.1243 0.7278 0.082 Uiso 1 1 calc R U . . .
C508 C 0.3589(15) 0.0686(12) 0.6859(5) 0.085(8) Uani 1 1 d . U . . .
H50P H 0.4111 0.0710 0.6745 0.128 Uiso 1 1 calc R U . . .
H50Q H 0.3239 0.1101 0.6783 0.128 Uiso 1 1 calc R U . . .
H50R H 0.3324 0.0202 0.6811 0.128 Uiso 1 1 calc R U . . .
C509 C 0.1892(12) 0.0018(10) 0.7953(5) 0.050(6) Uani 1 1 d . U . . .
H50S H 0.1390 0.0023 0.8085 0.060 Uiso 1 1 calc R U . . .
H50T H 0.1725 -0.0022 0.7719 0.060 Uiso 1 1 calc R U . . .
C510 C 0.2385(13) -0.0685(10) 0.8046(5) 0.057(6) Uani 1 1 d . U . . .
H51A H 0.2877 -0.0711 0.7909 0.069 Uiso 1 1 calc R U . . .
H51B H 0.2562 -0.0651 0.8279 0.069 Uiso 1 1 calc R U . . .
C511 C 0.1882(13) -0.1396(11) 0.7995(6) 0.071(7) Uani 1 1 d . U . . .
H51C H 0.1664 -0.1404 0.7766 0.086 Uiso 1 1 calc R U . . .
H51D H 0.1414 -0.1387 0.8145 0.086 Uiso 1 1 calc R U . . .
C512 C 0.2388(15) -0.2124(11) 0.8059(6) 0.087(8) Uani 1 1 d . U . . .
H51E H 0.2040 -0.2569 0.8027 0.130 Uiso 1 1 calc R U . . .
H51F H 0.2604 -0.2119 0.8285 0.130 Uiso 1 1 calc R U . . .
H51G H 0.2840 -0.2145 0.7905 0.130 Uiso 1 1 calc R U . . .
C513 C 0.1722(12) 0.1405(10) 0.7897(5) 0.052(6) Uani 1 1 d . U . . .
H51H H 0.1534 0.1298 0.7669 0.063 Uiso 1 1 calc R U . . .
H51I H 0.1242 0.1377 0.8041 0.063 Uiso 1 1 calc R U . . .
C514 C 0.2065(13) 0.2223(11) 0.7910(5) 0.058(6) Uani 1 1 d . U . . .
H51J H 0.2299 0.2326 0.8131 0.069 Uiso 1 1 calc R U . . .
H51K H 0.2502 0.2280 0.7747 0.069 Uiso 1 1 calc R U . . .
C515 C 0.1392(13) 0.2774(11) 0.7836(6) 0.063(6) Uani 1 1 d . U . . .
H51L H 0.0959 0.2712 0.8000 0.076 Uiso 1 1 calc R U . . .
H51M H 0.1154 0.2659 0.7617 0.076 Uiso 1 1 calc R U . . .
C516 C 0.1689(14) 0.3601(11) 0.7841(6) 0.087(8) Uani 1 1 d . U . . .
H51N H 0.1230 0.3938 0.7792 0.130 Uiso 1 1 calc R U . . .
H51O H 0.2107 0.3669 0.7674 0.130 Uiso 1 1 calc R U . . .
H51P H 0.1918 0.3720 0.8058 0.130 Uiso 1 1 calc R U . . .
N501 N 0.2335(10) 0.0778(9) 0.8004(4) 0.047(4) Uani 1 1 d . U . . .
C101 C 0.303(4) 0.295(4) 0.9832(11) 0.16(2) Uani 0.396(17) 1 d D U P E -1
H10A H 0.2547 0.3272 0.9809 0.192 Uiso 0.396(17) 1 calc R U P E -1
H10B H 0.2848 0.2422 0.9789 0.192 Uiso 0.396(17) 1 calc R U P E -1
C102 C 0.326(5) 0.297(5) 1.0169(10) 0.18(2) Uani 0.396(17) 1 d D U P E -1
H10C H 0.3710 0.3339 1.0197 0.219 Uiso 0.396(17) 1 calc R U P E -1
H10D H 0.3476 0.2467 1.0233 0.219 Uiso 0.396(17) 1 calc R U P E -1
C103 C 0.259(6) 0.318(4) 1.0398(15) 0.12(2) Uani 0.396(17) 1 d D U P E -1
H10E H 0.2064 0.3052 1.0290 0.140 Uiso 0.396(17) 1 calc R U P E -1
H10F H 0.2641 0.2857 1.0597 0.140 Uiso 0.396(17) 1 calc R U P E -1
C104 C 0.256(6) 0.399(4) 1.051(2) 0.125(18) Uani 0.396(17) 1 d D U P E -1
H10G H 0.2141 0.4047 1.0674 0.187 Uiso 0.396(17) 1 calc R U P E -1
H10H H 0.2424 0.4309 1.0317 0.187 Uiso 0.396(17) 1 calc R U P E -1
H10I H 0.3088 0.4136 1.0599 0.187 Uiso 0.396(17) 1 calc R U P E -1
C105 C 0.412(4) 0.384(3) 0.9625(16) 0.17(2) Uani 0.396(17) 1 d D U P E -1
H10J H 0.3811 0.4115 0.9793 0.200 Uiso 0.396(17) 1 calc R U P E -1
H10K H 0.4590 0.3614 0.9745 0.200 Uiso 0.396(17) 1 calc R U P E -1
C106 C 0.447(5) 0.440(4) 0.944(2) 0.19(3) Uani 0.396(17) 1 d D U P E -1
H10L H 0.4028 0.4772 0.9396 0.230 Uiso 0.396(17) 1 calc R U P E -1
H10M H 0.4611 0.4174 0.9230 0.230 Uiso 0.396(17) 1 calc R U P E -1
C107 C 0.520(5) 0.486(4) 0.956(3) 0.20(3) Uani 0.396(17) 1 d D U P E -1
H10N H 0.5232 0.4827 0.9799 0.239 Uiso 0.396(17) 1 calc R U P E -1
H10O H 0.5691 0.4606 0.9470 0.239 Uiso 0.396(17) 1 calc R U P E -1
C108 C 0.523(6) 0.562(3) 0.947(3) 0.17(2) Uani 0.396(17) 1 d D U P E -1
H10P H 0.5730 0.5843 0.9552 0.257 Uiso 0.396(17) 1 calc R U P E -1
H10Q H 0.4758 0.5881 0.9558 0.257 Uiso 0.396(17) 1 calc R U P E -1
H10R H 0.5210 0.5659 0.9226 0.257 Uiso 0.396(17) 1 calc R U P E -1
C109 C 0.422(3) 0.247(3) 0.9495(17) 0.15(2) Uani 0.396(17) 1 d D U P E -1
H10S H 0.4260 0.2391 0.9255 0.177 Uiso 0.396(17) 1 calc R U P E -1
H10T H 0.4761 0.2645 0.9574 0.177 Uiso 0.396(17) 1 calc R U P E -1
C110 C 0.406(5) 0.175(3) 0.9647(19) 0.13(2) Uani 0.396(17) 1 d D U P E -1
H11A H 0.4317 0.1772 0.9868 0.159 Uiso 0.396(17) 1 calc R U P E -1
H11B H 0.3463 0.1739 0.9684 0.159 Uiso 0.396(17) 1 calc R U P E -1
C111 C 0.424(4) 0.105(3) 0.953(2) 0.13(2) Uani 0.396(17) 1 d D U P E -1
H11C H 0.4014 0.1019 0.9303 0.153 Uiso 0.396(17) 1 calc R U P E -1
H11D H 0.3935 0.0678 0.9663 0.153 Uiso 0.396(17) 1 calc R U P E -1
C112 C 0.519(4) 0.077(4) 0.952(2) 0.14(2) Uani 0.396(17) 1 d D U P E -1
H11E H 0.5212 0.0268 0.9418 0.204 Uiso 0.396(17) 1 calc R U P E -1
H11F H 0.5410 0.0742 0.9744 0.204 Uiso 0.396(17) 1 calc R U P E -1
H11G H 0.5505 0.1127 0.9391 0.204 Uiso 0.396(17) 1 calc R U P E -1
C113 C 0.309(3) 0.325(4) 0.9238(11) 0.17(2) Uani 0.396(17) 1 d D U P E -1
H11H H 0.3419 0.3567 0.9092 0.202 Uiso 0.396(17) 1 calc R U P E -1
H11I H 0.3064 0.2741 0.9135 0.202 Uiso 0.396(17) 1 calc R U P E -1
C114 C 0.230(4) 0.353(6) 0.9219(18) 0.12(2) Uani 0.396(17) 1 d D U P E -1
H11J H 0.2303 0.4030 0.9332 0.143 Uiso 0.396(17) 1 calc R U P E -1
H11K H 0.1947 0.3195 0.9347 0.143 Uiso 0.396(17) 1 calc R U P E -1
C115 C 0.190(4) 0.364(7) 0.8887(16) 0.13(3) Uani 0.396(17) 1 d D U P E -1
H11L H 0.2286 0.3942 0.8754 0.159 Uiso 0.396(17) 1 calc R U P E -1
H11M H 0.1866 0.3138 0.8784 0.159 Uiso 0.396(17) 1 calc R U P E -1
C116 C 0.116(4) 0.397(5) 0.8846(18) 0.16(2) Uani 0.396(17) 1 d D U P E -1
H11N H 0.0892 0.3770 0.8648 0.240 Uiso 0.396(17) 1 calc R U P E -1
H11O H 0.1224 0.4520 0.8823 0.240 Uiso 0.396(17) 1 calc R U P E -1
H11P H 0.0824 0.3863 0.9038 0.240 Uiso 0.396(17) 1 calc R U P E -1
N101 N 0.3581(14) 0.3152(14) 0.9552(6) 0.128(14) Uani 0.396(17) 1 d D U P E -1
C1A1 C 0.336(3) 0.308(3) 0.9917(8) 0.147(17) Uani 0.604(17) 1 d D U P E -2
H1A1 H 0.3084 0.2585 0.9942 0.176 Uiso 0.604(17) 1 calc R U P E -2
H1A2 H 0.3880 0.3044 1.0043 0.176 Uiso 0.604(17) 1 calc R U P E -2
C1A2 C 0.287(3) 0.363(3) 1.0080(9) 0.133(17) Uani 0.604(17) 1 d D U P E -2
H1A3 H 0.2321 0.3641 0.9978 0.160 Uiso 0.604(17) 1 calc R U P E -2
H1A4 H 0.3118 0.4136 1.0057 0.160 Uiso 0.604(17) 1 calc R U P E -2
C1A3 C 0.281(4) 0.342(3) 1.0453(11) 0.110(19) Uani 0.604(17) 1 d D U P E -2
H1A5 H 0.2568 0.2910 1.0473 0.132 Uiso 0.604(17) 1 calc R U P E -2
H1A6 H 0.3364 0.3402 1.0551 0.132 Uiso 0.604(17) 1 calc R U P E -2
C1A4 C 0.231(4) 0.396(3) 1.0642(13) 0.120(16) Uani 0.604(17) 1 d D U P E -2
H1A7 H 0.2236 0.3773 1.0866 0.180 Uiso 0.604(17) 1 calc R U P E -2
H1A8 H 0.1778 0.4024 1.0534 0.180 Uiso 0.604(17) 1 calc R U P E -2
H1A9 H 0.2587 0.4454 1.0652 0.180 Uiso 0.604(17) 1 calc R U P E -2
C1A5 C 0.437(2) 0.357(3) 0.9512(13) 0.161(19) Uani 0.604(17) 1 d D U P E -2
H1AX H 0.4266 0.4024 0.9646 0.193 Uiso 0.604(17) 1 calc R U P E -2
H1AY H 0.4735 0.3256 0.9653 0.193 Uiso 0.604(17) 1 calc R U P E -2
C1A6 C 0.490(3) 0.384(3) 0.9310(14) 0.18(2) Uani 0.604(17) 1 d D U P E -2
H1AZ H 0.4611 0.3868 0.9096 0.212 Uiso 0.604(17) 1 calc R U P E -2
H1AA H 0.5311 0.3435 0.9287 0.212 Uiso 0.604(17) 1 calc R U P E -2
C1A7 C 0.539(3) 0.455(3) 0.9324(19) 0.20(2) Uani 0.604(17) 1 d D U P E -2
H1AB H 0.5803 0.4492 0.9503 0.244 Uiso 0.604(17) 1 calc R U P E -2
H1AC H 0.5699 0.4584 0.9116 0.244 Uiso 0.604(17) 1 calc R U P E -2
C1A8 C 0.502(4) 0.524(3) 0.9369(19) 0.17(2) Uani 0.604(17) 1 d D U P E -2
H1AD H 0.5433 0.5628 0.9413 0.257 Uiso 0.604(17) 1 calc R U P E -2
H1AE H 0.4652 0.5208 0.9555 0.257 Uiso 0.604(17) 1 calc R U P E -2
H1AF H 0.4709 0.5375 0.9170 0.257 Uiso 0.604(17) 1 calc R U P E -2
C1A9 C 0.371(2) 0.233(2) 0.9407(11) 0.132(16) Uani 0.604(17) 1 d D U P E -2
H1AG H 0.3233 0.2017 0.9461 0.158 Uiso 0.604(17) 1 calc R U P E -2
H1AH H 0.3737 0.2367 0.9165 0.158 Uiso 0.604(17) 1 calc R U P E -2
C1B0 C 0.449(3) 0.193(2) 0.9538(13) 0.117(18) Uani 0.604(17) 1 d D U P E -2
H1B1 H 0.4952 0.2282 0.9508 0.140 Uiso 0.604(17) 1 calc R U P E -2
H1B2 H 0.4429 0.1856 0.9777 0.140 Uiso 0.604(17) 1 calc R U P E -2
C1B1 C 0.470(3) 0.125(2) 0.9402(13) 0.133(19) Uani 0.604(17) 1 d D U P E -2
H1B3 H 0.5260 0.1296 0.9322 0.159 Uiso 0.604(17) 1 calc R U P E -2
H1B4 H 0.4340 0.1170 0.9207 0.159 Uiso 0.604(17) 1 calc R U P E -2
C1B2 C 0.466(4) 0.049(2) 0.9624(13) 0.155(18) Uani 0.604(17) 1 d D U P E -2
H1B5 H 0.4691 0.0045 0.9481 0.232 Uiso 0.604(17) 1 calc R U P E -2
H1B6 H 0.4141 0.0478 0.9743 0.232 Uiso 0.604(17) 1 calc R U P E -2
H1B7 H 0.5111 0.0486 0.9783 0.232 Uiso 0.604(17) 1 calc R U P E -2
C1B3 C 0.288(3) 0.354(2) 0.9372(12) 0.16(2) Uani 0.604(17) 1 d D U P E -2
H1B8 H 0.2570 0.3799 0.9545 0.193 Uiso 0.604(17) 1 calc R U P E -2
H1B9 H 0.3135 0.3941 0.9240 0.193 Uiso 0.604(17) 1 calc R U P E -2
C1B4 C 0.232(3) 0.322(3) 0.9172(16) 0.14(2) Uani 0.604(17) 1 d D U P E -2
H1BX H 0.2082 0.2789 0.9295 0.162 Uiso 0.604(17) 1 calc R U P E -2
H1BY H 0.2615 0.2994 0.8985 0.162 Uiso 0.604(17) 1 calc R U P E -2
C1B5 C 0.162(3) 0.364(4) 0.9025(15) 0.15(2) Uani 0.604(17) 1 d D U P E -2
H1BZ H 0.1243 0.3755 0.9208 0.175 Uiso 0.604(17) 1 calc R U P E -2
H1BA H 0.1836 0.4137 0.8952 0.175 Uiso 0.604(17) 1 calc R U P E -2
C1B6 C 0.115(3) 0.337(3) 0.8772(13) 0.17(2) Uani 0.604(17) 1 d D U P E -2
H1BB H 0.0821 0.3782 0.8677 0.250 Uiso 0.604(17) 1 calc R U P E -2
H1BC H 0.0787 0.2975 0.8854 0.250 Uiso 0.604(17) 1 calc R U P E -2
H1BD H 0.1499 0.3160 0.8602 0.250 Uiso 0.604(17) 1 calc R U P E -2
N1A1 N 0.3581(14) 0.3152(14) 0.9552(6) 0.141(12) Uani 0.604(17) 1 d D U P E -2


_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
C901 C906 1.3406 . ?
C901 C905 1.4534 . ?
C901 C902 1.4675 . ?
C902 C907 1.3665 . ?
C902 C903 1.4437 . ?
C903 C908 1.3721 . ?
C903 C904 1.4311 . ?
C904 C909 1.4015 . ?
C904 C905 1.4432 . ?
C905 C910 1.3840 . ?
C906 C912 1.4538 . ?
C906 C911 1.4599 . ?
C907 C913 1.4425 . ?
C907 C914 1.4505 . ?
C908 C915 1.4126 . ?
C908 C916 1.4628 . ?
C909 C917 1.4414 . ?
C909 C918 1.4476 . ?
C910 C920 1.4243 . ?
C910 C919 1.4548 . ?
C911 C920 1.3906 . ?
C911 C921 1.4358 . ?
C912 C913 1.3806 . ?
C912 C922 1.4230 . ?
C913 C923 1.4267 . ?
C914 C915 1.3638 . ?
C914 C924 1.4437 . ?
C915 C925 1.4878 . ?
C916 C917 1.3877 . ?
C916 C926 1.4274 . ?
C917 C927 1.4530 . ?
C918 C919 1.3597 . ?
C918 C928 1.4766 . ?
C919 C929 1.4113 . ?
C920 C930 1.4426 . ?
C921 C932 1.4038 . ?
C921 C922 1.4648 . ?
C922 C933 1.3754 . ?
C923 C934 1.3869 . ?
C923 C924 1.4309 . ?
C924 C935 1.3644 . ?
C925 C936 1.3699 . ?
C925 C926 1.4574 . ?
C926 C937 1.3876 . ?
C927 C938 1.3876 . ?
C927 C928 1.4441 . ?
C928 C939 1.3796 . ?
C929 C940 1.3547 . ?
C929 C930 1.4590 . ?
C930 C931 1.3532 . ?
C931 C932 1.4531 . ?
C931 C942 1.4821 . ?
C932 C943 1.4193 . ?
C933 C934 1.4382 . ?
C933 C944 1.4395 . ?
C934 C945 1.4558 . ?
C935 C936 1.4445 . ?
C935 C946 1.4470 . ?
C936 C947 1.4292 . ?
C937 C948 1.4432 . ?
C937 C938 1.4709 . ?
C938 C949 1.4484 . ?
C939 C950 1.4363 . ?
C939 C940 1.4431 . ?
C940 C941 1.4623 . ?
C941 C942 1.3575 . ?
C941 C951 1.4509 . ?
C942 C952 1.4239 . ?
C943 C944 1.3962 . ?
C943 C952 1.4594 . ?
C944 C953 1.4315 . ?
C945 C946 1.3489 . ?
C945 C953 1.4508 . ?
C946 C954 1.4628 . ?
C947 C948 1.3923 . ?
C947 C954 1.4549 . ?
C948 C955 1.4570 . ?
C949 C950 1.3979 . ?
C949 C955 1.4580 . ?
C950 C951 1.4236 . ?
C951 C956 1.3861 . ?
C952 C957 1.3804 . ?
C953 C958 1.3883 . ?
C954 C959 1.3923 . ?
C955 C960 1.3614 . ?
C956 C957 1.4547 . ?
C956 C960 1.4586 . ?
C957 C958 1.4310 . ?
C958 C959 1.4660 . ?
C959 C960 1.4330 . ?
C801 C806 1.33(3) . ?
C801 C805 1.47(3) . ?
C801 C802 1.47(3) . ?
C802 C807 1.35(3) . ?
C802 C803 1.46(3) . ?
C803 C808 1.35(3) . ?
C803 C804 1.45(3) . ?
C804 C809 1.41(3) . ?
C804 C805 1.44(3) . ?
C805 C810 1.36(3) . ?
C806 C811 1.45(3) . ?
C806 C812 1.46(3) . ?
C807 C813 1.44(3) . ?
C807 C814 1.46(3) . ?
C808 C815 1.43(3) . ?
C808 C816 1.47(3) . ?
C809 C817 1.43(3) . ?
C809 C818 1.45(3) . ?
C810 C820 1.43(3) . ?
C810 C819 1.47(3) . ?
C811 C820 1.40(3) . ?
C811 C821 1.45(3) . ?
C812 C813 1.38(3) . ?
C812 C822 1.44(3) . ?
C813 C823 1.43(3) . ?
C814 C815 1.37(3) . ?
C814 C824 1.45(3) . ?
C815 C825 1.49(3) . ?
C816 C817 1.39(3) . ?
C816 C826 1.43(3) . ?
C817 C827 1.47(3) . ?
C818 C819 1.35(3) . ?
C818 C828 1.49(3) . ?
C819 C829 1.43(3) . ?
C820 C830 1.44(3) . ?
C821 C832 1.38(3) . ?
C821 C822 1.47(3) . ?
C822 C833 1.35(3) . ?
C823 C834 1.37(3) . ?
C823 C824 1.44(3) . ?
C824 C835 1.35(3) . ?
C825 C836 1.37(3) . ?
C825 C826 1.45(3) . ?
C826 C837 1.39(3) . ?
C827 C838 1.38(3) . ?
C827 C828 1.45(3) . ?
C828 C839 1.37(3) . ?
C829 C840 1.34(3) . ?
C829 C830 1.46(3) . ?
C830 C831 1.35(3) . ?
C831 C832 1.46(3) . ?
C831 C842 1.49(3) . ?
C832 C843 1.43(3) . ?
C833 C834 1.46(3) . ?
C833 C844 1.46(3) . ?
C834 C845 1.47(3) . ?
C835 C836 1.44(3) . ?
C835 C846 1.45(3) . ?
C836 C847 1.43(3) . ?
C837 C848 1.46(3) . ?
C837 C838 1.47(3) . ?
C838 C849 1.47(3) . ?
C839 C850 1.44(3) . ?
C839 C840 1.45(3) . ?
C840 C841 1.46(3) . ?
C841 C842 1.35(3) . ?
C841 C851 1.47(3) . ?
C842 C852 1.42(3) . ?
C843 C844 1.39(3) . ?
C843 C852 1.47(3) . ?
C844 C853 1.44(3) . ?
C845 C846 1.36(3) . ?
C845 C853 1.44(3) . ?
C846 C854 1.47(3) . ?
C847 C848 1.38(3) . ?
C847 C854 1.47(3) . ?
C848 C855 1.46(3) . ?
C849 C850 1.40(3) . ?
C849 C855 1.45(3) . ?
C850 C851 1.42(3) . ?
C851 C856 1.36(3) . ?
C852 C857 1.37(3) . ?
C853 C858 1.39(3) . ?
C854 C859 1.37(3) . ?
C855 C860 1.36(3) . ?
C856 C860 1.47(3) . ?
C856 C857 1.47(3) . ?
C857 C858 1.42(3) . ?
C858 C859 1.49(3) . ?
C859 C860 1.44(3) . ?
C701 C706 1.33(3) . ?
C701 C705 1.47(3) . ?
C701 C702 1.48(3) . ?
C702 C707 1.34(3) . ?
C702 C703 1.46(3) . ?
C703 C708 1.35(3) . ?
C703 C704 1.44(3) . ?
C704 C709 1.40(3) . ?
C704 C705 1.45(3) . ?
C705 C710 1.35(3) . ?
C706 C711 1.45(3) . ?
C706 C712 1.45(3) . ?
C707 C713 1.45(3) . ?
C707 C714 1.47(3) . ?
C708 C715 1.42(3) . ?
C708 C716 1.47(3) . ?
C709 C717 1.43(3) . ?
C709 C718 1.45(3) . ?
C710 C720 1.43(3) . ?
C710 C719 1.48(3) . ?
C711 C720 1.39(3) . ?
C711 C721 1.46(3) . ?
C712 C713 1.37(3) . ?
C712 C722 1.44(3) . ?
C713 C723 1.44(3) . ?
C714 C715 1.37(3) . ?
C714 C724 1.44(3) . ?
C715 C725 1.50(3) . ?
C716 C717 1.39(3) . ?
C716 C726 1.43(3) . ?
C717 C727 1.47(3) . ?
C718 C719 1.34(3) . ?
C718 C728 1.51(3) . ?
C719 C729 1.42(3) . ?
C720 C730 1.46(3) . ?
C721 C732 1.38(3) . ?
C721 C722 1.48(3) . ?
C722 C733 1.35(3) . ?
C723 C734 1.36(3) . ?
C723 C724 1.44(3) . ?
C724 C735 1.36(3) . ?
C725 C736 1.36(3) . ?
C725 C726 1.46(3) . ?
C726 C737 1.39(3) . ?
C727 C738 1.38(3) . ?
C727 C728 1.46(3) . ?
C728 C739 1.36(3) . ?
C729 C740 1.36(3) . ?
C729 C730 1.45(3) . ?
C730 C731 1.34(3) . ?
C731 C732 1.46(3) . ?
C731 C742 1.50(3) . ?
C732 C743 1.43(3) . ?
C733 C744 1.46(3) . ?
C733 C734 1.47(3) . ?
C734 C745 1.47(3) . ?
C735 C746 1.44(3) . ?
C735 C736 1.44(3) . ?
C736 C747 1.45(3) . ?
C737 C748 1.47(3) . ?
C737 C738 1.47(3) . ?
C738 C749 1.48(3) . ?
C739 C740 1.44(3) . ?
C739 C750 1.45(3) . ?
C740 C741 1.46(3) . ?
C741 C742 1.35(3) . ?
C741 C751 1.48(3) . ?
C742 C752 1.42(3) . ?
C743 C744 1.39(3) . ?
C743 C752 1.46(3) . ?
C744 C753 1.44(3) . ?
C745 C746 1.37(3) . ?
C745 C753 1.44(3) . ?
C746 C754 1.47(3) . ?
C747 C748 1.37(3) . ?
C747 C754 1.48(3) . ?
C748 C755 1.45(3) . ?
C749 C750 1.39(3) . ?
C749 C755 1.44(3) . ?
C750 C751 1.43(3) . ?
C751 C756 1.35(3) . ?
C752 C757 1.37(3) . ?
C753 C758 1.38(3) . ?
C754 C759 1.36(3) . ?
C755 C760 1.39(3) . ?
C756 C760 1.47(3) . ?
C756 C757 1.48(3) . ?
C757 C758 1.43(3) . ?
C758 C759 1.49(3) . ?
C759 C760 1.43(3) . ?
C601 C606 1.33(3) . ?
C601 C602 1.47(3) . ?
C601 C605 1.47(3) . ?
C602 C607 1.36(3) . ?
C602 C603 1.45(3) . ?
C603 C608 1.36(3) . ?
C603 C604 1.44(3) . ?
C604 C609 1.40(3) . ?
C604 C605 1.44(3) . ?
C605 C610 1.37(3) . ?
C606 C611 1.45(3) . ?
C606 C612 1.46(3) . ?
C607 C613 1.44(3) . ?
C607 C614 1.46(3) . ?
C608 C615 1.42(3) . ?
C608 C616 1.47(3) . ?
C609 C617 1.43(3) . ?
C609 C618 1.45(3) . ?
C610 C620 1.44(3) . ?
C610 C619 1.47(3) . ?
C611 C620 1.39(3) . ?
C611 C621 1.45(3) . ?
C612 C613 1.37(3) . ?
C612 C622 1.43(3) . ?
C613 C623 1.44(3) . ?
C614 C615 1.37(3) . ?
C614 C624 1.44(3) . ?
C615 C625 1.50(3) . ?
C616 C617 1.39(3) . ?
C616 C626 1.44(3) . ?
C617 C627 1.46(3) . ?
C618 C619 1.34(3) . ?
C618 C628 1.50(3) . ?
C619 C629 1.42(3) . ?
C620 C630 1.44(3) . ?
C621 C632 1.37(3) . ?
C621 C622 1.48(3) . ?
C622 C633 1.36(3) . ?
C623 C634 1.36(3) . ?
C623 C624 1.45(3) . ?
C624 C635 1.36(3) . ?
C625 C636 1.37(3) . ?
C625 C626 1.46(3) . ?
C626 C637 1.38(3) . ?
C627 C638 1.38(3) . ?
C627 C628 1.45(3) . ?
C628 C639 1.37(3) . ?
C629 C640 1.34(3) . ?
C629 C630 1.45(3) . ?
C630 C631 1.36(3) . ?
C631 C632 1.47(3) . ?
C631 C642 1.48(3) . ?
C632 C643 1.43(3) . ?
C633 C644 1.45(3) . ?
C633 C634 1.46(3) . ?
C634 C645 1.47(3) . ?
C635 C646 1.44(3) . ?
C635 C636 1.44(3) . ?
C636 C647 1.44(3) . ?
C637 C648 1.46(3) . ?
C637 C638 1.48(3) . ?
C638 C649 1.47(3) . ?
C639 C650 1.44(3) . ?
C639 C640 1.45(3) . ?
C640 C641 1.46(3) . ?
C641 C642 1.36(3) . ?
C641 C651 1.47(3) . ?
C642 C652 1.42(3) . ?
C643 C644 1.40(3) . ?
C643 C652 1.46(3) . ?
C644 C653 1.44(3) . ?
C645 C646 1.36(3) . ?
C645 C653 1.44(3) . ?
C646 C654 1.47(3) . ?
C647 C648 1.37(3) . ?
C647 C654 1.48(3) . ?
C648 C655 1.46(3) . ?
C649 C650 1.39(3) . ?
C649 C655 1.45(3) . ?
C650 C651 1.42(3) . ?
C651 C656 1.37(3) . ?
C652 C657 1.38(3) . ?
C653 C658 1.38(3) . ?
C654 C659 1.37(3) . ?
C655 C660 1.37(3) . ?
C656 C660 1.47(3) . ?
C656 C657 1.47(3) . ?
C657 C658 1.43(3) . ?
C658 C659 1.49(3) . ?
C659 C660 1.43(3) . ?
In1 N307 2.130(15) . ?
In1 N303 2.131(16) . ?
In1 N305 2.132(16) . ?
In1 N301 2.141(15) . ?
In1 Br2 2.500(3) . ?
N305 C305 1.36(2) . ?
N305 C304 1.37(2) . ?
C314 C322 1.40(2) . ?
C314 C315 1.40(2) . ?
C314 C306 1.48(3) . ?
C330 C322 1.37(3) . ?
C330 C331 1.38(3) . ?
C330 H330 0.9400 . ?
C310 C311 1.39(2) . ?
C310 C318 1.40(2) . ?
C310 C302 1.47(3) . ?
N306 C305 1.33(2) . ?
N306 C306 1.34(2) . ?
N307 C306 1.38(2) . ?
N307 C307 1.40(2) . ?
C313 C312 1.39(2) . ?
C313 C321 1.40(3) . ?
C313 C305 1.45(3) . ?
C318 C326 1.35(3) . ?
C318 H318 0.9400 . ?
N303 C303 1.39(2) . ?
N303 C302 1.39(2) . ?
N301 C308 1.38(2) . ?
N301 C301 1.38(2) . ?
C321 C329 1.37(3) . ?
C321 H321 0.9400 . ?
C322 H322 0.9400 . ?
C331 C323 1.34(2) . ?
C331 H331 0.9400 . ?
C315 C323 1.40(2) . ?
C315 C307 1.44(2) . ?
C301 N302 1.33(2) . ?
C301 C309 1.45(3) . ?
C324 C332 1.38(2) . ?
C324 C316 1.42(3) . ?
C324 H324 0.9400 . ?
N308 C308 1.32(2) . ?
N308 C307 1.34(2) . ?
C309 C317 1.38(2) . ?
C309 C316 1.40(2) . ?
C332 C325 1.38(3) . ?
C332 H332 0.9400 . ?
C327 C319 1.38(3) . ?
C327 C326 1.39(3) . ?
C327 H327 0.9400 . ?
C316 C308 1.44(3) . ?
N302 C302 1.32(2) . ?
C304 N304 1.33(2) . ?
C304 C312 1.46(3) . ?
C320 C328 1.37(3) . ?
C320 C312 1.40(3) . ?
C320 H320 0.9400 . ?
C319 C311 1.40(2) . ?
C319 H319 0.9400 . ?
C329 C328 1.39(3) . ?
C329 H329 0.9400 . ?
C311 C303 1.46(3) . ?
C328 H328 0.9400 . ?
N304 C303 1.31(2) . ?
C317 C325 1.36(3) . ?
C317 H317 0.9400 . ?
C325 H325 0.9400 . ?
C323 H323 0.9400 . ?
C326 H326 0.9400 . ?
Cl6S C6S 1.71(2) . ?
Cl1S C1S 1.70(2) . ?
C4S C5S 1.3900 . ?
C4S C2S 1.3900 . ?
C4S H4S 0.9400 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9400 . ?
C6S C1S 1.3900 . ?
C1S C3S 1.3900 . ?
C3S C2S 1.3900 . ?
C3S H3S 0.9400 . ?
C2S H2S 0.9400 . ?
C401 C402 1.49(3) . ?
C401 N401 1.53(3) . ?
C401 H40A 0.9800 . ?
C401 H40B 0.9800 . ?
C402 C403 1.48(4) . ?
C402 H40C 0.9800 . ?
C402 H40D 0.9800 . ?
C403 C404 1.49(4) . ?
C403 H41E 0.9800 . ?
C403 H40F 0.9800 . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?
C404 H40I 0.9700 . ?
C405 C406 1.50(3) . ?
C405 N401 1.55(3) . ?
C405 H40J 0.9800 . ?
C405 H40K 0.9800 . ?
C406 C407 1.50(3) . ?
C406 H40L 0.9800 . ?
C406 H40M 0.9800 . ?
C407 C408 1.42(3) . ?
C407 H40N 0.9800 . ?
C407 H40O 0.9800 . ?
C408 H40P 0.9700 . ?
C408 H40Q 0.9700 . ?
C408 H40R 0.9700 . ?
C409 N401 1.52(3) . ?
C409 C410 1.53(3) . ?
C409 H40S 0.9800 . ?
C409 H40T 0.9800 . ?
C410 C411 1.46(4) . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C411 C412 1.53(3) . ?
C411 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C412 H41Z 0.9700 . ?
C412 H41F 0.9700 . ?
C412 H41G 0.9700 . ?
C413 C414 1.47(3) . ?
C413 N401 1.49(2) . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C414 C415 1.48(3) . ?
C414 H41J 0.9800 . ?
C414 H41K 0.9800 . ?
C415 C416 1.44(3) . ?
C415 H41L 0.9800 . ?
C415 H41M 0.9800 . ?
C416 H41N 0.9700 . ?
C416 H41O 0.9700 . ?
C416 H41P 0.9700 . ?
C501 N501 1.52(2) . ?
C501 C502 1.55(3) . ?
C501 H50A 0.9800 . ?
C501 H50B 0.9800 . ?
C502 C503 1.47(3) . ?
C502 H50C 0.9800 . ?
C502 H50D 0.9800 . ?
C503 C504 1.50(3) . ?
C503 H50E 0.9800 . ?
C503 H50F 0.9800 . ?
C505 C506 1.51(2) . ?
C505 N501 1.55(2) . ?
C505 H50G 0.9800 . ?
C505 H50H 0.9800 . ?
C504 H50I 0.9700 . ?
C504 H50J 0.9700 . ?
C504 H50K 0.9700 . ?
C506 C507 1.50(3) . ?
C506 H50L 0.9800 . ?
C506 H50M 0.9800 . ?
C507 C508 1.52(3) . ?
C507 H50N 0.9800 . ?
C507 H50O 0.9800 . ?
C508 H50P 0.9700 . ?
C508 H50Q 0.9700 . ?
C508 H50R 0.9700 . ?
C509 C510 1.51(2) . ?
C509 N501 1.53(2) . ?
C509 H50S 0.9800 . ?
C509 H50T 0.9800 . ?
C510 C511 1.50(2) . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C511 C512 1.54(3) . ?
C511 H51C 0.9800 . ?
C511 H51D 0.9800 . ?
C512 H51E 0.9700 . ?
C512 H51F 0.9700 . ?
C512 H51G 0.9700 . ?
C513 C514 1.54(2) . ?
C513 N501 1.54(2) . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
C514 C515 1.49(2) . ?
C514 H51J 0.9800 . ?
C514 H51K 0.9800 . ?
C515 C516 1.53(3) . ?
C515 H51L 0.9800 . ?
C515 H51M 0.9800 . ?
C516 H51N 0.9700 . ?
C516 H51O 0.9700 . ?
C516 H51P 0.9700 . ?
C101 C102 1.40(5) . ?
C101 N101 1.49(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C102 C103 1.49(5) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C103 C104 1.49(5) . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9700 . ?
C104 H10H 0.9700 . ?
C104 H10I 0.9700 . ?
C105 C106 1.36(5) . ?
C105 N101 1.51(4) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C106 C107 1.50(5) . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C107 C108 1.38(5) . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9700 . ?
C108 H10Q 0.9700 . ?
C108 H10R 0.9700 . ?
C109 C110 1.44(5) . ?
C109 N101 1.60(4) . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C110 C111 1.34(5) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C111 C112 1.62(5) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9700 . ?
C113 C114 1.38(5) . ?
C113 N101 1.50(4) . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C115 1.49(5) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C115 C116 1.35(5) . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C116 H11N 0.9700 . ?
C116 H11O 0.9700 . ?
C116 H11P 0.9700 . ?
C1A1 C1A2 1.42(4) . ?
C1A1 H1A1 0.9800 . ?
C1A1 H1A2 0.9800 . ?
C1A2 C1A3 1.55(5) . ?
C1A2 H1A3 0.9800 . ?
C1A2 H1A4 0.9800 . ?
C1A3 C1A4 1.47(4) . ?
C1A3 H1A5 0.9800 . ?
C1A3 H1A6 0.9800 . ?
C1A4 H1A7 0.9700 . ?
C1A4 H1A8 0.9700 . ?
C1A4 H1A9 0.9700 . ?
C1A5 C1A6 1.29(4) . ?
C1A5 H1AX 0.9800 . ?
C1A5 H1AY 0.9800 . ?
C1A6 C1A7 1.48(4) . ?
C1A6 H1AZ 0.9800 . ?
C1A6 H1AA 0.9800 . ?
C1A7 C1A8 1.36(5) . ?
C1A7 H1AB 0.9800 . ?
C1A7 H1AC 0.9800 . ?
C1A8 H1AD 0.9700 . ?
C1A8 H1AE 0.9700 . ?
C1A8 H1AF 0.9700 . ?
C1A9 C1B0 1.53(4) . ?
C1A9 H1AG 0.9800 . ?
C1A9 H1AH 0.9800 . ?
C1B0 C1B1 1.36(4) . ?
C1B0 H1B1 0.9800 . ?
C1B0 H1B2 0.9800 . ?
C1B1 C1B2 1.61(4) . ?
C1B1 H1B3 0.9800 . ?
C1B1 H1B4 0.9800 . ?
C1B2 H1B5 0.9700 . ?
C1B2 H1B6 0.9700 . ?
C1B2 H1B7 0.9700 . ?
C1B3 C1B4 1.34(4) . ?
C1B3 H1B8 0.9800 . ?
C1B3 H1B9 0.9800 . ?
C1B4 C1B5 1.48(4) . ?
C1B4 H1BX 0.9800 . ?
C1B4 H1BY 0.9800 . ?
C1B5 C1B6 1.35(5) . ?
C1B5 H1BZ 0.9800 . ?
C1B5 H1BA 0.9800 . ?
C1B6 H1BB 0.9700 . ?
C1B6 H1BC 0.9700 . ?
C1B6 H1BD 0.9700 . ?

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
C906 C901 C905 123.0 . . ?
C906 C901 C902 120.1 . . ?
C905 C901 C902 105.2 . . ?
C907 C902 C903 120.0 . . ?
C907 C902 C901 119.1 . . ?
C903 C902 C901 109.7 . . ?
C908 C903 C904 121.1 . . ?
C908 C903 C902 119.0 . . ?
C904 C903 C902 107.1 . . ?
C909 C904 C903 121.5 . . ?
C909 C904 C905 118.1 . . ?
C903 C904 C905 108.8 . . ?
C910 C905 C904 120.7 . . ?
C910 C905 C901 118.3 . . ?
C904 C905 C901 109.1 . . ?
C901 C906 C912 121.0 . . ?
C901 C906 C911 118.2 . . ?
C912 C906 C911 108.9 . . ?
C902 C907 C913 120.9 . . ?
C902 C907 C914 120.5 . . ?
C913 C907 C914 106.7 . . ?
C903 C908 C915 120.5 . . ?
C903 C908 C916 118.9 . . ?
C915 C908 C916 109.0 . . ?
C904 C909 C917 117.1 . . ?
C904 C909 C918 120.6 . . ?
C917 C909 C918 109.8 . . ?
C905 C910 C920 120.2 . . ?
C905 C910 C919 120.5 . . ?
C920 C910 C919 106.3 . . ?
C920 C911 C921 121.5 . . ?
C920 C911 C906 120.1 . . ?
C921 C911 C906 106.6 . . ?
C913 C912 C922 121.4 . . ?
C913 C912 C906 119.4 . . ?
C922 C912 C906 107.5 . . ?
C912 C913 C923 119.2 . . ?
C912 C913 C907 119.6 . . ?
C923 C913 C907 108.3 . . ?
C915 C914 C924 121.0 . . ?
C915 C914 C907 118.2 . . ?
C924 C914 C907 108.8 . . ?
C914 C915 C908 121.7 . . ?
C914 C915 C925 117.7 . . ?
C908 C915 C925 108.6 . . ?
C917 C916 C926 120.7 . . ?
C917 C916 C908 119.4 . . ?
C926 C916 C908 107.1 . . ?
C916 C917 C909 122.1 . . ?
C916 C917 C927 119.5 . . ?
C909 C917 C927 107.3 . . ?
C919 C918 C909 120.8 . . ?
C919 C918 C928 120.2 . . ?
C909 C918 C928 106.4 . . ?
C918 C919 C929 120.3 . . ?
C918 C919 C910 119.1 . . ?
C929 C919 C910 109.8 . . ?
C911 C920 C910 120.2 . . ?
C911 C920 C930 119.1 . . ?
C910 C920 C930 109.5 . . ?
C932 C921 C911 119.4 . . ?
C932 C921 C922 119.4 . . ?
C911 C921 C922 108.6 . . ?
C933 C922 C912 119.7 . . ?
C933 C922 C921 119.9 . . ?
C912 C922 C921 108.3 . . ?
C934 C923 C913 119.7 . . ?
C934 C923 C924 119.7 . . ?
C913 C923 C924 109.3 . . ?
C935 C924 C923 120.2 . . ?
C935 C924 C914 120.9 . . ?
C923 C924 C914 106.8 . . ?
C936 C925 C926 122.0 . . ?
C936 C925 C915 121.1 . . ?
C926 C925 C915 105.4 . . ?
C937 C926 C916 120.6 . . ?
C937 C926 C925 118.4 . . ?
C916 C926 C925 110.0 . . ?
C938 C927 C928 118.1 . . ?
C938 C927 C917 120.6 . . ?
C928 C927 C917 108.6 . . ?
C939 C928 C927 122.2 . . ?
C939 C928 C918 118.0 . . ?
C927 C928 C918 108.0 . . ?
C940 C929 C919 121.2 . . ?
C940 C929 C930 119.4 . . ?
C919 C929 C930 107.4 . . ?
C931 C930 C920 119.3 . . ?
C931 C930 C929 121.1 . . ?
C920 C930 C929 107.0 . . ?
C930 C931 C932 123.0 . . ?
C930 C931 C942 119.1 . . ?
C932 C931 C942 106.2 . . ?
C921 C932 C943 120.0 . . ?
C921 C932 C931 117.6 . . ?
C943 C932 C931 109.8 . . ?
C922 C933 C934 119.5 . . ?
C922 C933 C944 120.0 . . ?
C934 C933 C944 109.0 . . ?
C923 C934 C933 120.4 . . ?
C923 C934 C945 119.8 . . ?
C933 C934 C945 107.1 . . ?
C924 C935 C936 120.0 . . ?
C924 C935 C946 120.1 . . ?
C936 C935 C946 107.5 . . ?
C925 C936 C947 118.7 . . ?
C925 C936 C935 119.4 . . ?
C947 C936 C935 109.8 . . ?
C926 C937 C948 120.1 . . ?
C926 C937 C938 119.7 . . ?
C948 C937 C938 107.5 . . ?
C927 C938 C949 120.6 . . ?
C927 C938 C937 119.0 . . ?
C949 C938 C937 108.5 . . ?
C928 C939 C950 119.5 . . ?
C928 C939 C940 120.2 . . ?
C950 C939 C940 108.2 . . ?
C929 C940 C939 120.0 . . ?
C929 C940 C941 120.7 . . ?
C939 C940 C941 106.7 . . ?
C942 C941 C951 120.3 . . ?
C942 C941 C940 119.7 . . ?
C951 C941 C940 108.5 . . ?
C941 C942 C952 120.6 . . ?
C941 C942 C931 119.9 . . ?
C952 C942 C931 107.7 . . ?
C944 C943 C932 120.3 . . ?
C944 C943 C952 121.4 . . ?
C932 C943 C952 107.3 . . ?
C943 C944 C953 119.4 . . ?
C943 C944 C933 120.4 . . ?
C953 C944 C933 107.9 . . ?
C946 C945 C953 120.9 . . ?
C946 C945 C934 119.5 . . ?
C953 C945 C934 107.7 . . ?
C945 C946 C935 120.7 . . ?
C945 C946 C954 119.8 . . ?
C935 C946 C954 107.4 . . ?
C948 C947 C936 121.1 . . ?
C948 C947 C954 120.0 . . ?
C936 C947 C954 107.0 . . ?
C947 C948 C937 119.6 . . ?
C947 C948 C955 120.0 . . ?
C937 C948 C955 108.2 . . ?
C950 C949 C938 120.0 . . ?
C950 C949 C955 120.3 . . ?
C938 C949 C955 107.3 . . ?
C949 C950 C951 119.1 . . ?
C949 C950 C939 119.6 . . ?
C951 C950 C939 109.6 . . ?
C956 C951 C950 121.5 . . ?
C956 C951 C941 118.7 . . ?
C950 C951 C941 107.1 . . ?
C957 C952 C942 121.4 . . ?
C957 C952 C943 117.3 . . ?
C942 C952 C943 109.0 . . ?
C958 C953 C944 119.8 . . ?
C958 C953 C945 119.9 . . ?
C944 C953 C945 108.3 . . ?
C959 C954 C947 118.7 . . ?
C959 C954 C946 121.1 . . ?
C947 C954 C946 108.3 . . ?
C960 C955 C948 119.4 . . ?
C960 C955 C949 119.4 . . ?
C948 C955 C949 108.5 . . ?
C951 C956 C957 121.1 . . ?
C951 C956 C960 118.8 . . ?
C957 C956 C960 108.3 . . ?
C952 C957 C958 121.9 . . ?
C952 C957 C956 117.8 . . ?
C958 C957 C956 108.2 . . ?
C953 C958 C957 120.2 . . ?
C953 C958 C959 120.4 . . ?
C957 C958 C959 107.4 . . ?
C954 C959 C960 120.6 . . ?
C954 C959 C958 117.9 . . ?
C960 C959 C958 109.0 . . ?
C955 C960 C959 121.3 . . ?
C955 C960 C956 120.9 . . ?
C959 C960 C956 107.1 . . ?
C806 C801 C805 121(2) . . ?
C806 C801 C802 120(2) . . ?
C805 C801 C802 105.8(17) . . ?
C807 C802 C803 119(2) . . ?
C807 C802 C801 119(2) . . ?
C803 C802 C801 109.4(17) . . ?
C808 C803 C804 122(2) . . ?
C808 C803 C802 120(2) . . ?
C804 C803 C802 106.9(17) . . ?
C809 C804 C805 117(2) . . ?
C809 C804 C803 120(2) . . ?
C805 C804 C803 109.5(18) . . ?
C810 C805 C804 122(2) . . ?
C810 C805 C801 119(2) . . ?
C804 C805 C801 108.5(17) . . ?
C801 C806 C811 120(2) . . ?
C801 C806 C812 121(2) . . ?
C811 C806 C812 109.7(17) . . ?
C802 C807 C813 121(2) . . ?
C802 C807 C814 121(2) . . ?
C813 C807 C814 106.7(17) . . ?
C803 C808 C815 121(2) . . ?
C803 C808 C816 120(2) . . ?
C815 C808 C816 108.6(17) . . ?
C804 C809 C817 117(2) . . ?
C804 C809 C818 120(2) . . ?
C817 C809 C818 110.2(18) . . ?
C805 C810 C820 122(2) . . ?
C805 C810 C819 121(2) . . ?
C820 C810 C819 106.0(17) . . ?
C820 C811 C821 120(2) . . ?
C820 C811 C806 120(2) . . ?
C821 C811 C806 106.6(17) . . ?
C813 C812 C822 120(2) . . ?
C813 C812 C806 120(2) . . ?
C822 C812 C806 106.9(17) . . ?
C812 C813 C823 119(2) . . ?
C812 C813 C807 119(2) . . ?
C823 C813 C807 108.5(18) . . ?
C815 C814 C824 121(2) . . ?
C815 C814 C807 118(2) . . ?
C824 C814 C807 108.8(18) . . ?
C814 C815 C808 121(2) . . ?
C814 C815 C825 118(2) . . ?
C808 C815 C825 108.1(18) . . ?
C817 C816 C826 120(2) . . ?
C817 C816 C808 118(2) . . ?
C826 C816 C808 107.4(18) . . ?
C816 C817 C809 123(2) . . ?
C816 C817 C827 119(2) . . ?
C809 C817 C827 107.8(17) . . ?
C819 C818 C809 121(2) . . ?
C819 C818 C828 120(2) . . ?
C809 C818 C828 106.3(17) . . ?
C818 C819 C829 121(2) . . ?
C818 C819 C810 118(2) . . ?
C829 C819 C810 109.4(18) . . ?
C811 C820 C810 118(2) . . ?
C811 C820 C830 119(2) . . ?
C810 C820 C830 109.8(18) . . ?
C832 C821 C811 120(2) . . ?
C832 C821 C822 119(2) . . ?
C811 C821 C822 108.6(17) . . ?
C833 C822 C812 121(2) . . ?
C833 C822 C821 120(2) . . ?
C812 C822 C821 108.2(17) . . ?
C834 C823 C813 121(2) . . ?
C834 C823 C824 120(2) . . ?
C813 C823 C824 109.0(18) . . ?
C835 C824 C823 119(2) . . ?
C835 C824 C814 121(2) . . ?
C823 C824 C814 106.9(17) . . ?
C836 C825 C826 122(2) . . ?
C836 C825 C815 121(2) . . ?
C826 C825 C815 106.2(17) . . ?
C837 C826 C816 121(2) . . ?
C837 C826 C825 119(2) . . ?
C816 C826 C825 109.6(18) . . ?
C838 C827 C828 118(2) . . ?
C838 C827 C817 121(2) . . ?
C828 C827 C817 108.0(17) . . ?
C839 C828 C827 122(2) . . ?
C839 C828 C818 118(2) . . ?
C827 C828 C818 107.7(17) . . ?
C840 C829 C819 121(2) . . ?
C840 C829 C830 120(2) . . ?
C819 C829 C830 107.4(17) . . ?
C831 C830 C820 120(2) . . ?
C831 C830 C829 121(2) . . ?
C820 C830 C829 107.5(17) . . ?
C830 C831 C832 122(2) . . ?
C830 C831 C842 119(2) . . ?
C832 C831 C842 106.6(17) . . ?
C821 C832 C843 120(2) . . ?
C821 C832 C831 118(2) . . ?
C843 C832 C831 109.2(18) . . ?
C822 C833 C834 119(2) . . ?
C822 C833 C844 120(2) . . ?
C834 C833 C844 108.2(17) . . ?
C823 C834 C833 120(2) . . ?
C823 C834 C845 120(2) . . ?
C833 C834 C845 106.9(17) . . ?
C824 C835 C836 121(2) . . ?
C824 C835 C846 121(2) . . ?
C836 C835 C846 108.2(17) . . ?
C825 C836 C847 118(2) . . ?
C825 C836 C835 119(2) . . ?
C847 C836 C835 109.7(18) . . ?
C826 C837 C848 119(2) . . ?
C826 C837 C838 120(2) . . ?
C848 C837 C838 107.9(17) . . ?
C827 C838 C849 121(2) . . ?
C827 C838 C837 119(2) . . ?
C849 C838 C837 108.0(17) . . ?
C828 C839 C850 120(2) . . ?
C828 C839 C840 121(2) . . ?
C850 C839 C840 107.5(18) . . ?
C829 C840 C839 120(2) . . ?
C829 C840 C841 120(2) . . ?
C839 C840 C841 107.5(17) . . ?
C842 C841 C840 120(2) . . ?
C842 C841 C851 119(2) . . ?
C840 C841 C851 107.9(17) . . ?
C841 C842 C852 121(2) . . ?
C841 C842 C831 120(2) . . ?
C852 C842 C831 107.7(17) . . ?
C844 C843 C832 120(2) . . ?
C844 C843 C852 121(2) . . ?
C832 C843 C852 107.3(17) . . ?
C843 C844 C853 120(2) . . ?
C843 C844 C833 120(2) . . ?
C853 C844 C833 107.7(17) . . ?
C846 C845 C853 122(2) . . ?
C846 C845 C834 118(2) . . ?
C853 C845 C834 108.2(17) . . ?
C845 C846 C835 121(2) . . ?
C845 C846 C854 118(2) . . ?
C835 C846 C854 107.5(17) . . ?
C848 C847 C836 121(2) . . ?
C848 C847 C854 119(2) . . ?
C836 C847 C854 107.2(17) . . ?
C847 C848 C837 120(2) . . ?
C847 C848 C855 121(2) . . ?
C837 C848 C855 107.8(17) . . ?
C850 C849 C855 120(2) . . ?
C850 C849 C838 119(2) . . ?
C855 C849 C838 107.6(17) . . ?
C849 C850 C851 119(2) . . ?
C849 C850 C839 120(2) . . ?
C851 C850 C839 110.5(18) . . ?
C856 C851 C850 123(2) . . ?
C856 C851 C841 119(2) . . ?
C850 C851 C841 106.6(17) . . ?
C857 C852 C842 121(2) . . ?
C857 C852 C843 117(2) . . ?
C842 C852 C843 109.2(18) . . ?
C858 C853 C845 121(2) . . ?
C858 C853 C844 119(2) . . ?
C845 C853 C844 109.0(18) . . ?
C859 C854 C847 119(2) . . ?
C859 C854 C846 122(2) . . ?
C847 C854 C846 107.4(17) . . ?
C860 C855 C849 120(2) . . ?
C860 C855 C848 120(2) . . ?
C849 C855 C848 108.8(17) . . ?
C851 C856 C860 119(2) . . ?
C851 C856 C857 121(2) . . ?
C860 C856 C857 107.8(17) . . ?
C852 C857 C858 123(2) . . ?
C852 C857 C856 118(2) . . ?
C858 C857 C856 108.4(17) . . ?
C853 C858 C857 120(2) . . ?
C853 C858 C859 119(2) . . ?
C857 C858 C859 108.1(17) . . ?
C854 C859 C860 122(2) . . ?
C854 C859 C858 119(2) . . ?
C860 C859 C858 108.1(17) . . ?
C855 C860 C859 120(2) . . ?
C855 C860 C856 120(2) . . ?
C859 C860 C856 107.7(17) . . ?
C706 C701 C705 121(2) . . ?
C706 C701 C702 119(2) . . ?
C705 C701 C702 106.2(16) . . ?
C707 C702 C703 121(2) . . ?
C707 C702 C701 120(2) . . ?
C703 C702 C701 108.8(17) . . ?
C708 C703 C704 121(2) . . ?
C708 C703 C702 118(2) . . ?
C704 C703 C702 107.4(17) . . ?
C709 C704 C703 121(2) . . ?
C709 C704 C705 117(2) . . ?
C703 C704 C705 109.5(17) . . ?
C710 C705 C704 122(2) . . ?
C710 C705 C701 119(2) . . ?
C704 C705 C701 108.2(17) . . ?
C701 C706 C711 119(2) . . ?
C701 C706 C712 121(2) . . ?
C711 C706 C712 110.3(17) . . ?
C702 C707 C713 121(2) . . ?
C702 C707 C714 121(2) . . ?
C713 C707 C714 106.0(16) . . ?
C703 C708 C715 121(2) . . ?
C703 C708 C716 119(2) . . ?
C715 C708 C716 109.0(17) . . ?
C704 C709 C717 117(2) . . ?
C704 C709 C718 121(2) . . ?
C717 C709 C718 110.4(17) . . ?
C705 C710 C720 121(2) . . ?
C705 C710 C719 121(2) . . ?
C720 C710 C719 106.0(16) . . ?
C720 C711 C706 121(2) . . ?
C720 C711 C721 120(2) . . ?
C706 C711 C721 106.3(17) . . ?
C713 C712 C722 120(2) . . ?
C713 C712 C706 121(2) . . ?
C722 C712 C706 107.0(17) . . ?
C712 C713 C723 119(2) . . ?
C712 C713 C707 118(2) . . ?
C723 C713 C707 108.5(17) . . ?
C715 C714 C724 122(2) . . ?
C715 C714 C707 117(2) . . ?
C724 C714 C707 108.9(17) . . ?
C714 C715 C708 122(2) . . ?
C714 C715 C725 117(2) . . ?
C708 C715 C725 107.9(17) . . ?
C717 C716 C726 120(2) . . ?
C717 C716 C708 119(2) . . ?
C726 C716 C708 107.4(17) . . ?
C716 C717 C709 122(2) . . ?
C716 C717 C727 119(2) . . ?
C709 C717 C727 108.0(17) . . ?
C719 C718 C709 122(2) . . ?
C719 C718 C728 119(2) . . ?
C709 C718 C728 106.0(16) . . ?
C718 C719 C729 122(2) . . ?
C718 C719 C710 118(2) . . ?
C729 C719 C710 109.4(17) . . ?
C711 C720 C710 118(2) . . ?
C711 C720 C730 119(2) . . ?
C710 C720 C730 109.4(17) . . ?
C732 C721 C711 120(2) . . ?
C732 C721 C722 119(2) . . ?
C711 C721 C722 108.3(17) . . ?
C733 C722 C712 121(2) . . ?
C733 C722 C721 120(2) . . ?
C712 C722 C721 108.1(17) . . ?
C734 C723 C713 121(2) . . ?
C734 C723 C724 121(2) . . ?
C713 C723 C724 109.0(17) . . ?
C735 C724 C714 120(2) . . ?
C735 C724 C723 119(2) . . ?
C714 C724 C723 107.4(17) . . ?
C736 C725 C726 123(2) . . ?
C736 C725 C715 120(2) . . ?
C726 C725 C715 105.8(16) . . ?
C737 C726 C716 121(2) . . ?
C737 C726 C725 118(2) . . ?
C716 C726 C725 109.8(17) . . ?
C738 C727 C728 118(2) . . ?
C738 C727 C717 121(2) . . ?
C728 C727 C717 108.0(17) . . ?
C739 C728 C727 122(2) . . ?
C739 C728 C718 117(2) . . ?
C727 C728 C718 107.6(16) . . ?
C740 C729 C719 120(2) . . ?
C740 C729 C730 119(2) . . ?
C719 C729 C730 108.1(17) . . ?
C731 C730 C720 120(2) . . ?
C731 C730 C729 123(2) . . ?
C720 C730 C729 107.1(17) . . ?
C730 C731 C732 123(2) . . ?
C730 C731 C742 119(2) . . ?
C732 C731 C742 106.2(16) . . ?
C721 C732 C743 121(2) . . ?
C721 C732 C731 118(2) . . ?
C743 C732 C731 109.5(17) . . ?
C722 C733 C744 120(2) . . ?
C722 C733 C734 119(2) . . ?
C744 C733 C734 108.1(17) . . ?
C723 C734 C745 120(2) . . ?
C723 C734 C733 120(2) . . ?
C745 C734 C733 106.9(16) . . ?
C724 C735 C746 121(2) . . ?
C724 C735 C736 121(2) . . ?
C746 C735 C736 109.0(17) . . ?
C725 C736 C735 120(2) . . ?
C725 C736 C747 118(2) . . ?
C735 C736 C747 109.2(17) . . ?
C726 C737 C748 119(2) . . ?
C726 C737 C738 120(2) . . ?
C748 C737 C738 107.6(17) . . ?
C727 C738 C737 119(2) . . ?
C727 C738 C749 121(2) . . ?
C737 C738 C749 107.4(17) . . ?
C728 C739 C740 122(2) . . ?
C728 C739 C750 120(2) . . ?
C740 C739 C750 107.4(17) . . ?
C729 C740 C739 120(2) . . ?
C729 C740 C741 120(2) . . ?
C739 C740 C741 108.1(17) . . ?
C742 C741 C740 121(2) . . ?
C742 C741 C751 119(2) . . ?
C740 C741 C751 107.8(17) . . ?
C741 C742 C752 122(2) . . ?
C741 C742 C731 119(2) . . ?
C752 C742 C731 107.4(17) . . ?
C744 C743 C732 120(2) . . ?
C744 C743 C752 122(2) . . ?
C732 C743 C752 107.3(17) . . ?
C743 C744 C753 119(2) . . ?
C743 C744 C733 119(2) . . ?
C753 C744 C733 107.8(17) . . ?
C746 C745 C753 121(2) . . ?
C746 C745 C734 118(2) . . ?
C753 C745 C734 108.3(17) . . ?
C745 C746 C735 121(2) . . ?
C745 C746 C754 119(2) . . ?
C735 C746 C754 107.6(17) . . ?
C748 C747 C736 121(2) . . ?
C748 C747 C754 119(2) . . ?
C736 C747 C754 106.6(16) . . ?
C747 C748 C755 122(2) . . ?
C747 C748 C737 120(2) . . ?
C755 C748 C737 107.7(17) . . ?
C750 C749 C755 121(2) . . ?
C750 C749 C738 119(2) . . ?
C755 C749 C738 107.7(17) . . ?
C749 C750 C751 118(2) . . ?
C749 C750 C739 120(2) . . ?
C751 C750 C739 109.8(17) . . ?
C756 C751 C750 123(2) . . ?
C756 C751 C741 119(2) . . ?
C750 C751 C741 106.8(16) . . ?
C757 C752 C742 122(2) . . ?
C757 C752 C743 117(2) . . ?
C742 C752 C743 109.6(17) . . ?
C758 C753 C745 121(2) . . ?
C758 C753 C744 119(2) . . ?
C745 C753 C744 108.9(17) . . ?
C759 C754 C746 122(2) . . ?
C759 C754 C747 119(2) . . ?
C746 C754 C747 107.6(16) . . ?
C760 C755 C749 120(2) . . ?
C760 C755 C748 119(2) . . ?
C749 C755 C748 109.6(17) . . ?
C751 C756 C760 119(2) . . ?
C751 C756 C757 122(2) . . ?
C760 C756 C757 107.3(16) . . ?
C752 C757 C758 122(2) . . ?
C752 C757 C756 117(2) . . ?
C758 C757 C756 108.4(17) . . ?
C753 C758 C757 121(2) . . ?
C753 C758 C759 119(2) . . ?
C757 C758 C759 107.7(17) . . ?
C754 C759 C760 122(2) . . ?
C754 C759 C758 119(2) . . ?
C760 C759 C758 108.3(17) . . ?
C755 C760 C759 120(2) . . ?
C755 C760 C756 119(2) . . ?
C759 C760 C756 108.2(17) . . ?
C606 C601 C602 120(2) . . ?
C606 C601 C605 121(2) . . ?
C602 C601 C605 105.8(17) . . ?
C607 C602 C603 119(2) . . ?
C607 C602 C601 119(2) . . ?
C603 C602 C601 109.5(17) . . ?
C608 C603 C604 122(2) . . ?
C608 C603 C602 119(2) . . ?
C604 C603 C602 106.9(17) . . ?
C609 C604 C605 118(2) . . ?
C609 C604 C603 121(2) . . ?
C605 C604 C603 109.6(18) . . ?
C610 C605 C604 121(2) . . ?
C610 C605 C601 119(2) . . ?
C604 C605 C601 108.2(17) . . ?
C601 C606 C611 119(2) . . ?
C601 C606 C612 120(2) . . ?
C611 C606 C612 109.6(17) . . ?
C602 C607 C613 120(2) . . ?
C602 C607 C614 121(2) . . ?
C613 C607 C614 106.6(17) . . ?
C603 C608 C615 121(2) . . ?
C603 C608 C616 119(2) . . ?
C615 C608 C616 109.0(17) . . ?
C604 C609 C617 117(2) . . ?
C604 C609 C618 120(2) . . ?
C617 C609 C618 110.4(18) . . ?
C605 C610 C620 121(2) . . ?
C605 C610 C619 121(2) . . ?
C620 C610 C619 105.8(17) . . ?
C620 C611 C621 120(2) . . ?
C620 C611 C606 120(2) . . ?
C621 C611 C606 106.5(17) . . ?
C613 C612 C622 121(2) . . ?
C613 C612 C606 120(2) . . ?
C622 C612 C606 107.4(17) . . ?
C612 C613 C623 119(2) . . ?
C612 C613 C607 120(2) . . ?
C623 C613 C607 108.6(18) . . ?
C615 C614 C624 121(2) . . ?
C615 C614 C607 118(2) . . ?
C624 C614 C607 109.0(17) . . ?
C614 C615 C608 121(2) . . ?
C614 C615 C625 118(2) . . ?
C608 C615 C625 108.3(18) . . ?
C617 C616 C626 120(2) . . ?
C617 C616 C608 118(2) . . ?
C626 C616 C608 107.3(18) . . ?
C616 C617 C609 123(2) . . ?
C616 C617 C627 119(2) . . ?
C609 C617 C627 107.8(17) . . ?
C619 C618 C609 122(2) . . ?
C619 C618 C628 120(2) . . ?
C609 C618 C628 106.0(17) . . ?
C618 C619 C629 121(2) . . ?
C618 C619 C610 118(2) . . ?
C629 C619 C610 109.4(18) . . ?
C611 C620 C610 119(2) . . ?
C611 C620 C630 120(2) . . ?
C610 C620 C630 109.6(18) . . ?
C632 C621 C611 120(2) . . ?
C632 C621 C622 119(2) . . ?
C611 C621 C622 108.4(17) . . ?
C633 C622 C612 121(2) . . ?
C633 C622 C621 120(2) . . ?
C612 C622 C621 108.1(17) . . ?
C634 C623 C613 121(2) . . ?
C634 C623 C624 121(2) . . ?
C613 C623 C624 108.9(18) . . ?
C635 C624 C614 121(2) . . ?
C635 C624 C623 119(2) . . ?
C614 C624 C623 107.0(17) . . ?
C636 C625 C626 122(2) . . ?
C636 C625 C615 121(2) . . ?
C626 C625 C615 105.8(17) . . ?
C637 C626 C616 121(2) . . ?
C637 C626 C625 119(2) . . ?
C616 C626 C625 109.6(18) . . ?
C638 C627 C628 118(2) . . ?
C638 C627 C617 121(2) . . ?
C628 C627 C617 108.1(17) . . ?
C639 C628 C627 122(2) . . ?
C639 C628 C618 118(2) . . ?
C627 C628 C618 107.6(17) . . ?
C640 C629 C619 121(2) . . ?
C640 C629 C630 120(2) . . ?
C619 C629 C630 107.5(17) . . ?
C631 C630 C620 119(2) . . ?
C631 C630 C629 121(2) . . ?
C620 C630 C629 107.7(17) . . ?
C630 C631 C632 122(2) . . ?
C630 C631 C642 119(2) . . ?
C632 C631 C642 106.4(17) . . ?
C621 C632 C643 121(2) . . ?
C621 C632 C631 118(2) . . ?
C643 C632 C631 109.1(17) . . ?
C622 C633 C644 121(2) . . ?
C622 C633 C634 119(2) . . ?
C644 C633 C634 108.3(17) . . ?
C623 C634 C633 120(2) . . ?
C623 C634 C645 120(2) . . ?
C633 C634 C645 106.8(17) . . ?
C624 C635 C646 121(2) . . ?
C624 C635 C636 121(2) . . ?
C646 C635 C636 108.1(17) . . ?
C625 C636 C647 118(2) . . ?
C625 C636 C635 119(2) . . ?
C647 C636 C635 110.0(18) . . ?
C626 C637 C648 120(2) . . ?
C626 C637 C638 119(2) . . ?
C648 C637 C638 107.8(17) . . ?
C627 C638 C649 121(2) . . ?
C627 C638 C637 119(2) . . ?
C649 C638 C637 107.6(17) . . ?
C628 C639 C650 120(2) . . ?
C628 C639 C640 121(2) . . ?
C650 C639 C640 107.7(17) . . ?
C629 C640 C639 120(2) . . ?
C629 C640 C641 121(2) . . ?
C639 C640 C641 107.3(17) . . ?
C642 C641 C640 120(2) . . ?
C642 C641 C651 119(2) . . ?
C640 C641 C651 107.8(17) . . ?
C641 C642 C652 121(2) . . ?
C641 C642 C631 120(2) . . ?
C652 C642 C631 107.8(17) . . ?
C644 C643 C632 120(2) . . ?
C644 C643 C652 121(2) . . ?
C632 C643 C652 107.4(17) . . ?
C643 C644 C653 119(2) . . ?
C643 C644 C633 119(2) . . ?
C653 C644 C633 107.9(17) . . ?
C646 C645 C653 121(2) . . ?
C646 C645 C634 118(2) . . ?
C653 C645 C634 108.0(17) . . ?
C645 C646 C635 121(2) . . ?
C645 C646 C654 119(2) . . ?
C635 C646 C654 107.7(17) . . ?
C648 C647 C636 121(2) . . ?
C648 C647 C654 119(2) . . ?
C636 C647 C654 106.6(17) . . ?
C647 C648 C637 120(2) . . ?
C647 C648 C655 121(2) . . ?
C637 C648 C655 107.7(17) . . ?
C650 C649 C655 120(2) . . ?
C650 C649 C638 119(2) . . ?
C655 C649 C638 108.0(17) . . ?
C649 C650 C651 119(2) . . ?
C649 C650 C639 120(2) . . ?
C651 C650 C639 110.2(18) . . ?
C656 C651 C650 122(2) . . ?
C656 C651 C641 119(2) . . ?
C650 C651 C641 107.0(17) . . ?
C657 C652 C642 122(2) . . ?
C657 C652 C643 117(2) . . ?
C642 C652 C643 109.3(18) . . ?
C658 C653 C645 121(2) . . ?
C658 C653 C644 119(2) . . ?
C645 C653 C644 109.0(18) . . ?
C659 C654 C646 122(2) . . ?
C659 C654 C647 118(2) . . ?
C646 C654 C647 107.5(17) . . ?
C660 C655 C649 120(2) . . ?
C660 C655 C648 119(2) . . ?
C649 C655 C648 108.8(17) . . ?
C651 C656 C660 119(2) . . ?
C651 C656 C657 121(2) . . ?
C660 C656 C657 107.9(17) . . ?
C652 C657 C658 122(2) . . ?
C652 C657 C656 117(2) . . ?
C658 C657 C656 108.2(17) . . ?
C653 C658 C657 121(2) . . ?
C653 C658 C659 119(2) . . ?
C657 C658 C659 107.9(17) . . ?
C654 C659 C660 122(2) . . ?
C654 C659 C658 118(2) . . ?
C660 C659 C658 108.2(17) . . ?
C655 C660 C659 120(2) . . ?
C655 C660 C656 120(2) . . ?
C659 C660 C656 107.8(17) . . ?
N307 In1 N303 140.2(6) . . ?
N307 In1 N305 83.6(6) . . ?
N303 In1 N305 83.4(7) . . ?
N307 In1 N301 82.9(6) . . ?
N303 In1 N301 83.9(6) . . ?
N305 In1 N301 140.6(6) . . ?
N307 In1 Br2 107.2(4) . . ?
N303 In1 Br2 112.5(4) . . ?
N305 In1 Br2 113.1(4) . . ?
N301 In1 Br2 106.2(4) . . ?
C305 N305 C304 109.7(18) . . ?
C305 N305 In1 125.8(14) . . ?
C304 N305 In1 124.1(14) . . ?
C322 C314 C315 121.6(19) . . ?
C322 C314 C306 131(2) . . ?
C315 C314 C306 106.9(19) . . ?
C322 C330 C331 121(2) . . ?
C322 C330 H330 119.4 . . ?
C331 C330 H330 119.4 . . ?
C311 C310 C318 121.5(19) . . ?
C311 C310 C302 106.8(19) . . ?
C318 C310 C302 132(2) . . ?
C305 N306 C306 123.0(16) . . ?
C306 N307 C307 110.4(16) . . ?
C306 N307 In1 123.9(13) . . ?
C307 N307 In1 124.0(13) . . ?
C312 C313 C321 121(2) . . ?
C312 C313 C305 107(2) . . ?
C321 C313 C305 132(2) . . ?
C326 C318 C310 118(2) . . ?
C326 C318 H318 121.0 . . ?
C310 C318 H318 121.0 . . ?
C303 N303 C302 110.3(17) . . ?
C303 N303 In1 123.6(14) . . ?
C302 N303 In1 123.6(13) . . ?
C308 N301 C301 109.9(17) . . ?
C308 N301 In1 125.2(13) . . ?
C301 N301 In1 123.7(13) . . ?
C329 C321 C313 118(2) . . ?
C329 C321 H321 120.8 . . ?
C313 C321 H321 120.8 . . ?
C330 C322 C314 117(2) . . ?
C330 C322 H322 121.4 . . ?
C314 C322 H322 121.4 . . ?
C323 C331 C330 122(2) . . ?
C323 C331 H331 119.2 . . ?
C330 C331 H331 119.2 . . ?
C314 C315 C323 118.7(19) . . ?
C314 C315 C307 108.5(19) . . ?
C323 C315 C307 132.8(19) . . ?
N302 C301 N301 128.1(18) . . ?
N302 C301 C309 124.2(19) . . ?
N301 C301 C309 107.7(18) . . ?
N306 C305 N305 128.6(19) . . ?
N306 C305 C313 123(2) . . ?
N305 C305 C313 108.6(19) . . ?
C332 C324 C316 116(2) . . ?
C332 C324 H324 121.8 . . ?
C316 C324 H324 121.8 . . ?
C308 N308 C307 124.1(17) . . ?
C317 C309 C316 121(2) . . ?
C317 C309 C301 132(2) . . ?
C316 C309 C301 107.2(19) . . ?
C325 C332 C324 122(2) . . ?
C325 C332 H332 118.9 . . ?
C324 C332 H332 118.9 . . ?
C319 C327 C326 123(2) . . ?
C319 C327 H327 118.6 . . ?
C326 C327 H327 118.6 . . ?
C309 C316 C324 120.4(19) . . ?
C309 C316 C308 107.4(19) . . ?
C324 C316 C308 132(2) . . ?
C302 N302 C301 125.0(17) . . ?
N304 C304 N305 128.7(19) . . ?
N304 C304 C312 123(2) . . ?
N305 C304 C312 107.7(19) . . ?
C328 C320 C312 118(2) . . ?
C328 C320 H320 121.0 . . ?
C312 C320 H320 121.0 . . ?
C313 C312 C320 120(2) . . ?
C313 C312 C304 107.1(19) . . ?
C320 C312 C304 133(2) . . ?
C327 C319 C311 117(2) . . ?
C327 C319 H319 121.6 . . ?
C311 C319 H319 121.6 . . ?
C321 C329 C328 121(2) . . ?
C321 C329 H329 119.7 . . ?
C328 C329 H329 119.7 . . ?
C310 C311 C319 120(2) . . ?
C310 C311 C303 108.3(19) . . ?
C319 C311 C303 132(2) . . ?
N308 C307 N307 127.5(18) . . ?
N308 C307 C315 125.1(19) . . ?
N307 C307 C315 107.1(18) . . ?
C320 C328 C329 122(2) . . ?
C320 C328 H328 119.0 . . ?
C329 C328 H328 119.0 . . ?
N306 C306 N307 129.3(18) . . ?
N306 C306 C314 123.7(19) . . ?
N307 C306 C314 107.0(18) . . ?
C303 N304 C304 124.4(18) . . ?
C325 C317 C309 118(2) . . ?
C325 C317 H317 120.8 . . ?
C309 C317 H317 120.8 . . ?
N304 C303 N303 127.7(19) . . ?
N304 C303 C311 125(2) . . ?
N303 C303 C311 107.0(19) . . ?
N302 C302 N303 127.8(18) . . ?
N302 C302 C310 125(2) . . ?
N303 C302 C310 107.5(18) . . ?
C317 C325 C332 122(2) . . ?
C317 C325 H325 119.1 . . ?
C332 C325 H325 119.1 . . ?
N308 C308 N301 127.9(19) . . ?
N308 C308 C316 124(2) . . ?
N301 C308 C316 107.8(18) . . ?
C331 C323 C315 120(2) . . ?
C331 C323 H323 120.2 . . ?
C315 C323 H323 120.2 . . ?
C318 C326 C327 121(2) . . ?
C318 C326 H326 119.7 . . ?
C327 C326 H326 119.7 . . ?
C5S C4S C2S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C2S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S Cl6S 118(2) . . ?
C1S C6S Cl6S 122(2) . . ?
C3S C1S C6S 120.0 . . ?
C3S C1S Cl1S 119(2) . . ?
C6S C1S Cl1S 120(2) . . ?
C1S C3S C2S 120.0 . . ?
C1S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C2S C4S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C4S C2S H2S 120.0 . . ?
C402 C401 N401 115(2) . . ?
C402 C401 H40A 108.6 . . ?
N401 C401 H40A 108.6 . . ?
C402 C401 H40B 108.6 . . ?
N401 C401 H40B 108.6 . . ?
H40A C401 H40B 107.6 . . ?
C403 C402 C401 110(3) . . ?
C403 C402 H40C 109.6 . . ?
C401 C402 H40C 109.6 . . ?
C403 C402 H40D 109.6 . . ?
C401 C402 H40D 109.6 . . ?
H40C C402 H40D 108.1 . . ?
C402 C403 C404 116(3) . . ?
C402 C403 H41E 108.3 . . ?
C404 C403 H41E 108.3 . . ?
C402 C403 H40F 108.3 . . ?
C404 C403 H40F 108.3 . . ?
H41E C403 H40F 107.4 . . ?
C403 C404 H40G 109.5 . . ?
C403 C404 H40H 109.5 . . ?
H40G C404 H40H 109.5 . . ?
C403 C404 H40I 109.5 . . ?
H40G C404 H40I 109.5 . . ?
H40H C404 H40I 109.5 . . ?
C406 C405 N401 120(2) . . ?
C406 C405 H40J 107.2 . . ?
N401 C405 H40J 107.2 . . ?
C406 C405 H40K 107.2 . . ?
N401 C405 H40K 107.2 . . ?
H40J C405 H40K 106.9 . . ?
C407 C406 C405 115(2) . . ?
C407 C406 H40L 108.6 . . ?
C405 C406 H40L 108.6 . . ?
C407 C406 H40M 108.6 . . ?
C405 C406 H40M 108.6 . . ?
H40L C406 H40M 107.6 . . ?
C408 C407 C406 115(3) . . ?
C408 C407 H40N 108.6 . . ?
C406 C407 H40N 108.6 . . ?
C408 C407 H40O 108.6 . . ?
C406 C407 H40O 108.6 . . ?
H40N C407 H40O 107.6 . . ?
C407 C408 H40P 109.5 . . ?
C407 C408 H40Q 109.5 . . ?
H40P C408 H40Q 109.5 . . ?
C407 C408 H40R 109.5 . . ?
H40P C408 H40R 109.5 . . ?
H40Q C408 H40R 109.5 . . ?
N401 C409 C410 117(2) . . ?
N401 C409 H40S 108.1 . . ?
C410 C409 H40S 108.1 . . ?
N401 C409 H40T 108.1 . . ?
C410 C409 H40T 108.1 . . ?
H40S C409 H40T 107.3 . . ?
C411 C410 C409 111(2) . . ?
C411 C410 H41A 109.5 . . ?
C409 C410 H41A 109.5 . . ?
C411 C410 H41B 109.5 . . ?
C409 C410 H41B 109.5 . . ?
H41A C410 H41B 108.1 . . ?
C410 C411 C412 118(3) . . ?
C410 C411 H41C 107.7 . . ?
C412 C411 H41C 107.7 . . ?
C410 C411 H41D 107.7 . . ?
C412 C411 H41D 107.7 . . ?
H41C C411 H41D 107.1 . . ?
C411 C412 H41Z 109.5 . . ?
C411 C412 H41F 109.5 . . ?
H41Z C412 H41F 109.5 . . ?
C411 C412 H41G 109.5 . . ?
H41Z C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
C414 C413 N401 117.6(19) . . ?
C414 C413 H41H 107.9 . . ?
N401 C413 H41H 107.9 . . ?
C414 C413 H41I 107.9 . . ?
N401 C413 H41I 107.9 . . ?
H41H C413 H41I 107.2 . . ?
C413 C414 C415 114(2) . . ?
C413 C414 H41J 108.7 . . ?
C415 C414 H41J 108.7 . . ?
C413 C414 H41K 108.7 . . ?
C415 C414 H41K 108.7 . . ?
H41J C414 H41K 107.6 . . ?
C416 C415 C414 117(2) . . ?
C416 C415 H41L 108.1 . . ?
C414 C415 H41L 108.1 . . ?
C416 C415 H41M 108.1 . . ?
C414 C415 H41M 108.1 . . ?
H41L C415 H41M 107.3 . . ?
C415 C416 H41N 109.5 . . ?
C415 C416 H41O 109.5 . . ?
H41N C416 H41O 109.5 . . ?
C415 C416 H41P 109.5 . . ?
H41N C416 H41P 109.5 . . ?
H41O C416 H41P 109.5 . . ?
C413 N401 C409 112.6(19) . . ?
C413 N401 C401 108.0(17) . . ?
C409 N401 C401 111(2) . . ?
C413 N401 C405 109.9(18) . . ?
C409 N401 C405 105.8(17) . . ?
C401 N401 C405 109(2) . . ?
N501 C501 C502 115.4(17) . . ?
N501 C501 H50A 108.4 . . ?
C502 C501 H50A 108.4 . . ?
N501 C501 H50B 108.4 . . ?
C502 C501 H50B 108.4 . . ?
H50A C501 H50B 107.5 . . ?
C503 C502 C501 112(2) . . ?
C503 C502 H50C 109.1 . . ?
C501 C502 H50C 109.1 . . ?
C503 C502 H50D 109.1 . . ?
C501 C502 H50D 109.1 . . ?
H50C C502 H50D 107.9 . . ?
C502 C503 C504 114(2) . . ?
C502 C503 H50E 108.7 . . ?
C504 C503 H50E 108.7 . . ?
C502 C503 H50F 108.7 . . ?
C504 C503 H50F 108.7 . . ?
H50E C503 H50F 107.6 . . ?
C506 C505 N501 113.2(17) . . ?
C506 C505 H50G 108.9 . . ?
N501 C505 H50G 108.9 . . ?
C506 C505 H50H 108.9 . . ?
N501 C505 H50H 108.9 . . ?
H50G C505 H50H 107.7 . . ?
C503 C504 H50I 109.5 . . ?
C503 C504 H50J 109.5 . . ?
H50I C504 H50J 109.5 . . ?
C503 C504 H50K 109.5 . . ?
H50I C504 H50K 109.5 . . ?
H50J C504 H50K 109.5 . . ?
C507 C506 C505 111.4(18) . . ?
C507 C506 H50L 109.3 . . ?
C505 C506 H50L 109.3 . . ?
C507 C506 H50M 109.3 . . ?
C505 C506 H50M 109.3 . . ?
H50L C506 H50M 108.0 . . ?
C506 C507 C508 113(2) . . ?
C506 C507 H50N 109.0 . . ?
C508 C507 H50N 109.0 . . ?
C506 C507 H50O 109.0 . . ?
C508 C507 H50O 109.0 . . ?
H50N C507 H50O 107.8 . . ?
C507 C508 H50P 109.5 . . ?
C507 C508 H50Q 109.5 . . ?
H50P C508 H50Q 109.5 . . ?
C507 C508 H50R 109.5 . . ?
H50P C508 H50R 109.5 . . ?
H50Q C508 H50R 109.5 . . ?
C510 C509 N501 115.4(15) . . ?
C510 C509 H50S 108.4 . . ?
N501 C509 H50S 108.4 . . ?
C510 C509 H50T 108.4 . . ?
N501 C509 H50T 108.4 . . ?
H50S C509 H50T 107.5 . . ?
C511 C510 C509 110.8(17) . . ?
C511 C510 H51A 109.5 . . ?
C509 C510 H51A 109.5 . . ?
C511 C510 H51B 109.5 . . ?
C509 C510 H51B 109.5 . . ?
H51A C510 H51B 108.1 . . ?
C510 C511 C512 112.0(18) . . ?
C510 C511 H51C 109.2 . . ?
C512 C511 H51C 109.2 . . ?
C510 C511 H51D 109.2 . . ?
C512 C511 H51D 109.2 . . ?
H51C C511 H51D 107.9 . . ?
C511 C512 H51E 109.5 . . ?
C511 C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C511 C512 H51G 109.5 . . ?
H51E C512 H51G 109.5 . . ?
H51F C512 H51G 109.5 . . ?
C514 C513 N501 114.9(15) . . ?
C514 C513 H51H 108.5 . . ?
N501 C513 H51H 108.5 . . ?
C514 C513 H51I 108.5 . . ?
N501 C513 H51I 108.5 . . ?
H51H C513 H51I 107.5 . . ?
C515 C514 C513 109.5(17) . . ?
C515 C514 H51J 109.8 . . ?
C513 C514 H51J 109.8 . . ?
C515 C514 H51K 109.8 . . ?
C513 C514 H51K 109.8 . . ?
H51J C514 H51K 108.2 . . ?
C514 C515 C516 112.5(18) . . ?
C514 C515 H51L 109.1 . . ?
C516 C515 H51L 109.1 . . ?
C514 C515 H51M 109.1 . . ?
C516 C515 H51M 109.1 . . ?
H51L C515 H51M 107.8 . . ?
C515 C516 H51N 109.5 . . ?
C515 C516 H51O 109.5 . . ?
H51N C516 H51O 109.5 . . ?
C515 C516 H51P 109.5 . . ?
H51N C516 H51P 109.5 . . ?
H51O C516 H51P 109.5 . . ?
C501 N501 C509 111.4(15) . . ?
C501 N501 C513 111.0(14) . . ?
C509 N501 C513 106.3(14) . . ?
C501 N501 C505 106.6(15) . . ?
C509 N501 C505 110.6(14) . . ?
C513 N501 C505 111.0(14) . . ?
C102 C101 N101 125(5) . . ?
C102 C101 H10A 106.1 . . ?
N101 C101 H10A 106.1 . . ?
C102 C101 H10B 106.1 . . ?
N101 C101 H10B 106.1 . . ?
H10A C101 H10B 106.3 . . ?
C101 C102 C103 115(5) . . ?
C101 C102 H10C 108.5 . . ?
C103 C102 H10C 108.5 . . ?
C101 C102 H10D 108.5 . . ?
C103 C102 H10D 108.5 . . ?
H10C C102 H10D 107.5 . . ?
C104 C103 C102 116(5) . . ?
C104 C103 H10E 108.2 . . ?
C102 C103 H10E 108.2 . . ?
C104 C103 H10F 108.2 . . ?
C102 C103 H10F 108.2 . . ?
H10E C103 H10F 107.3 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 N101 136(5) . . ?
C106 C105 H10J 103.2 . . ?
N101 C105 H10J 103.2 . . ?
C106 C105 H10K 103.1 . . ?
N101 C105 H10K 103.1 . . ?
H10J C105 H10K 105.1 . . ?
C105 C106 C107 124(6) . . ?
C105 C106 H10L 106.3 . . ?
C107 C106 H10L 106.3 . . ?
C105 C106 H10M 106.3 . . ?
C107 C106 H10M 106.3 . . ?
H10L C106 H10M 106.4 . . ?
C108 C107 C106 117(5) . . ?
C108 C107 H10N 107.9 . . ?
C106 C107 H10N 107.9 . . ?
C108 C107 H10O 107.9 . . ?
C106 C107 H10O 107.9 . . ?
H10N C107 H10O 107.2 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C110 C109 N101 118(4) . . ?
C110 C109 H10S 107.8 . . ?
N101 C109 H10S 107.8 . . ?
C110 C109 H10T 107.8 . . ?
N101 C109 H10T 107.8 . . ?
H10S C109 H10T 107.1 . . ?
C111 C110 C109 128(5) . . ?
C111 C110 H11A 105.4 . . ?
C109 C110 H11A 105.4 . . ?
C111 C110 H11B 105.4 . . ?
C109 C110 H11B 105.4 . . ?
H11A C110 H11B 106.0 . . ?
C110 C111 C112 120(5) . . ?
C110 C111 H11C 107.3 . . ?
C112 C111 H11C 107.3 . . ?
C110 C111 H11D 107.3 . . ?
C112 C111 H11D 107.3 . . ?
H11C C111 H11D 106.9 . . ?
C111 C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C114 C113 N101 125(4) . . ?
C114 C113 H11H 106.0 . . ?
N101 C113 H11H 106.0 . . ?
C114 C113 H11I 106.0 . . ?
N101 C113 H11I 106.0 . . ?
H11H C113 H11I 106.3 . . ?
C113 C114 C115 119(5) . . ?
C113 C114 H11J 107.5 . . ?
C115 C114 H11J 107.5 . . ?
C113 C114 H11K 107.5 . . ?
C115 C114 H11K 107.5 . . ?
H11J C114 H11K 107.0 . . ?
C116 C115 C114 123(6) . . ?
C116 C115 H11L 106.6 . . ?
C114 C115 H11L 106.6 . . ?
C116 C115 H11M 106.6 . . ?
C114 C115 H11M 106.6 . . ?
H11L C115 H11M 106.6 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C101 N101 C113 110(3) . . ?
C101 N101 C105 114(3) . . ?
C113 N101 C105 112(3) . . ?
C101 N101 C109 109(3) . . ?
C113 N101 C109 108(3) . . ?
C105 N101 C109 104(3) . . ?
C1A2 C1A1 H1A1 106.8 . . ?
C1A2 C1A1 H1A2 106.8 . . ?
H1A1 C1A1 H1A2 106.7 . . ?
C1A1 C1A2 C1A3 110(4) . . ?
C1A1 C1A2 H1A3 109.8 . . ?
C1A3 C1A2 H1A3 109.8 . . ?
C1A1 C1A2 H1A4 109.8 . . ?
C1A3 C1A2 H1A4 109.8 . . ?
H1A3 C1A2 H1A4 108.2 . . ?
C1A4 C1A3 C1A2 113(4) . . ?
C1A4 C1A3 H1A5 108.9 . . ?
C1A2 C1A3 H1A5 108.9 . . ?
C1A4 C1A3 H1A6 108.9 . . ?
C1A2 C1A3 H1A6 108.9 . . ?
H1A5 C1A3 H1A6 107.8 . . ?
C1A3 C1A4 H1A7 109.5 . . ?
C1A3 C1A4 H1A8 109.5 . . ?
H1A7 C1A4 H1A8 109.5 . . ?
C1A3 C1A4 H1A9 109.5 . . ?
H1A7 C1A4 H1A9 109.5 . . ?
H1A8 C1A4 H1A9 109.5 . . ?
C1A6 C1A5 H1AX 100.0 . . ?
C1A6 C1A5 H1AY 100.0 . . ?
H1AX C1A5 H1AY 104.2 . . ?
C1A5 C1A6 C1A7 131(5) . . ?
C1A5 C1A6 H1AZ 104.5 . . ?
C1A7 C1A6 H1AZ 104.5 . . ?
C1A5 C1A6 H1AA 104.5 . . ?
C1A7 C1A6 H1AA 104.5 . . ?
H1AZ C1A6 H1AA 105.6 . . ?
C1A8 C1A7 C1A6 120(4) . . ?
C1A8 C1A7 H1AB 107.2 . . ?
C1A6 C1A7 H1AB 107.2 . . ?
C1A8 C1A7 H1AC 107.2 . . ?
C1A6 C1A7 H1AC 107.2 . . ?
H1AB C1A7 H1AC 106.9 . . ?
C1A7 C1A8 H1AD 109.5 . . ?
C1A7 C1A8 H1AE 109.5 . . ?
H1AD C1A8 H1AE 109.5 . . ?
C1A7 C1A8 H1AF 109.5 . . ?
H1AD C1A8 H1AF 109.5 . . ?
H1AE C1A8 H1AF 109.5 . . ?
C1B0 C1A9 H1AG 108.8 . . ?
C1B0 C1A9 H1AH 108.8 . . ?
H1AG C1A9 H1AH 107.7 . . ?
C1B1 C1B0 C1A9 118(4) . . ?
C1B1 C1B0 H1B1 107.7 . . ?
C1A9 C1B0 H1B1 107.7 . . ?
C1B1 C1B0 H1B2 107.7 . . ?
C1A9 C1B0 H1B2 107.7 . . ?
H1B1 C1B0 H1B2 107.1 . . ?
C1B0 C1B1 C1B2 120(4) . . ?
C1B0 C1B1 H1B3 107.4 . . ?
C1B2 C1B1 H1B3 107.4 . . ?
C1B0 C1B1 H1B4 107.4 . . ?
C1B2 C1B1 H1B4 107.4 . . ?
H1B3 C1B1 H1B4 106.9 . . ?
C1B1 C1B2 H1B5 109.5 . . ?
C1B1 C1B2 H1B6 109.5 . . ?
H1B5 C1B2 H1B6 109.5 . . ?
C1B1 C1B2 H1B7 109.5 . . ?
H1B5 C1B2 H1B7 109.5 . . ?
H1B6 C1B2 H1B7 109.5 . . ?
C1B4 C1B3 H1B8 105.4 . . ?
C1B4 C1B3 H1B9 105.4 . . ?
H1B8 C1B3 H1B9 106.0 . . ?
C1B3 C1B4 C1B5 123(5) . . ?
C1B3 C1B4 H1BX 106.6 . . ?
C1B5 C1B4 H1BX 106.6 . . ?
C1B3 C1B4 H1BY 106.6 . . ?
C1B5 C1B4 H1BY 106.6 . . ?
H1BX C1B4 H1BY 106.5 . . ?
C1B6 C1B5 C1B4 123(5) . . ?
C1B6 C1B5 H1BZ 106.6 . . ?
C1B4 C1B5 H1BZ 106.6 . . ?
C1B6 C1B5 H1BA 106.6 . . ?
C1B4 C1B5 H1BA 106.6 . . ?
H1BZ C1B5 H1BA 106.6 . . ?
C1B5 C1B6 H1BB 109.5 . . ?
C1B5 C1B6 H1BC 109.5 . . ?
H1BB C1B6 H1BC 109.5 . . ?
C1B5 C1B6 H1BD 109.5 . . ?
H1BB C1B6 H1BD 109.5 . . ?
H1BC C1B6 H1BD 109.5 . . ?

_refine_diff_density_max         1.026
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.134

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 996934'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2TEA_C60_InBrPc_C6H4Cl2_C6H14_90_K

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H16 N8 In Br, C60, 2(C8 H20 N), C6 H4 Cl2, C6H14'
_chemical_formula_sum            'C120 H74 Br Cl2 In N10'
_chemical_formula_weight         1921.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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                   22.3081(5)
_cell_length_b                   16.9276(4)
_cell_length_c                   24.9563(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.282(1)
_cell_angle_gamma                90
_cell_volume                     8521.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7568
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.46

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             3928
_exptl_transmission_factor_min   0.812
_exptl_transmission_factor_max   0.914
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.181
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.86367
_exptl_absorpt_correction_T_max  0.91505
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54020
_diffrn_reflns_av_unetI/netI     0.1410
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.504
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17342
_reflns_number_gt                7971
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17342
_refine_ls_number_parameters     1717
_refine_ls_number_restraints     3038
_refine_ls_R_factor_all          0.2522
_refine_ls_R_factor_gt           0.1349
_refine_ls_wR_factor_ref         0.4274
_refine_ls_wR_factor_gt          0.3716
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_restrained_S_all      1.243
_refine_ls_shift/su_max          0.025
_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
C201 C 0.4046(10) 0.3032(15) 0.2052(9) 0.060(7) Uani 0.242(9) 1 d D U P A 1
C202 C 0.4592(10) 0.3485(13) 0.2506(11) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C203 C 0.5108(13) 0.3649(12) 0.2303(10) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C204 C 0.4871(11) 0.3333(14) 0.1707(8) 0.049(7) Uani 0.242(9) 1 d D U P A 1
C205 C 0.4235(9) 0.2951(14) 0.1558(9) 0.056(6) Uani 0.242(9) 1 d D U P A 1
C206 C 0.3408(10) 0.3198(17) 0.1944(9) 0.067(8) Uani 0.242(9) 1 d D U P A 1
C207 C 0.2898(10) 0.3261(16) 0.1339(9) 0.067(8) Uani 0.242(9) 1 d D U P A 1
C208 C 0.2426(13) 0.3863(12) 0.1338(9) 0.069(8) Uani 0.242(9) 1 d D U P A 1
C209 C 0.2660(12) 0.4173(11) 0.1935(9) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C210 C 0.3261(10) 0.3757(13) 0.2313(12) 0.063(8) Uani 0.242(9) 1 d D U P A 1
C211 C 0.4452(10) 0.4031(14) 0.2837(11) 0.068(8) Uani 0.242(9) 1 d D U P A 1
C212 C 0.3770(10) 0.4151(14) 0.2755(11) 0.074(11) Uani 0.242(9) 1 d D U P A 1
C213 C 0.3713(11) 0.4989(12) 0.2844(12) 0.068(9) Uani 0.242(9) 1 d D U P A 1
C214 C 0.4357(10) 0.5362(14) 0.3003(13) 0.068(10) Uani 0.242(9) 1 d D U P A 1
C215 C 0.4822(13) 0.4762(11) 0.3008(11) 0.062(7) Uani 0.242(9) 1 d D U P A 1
C216 C 0.5430(12) 0.4359(13) 0.2439(9) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C217 C 0.5280(11) 0.4941(11) 0.2786(12) 0.057(6) Uani 0.242(9) 1 d D U P A 1
C218 C 0.5318(12) 0.5727(13) 0.2589(11) 0.054(7) Uani 0.242(9) 1 d D U P A 1
C219 C 0.5467(14) 0.5636(13) 0.2085(9) 0.059(7) Uani 0.242(9) 1 d D U P A 1
C220 C 0.5551(14) 0.4796(11) 0.1991(9) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C221 C 0.4992(12) 0.3738(15) 0.1286(8) 0.050(7) Uani 0.242(9) 1 d D U P A 1
C222 C 0.5316(17) 0.4504(11) 0.1425(9) 0.056(8) Uani 0.242(9) 1 d D U P A 1
C223 C 0.5062(11) 0.5047(12) 0.0918(8) 0.056(6) Uani 0.242(9) 1 d D U P A 1
C224 C 0.4508(11) 0.4609(12) 0.0468(12) 0.053(7) Uani 0.242(9) 1 d D U P A 1
C225 C 0.4472(10) 0.3815(15) 0.0684(10) 0.051(7) Uani 0.242(9) 1 d D U P A 1
C226 C 0.3747(9) 0.3007(16) 0.0984(9) 0.055(7) Uani 0.242(9) 1 d D U P A 1
C227 C 0.3858(11) 0.3473(16) 0.0547(10) 0.072(11) Uani 0.242(9) 1 d D U P A 1
C228 C 0.3255(10) 0.3887(13) 0.0158(14) 0.055(8) Uani 0.242(9) 1 d D U P A 1
C229 C 0.2739(14) 0.3703(13) 0.0350(11) 0.072(11) Uani 0.242(9) 1 d D U P A 1
C230 C 0.3070(11) 0.3199(18) 0.0874(9) 0.067(9) Uani 0.242(9) 1 d D U P A 1
C231 C 0.3580(10) 0.6954(16) 0.0901(9) 0.060(7) Uani 0.242(9) 1 d D U P A 1
C232 C 0.3046(9) 0.6534(13) 0.0434(11) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C233 C 0.2558(14) 0.6344(13) 0.0663(10) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C234 C 0.2771(11) 0.6659(14) 0.1262(8) 0.049(7) Uani 0.242(9) 1 d D U P A 1
C235 C 0.3414(9) 0.6990(16) 0.1405(9) 0.056(6) Uani 0.242(9) 1 d D U P A 1
C236 C 0.4230(9) 0.6804(16) 0.1009(9) 0.067(8) Uani 0.242(9) 1 d D U P A 1
C237 C 0.4735(11) 0.6746(16) 0.1609(9) 0.067(8) Uani 0.242(9) 1 d D U P A 1
C238 C 0.5180(15) 0.6130(13) 0.1603(9) 0.069(8) Uani 0.242(9) 1 d D U P A 1
C239 C 0.4993(11) 0.5837(12) 0.1012(9) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C240 C 0.4380(10) 0.6242(13) 0.0648(12) 0.063(8) Uani 0.242(9) 1 d D U P A 1
C241 C 0.3185(10) 0.5990(15) 0.0088(11) 0.068(8) Uani 0.242(9) 1 d D U P A 1
C242 C 0.3875(10) 0.5842(15) 0.0199(11) 0.074(11) Uani 0.242(9) 1 d D U P A 1
C243 C 0.3945(11) 0.5001(12) 0.0108(12) 0.068(9) Uani 0.242(9) 1 d D U P A 1
C244 C 0.3288(11) 0.4630(15) -0.0051(14) 0.068(10) Uani 0.242(9) 1 d D U P A 1
C245 C 0.2823(13) 0.5234(11) -0.0068(12) 0.062(7) Uani 0.242(9) 1 d D U P A 1
C246 C 0.2215(13) 0.5637(14) 0.0514(10) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C247 C 0.2350(11) 0.5069(11) 0.0133(11) 0.057(6) Uani 0.242(9) 1 d D U P A 1
C248 C 0.2311(12) 0.4288(13) 0.0352(11) 0.054(7) Uani 0.242(9) 1 d D U P A 1
C249 C 0.2147(13) 0.4371(12) 0.0857(9) 0.059(7) Uani 0.242(9) 1 d D U P A 1
C250 C 0.2084(13) 0.5204(11) 0.0959(9) 0.058(7) Uani 0.242(9) 1 d D U P A 1
C251 C 0.2656(12) 0.6244(15) 0.1684(8) 0.050(7) Uani 0.242(9) 1 d D U P A 1
C252 C 0.2298(14) 0.5495(11) 0.1528(9) 0.056(8) Uani 0.242(9) 1 d D U P A 1
C253 C 0.2603(11) 0.4965(12) 0.2028(9) 0.056(6) Uani 0.242(9) 1 d D U P A 1
C254 C 0.3144(10) 0.5383(11) 0.2498(12) 0.053(7) Uani 0.242(9) 1 d D U P A 1
C255 C 0.3170(10) 0.6182(14) 0.2284(10) 0.051(7) Uani 0.242(9) 1 d D U P A 1
C256 C 0.3906(9) 0.6958(16) 0.1987(9) 0.055(7) Uani 0.242(9) 1 d D U P A 1
C257 C 0.3782(10) 0.6528(15) 0.2428(10) 0.072(11) Uani 0.242(9) 1 d D U P A 1
C258 C 0.4385(10) 0.6112(13) 0.2798(14) 0.055(8) Uani 0.242(9) 1 d D U P A 1
C259 C 0.4881(13) 0.6297(13) 0.2590(11) 0.072(11) Uani 0.242(9) 1 d D U P A 1
C260 C 0.4577(11) 0.6822(16) 0.2078(8) 0.067(9) Uani 0.242(9) 1 d D U P A 1
C401 C 0.3213(7) 0.3849(10) 0.2236(7) 0.075(4) Uani 0.758(9) 1 d D U P A 2
C402 C 0.2825(8) 0.4589(10) 0.2124(7) 0.090(4) Uani 0.758(9) 1 d D U P A 2
C403 C 0.3248(8) 0.5223(11) 0.2512(8) 0.091(5) Uani 0.758(9) 1 d D U P A 2
C404 C 0.3899(8) 0.4880(10) 0.2846(7) 0.087(4) Uani 0.758(9) 1 d D U P A 2
C405 C 0.3875(7) 0.4049(10) 0.2702(6) 0.074(4) Uani 0.758(9) 1 d D U P A 2
C406 C 0.3138(7) 0.3339(10) 0.1801(7) 0.078(4) Uani 0.758(9) 1 d D U P A 2
C407 C 0.3719(8) 0.2998(10) 0.1763(7) 0.084(4) Uani 0.758(9) 1 d D U P A 2
C408 C 0.3570(8) 0.2910(9) 0.1127(7) 0.080(4) Uani 0.758(9) 1 d D U P A 2
C409 C 0.2924(8) 0.3257(10) 0.0796(7) 0.075(4) Uani 0.758(9) 1 d D U P A 2
C410 C 0.2647(8) 0.3504(10) 0.1197(6) 0.078(4) Uani 0.758(9) 1 d D U P A 2
C411 C 0.2357(7) 0.4739(9) 0.1567(7) 0.084(4) Uani 0.758(9) 1 d D U P A 2
C412 C 0.2270(8) 0.4169(9) 0.1092(7) 0.077(4) Uani 0.758(9) 1 d D U P A 2
C413 C 0.2132(8) 0.4646(9) 0.0574(7) 0.078(4) Uani 0.758(9) 1 d D U P A 2
C414 C 0.2147(8) 0.5483(9) 0.0726(7) 0.077(4) Uani 0.758(9) 1 d D U P A 2
C415 C 0.2283(8) 0.5528(10) 0.1347(7) 0.079(4) Uani 0.758(9) 1 d D U P A 2
C416 C 0.3159(9) 0.5971(11) 0.2285(7) 0.088(5) Uani 0.758(9) 1 d D U P A 2
C417 C 0.2699(9) 0.6137(11) 0.1687(7) 0.083(5) Uani 0.758(9) 1 d D U P A 2
C418 C 0.2950(8) 0.6709(10) 0.1420(6) 0.074(4) Uani 0.758(9) 1 d D U P A 2
C419 C 0.3604(7) 0.6908(9) 0.1858(6) 0.075(4) Uani 0.758(9) 1 d D U P A 2
C420 C 0.3746(9) 0.6457(11) 0.2406(7) 0.089(5) Uani 0.758(9) 1 d D U P A 2
C421 C 0.4446(8) 0.5338(10) 0.2956(7) 0.086(4) Uani 0.758(9) 1 d D U P A 2
C422 C 0.4369(9) 0.6133(11) 0.2716(8) 0.093(5) Uani 0.758(9) 1 d D U P A 2
C423 C 0.4900(8) 0.6309(10) 0.2529(7) 0.092(5) Uani 0.758(9) 1 d D U P A 2
C424 C 0.5310(10) 0.5588(11) 0.2668(8) 0.095(5) Uani 0.758(9) 1 d D U P A 2
C425 C 0.5025(8) 0.4985(10) 0.2912(7) 0.092(4) Uani 0.758(9) 1 d D U P A 2
C426 C 0.4418(7) 0.3717(10) 0.2657(6) 0.078(4) Uani 0.758(9) 1 d D U P A 2
C427 C 0.5000(7) 0.4182(9) 0.2763(6) 0.079(4) Uani 0.758(9) 1 d D U P A 2
C428 C 0.5279(8) 0.3942(10) 0.2356(7) 0.079(4) Uani 0.758(9) 1 d D U P A 2
C429 C 0.4877(7) 0.3304(10) 0.1982(6) 0.076(4) Uani 0.758(9) 1 d D U P A 2
C430 C 0.4339(8) 0.3194(10) 0.2170(7) 0.083(4) Uani 0.758(9) 1 d D U P A 2
C431 C 0.4480(8) 0.6144(11) 0.0563(7) 0.084(4) Uani 0.758(9) 1 d D U P A 2
C432 C 0.4873(8) 0.5441(9) 0.0693(6) 0.073(4) Uani 0.758(9) 1 d D U P A 2
C433 C 0.4456(8) 0.4803(9) 0.0320(7) 0.076(4) Uani 0.758(9) 1 d D U P A 2
C434 C 0.3781(7) 0.5108(8) -0.0022(6) 0.062(3) Uani 0.758(9) 1 d D U P A 2
C435 C 0.3802(7) 0.5918(9) 0.0138(6) 0.067(4) Uani 0.758(9) 1 d D U P A 2
C436 C 0.4529(8) 0.6637(9) 0.1026(7) 0.076(4) Uani 0.758(9) 1 d D U P A 2
C437 C 0.3961(8) 0.7000(10) 0.1064(7) 0.082(4) Uani 0.758(9) 1 d D U P A 2
C438 C 0.4097(8) 0.7031(9) 0.1677(6) 0.082(4) Uani 0.758(9) 1 d D U P A 2
C439 C 0.4743(8) 0.6746(11) 0.2025(7) 0.084(4) Uani 0.758(9) 1 d D U P A 2
C440 C 0.5014(8) 0.6504(10) 0.1618(7) 0.083(4) Uani 0.758(9) 1 d D U P A 2
C441 C 0.5339(7) 0.5286(9) 0.1271(7) 0.081(4) Uani 0.758(9) 1 d D U P A 2
C442 C 0.5406(7) 0.5836(10) 0.1752(7) 0.084(4) Uani 0.758(9) 1 d D U P A 2
C443 C 0.5554(8) 0.5368(10) 0.2288(7) 0.089(4) Uani 0.758(9) 1 d D U P A 2
C444 C 0.5539(8) 0.4508(10) 0.2119(7) 0.086(4) Uani 0.758(9) 1 d D U P A 2
C445 C 0.5415(9) 0.4474(10) 0.1510(7) 0.083(4) Uani 0.758(9) 1 d D U P A 2
C446 C 0.4528(8) 0.4039(9) 0.0539(7) 0.074(4) Uani 0.758(9) 1 d D U P A 2
C447 C 0.5031(7) 0.3885(10) 0.1151(7) 0.073(4) Uani 0.758(9) 1 d D U P A 2
C448 C 0.4748(8) 0.3300(9) 0.1393(6) 0.080(4) Uani 0.758(9) 1 d D U P A 2
C449 C 0.4081(7) 0.3095(9) 0.0953(6) 0.072(4) Uani 0.758(9) 1 d D U P A 2
C450 C 0.3931(7) 0.3573(9) 0.0427(7) 0.071(4) Uani 0.758(9) 1 d D U P A 2
C451 C 0.3223(7) 0.4672(8) -0.0123(7) 0.064(4) Uani 0.758(9) 1 d D U P A 2
C452 C 0.3294(7) 0.3861(8) 0.0093(6) 0.057(4) Uani 0.758(9) 1 d D U P A 2
C453 C 0.2792(7) 0.3709(9) 0.0303(6) 0.068(4) Uani 0.758(9) 1 d D U P A 2
C454 C 0.2391(8) 0.4434(9) 0.0193(7) 0.073(4) Uani 0.758(9) 1 d D U P A 2
C455 C 0.2644(7) 0.5018(8) -0.0098(6) 0.058(3) Uani 0.758(9) 1 d D U P A 2
C456 C 0.3249(7) 0.6288(8) 0.0180(7) 0.065(4) Uani 0.758(9) 1 d D U P A 2
C457 C 0.2676(7) 0.5805(8) 0.0069(6) 0.065(3) Uani 0.758(9) 1 d D U P A 2
C458 C 0.2404(7) 0.6038(8) 0.0474(6) 0.061(3) Uani 0.758(9) 1 d D U P A 2
C459 C 0.2809(7) 0.6654(8) 0.0837(6) 0.067(3) Uani 0.758(9) 1 d D U P A 2
C460 C 0.3342(8) 0.6816(9) 0.0646(7) 0.072(4) Uani 0.758(9) 1 d D U P A 2
N2 N 0.2309(4) 0.1392(4) 0.2881(3) 0.056(2) Uani 1 1 d D U . . .
C41 C 0.2409(6) 0.2027(7) 0.2488(5) 0.086(4) Uani 1 1 d D U . . .
H41A H 0.2617 0.2494 0.2737 0.104 Uiso 1 1 calc R U . . .
H41B H 0.2723 0.1822 0.2337 0.104 Uiso 1 1 calc R U . . .
C42 C 0.1939(6) 0.1717(6) 0.3206(6) 0.076(3) Uani 1 1 d D U . . .
H42A H 0.2203 0.2166 0.3446 0.091 Uiso 1 1 calc R U . . .
H42B H 0.1522 0.1944 0.2905 0.091 Uiso 1 1 calc R U . . .
C43 C 0.2965(5) 0.1067(8) 0.3329(6) 0.094(4) Uani 1 1 d D U . . .
H43A H 0.3206 0.0824 0.3116 0.113 Uiso 1 1 calc R U . . .
H43B H 0.2880 0.0648 0.3564 0.113 Uiso 1 1 calc R U . . .
C44 C 0.1932(7) 0.0699(7) 0.2482(6) 0.098(4) Uani 1 1 d D U . . .
H44A H 0.1855 0.0298 0.2734 0.118 Uiso 1 1 calc R U . . .
H44B H 0.1493 0.0895 0.2198 0.118 Uiso 1 1 calc R U . . .
C45 C 0.1781(7) 0.2293(9) 0.1963(6) 0.110(5) Uani 1 1 d D U . . .
H45A H 0.1889 0.2716 0.1751 0.165 Uiso 1 1 calc R U . . .
H45B H 0.1461 0.2489 0.2105 0.165 Uiso 1 1 calc R U . . .
H45C H 0.1588 0.1846 0.1695 0.165 Uiso 1 1 calc R U . . .
C46 C 0.1756(6) 0.1231(7) 0.3602(5) 0.068(3) Uani 1 1 d D U . . .
H46A H 0.1511 0.1555 0.3767 0.102 Uiso 1 1 calc R U . . .
H46B H 0.2158 0.1024 0.3925 0.102 Uiso 1 1 calc R U . . .
H46C H 0.1476 0.0791 0.3378 0.102 Uiso 1 1 calc R U . . .
C47 C 0.3403(7) 0.1711(8) 0.3750(6) 0.095(4) Uani 1 1 d D U . . .
H47A H 0.3824 0.1477 0.4027 0.143 Uiso 1 1 calc R U . . .
H47B H 0.3174 0.1940 0.3971 0.143 Uiso 1 1 calc R U . . .
H47C H 0.3491 0.2125 0.3518 0.143 Uiso 1 1 calc R U . . .
C48 C 0.2254(8) 0.0291(9) 0.2132(7) 0.114(5) Uani 1 1 d D U . . .
H48A H 0.1964 -0.0133 0.1893 0.170 Uiso 1 1 calc R U . . .
H48B H 0.2680 0.0067 0.2406 0.170 Uiso 1 1 calc R U . . .
H48C H 0.2326 0.0675 0.1871 0.170 Uiso 1 1 calc R U . . .
N31A N 0.2198(5) 0.6347(6) 0.3839(4) 0.091(3) Uani 0.559(12) 1 d D U P B 1
C31A C 0.2846(9) 0.5961(12) 0.3905(15) 0.143(11) Uani 0.559(12) 1 d D U P B 1
H31A H 0.3042 0.5713 0.4302 0.171 Uiso 0.559(12) 1 calc R U P B 1
H31B H 0.2720 0.5524 0.3614 0.171 Uiso 0.559(12) 1 calc R U P B 1
C32A C 0.1898(12) 0.6705(12) 0.3213(6) 0.105(8) Uani 0.559(12) 1 d D U P B 1
H32A H 0.1459 0.6925 0.3141 0.126 Uiso 0.559(12) 1 calc R U P B 1
H32B H 0.2182 0.7155 0.3215 0.126 Uiso 0.559(12) 1 calc R U P B 1
C33A C 0.2283(11) 0.7061(10) 0.4233(9) 0.091(7) Uani 0.559(12) 1 d D U P B 1
H33A H 0.2627 0.6925 0.4632 0.109 Uiso 0.559(12) 1 calc R U P B 1
H33B H 0.2466 0.7492 0.4080 0.109 Uiso 0.559(12) 1 calc R U P B 1
C34A C 0.1706(9) 0.5726(11) 0.3844(9) 0.102(8) Uani 0.559(12) 1 d D U P B 1
H34A H 0.1263 0.5976 0.3690 0.122 Uiso 0.559(12) 1 calc R U P B 1
H34B H 0.1685 0.5305 0.3562 0.122 Uiso 0.559(12) 1 calc R U P B 1
C35A C 0.3399(12) 0.6402(17) 0.3842(14) 0.099(8) Uani 0.559(12) 1 d D U P B 1
H35A H 0.3762 0.6036 0.3901 0.149 Uiso 0.559(12) 1 calc R U P B 1
H35B H 0.3560 0.6823 0.4140 0.149 Uiso 0.559(12) 1 calc R U P B 1
H35C H 0.3234 0.6633 0.3445 0.149 Uiso 0.559(12) 1 calc R U P B 1
C36A C 0.1804(17) 0.6195(17) 0.2692(9) 0.088(9) Uani 0.559(12) 1 d D U P B 1
H36A H 0.1630 0.6515 0.2331 0.132 Uiso 0.559(12) 1 calc R U P B 1
H36B H 0.1491 0.5770 0.2656 0.132 Uiso 0.559(12) 1 calc R U P B 1
H36C H 0.2231 0.5966 0.2750 0.132 Uiso 0.559(12) 1 calc R U P B 1
C37A C 0.1703(11) 0.7394(13) 0.4313(10) 0.083(7) Uani 0.559(12) 1 d D U P B 1
H37A H 0.1851 0.7838 0.4592 0.125 Uiso 0.559(12) 1 calc R U P B 1
H37B H 0.1511 0.6984 0.4469 0.125 Uiso 0.559(12) 1 calc R U P B 1
H37C H 0.1367 0.7580 0.3930 0.125 Uiso 0.559(12) 1 calc R U P B 1
C38A C 0.1833(15) 0.5341(16) 0.4425(10) 0.117(9) Uani 0.559(12) 1 d D U P B 1
H38A H 0.1473 0.4970 0.4368 0.175 Uiso 0.559(12) 1 calc R U P B 1
H38B H 0.1853 0.5746 0.4713 0.175 Uiso 0.559(12) 1 calc R U P B 1
H38C H 0.2255 0.5054 0.4573 0.175 Uiso 0.559(12) 1 calc R U P B 1
N31B N 0.2198(5) 0.6347(6) 0.3839(4) 0.091(3) Uani 0.441(12) 1 d D U P B -2
C31B C 0.2846(10) 0.6641(15) 0.3846(16) 0.125(11) Uani 0.441(12) 1 d D U P B -2
H31C H 0.2735 0.7035 0.3524 0.150 Uiso 0.441(12) 1 calc R U P B -2
H31D H 0.3092 0.6922 0.4225 0.150 Uiso 0.441(12) 1 calc R U P B -2
C32B C 0.1821(19) 0.5853(15) 0.3286(8) 0.165(15) Uani 0.441(12) 1 d D U P B -2
H32C H 0.2100 0.5395 0.3291 0.198 Uiso 0.441(12) 1 calc R U P B -2
H32D H 0.1415 0.5645 0.3303 0.198 Uiso 0.441(12) 1 calc R U P B -2
C33B C 0.1695(18) 0.695(2) 0.3821(16) 0.168(16) Uani 0.441(12) 1 d D U P B -2
H33C H 0.1311 0.6899 0.3430 0.201 Uiso 0.441(12) 1 calc R U P B -2
H33D H 0.1893 0.7477 0.3825 0.201 Uiso 0.441(12) 1 calc R U P B -2
C34B C 0.2362(14) 0.5796(17) 0.4394(10) 0.124(11) Uani 0.441(12) 1 d D U P B -2
H34O H 0.2041 0.5924 0.4559 0.148 Uiso 0.441(12) 1 calc R U P B -2
H34Y H 0.2272 0.5245 0.4248 0.148 Uiso 0.441(12) 1 calc R U P B -2
C35B C 0.3308(17) 0.604(2) 0.378(2) 0.114(11) Uani 0.441(12) 1 d D U P B -2
H35D H 0.3676 0.6318 0.3740 0.171 Uiso 0.441(12) 1 calc R U P B -2
H35E H 0.3066 0.5728 0.3419 0.171 Uiso 0.441(12) 1 calc R U P B -2
H35F H 0.3482 0.5696 0.4123 0.171 Uiso 0.441(12) 1 calc R U P B -2
C36B C 0.162(2) 0.628(2) 0.2708(10) 0.099(11) Uani 0.441(12) 1 d D U P B -2
H36D H 0.1539 0.5897 0.2390 0.148 Uiso 0.441(12) 1 calc R U P B -2
H36E H 0.1984 0.6636 0.2735 0.148 Uiso 0.441(12) 1 calc R U P B -2
H36F H 0.1222 0.6591 0.2622 0.148 Uiso 0.441(12) 1 calc R U P B -2
C37B C 0.142(2) 0.698(3) 0.4277(17) 0.132(12) Uani 0.441(12) 1 d D U P B -2
H37D H 0.1097 0.7406 0.4181 0.199 Uiso 0.441(12) 1 calc R U P B -2
H37E H 0.1784 0.7070 0.4670 0.199 Uiso 0.441(12) 1 calc R U P B -2
H37F H 0.1206 0.6473 0.4278 0.199 Uiso 0.441(12) 1 calc R U P B -2
C38B C 0.3050(16) 0.581(2) 0.4903(13) 0.137(11) Uani 0.441(12) 1 d D U P B -2
H38D H 0.3072 0.5428 0.5205 0.205 Uiso 0.441(12) 1 calc R U P B -2
H38E H 0.3142 0.6342 0.5077 0.205 Uiso 0.441(12) 1 calc R U P B -2
H38F H 0.3379 0.5676 0.4756 0.205 Uiso 0.441(12) 1 calc R U P B -2
Cl1S Cl -0.3195(3) 0.5836(3) 0.3925(2) 0.149(2) Uani 1 1 d . U . . .
Cl2S Cl -0.3178(3) 0.4028(3) 0.3645(3) 0.155(2) Uani 1 1 d . U . . .
C1S C -0.2450(5) 0.5339(6) 0.4149(4) 0.101(4) Uani 1 1 d G U . . .
C2S C -0.2459(5) 0.4543(6) 0.4010(4) 0.095(4) Uani 1 1 d G U . . .
C3S C -0.1868(6) 0.4129(5) 0.4182(4) 0.107(4) Uani 1 1 d G U . . .
H3S H -0.1874 0.3585 0.4087 0.128 Uiso 1 1 calc R U . . .
C4S C -0.1267(5) 0.4511(8) 0.4495(5) 0.135(6) Uani 1 1 d G U . . .
H4S H -0.0862 0.4229 0.4613 0.162 Uiso 1 1 calc R U . . .
C5S C -0.1257(5) 0.5308(8) 0.4634(5) 0.188(10) Uani 1 1 d G U . . .
H5S H -0.0846 0.5569 0.4847 0.226 Uiso 1 1 calc R U . . .
C6S C -0.1849(7) 0.5721(5) 0.4461(5) 0.125(5) Uani 1 1 d G U . . .
H6S H -0.1842 0.6266 0.4556 0.150 Uiso 1 1 calc R U . . .
C801 C 0.4895(13) 0.7174(11) 0.4789(11) 0.133(3) Uani 0.628(11) 1 d D U P C -1
H80A H 0.4853 0.7726 0.4888 0.200 Uiso 0.628(11) 1 calc R U P C -1
H80B H 0.4576 0.7068 0.4380 0.200 Uiso 0.628(11) 1 calc R U P C -1
H80C H 0.5345 0.7079 0.4830 0.200 Uiso 0.628(11) 1 calc R U P C -1
C802 C 0.4752(14) 0.6625(10) 0.5211(11) 0.134(3) Uani 0.628(11) 1 d D U P C -1
H80D H 0.4300 0.6720 0.5180 0.160 Uiso 0.628(11) 1 calc R U P C -1
H80E H 0.5076 0.6718 0.5626 0.160 Uiso 0.628(11) 1 calc R U P C -1
C803 C 0.4817(14) 0.5743(9) 0.5012(10) 0.136(3) Uani 0.628(11) 1 d D U P C -1
H80F H 0.4489 0.5635 0.4601 0.163 Uiso 0.628(11) 1 calc R U P C -1
H80G H 0.5269 0.5632 0.5050 0.163 Uiso 0.628(11) 1 calc R U P C -1
C804 C 0.4661(15) 0.5267(10) 0.5472(12) 0.135(3) Uani 0.628(11) 1 d D U P C -1
H80H H 0.4872 0.5518 0.5868 0.162 Uiso 0.628(11) 1 calc R U P C -1
H80I H 0.4177 0.5237 0.5348 0.162 Uiso 0.628(11) 1 calc R U P C -1
C805 C 0.4936(14) 0.4486(11) 0.5483(11) 0.135(3) Uani 0.628(11) 1 d D U P C -1
H80J H 0.4772 0.4319 0.5064 0.162 Uiso 0.628(11) 1 calc R U P C -1
H80K H 0.5421 0.4561 0.5630 0.162 Uiso 0.628(11) 1 calc R U P C -1
C806 C 0.4854(15) 0.3825(11) 0.5793(12) 0.135(3) Uani 0.628(11) 1 d D U P C -1
H80W H 0.5065 0.3361 0.5712 0.203 Uiso 0.628(11) 1 calc R U P C -1
H80Y H 0.4380 0.3721 0.5663 0.203 Uiso 0.628(11) 1 calc R U P C -1
H80Z H 0.5059 0.3935 0.6220 0.203 Uiso 0.628(11) 1 calc R U P C -1
C701 C 0.497(2) 0.3371(16) 0.5845(17) 0.135(3) Uani 0.372(11) 1 d D U P C -2
H70A H 0.5078 0.2867 0.5715 0.203 Uiso 0.372(11) 1 calc R U P C -2
H70B H 0.4567 0.3312 0.5906 0.203 Uiso 0.372(11) 1 calc R U P C -2
H70C H 0.5338 0.3533 0.6218 0.203 Uiso 0.372(11) 1 calc R U P C -2
C702 C 0.4857(19) 0.4003(11) 0.5370(15) 0.135(3) Uani 0.372(11) 1 d D U P C -2
H70D H 0.4640 0.3769 0.4968 0.162 Uiso 0.372(11) 1 calc R U P C -2
H70E H 0.5285 0.4239 0.5420 0.162 Uiso 0.372(11) 1 calc R U P C -2
C703 C 0.4391(13) 0.4660(10) 0.5458(18) 0.135(3) Uani 0.372(11) 1 d D U P C -2
H70F H 0.3951 0.4683 0.5115 0.162 Uiso 0.372(11) 1 calc R U P C -2
H70G H 0.4333 0.4570 0.5825 0.162 Uiso 0.372(11) 1 calc R U P C -2
C704 C 0.4808(16) 0.5415(10) 0.550(2) 0.135(3) Uani 0.372(11) 1 d D U P C -2
H70H H 0.5257 0.5368 0.5832 0.162 Uiso 0.372(11) 1 calc R U P C -2
H70I H 0.4852 0.5503 0.5129 0.162 Uiso 0.372(11) 1 calc R U P C -2
C705 C 0.4442(19) 0.6057(11) 0.5612(18) 0.134(3) Uani 0.372(11) 1 d D U P C -2
H70J H 0.3967 0.5924 0.5388 0.160 Uiso 0.372(11) 1 calc R U P C -2
H70K H 0.4538 0.6022 0.6037 0.160 Uiso 0.372(11) 1 calc R U P C -2
C706 C 0.450(2) 0.6866(11) 0.550(2) 0.134(3) Uani 0.372(11) 1 d D U P C -2
H70L H 0.4442 0.7189 0.5798 0.200 Uiso 0.372(11) 1 calc R U P C -2
H70M H 0.4162 0.7004 0.5105 0.200 Uiso 0.372(11) 1 calc R U P C -2
H70N H 0.4942 0.6964 0.5515 0.200 Uiso 0.372(11) 1 calc R U P C -2
In2B In -0.00402(6) 0.40657(5) 0.32295(4) 0.0532(6) Uani 0.4535(16) 1 d G U P D
-1
N1P N -0.0055(2) 0.41369(7) 0.23816(8) 0.062(3) Uani 0.4535(16) 1 d G U P D -1
N2P N -0.10223(5) 0.36234(14) 0.27022(16) 0.051(2) Uani 0.5465(16) 1 d G U P D
-1
N3P N -0.0075(2) 0.31692(7) 0.38389(11) 0.061(3) Uani 0.5465(16) 1 d G U P D -1
N4P N 0.10120(5) 0.36292(13) 0.34428(16) 0.055(2) Uani 0.5465(16) 1 d G U P D
-1
Br2B Br -0.01024(11) 0.53435(7) 0.37136(8) 0.0859(10) Uani 0.4535(16) 1 d G U P
D -1
In1A In 0.00744(4) 0.29735(5) 0.29190(3) 0.0325(4) Uani 0.5465(16) 1 d G U P D
-2
N1O N 0.0094(2) 0.28947(7) 0.37659(8) 0.060(3) Uani 0.4535(16) 1 d G U P D -2
N2O N -0.08956(4) 0.33524(12) 0.26480(14) 0.050(2) Uani 0.4535(16) 1 d G U P D
-2
N3O N 0.0051(2) 0.39059(7) 0.23330(10) 0.062(3) Uani 0.5465(16) 1 d G U P D -2
N4O N 0.10734(4) 0.33425(14) 0.34287(17) 0.055(3) Uani 0.4535(16) 1 d G U P D
-2
Br1A Br 0.00419(8) 0.16343(6) 0.24822(6) 0.0627(7) Uani 0.5465(16) 1 d G U P D
-2
N15 N -0.1158(4) 0.4137(5) 0.1753(3) 0.056(2) Uani 1 1 d . U . . .
N16 N -0.1142(5) 0.2850(6) 0.3486(4) 0.065(2) Uani 1 1 d . U . . .
N17 N 0.1230(5) 0.2916(6) 0.4392(3) 0.067(3) Uani 1 1 d . U . . .
N18 N 0.1212(4) 0.4164(6) 0.2647(3) 0.071(3) Uani 1 1 d . U . . .
C101 C -0.1341(5) 0.3791(6) 0.2143(4) 0.055(3) Uani 1 1 d . U . . .
C102 C -0.2043(5) 0.3667(5) 0.2033(4) 0.046(2) Uani 1 1 d . U . . .
C103 C -0.2058(5) 0.3303(6) 0.2532(4) 0.051(2) Uani 1 1 d . U . . .
C104 C -0.1337(5) 0.3160(7) 0.2955(4) 0.064(3) Uani 1 1 d . U . . .
C105 C -0.0532(6) 0.2749(8) 0.3856(5) 0.073(3) Uani 1 1 d . U . . .
C106 C -0.0302(7) 0.2411(7) 0.4458(5) 0.075(3) Uani 1 1 d . U . . .
C107 C 0.0389(6) 0.2407(7) 0.4726(4) 0.071(3) Uani 1 1 d . U . . .
C108 C 0.0606(7) 0.2783(8) 0.4283(4) 0.076(3) Uani 1 1 d . U . . .
C109 C 0.1420(6) 0.3234(8) 0.4017(4) 0.072(3) Uani 1 1 d . U . . .
C110 C 0.2102(5) 0.3376(6) 0.4124(4) 0.052(2) Uani 1 1 d . U . . .
C111 C 0.2089(5) 0.3735(6) 0.3607(4) 0.056(3) Uani 1 1 d . U . . .
C112 C 0.1423(5) 0.3802(7) 0.3192(4) 0.060(3) Uani 1 1 d . U . . .
C113 C 0.0597(6) 0.4252(8) 0.2283(4) 0.071(3) Uani 1 1 d . U . . .
C114 C 0.0358(4) 0.4654(6) 0.1704(4) 0.051(2) Uani 1 1 d D U . . .
C115 C -0.0325(4) 0.4641(6) 0.1440(3) 0.046(2) Uani 1 1 d D U . . .
C116 C -0.0531(5) 0.4267(7) 0.1846(4) 0.067(3) Uani 1 1 d . U . . .
C117 C -0.2622(5) 0.3830(5) 0.1533(4) 0.050(2) Uani 1 1 d . U . . .
H117 H -0.2617 0.4076 0.1193 0.060 Uiso 1 1 calc R U . . .
C118 C -0.3217(6) 0.3610(7) 0.1559(5) 0.068(3) Uani 1 1 d . U . . .
H118 H -0.3627 0.3708 0.1227 0.082 Uiso 1 1 calc R U . . .
C119 C -0.3217(6) 0.3251(7) 0.2061(6) 0.078(4) Uani 1 1 d . U . . .
H119 H -0.3628 0.3123 0.2068 0.094 Uiso 1 1 calc R U . . .
C120 C -0.2641(6) 0.3079(6) 0.2543(5) 0.066(3) Uani 1 1 d . U . . .
H120 H -0.2645 0.2813 0.2876 0.079 Uiso 1 1 calc R U . . .
C121 C -0.0694(8) 0.2095(8) 0.4719(5) 0.090(4) Uani 1 1 d . U . . .
H121 H -0.1165 0.2092 0.4543 0.108 Uiso 1 1 calc R U . . .
C122 C -0.0250(10) 0.1755(9) 0.5334(7) 0.109(5) Uani 1 1 d . U . . .
H122 H -0.0455 0.1478 0.5542 0.131 Uiso 1 1 calc R U . . .
C123 C 0.0412(9) 0.1829(9) 0.5589(6) 0.098(5) Uani 1 1 d . U . . .
H123 H 0.0648 0.1662 0.5989 0.118 Uiso 1 1 calc R U . . .
C124 C 0.0780(8) 0.2150(8) 0.5287(5) 0.092(4) Uani 1 1 d . U . . .
H124 H 0.1250 0.2180 0.5460 0.111 Uiso 1 1 calc R U . . .
C125 C 0.2699(6) 0.3220(6) 0.4618(4) 0.061(3) Uani 1 1 d . U . . .
H125 H 0.2709 0.2978 0.4965 0.073 Uiso 1 1 calc R U . . .
C126 C 0.3263(6) 0.3434(7) 0.4573(5) 0.077(3) Uani 1 1 d . U . . .
H126 H 0.3676 0.3341 0.4903 0.092 Uiso 1 1 calc R U . . .
C127 C 0.3267(6) 0.3790(7) 0.4058(5) 0.067(3) Uani 1 1 d . U . . .
H127 H 0.3681 0.3919 0.4057 0.080 Uiso 1 1 calc R U . . .
C128 C 0.2711(5) 0.3951(6) 0.3574(4) 0.056(3) Uani 1 1 d . U . . .
H128 H 0.2717 0.4190 0.3232 0.067 Uiso 1 1 calc R U . . .
C129 C 0.0717(5) 0.5019(6) 0.1424(4) 0.054(3) Uani 1 1 d D U . . .
H129 H 0.1187 0.5054 0.1615 0.064 Uiso 1 1 calc R U . . .
C130 C 0.0361(5) 0.5322(7) 0.0863(4) 0.067(3) Uani 1 1 d D U . . .
H130 H 0.0588 0.5524 0.0645 0.080 Uiso 1 1 calc R U . . .
C131 C -0.0327(5) 0.5334(7) 0.0614(4) 0.069(3) Uani 1 1 d D U . . .
H131 H -0.0557 0.5583 0.0240 0.083 Uiso 1 1 calc R U . . .
C132 C -0.0698(5) 0.5000(5) 0.0886(4) 0.049(2) Uani 1 1 d D U . . .
H132 H -0.1168 0.5013 0.0711 0.059 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
C201 C206 1.360(14) . ?
C201 C205 1.469(15) . ?
C201 C202 1.475(15) . ?
C202 C211 1.361(14) . ?
C202 C203 1.471(15) . ?
C203 C216 1.366(15) . ?
C203 C204 1.452(15) . ?
C204 C221 1.374(15) . ?
C204 C205 1.457(15) . ?
C205 C226 1.384(14) . ?
C206 C210 1.454(15) . ?
C206 C207 1.455(15) . ?
C207 C230 1.374(14) . ?
C207 C208 1.464(15) . ?
C208 C249 1.389(14) . ?
C208 C209 1.451(15) . ?
C209 C253 1.374(14) . ?
C209 C210 1.451(15) . ?
C210 C212 1.371(15) . ?
C211 C215 1.446(15) . ?
C211 C212 1.461(15) . ?
C212 C213 1.449(15) . ?
C213 C254 1.366(14) . ?
C213 C214 1.460(15) . ?
C214 C258 1.380(14) . ?
C214 C215 1.449(15) . ?
C215 C217 1.390(15) . ?
C216 C217 1.440(15) . ?
C216 C220 1.460(15) . ?
C217 C218 1.434(15) . ?
C218 C259 1.372(14) . ?
C218 C219 1.439(15) . ?
C219 C238 1.378(14) . ?
C219 C220 1.466(15) . ?
C220 C222 1.372(15) . ?
C221 C222 1.454(15) . ?
C221 C225 1.461(15) . ?
C222 C223 1.467(15) . ?
C223 C239 1.378(14) . ?
C223 C224 1.467(15) . ?
C224 C243 1.364(15) . ?
C224 C225 1.463(15) . ?
C225 C227 1.389(15) . ?
C226 C227 1.449(15) . ?
C226 C230 1.452(15) . ?
C227 C228 1.459(15) . ?
C228 C244 1.375(15) . ?
C228 C229 1.456(15) . ?
C229 C248 1.377(14) . ?
C229 C230 1.469(15) . ?
C231 C236 1.381(14) . ?
C231 C232 1.447(15) . ?
C231 C235 1.457(16) . ?
C232 C241 1.385(14) . ?
C232 C233 1.465(15) . ?
C233 C246 1.383(14) . ?
C233 C234 1.463(15) . ?
C234 C251 1.378(14) . ?
C234 C235 1.436(14) . ?
C235 C256 1.398(15) . ?
C236 C237 1.441(16) . ?
C236 C240 1.444(15) . ?
C237 C260 1.366(15) . ?
C237 C238 1.444(15) . ?
C238 C239 1.440(15) . ?
C239 C240 1.451(15) . ?
C240 C242 1.380(15) . ?
C241 C242 1.465(15) . ?
C241 C245 1.473(15) . ?
C242 C243 1.460(15) . ?
C243 C244 1.486(15) . ?
C244 C245 1.445(15) . ?
C245 C247 1.376(14) . ?
C246 C250 1.461(15) . ?
C246 C247 1.471(15) . ?
C247 C248 1.449(15) . ?
C248 C249 1.462(15) . ?
C249 C250 1.450(15) . ?
C250 C252 1.380(14) . ?
C251 C255 1.450(15) . ?
C251 C252 1.460(15) . ?
C252 C253 1.449(15) . ?
C253 C254 1.458(15) . ?
C254 C255 1.464(15) . ?
C255 C257 1.384(14) . ?
C256 C260 1.432(15) . ?
C256 C257 1.443(15) . ?
C257 C258 1.447(15) . ?
C258 C259 1.443(15) . ?
C259 C260 1.464(15) . ?
C401 C406 1.341(17) . ?
C401 C405 1.477(17) . ?
C401 C402 1.480(18) . ?
C402 C411 1.360(17) . ?
C402 C403 1.483(19) . ?
C403 C416 1.366(18) . ?
C403 C404 1.451(18) . ?
C404 C421 1.372(18) . ?
C404 C405 1.447(17) . ?
C405 C426 1.383(17) . ?
C406 C407 1.457(17) . ?
C406 C410 1.463(17) . ?
C407 C430 1.363(17) . ?
C407 C408 1.483(18) . ?
C408 C449 1.418(17) . ?
C408 C409 1.445(17) . ?
C409 C453 1.371(16) . ?
C409 C410 1.444(17) . ?
C410 C412 1.362(17) . ?
C411 C415 1.427(17) . ?
C411 C412 1.475(17) . ?
C412 C413 1.442(17) . ?
C413 C454 1.355(17) . ?
C413 C414 1.462(17) . ?
C414 C458 1.384(16) . ?
C414 C415 1.450(17) . ?
C415 C417 1.403(18) . ?
C416 C417 1.432(17) . ?
C416 C420 1.465(18) . ?
C417 C418 1.416(17) . ?
C418 C459 1.355(16) . ?
C418 C419 1.441(17) . ?
C419 C438 1.372(17) . ?
C419 C420 1.477(17) . ?
C420 C422 1.383(17) . ?
C421 C422 1.454(18) . ?
C421 C425 1.469(18) . ?
C422 C423 1.476(18) . ?
C423 C439 1.370(18) . ?
C423 C424 1.475(18) . ?
C424 C443 1.331(18) . ?
C424 C425 1.465(19) . ?
C425 C427 1.404(17) . ?
C426 C427 1.444(17) . ?
C426 C430 1.452(17) . ?
C427 C428 1.457(17) . ?
C428 C444 1.378(18) . ?
C428 C429 1.459(18) . ?
C429 C448 1.371(16) . ?
C429 C430 1.475(17) . ?
C431 C436 1.391(17) . ?
C431 C432 1.431(18) . ?
C431 C435 1.480(17) . ?
C432 C441 1.397(17) . ?
C432 C433 1.469(17) . ?
C433 C446 1.386(16) . ?
C433 C434 1.472(17) . ?
C434 C451 1.376(16) . ?
C434 C435 1.422(16) . ?
C435 C456 1.428(16) . ?
C436 C440 1.429(18) . ?
C436 C437 1.448(17) . ?
C437 C460 1.364(17) . ?
C437 C438 1.428(17) . ?
C438 C439 1.413(17) . ?
C439 C440 1.448(18) . ?
C440 C442 1.380(18) . ?
C441 C442 1.476(17) . ?
C441 C445 1.477(18) . ?
C442 C443 1.466(18) . ?
C443 C444 1.513(18) . ?
C444 C445 1.426(17) . ?
C445 C447 1.370(17) . ?
C446 C450 1.468(17) . ?
C446 C447 1.482(17) . ?
C447 C448 1.439(17) . ?
C448 C449 1.464(17) . ?
C449 C450 1.453(16) . ?
C450 C452 1.393(16) . ?
C451 C455 1.444(16) . ?
C451 C452 1.457(16) . ?
C452 C453 1.448(16) . ?
C453 C454 1.475(17) . ?
C454 C455 1.475(17) . ?
C455 C457 1.389(15) . ?
C456 C460 1.409(16) . ?
C456 C457 1.441(16) . ?
C457 C458 1.438(16) . ?
C458 C459 1.422(16) . ?
C459 C460 1.485(16) . ?
N2 C42 1.490(11) . ?
N2 C43 1.516(12) . ?
N2 C41 1.533(11) . ?
N2 C44 1.536(12) . ?
C41 C45 1.522(14) . ?
C42 C46 1.472(12) . ?
C43 C47 1.540(14) . ?
C44 C48 1.513(14) . ?
N31A C33A 1.519(9) . ?
N31A C34A 1.523(9) . ?
N31A C31A 1.530(9) . ?
N31A C32A 1.537(9) . ?
C31A C35A 1.505(11) . ?
C32A C36A 1.498(11) . ?
C33A C37A 1.501(11) . ?
C34A C38A 1.503(11) . ?
C31B C35B 1.506(11) . ?
C32B C36B 1.502(11) . ?
C33B C37B 1.506(19) . ?
C34B C38B 1.518(19) . ?
Cl1S C1S 1.729(10) . ?
Cl2S C2S 1.705(10) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C801 C802 1.54(2) . ?
C802 C803 1.60(2) . ?
C803 C804 1.56(2) . ?
C804 C805 1.45(2) . ?
C805 C806 1.416(19) . ?
C701 C702 1.54(2) . ?
C702 C703 1.60(2) . ?
C703 C704 1.56(2) . ?
C704 C705 1.45(2) . ?
C705 C706 1.416(19) . ?
In2B N1P 2.1052 . ?
In2B N2P 2.1516 . ?
In2B N3P 2.1736 . ?
In2B N4P 2.2961 . ?
In2B Br2B 2.5101 . ?
N1P C116 1.324(10) . ?
N1P C113 1.588(12) . ?
N2P C101 1.299(10) . ?
N2P C104 1.372(10) . ?
N3P C105 1.259(12) . ?
N3P C108 1.589(13) . ?
N4P C112 1.344(10) . ?
N4P C109 1.489(10) . ?
In1A N2O 2.0739 . ?
In1A N1O 2.0990 . ?
In1A N4O 2.1339 . ?
In1A N3O 2.1373 . ?
In1A Br1A 2.5029 . ?
N1O C108 1.320(12) . ?
N1O C105 1.528(12) . ?
N2O C101 1.435(10) . ?
N2O C104 1.519(10) . ?
N3O C113 1.403(11) . ?
N3O C116 1.480(11) . ?
N4O C109 1.349(10) . ?
N4O C112 1.398(10) . ?
N15 C116 1.335(13) . ?
N15 C101 1.340(11) . ?
N16 C105 1.289(14) . ?
N16 C104 1.315(12) . ?
N17 C109 1.296(13) . ?
N17 C108 1.320(14) . ?
N18 C113 1.291(13) . ?
N18 C112 1.379(12) . ?
C101 C102 1.485(13) . ?
C102 C117 1.386(13) . ?
C102 C103 1.403(12) . ?
C103 C120 1.367(14) . ?
C103 C104 1.518(14) . ?
C105 C106 1.479(14) . ?
C106 C107 1.394(17) . ?
C106 C121 1.401(16) . ?
C107 C124 1.366(15) . ?
C107 C108 1.523(15) . ?
C109 C110 1.447(15) . ?
C110 C125 1.400(14) . ?
C110 C111 1.416(13) . ?
C111 C112 1.405(14) . ?
C111 C128 1.471(14) . ?
C113 C114 1.475(13) . ?
C114 C115 1.378(10) . ?
C114 C129 1.412(10) . ?
C115 C132 1.410(10) . ?
C115 C116 1.426(12) . ?
C117 C118 1.406(13) . ?
C118 C119 1.393(15) . ?
C119 C120 1.364(16) . ?
C121 C122 1.54(2) . ?
C122 C123 1.34(2) . ?
C123 C124 1.439(18) . ?
C125 C126 1.360(16) . ?
C126 C127 1.425(16) . ?
C127 C128 1.338(14) . ?
C129 C130 1.381(10) . ?
C130 C131 1.388(11) . ?
C131 C132 1.394(10) . ?

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
C206 C201 C205 120.2(11) . . ?
C206 C201 C202 119.7(11) . . ?
C205 C201 C202 104.8(17) . . ?
C211 C202 C203 119.8(10) . . ?
C211 C202 C201 119.4(10) . . ?
C203 C202 C201 110.1(18) . . ?
C216 C203 C204 120.2(11) . . ?
C216 C203 C202 119.1(10) . . ?
C204 C203 C202 106.7(19) . . ?
C221 C204 C203 119.6(10) . . ?
C221 C204 C205 121.0(10) . . ?
C203 C204 C205 108.3(18) . . ?
C226 C205 C204 118.8(10) . . ?
C226 C205 C201 118.9(10) . . ?
C204 C205 C201 110.0(17) . . ?
C201 C206 C210 120.6(10) . . ?
C201 C206 C207 120.7(10) . . ?
C210 C206 C207 108.8(19) . . ?
C230 C207 C206 119.6(11) . . ?
C230 C207 C208 120.7(11) . . ?
C206 C207 C208 107.2(18) . . ?
C249 C208 C209 119.6(10) . . ?
C249 C208 C207 119.4(10) . . ?
C209 C208 C207 108.0(18) . . ?
C253 C209 C210 119.3(10) . . ?
C253 C209 C208 120.5(10) . . ?
C210 C209 C208 108.6(18) . . ?
C212 C210 C209 120.3(10) . . ?
C212 C210 C206 119.5(11) . . ?
C209 C210 C206 107.5(19) . . ?
C202 C211 C215 120.7(10) . . ?
C202 C211 C212 120.3(10) . . ?
C215 C211 C212 110.6(18) . . ?
C210 C212 C213 120.2(11) . . ?
C210 C212 C211 120.0(11) . . ?
C213 C212 C211 105.6(19) . . ?
C254 C213 C212 120.0(10) . . ?
C254 C213 C214 120.1(11) . . ?
C212 C213 C214 108.9(19) . . ?
C258 C214 C215 120.2(11) . . ?
C258 C214 C213 119.5(11) . . ?
C215 C214 C213 108.5(19) . . ?
C217 C215 C211 119.5(11) . . ?
C217 C215 C214 119.4(11) . . ?
C211 C215 C214 106.3(19) . . ?
C203 C216 C217 121.3(11) . . ?
C203 C216 C220 120.3(10) . . ?
C217 C216 C220 106.3(18) . . ?
C215 C217 C218 120.0(10) . . ?
C215 C217 C216 119.3(10) . . ?
C218 C217 C216 111.5(18) . . ?
C259 C218 C217 120.4(11) . . ?
C259 C218 C219 120.4(11) . . ?
C217 C218 C219 105.6(19) . . ?
C238 C219 C218 120.2(10) . . ?
C238 C219 C220 119.5(10) . . ?
C218 C219 C220 109.7(18) . . ?
C222 C220 C216 119.5(11) . . ?
C222 C220 C219 119.7(11) . . ?
C216 C220 C219 106.9(18) . . ?
C204 C221 C222 120.3(11) . . ?
C204 C221 C225 120.2(11) . . ?
C222 C221 C225 105(2) . . ?
C220 C222 C221 119.9(10) . . ?
C220 C222 C223 120.0(10) . . ?
C221 C222 C223 112.6(19) . . ?
C239 C223 C224 120.1(11) . . ?
C239 C223 C222 119.4(10) . . ?
C224 C223 C222 103.5(19) . . ?
C243 C224 C225 120.7(10) . . ?
C243 C224 C223 119.8(10) . . ?
C225 C224 C223 110.1(18) . . ?
C227 C225 C221 118.8(10) . . ?
C227 C225 C224 119.8(11) . . ?
C221 C225 C224 108.4(19) . . ?
C205 C226 C227 120.4(11) . . ?
C205 C226 C230 120.3(11) . . ?
C227 C226 C230 103(2) . . ?
C225 C227 C226 120.6(10) . . ?
C225 C227 C228 119.7(10) . . ?
C226 C227 C228 111(2) . . ?
C244 C228 C229 119.8(10) . . ?
C244 C228 C227 120.6(11) . . ?
C229 C228 C227 108(2) . . ?
C248 C229 C228 119.7(11) . . ?
C248 C229 C230 120.0(11) . . ?
C228 C229 C230 104(2) . . ?
C207 C230 C226 120.0(10) . . ?
C207 C230 C229 119.5(10) . . ?
C226 C230 C229 112.6(19) . . ?
C236 C231 C232 120.1(11) . . ?
C236 C231 C235 118.1(13) . . ?
C232 C231 C235 106.9(18) . . ?
C241 C232 C231 120.1(10) . . ?
C241 C232 C233 119.9(10) . . ?
C231 C232 C233 106.7(18) . . ?
C246 C233 C234 119.4(10) . . ?
C246 C233 C232 120.2(10) . . ?
C234 C233 C232 110.3(18) . . ?
C251 C234 C235 120.1(11) . . ?
C251 C234 C233 120.7(11) . . ?
C235 C234 C233 104.5(18) . . ?
C256 C235 C234 120.0(10) . . ?
C256 C235 C231 121.3(12) . . ?
C234 C235 C231 111.4(17) . . ?
C231 C236 C237 120.4(10) . . ?
C231 C236 C240 120.2(10) . . ?
C237 C236 C240 108.5(18) . . ?
C260 C237 C236 120.7(12) . . ?
C260 C237 C238 120.4(11) . . ?
C236 C237 C238 106.0(19) . . ?
C219 C238 C239 120.6(10) . . ?
C219 C238 C237 119.7(10) . . ?
C239 C238 C237 111.0(19) . . ?
C223 C239 C238 120.3(10) . . ?
C223 C239 C240 119.7(10) . . ?
C238 C239 C240 105.2(19) . . ?
C242 C240 C236 120.3(10) . . ?
C242 C240 C239 120.0(10) . . ?
C236 C240 C239 109.1(18) . . ?
C232 C241 C242 119.5(10) . . ?
C232 C241 C245 120.0(10) . . ?
C242 C241 C245 108.4(19) . . ?
C240 C242 C243 120.1(11) . . ?
C240 C242 C241 119.8(11) . . ?
C243 C242 C241 108(2) . . ?
C224 C243 C242 120.1(11) . . ?
C224 C243 C244 119.7(11) . . ?
C242 C243 C244 107(2) . . ?
C228 C244 C245 120.4(11) . . ?
C228 C244 C243 119.5(10) . . ?
C245 C244 C243 109(2) . . ?
C247 C245 C244 119.8(11) . . ?
C247 C245 C241 119.9(10) . . ?
C244 C245 C241 108(2) . . ?
C233 C246 C250 119.8(10) . . ?
C233 C246 C247 119.8(10) . . ?
C250 C246 C247 109.1(17) . . ?
C245 C247 C248 120.2(10) . . ?
C245 C247 C246 120.2(10) . . ?
C248 C247 C246 106.9(17) . . ?
C229 C248 C247 120.0(10) . . ?
C229 C248 C249 120.2(10) . . ?
C247 C248 C249 108.4(18) . . ?
C208 C249 C250 119.5(10) . . ?
C208 C249 C248 120.0(10) . . ?
C250 C249 C248 108.9(18) . . ?
C252 C250 C249 120.7(10) . . ?
C252 C250 C246 120.6(10) . . ?
C249 C250 C246 106.8(18) . . ?
C234 C251 C255 120.2(10) . . ?
C234 C251 C252 119.9(10) . . ?
C255 C251 C252 108.3(18) . . ?
C250 C252 C253 119.5(10) . . ?
C250 C252 C251 119.6(10) . . ?
C253 C252 C251 107.8(18) . . ?
C209 C253 C252 120.1(10) . . ?
C209 C253 C254 120.3(10) . . ?
C252 C253 C254 108.4(18) . . ?
C213 C254 C253 119.9(11) . . ?
C213 C254 C255 120.7(11) . . ?
C253 C254 C255 107.6(18) . . ?
C257 C255 C251 119.7(10) . . ?
C257 C255 C254 119.0(10) . . ?
C251 C255 C254 107.8(19) . . ?
C235 C256 C260 118.3(13) . . ?
C235 C256 C257 119.4(10) . . ?
C260 C256 C257 109.0(19) . . ?
C255 C257 C256 120.3(10) . . ?
C255 C257 C258 120.3(10) . . ?
C256 C257 C258 107.6(19) . . ?
C214 C258 C259 119.8(10) . . ?
C214 C258 C257 120.5(11) . . ?
C259 C258 C257 108.2(19) . . ?
C218 C259 C258 120.2(11) . . ?
C218 C259 C260 119.3(10) . . ?
C258 C259 C260 107.7(19) . . ?
C237 C260 C256 121.0(11) . . ?
C237 C260 C259 119.9(10) . . ?
C256 C260 C259 107.4(19) . . ?
C406 C401 C405 121.4(13) . . ?
C406 C401 C402 122.2(14) . . ?
C405 C401 C402 105.2(13) . . ?
C411 C402 C401 118.8(14) . . ?
C411 C402 C403 122.0(14) . . ?
C401 C402 C403 109.4(13) . . ?
C416 C403 C404 122.9(15) . . ?
C416 C403 C402 117.4(14) . . ?
C404 C403 C402 106.7(14) . . ?
C421 C404 C405 122.3(14) . . ?
C421 C404 C403 118.4(15) . . ?
C405 C404 C403 109.0(14) . . ?
C426 C405 C404 118.3(14) . . ?
C426 C405 C401 117.3(13) . . ?
C404 C405 C401 109.7(13) . . ?
C401 C406 C407 120.1(14) . . ?
C401 C406 C410 119.4(14) . . ?
C407 C406 C410 107.6(13) . . ?
C430 C407 C406 120.2(14) . . ?
C430 C407 C408 120.9(14) . . ?
C406 C407 C408 108.2(13) . . ?
C449 C408 C409 118.1(13) . . ?
C449 C408 C407 117.7(13) . . ?
C409 C408 C407 106.4(13) . . ?
C453 C409 C410 118.0(13) . . ?
C453 C409 C408 121.3(14) . . ?
C410 C409 C408 109.8(13) . . ?
C412 C410 C409 121.2(13) . . ?
C412 C410 C406 119.0(14) . . ?
C409 C410 C406 107.7(13) . . ?
C402 C411 C415 118.6(14) . . ?
C402 C411 C412 118.7(13) . . ?
C415 C411 C412 110.5(13) . . ?
C410 C412 C413 120.8(14) . . ?
C410 C412 C411 121.9(13) . . ?
C413 C412 C411 105.0(13) . . ?
C454 C413 C412 119.3(13) . . ?
C454 C413 C414 118.0(13) . . ?
C412 C413 C414 109.8(13) . . ?
C458 C414 C415 120.7(13) . . ?
C458 C414 C413 120.5(13) . . ?
C415 C414 C413 107.4(13) . . ?
C417 C415 C411 121.2(14) . . ?
C417 C415 C414 117.9(13) . . ?
C411 C415 C414 107.4(14) . . ?
C403 C416 C417 121.9(16) . . ?
C403 C416 C420 118.4(14) . . ?
C417 C416 C420 106.5(13) . . ?
C415 C417 C418 120.7(14) . . ?
C415 C417 C416 118.6(15) . . ?
C418 C417 C416 111.9(14) . . ?
C459 C418 C417 120.0(13) . . ?
C459 C418 C419 121.7(13) . . ?
C417 C418 C419 106.2(13) . . ?
C438 C419 C418 118.7(13) . . ?
C438 C419 C420 119.9(13) . . ?
C418 C419 C420 109.2(14) . . ?
C422 C420 C416 119.3(15) . . ?
C422 C420 C419 119.3(14) . . ?
C416 C420 C419 106.2(13) . . ?
C404 C421 C422 120.2(14) . . ?
C404 C421 C425 119.4(14) . . ?
C422 C421 C425 107.4(15) . . ?
C420 C422 C421 120.8(15) . . ?
C420 C422 C423 119.6(15) . . ?
C421 C422 C423 110.3(15) . . ?
C439 C423 C424 123.5(15) . . ?
C439 C423 C422 118.3(14) . . ?
C424 C423 C422 105.1(14) . . ?
C443 C424 C425 118.8(15) . . ?
C443 C424 C423 117.7(15) . . ?
C425 C424 C423 109.7(15) . . ?
C427 C425 C424 122.7(14) . . ?
C427 C425 C421 118.4(14) . . ?
C424 C425 C421 107.4(15) . . ?
C405 C426 C427 121.0(14) . . ?
C405 C426 C430 121.3(13) . . ?
C427 C426 C430 105.3(13) . . ?
C425 C427 C426 120.5(13) . . ?
C425 C427 C428 118.3(13) . . ?
C426 C427 C428 109.8(14) . . ?
C444 C428 C427 119.2(14) . . ?
C444 C428 C429 119.7(13) . . ?
C427 C428 C429 108.9(14) . . ?
C448 C429 C428 118.7(14) . . ?
C448 C429 C430 120.9(13) . . ?
C428 C429 C430 104.5(13) . . ?
C407 C430 C426 119.6(13) . . ?
C407 C430 C429 119.8(13) . . ?
C426 C430 C429 111.4(14) . . ?
C436 C431 C432 119.3(14) . . ?
C436 C431 C435 116.4(13) . . ?
C432 C431 C435 106.7(13) . . ?
C441 C432 C431 120.2(13) . . ?
C441 C432 C433 120.4(13) . . ?
C431 C432 C433 107.9(13) . . ?
C446 C433 C432 120.1(13) . . ?
C446 C433 C434 118.3(13) . . ?
C432 C433 C434 108.9(13) . . ?
C451 C434 C435 119.2(12) . . ?
C451 C434 C433 122.6(12) . . ?
C435 C434 C433 105.8(12) . . ?
C434 C435 C456 121.2(12) . . ?
C434 C435 C431 110.6(13) . . ?
C456 C435 C431 119.0(12) . . ?
C431 C436 C440 121.3(14) . . ?
C431 C436 C437 123.3(13) . . ?
C440 C436 C437 107.3(13) . . ?
C460 C437 C438 120.8(14) . . ?
C460 C437 C436 118.7(13) . . ?
C438 C437 C436 107.2(14) . . ?
C419 C438 C439 119.7(14) . . ?
C419 C438 C437 120.9(14) . . ?
C439 C438 C437 109.9(14) . . ?
C423 C439 C438 122.8(15) . . ?
C423 C439 C440 118.2(14) . . ?
C438 C439 C440 106.7(14) . . ?
C442 C440 C436 120.2(13) . . ?
C442 C440 C439 118.2(14) . . ?
C436 C440 C439 108.8(13) . . ?
C432 C441 C442 119.6(13) . . ?
C432 C441 C445 119.9(13) . . ?
C442 C441 C445 107.7(13) . . ?
C440 C442 C443 122.5(14) . . ?
C440 C442 C441 119.1(13) . . ?
C443 C442 C441 107.9(14) . . ?
C424 C443 C442 119.8(15) . . ?
C424 C443 C444 120.1(14) . . ?
C442 C443 C444 107.2(14) . . ?
C428 C444 C445 120.3(14) . . ?
C428 C444 C443 120.8(14) . . ?
C445 C444 C443 107.9(14) . . ?
C447 C445 C444 120.6(14) . . ?
C447 C445 C441 118.8(14) . . ?
C444 C445 C441 109.3(14) . . ?
C433 C446 C450 119.0(13) . . ?
C433 C446 C447 118.6(13) . . ?
C450 C446 C447 109.1(13) . . ?
C445 C447 C448 119.4(13) . . ?
C445 C447 C446 122.1(14) . . ?
C448 C447 C446 106.2(13) . . ?
C429 C448 C447 121.2(14) . . ?
C429 C448 C449 119.1(13) . . ?
C447 C448 C449 109.6(13) . . ?
C408 C449 C450 119.6(12) . . ?
C408 C449 C448 120.9(13) . . ?
C450 C449 C448 108.3(13) . . ?
C452 C450 C449 121.3(13) . . ?
C452 C450 C446 122.3(12) . . ?
C449 C450 C446 106.7(12) . . ?
C434 C451 C455 122.0(12) . . ?
C434 C451 C452 119.4(12) . . ?
C455 C451 C452 109.0(12) . . ?
C450 C452 C453 118.0(12) . . ?
C450 C452 C451 118.3(12) . . ?
C453 C452 C451 108.8(12) . . ?
C409 C453 C452 121.5(13) . . ?
C409 C453 C454 120.7(13) . . ?
C452 C453 C454 106.6(12) . . ?
C413 C454 C453 119.9(13) . . ?
C413 C454 C455 122.4(13) . . ?
C453 C454 C455 108.6(12) . . ?
C457 C455 C451 118.1(12) . . ?
C457 C455 C454 118.5(12) . . ?
C451 C455 C454 106.7(12) . . ?
C460 C456 C435 120.8(13) . . ?
C460 C456 C457 108.8(12) . . ?
C435 C456 C457 117.4(12) . . ?
C455 C457 C458 119.4(12) . . ?
C455 C457 C456 121.9(12) . . ?
C458 C457 C456 108.4(12) . . ?
C414 C458 C459 118.8(12) . . ?
C414 C458 C457 120.9(13) . . ?
C459 C458 C457 107.7(12) . . ?
C418 C459 C458 121.8(13) . . ?
C418 C459 C460 118.9(13) . . ?
C458 C459 C460 108.0(12) . . ?
C437 C460 C456 121.4(13) . . ?
C437 C460 C459 118.9(13) . . ?
C456 C460 C459 107.0(12) . . ?
C42 N2 C43 108.5(9) . . ?
C42 N2 C41 110.8(8) . . ?
C43 N2 C41 111.6(8) . . ?
C42 N2 C44 111.0(9) . . ?
C43 N2 C44 106.8(9) . . ?
C41 N2 C44 108.1(8) . . ?
C45 C41 N2 115.2(10) . . ?
C46 C42 N2 122.5(9) . . ?
N2 C43 C47 112.2(10) . . ?
C48 C44 N2 117.3(11) . . ?
C33A N31A C34A 115.7(13) . . ?
C33A N31A C31A 114.8(14) . . ?
C34A N31A C31A 110.9(13) . . ?
C33A N31A C32A 102.9(12) . . ?
C34A N31A C32A 106.2(13) . . ?
C31A N31A C32A 105.0(15) . . ?
C35A C31A N31A 123.8(17) . . ?
C36A C32A N31A 119.5(16) . . ?
C37A C33A N31A 120.7(15) . . ?
C38A C34A N31A 118.0(16) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1S 118.8(7) . . ?
C6S C1S Cl1S 121.2(7) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2S 122.6(7) . . ?
C3S C2S Cl2S 117.4(7) . . ?
C4S C3S C2S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C801 C802 C803 106.1(15) . . ?
C804 C803 C802 100.1(14) . . ?
C805 C804 C803 105.1(17) . . ?
C806 C805 C804 125(2) . . ?
C701 C702 C703 106.1(15) . . ?
C704 C703 C702 100.1(14) . . ?
C705 C704 C703 105.1(17) . . ?
C706 C705 C704 125(2) . . ?
N1P In2B N2P 80.2 . . ?
N1P In2B N3P 138.9 . . ?
N2P In2B N3P 81.6 . . ?
N1P In2B N4P 80.1 . . ?
N2P In2B N4P 134.7 . . ?
N3P In2B N4P 87.2 . . ?
N1P In2B Br2B 117.0 . . ?
N2P In2B Br2B 110.1 . . ?
N3P In2B Br2B 103.8 . . ?
N4P In2B Br2B 115.3 . . ?
C116 N1P C113 102.4(6) . . ?
C116 N1P In2B 133.4(6) . . ?
C113 N1P In2B 122.7(4) . . ?
C101 N2P C104 117.8(6) . . ?
C101 N2P In2B 121.9(5) . . ?
C104 N2P In2B 120.4(5) . . ?
C105 N3P C108 106.9(8) . . ?
C105 N3P In2B 133.6(6) . . ?
C108 N3P In2B 117.7(5) . . ?
C112 N4P C109 106.7(6) . . ?
C112 N4P In2B 131.0(5) . . ?
C109 N4P In2B 120.8(5) . . ?
N2O In1A N1O 85.3 . . ?
N2O In1A N4O 141.5 . . ?
N1O In1A N4O 81.4 . . ?
N2O In1A N3O 80.3 . . ?
N1O In1A N3O 136.0 . . ?
N4O In1A N3O 84.6 . . ?
N2O In1A Br1A 107.8 . . ?
N1O In1A Br1A 111.4 . . ?
N4O In1A Br1A 110.7 . . ?
N3O In1A Br1A 112.5 . . ?
C108 N1O C105 107.2(7) . . ?
C108 N1O In1A 129.1(6) . . ?
C105 N1O In1A 122.1(4) . . ?
C101 N2O C104 101.5(6) . . ?
C101 N2O In1A 132.9(5) . . ?
C104 N2O In1A 125.5(5) . . ?
C113 N3O C116 104.2(6) . . ?
C113 N3O In1A 126.9(5) . . ?
C116 N3O In1A 128.6(4) . . ?
C109 N4O C112 111.8(6) . . ?
C109 N4O In1A 125.2(6) . . ?
C112 N4O In1A 122.7(5) . . ?
C116 N15 C101 124.6(8) . . ?
C105 N16 C104 124.7(9) . . ?
C109 N17 C108 124.3(9) . . ?
C113 N18 C112 124.0(9) . . ?
N2P C101 N15 132.8(9) . . ?
N15 C101 N2O 123.6(8) . . ?
N2P C101 C102 102.6(7) . . ?
N15 C101 C102 123.5(9) . . ?
N2O C101 C102 111.7(7) . . ?
C117 C102 C103 121.3(9) . . ?
C117 C102 C101 130.0(8) . . ?
C103 C102 C101 108.7(8) . . ?
C120 C103 C102 121.6(10) . . ?
C120 C103 C104 132.5(9) . . ?
C102 C103 C104 105.5(8) . . ?
N16 C104 N2P 132.6(10) . . ?
N16 C104 C103 124.1(9) . . ?
N2P C104 C103 100.8(7) . . ?
N16 C104 N2O 125.9(9) . . ?
C103 C104 N2O 109.7(7) . . ?
N3P C105 N16 121.5(10) . . ?
N3P C105 C106 108.5(10) . . ?
N16 C105 C106 125.7(11) . . ?
N16 C105 N1O 128.7(8) . . ?
C106 C105 N1O 105.6(10) . . ?
C107 C106 C121 123.8(11) . . ?
C107 C106 C105 108.9(10) . . ?
C121 C106 C105 127.2(13) . . ?
C124 C107 C106 125.8(11) . . ?
C124 C107 C108 128.0(12) . . ?
C106 C107 C108 106.1(9) . . ?
N1O C108 N17 124.9(9) . . ?
N1O C108 C107 111.1(10) . . ?
N17 C108 C107 123.8(10) . . ?
N17 C108 N3P 133.2(9) . . ?
C107 C108 N3P 99.9(9) . . ?
N17 C109 N4O 129.0(10) . . ?
N17 C109 C110 125.2(9) . . ?
N4O C109 C110 104.3(8) . . ?
N17 C109 N4P 128.8(10) . . ?
C110 C109 N4P 105.4(8) . . ?
C125 C110 C111 121.7(10) . . ?
C125 C110 C109 131.3(9) . . ?
C111 C110 C109 107.0(9) . . ?
C112 C111 C110 108.0(9) . . ?
C112 C111 C128 131.7(9) . . ?
C110 C111 C128 120.3(9) . . ?
N4P C112 N18 122.8(9) . . ?
N18 C112 N4O 130.2(8) . . ?
N4P C112 C111 110.9(7) . . ?
N18 C112 C111 124.8(9) . . ?
N4O C112 C111 104.5(7) . . ?
N18 C113 N3O 126.2(8) . . ?
N18 C113 C114 125.1(9) . . ?
N3O C113 C114 108.3(8) . . ?
N18 C113 N1P 130.2(8) . . ?
C114 C113 N1P 103.7(8) . . ?
C115 C114 C129 121.0(8) . . ?
C115 C114 C113 109.0(8) . . ?
C129 C114 C113 130.0(8) . . ?
C114 C115 C132 122.0(8) . . ?
C114 C115 C116 107.0(8) . . ?
C132 C115 C116 130.8(9) . . ?
N1P C116 N15 118.5(8) . . ?
N1P C116 C115 115.4(8) . . ?
N15 C116 C115 125.5(9) . . ?
N15 C116 N3O 124.2(8) . . ?
C115 C116 N3O 109.3(8) . . ?
C102 C117 C118 116.2(9) . . ?
C119 C118 C117 121.2(10) . . ?
C120 C119 C118 121.7(10) . . ?
C119 C120 C103 118.0(10) . . ?
C106 C121 C122 110.0(13) . . ?
C123 C122 C121 123.3(13) . . ?
C122 C123 C124 123.0(14) . . ?
C107 C124 C123 113.6(14) . . ?
C126 C125 C110 116.3(10) . . ?
C125 C126 C127 123.4(11) . . ?
C128 C127 C126 122.7(11) . . ?
C127 C128 C111 115.7(10) . . ?
C130 C129 C114 117.5(9) . . ?
C129 C130 C131 120.5(9) . . ?
C130 C131 C132 123.3(9) . . ?
C131 C132 C115 115.4(9) . . ?

_refine_diff_density_max         2.636
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 996969'
