# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic22409_sq
_database_code_depnum_ccdc_archive 'CCDC 2452218'
loop_
_audit_author_name
_audit_author_address
'Su-Ying Chien'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H118 Br2 F4 N6 O2 S4'
_chemical_formula_weight         1776.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.1860(6)
_cell_length_b                   21.4353(6)
_cell_length_c                   32.1951(8)
_cell_angle_alpha                91.5233(8)
_cell_angle_beta                 91.3027(8)
_cell_angle_gamma                103.5981(10)
_cell_volume                     14199.5(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    37710
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      74.67

_exptl_crystal_description       lath
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             5604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.367
_shelx_estimated_absorpt_T_min   0.364
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5475
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94350
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.122
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             53733
_reflns_number_gt                33701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         53733
_refine_ls_number_parameters     2821
_refine_ls_number_restraints     1382
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1384
_refine_ls_wR_factor_ref         0.4313
_refine_ls_wR_factor_gt          0.3734
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_restrained_S_all      1.734
_refine_ls_shift/su_max          0.022
_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
Br1A Br 0.85429(5) 0.55411(4) 0.96855(3) 0.1008(3) Uani 1 1 d . . . . .
Br2A Br 0.80496(5) 0.54203(4) 1.06843(3) 0.0981(3) Uani 1 1 d . . . . .
S1A S 0.85698(9) 0.45495(9) 0.88351(5) 0.0843(4) Uani 1 1 d . . . . .
S2A S 0.81576(8) 0.25961(8) 0.84638(5) 0.0785(4) Uani 1 1 d . . . . .
S3A S 0.73143(9) 0.42494(9) 1.13434(5) 0.0856(4) Uani 1 1 d . . . . .
S4A S 0.63981(8) 0.22785(9) 1.13534(5) 0.0822(4) Uani 1 1 d . . . . .
F1A F 0.7911(3) -0.0607(2) 0.70815(17) 0.1117(14) Uani 1 1 d . . . . .
F2A F 0.8415(3) -0.0111(3) 0.63834(15) 0.1149(15) Uani 1 1 d . . . . .
F3A F 0.5142(3) -0.1250(3) 1.2191(3) 0.148(2) Uani 1 1 d . . . . .
F4A F 0.4870(3) -0.0962(3) 1.2969(2) 0.153(3) Uani 1 1 d . . . . .
O1A O 0.8125(3) 0.1487(3) 0.80269(15) 0.0974(14) Uani 1 1 d . . . . .
O2A O 0.5990(3) 0.1079(3) 1.16232(17) 0.1046(16) Uani 1 1 d . . . . .
N1A N 0.7675(3) 0.3125(3) 0.94701(16) 0.0765(12) Uani 1 1 d . . . . .
N2A N 0.7054(3) 0.3029(3) 1.04093(16) 0.0763(12) Uani 1 1 d . . . . .
N3A N 0.9707(5) 0.3656(4) 0.6943(2) 0.123(3) Uani 1 1 d . . . . .
N4A N 0.9502(6) 0.2093(5) 0.6087(3) 0.155(4) Uani 1 1 d . U . . .
N5A N 0.5794(7) 0.2899(7) 1.3147(4) 0.163(4) Uani 1 1 d . . . . .
N6A N 0.5119(6) 0.1092(7) 1.3700(3) 0.173(5) Uani 1 1 d . . . . .
C1A C 0.7669(3) 0.3573(3) 0.9786(2) 0.0785(15) Uani 1 1 d . . . . .
C2A C 0.8002(3) 0.4203(4) 0.9647(2) 0.0815(16) Uani 1 1 d . . . . .
C3A C 0.8107(3) 0.4769(3) 0.9913(2) 0.0770(15) Uani 1 1 d . . . . .
C4A C 0.7914(3) 0.4709(4) 1.0310(2) 0.0809(16) Uani 1 1 d . . . . .
C5A C 0.7573(3) 0.4110(4) 1.0456(2) 0.0832(17) Uani 1 1 d . . . . .
C6A C 0.7417(3) 0.3539(3) 1.0190(2) 0.0777(15) Uani 1 1 d . . . . .
C7A C 0.8191(3) 0.4107(3) 0.92451(19) 0.0774(15) Uani 1 1 d . . . . .
C8A C 0.8004(3) 0.3450(3) 0.91471(18) 0.0768(15) Uani 1 1 d . . . . .
C9A C 0.8189(3) 0.3288(3) 0.8747(2) 0.0772(15) Uani 1 1 d . . . . .
C10A C 0.8491(3) 0.3832(3) 0.85448(19) 0.0781(15) Uani 1 1 d . . . . .
C11A C 0.8691(3) 0.3704(3) 0.81450(19) 0.0816(16) Uani 1 1 d D . . . .
C12A C 0.8546(3) 0.3049(3) 0.8054(2) 0.0810(16) Uani 1 1 d . . . . .
C13A C 0.8707(3) 0.2798(3) 0.76723(19) 0.0819(16) Uani 1 1 d . . . . .
H13A H 0.891410 0.312510 0.749412 0.098 Uiso 1 1 calc R U . . .
C14A C 0.8638(3) 0.2197(4) 0.74958(19) 0.0803(16) Uani 1 1 d . . . . .
C15A C 0.8333(3) 0.1585(4) 0.7681(2) 0.0814(16) Uani 1 1 d . . . . .
C16A C 0.8320(3) 0.1074(4) 0.7370(2) 0.0824(17) Uani 1 1 d . . . . .
C17A C 0.8085(3) 0.0420(4) 0.7408(2) 0.0858(17) Uani 1 1 d . . . . .
H17A H 0.790427 0.024269 0.765870 0.103 Uiso 1 1 calc R U . . .
C18A C 0.8127(3) 0.0040(4) 0.7065(3) 0.0880(18) Uani 1 1 d . . . . .
C19A C 0.8392(4) 0.0301(4) 0.6701(2) 0.092(2) Uani 1 1 d . . . . .
C20A C 0.8618(4) 0.0930(4) 0.6658(2) 0.0892(19) Uani 1 1 d . . . . .
H20A H 0.878991 0.109587 0.640251 0.107 Uiso 1 1 calc R U . . .
C21A C 0.8594(3) 0.1341(4) 0.7002(2) 0.0841(17) Uani 1 1 d . . . . .
C22A C 0.8832(4) 0.2050(4) 0.70737(19) 0.0851(17) Uani 1 1 d . . . . .
C23A C 0.9177(4) 0.2454(4) 0.6807(2) 0.093(2) Uani 1 1 d . . . . .
C24A C 0.9480(4) 0.3130(5) 0.6882(2) 0.104(2) Uani 1 1 d . . . . .
C25A C 0.9371(5) 0.2271(5) 0.6397(3) 0.112(3) Uani 1 1 d . . . . .
C26A C 0.7320(3) 0.3919(4) 1.0842(2) 0.0805(16) Uani 1 1 d . . . . .
C27A C 0.7013(3) 0.3280(3) 1.0807(2) 0.0768(15) Uani 1 1 d . . . . .
C28A C 0.6764(3) 0.3026(4) 1.1183(2) 0.0804(16) Uani 1 1 d . . . . .
C29A C 0.6895(3) 0.3488(4) 1.1507(2) 0.0824(16) Uani 1 1 d . . . . .
C30A C 0.6696(3) 0.3262(4) 1.1891(2) 0.0853(17) Uani 1 1 d . . . . .
C31A C 0.6406(3) 0.2579(4) 1.1868(2) 0.0860(18) Uani 1 1 d . . . . .
C32A C 0.6156(3) 0.2235(4) 1.2210(2) 0.0884(19) Uani 1 1 d . . . . .
H32A H 0.617420 0.250590 1.245032 0.106 Uiso 1 1 calc R U . . .
C33A C 0.5897(3) 0.1625(4) 1.2288(2) 0.0863(19) Uani 1 1 d . . . . .
C34A C 0.5847(3) 0.1075(5) 1.1986(3) 0.099(2) Uani 1 1 d . . . . .
C35A C 0.5613(3) 0.0474(5) 1.2209(3) 0.097(2) Uani 1 1 d . . . . .
C36A C 0.5505(4) -0.0144(6) 1.2056(4) 0.116(3) Uani 1 1 d . . . . .
H36A H 0.559687 -0.023685 1.177653 0.139 Uiso 1 1 calc R U . . .
C37A C 0.5256(4) -0.0628(6) 1.2324(4) 0.127(4) Uani 1 1 d . . . . .
C38A C 0.5116(4) -0.0475(6) 1.2725(4) 0.117(3) Uani 1 1 d . . . . .
C39A C 0.5211(4) 0.0109(5) 1.2870(3) 0.107(2) Uani 1 1 d . U . . .
H39A H 0.509858 0.018891 1.314660 0.129 Uiso 1 1 calc R U . . .
C40A C 0.5479(3) 0.0622(5) 1.2620(3) 0.100(2) Uani 1 1 d . . . . .
C41A C 0.5639(3) 0.1341(5) 1.2683(3) 0.099(2) Uani 1 1 d . . . . .
C42A C 0.5562(4) 0.1663(6) 1.3035(3) 0.114(3) Uani 1 1 d . . . . .
C43A C 0.5693(6) 0.2350(9) 1.3111(3) 0.128(4) Uani 1 1 d . . . . .
C44A C 0.5318(5) 0.1369(6) 1.3420(3) 0.135(4) Uani 1 1 d . . . . .
C45A C 0.7516(3) 0.2427(3) 0.94636(18) 0.0789(15) Uani 1 1 d D . . . .
H45A H 0.739242 0.227450 0.917345 0.095 Uiso 1 1 calc R U . . .
H45B H 0.712472 0.228449 0.963100 0.095 Uiso 1 1 calc R U . . .
C46A C 0.8023(5) 0.2084(3) 0.9617(3) 0.138(3) Uani 1 1 d D U . . .
H46A H 0.834986 0.216999 0.939408 0.166 Uiso 1 1 calc R U . . .
C47A C 0.8411(5) 0.2383(6) 0.9988(4) 0.172(5) Uani 1 1 d D . . . .
H47A H 0.812855 0.231549 1.023153 0.206 Uiso 1 1 calc R U . . .
H47B H 0.854854 0.285177 0.994965 0.206 Uiso 1 1 calc R U . . .
C48A C 0.9001(4) 0.2141(5) 1.0085(3) 0.132(3) Uani 1 1 d D . . . .
H48A H 0.906232 0.214078 1.039071 0.158 Uiso 1 1 calc R U . . .
H48B H 0.892329 0.168981 0.997998 0.158 Uiso 1 1 calc R U . . .
C49A C 0.9613(4) 0.2514(6) 0.9907(4) 0.156(4) Uani 1 1 d D . . . .
H49A H 0.961906 0.297748 0.992771 0.187 Uiso 1 1 calc R U . . .
H49B H 0.961928 0.239268 0.960852 0.187 Uiso 1 1 calc R U . . .
C50A C 1.0223(5) 0.2404(11) 1.0127(6) 0.236(9) Uani 1 1 d D . . . .
H50A H 1.018975 0.193811 1.015443 0.284 Uiso 1 1 calc R U . . .
H50B H 1.027838 0.261101 1.040780 0.284 Uiso 1 1 calc R U . . .
C51A C 1.0808(6) 0.2703(13) 0.9856(6) 0.300 Uiso 1 1 d D U . . .
H51A H 1.082378 0.241457 0.961323 0.360 Uiso 1 1 calc R U . . .
H51B H 1.075790 0.312027 0.975266 0.360 Uiso 1 1 calc R U . . .
C52A C 1.1435(6) 0.2801(13) 1.0119(7) 0.300 Uiso 1 1 d D U . . .
H52A H 1.180580 0.299059 0.994932 0.450 Uiso 1 1 calc R U . . .
H52B H 1.141763 0.309034 1.035694 0.450 Uiso 1 1 calc R U . . .
H52C H 1.148333 0.238659 1.021789 0.450 Uiso 1 1 calc R U . . .
C53A C 0.7782(5) 0.1360(3) 0.9583(3) 0.137(3) Uani 1 1 d D . . . .
H53A H 0.734736 0.123470 0.970479 0.164 Uiso 1 1 calc R U . . .
H53B H 0.808003 0.115986 0.974557 0.164 Uiso 1 1 calc R U . . .
C54A C 0.7739(5) 0.1105(3) 0.9135(3) 0.120(3) Uani 1 1 d D . . . .
H54A H 0.815618 0.127450 0.899849 0.144 Uiso 1 1 calc R U . . .
H54B H 0.739290 0.124839 0.897964 0.144 Uiso 1 1 calc R U . . .
C55A C 0.7586(5) 0.0360(3) 0.9129(3) 0.120(3) Uani 1 1 d D . . . .
H55A H 0.791976 0.021825 0.929832 0.144 Uiso 1 1 calc R U . . .
H55B H 0.715854 0.019136 0.925314 0.144 Uiso 1 1 calc R U . . .
C56A C 0.7577(5) 0.0094(3) 0.8684(3) 0.120(3) Uani 1 1 d D . . . .
H56A H 0.799096 0.029146 0.855212 0.144 Uiso 1 1 calc R U . . .
H56B H 0.721861 0.020489 0.852093 0.144 Uiso 1 1 calc R U . . .
C57A C 0.7483(5) -0.0639(3) 0.8682(3) 0.120(3) Uani 1 1 d D . . . .
H57A H 0.781633 -0.074916 0.886783 0.144 Uiso 1 1 calc R U . . .
H57B H 0.705060 -0.083681 0.879049 0.144 Uiso 1 1 calc R U . . .
C58A C 0.7534(5) -0.0912(4) 0.8248(3) 0.126(3) Uani 1 1 d D . . . .
H58A H 0.797219 -0.072459 0.814364 0.151 Uiso 1 1 calc R U . . .
H58B H 0.721188 -0.078720 0.806011 0.151 Uiso 1 1 calc R U . . .
C59A C 0.7419(7) -0.1641(4) 0.8237(4) 0.151(4) Uani 1 1 d D . . . .
H59A H 0.697093 -0.183336 0.832273 0.181 Uiso 1 1 calc R U . . .
H59B H 0.772457 -0.177092 0.843556 0.181 Uiso 1 1 calc R U . . .
C60A C 0.7517(7) -0.1893(6) 0.7795(4) 0.166(5) Uani 1 1 d D . . . .
H60A H 0.744136 -0.236183 0.779310 0.250 Uiso 1 1 calc R U . . .
H60B H 0.721021 -0.176920 0.759992 0.250 Uiso 1 1 calc R U . . .
H60C H 0.796258 -0.170687 0.771255 0.250 Uiso 1 1 calc R U . . .
C61A C 0.8987(4) 0.4243(3) 0.7859(2) 0.098(2) Uani 1 1 d D . . . .
H61A H 0.930025 0.458348 0.802046 0.118 Uiso 1 1 calc R U . . .
H61B H 0.922614 0.407379 0.763897 0.118 Uiso 1 1 calc R U . . .
C62A C 0.8469(6) 0.4528(5) 0.7660(4) 0.179(5) Uani 1 1 d D . . . .
H62A H 0.822732 0.468747 0.788318 0.215 Uiso 1 1 calc R U . . .
H62B H 0.868440 0.490210 0.749935 0.215 Uiso 1 1 calc R U . . .
C63A C 0.7991(7) 0.4071(7) 0.7377(6) 0.220(8) Uani 1 1 d D . . . .
H63A H 0.766545 0.378400 0.754399 0.264 Uiso 1 1 calc R U . . .
H63B H 0.822099 0.380283 0.721119 0.264 Uiso 1 1 calc R U . . .
C64A C 0.7650(7) 0.4449(9) 0.7086(6) 0.262(10) Uani 1 1 d D U . . .
H64A H 0.774556 0.490333 0.718591 0.315 Uiso 1 1 calc R U . . .
H64B H 0.782599 0.443697 0.680442 0.315 Uiso 1 1 calc R U . . .
C65A C 0.6925(7) 0.4186(10) 0.7061(7) 0.300 Uiso 1 1 d D U . . .
H65A H 0.675495 0.413036 0.734491 0.360 Uiso 1 1 calc R U . . .
H65B H 0.682306 0.376002 0.691504 0.360 Uiso 1 1 calc R U . . .
C66A C 0.6597(7) 0.4648(8) 0.6826(5) 0.300 Uiso 1 1 d D U . . .
H66A H 0.616306 0.441287 0.671711 0.360 Uiso 1 1 calc R U . . .
H66B H 0.653978 0.499717 0.701774 0.360 Uiso 1 1 calc R U . . .
C67A C 0.7019(8) 0.4932(10) 0.6465(6) 0.300 Uiso 1 1 d D U . . .
H67A H 0.706091 0.458321 0.626754 0.360 Uiso 1 1 calc R U . . .
H67B H 0.745939 0.514922 0.657307 0.360 Uiso 1 1 calc R U . . .
C68A C 0.6715(8) 0.5416(7) 0.6238(5) 0.300 Uiso 1 1 d D U . . .
H68A H 0.701295 0.562780 0.602426 0.360 Uiso 1 1 calc R U . . .
H68B H 0.664975 0.575187 0.643901 0.360 Uiso 1 1 calc R U . . .
C69A C 0.6059(8) 0.5074(8) 0.6031(6) 0.300 Uiso 1 1 d D U . . .
H69A H 0.583069 0.539385 0.592471 0.360 Uiso 1 1 calc R U . . .
H69B H 0.577993 0.481041 0.623499 0.360 Uiso 1 1 calc R U . . .
C70A C 0.6200(11) 0.4641(9) 0.5667(5) 0.300 Uiso 1 1 d D U . . .
H70A H 0.608921 0.480584 0.539760 0.360 Uiso 1 1 calc R U . . .
H70B H 0.666548 0.463488 0.567196 0.360 Uiso 1 1 calc R U . . .
C71A C 0.5777(9) 0.3960(8) 0.5727(5) 0.300 Uiso 1 1 d D U . . .
H71A H 0.585291 0.367201 0.550198 0.450 Uiso 1 1 calc R U . . .
H71B H 0.589092 0.380293 0.599465 0.450 Uiso 1 1 calc R U . . .
H71C H 0.531718 0.397314 0.572149 0.450 Uiso 1 1 calc R U . . .
C72A C 0.6502(3) 0.2512(3) 1.02412(19) 0.0865(17) Uani 1 1 d D . . . .
H72A H 0.623838 0.232007 1.047583 0.104 Uiso 1 1 calc R U . . .
H72B H 0.667958 0.217139 1.010738 0.104 Uiso 1 1 calc R U . . .
C73A C 0.6060(3) 0.2735(3) 0.9927(2) 0.101(2) Uani 1 1 d D . . . .
H73A H 0.632974 0.288499 0.968173 0.121 Uiso 1 1 calc R U . . .
C74A C 0.5811(4) 0.3301(4) 1.0086(3) 0.113(2) Uani 1 1 d D . . . .
H74A H 0.559022 0.346639 0.985376 0.135 Uiso 1 1 calc R U . . .
H74B H 0.618549 0.364816 1.018381 0.135 Uiso 1 1 calc R U . . .
C75A C 0.5344(5) 0.3137(4) 1.0437(3) 0.130(3) Uani 1 1 d D . . . .
H75A H 0.556942 0.299333 1.067616 0.156 Uiso 1 1 calc R U . . .
H75B H 0.497755 0.277730 1.034498 0.156 Uiso 1 1 calc R U . . .
C76A C 0.5079(5) 0.3710(5) 1.0576(3) 0.141(3) Uani 1 1 d D . . . .
H76A H 0.492987 0.390507 1.032781 0.169 Uiso 1 1 calc R U . . .
H76B H 0.469858 0.355837 1.075101 0.169 Uiso 1 1 calc R U . . .
C77A C 0.5583(5) 0.4216(5) 1.0819(4) 0.144(4) Uani 1 1 d D . . . .
H77A H 0.595142 0.439497 1.063975 0.173 Uiso 1 1 calc R U . . .
H77B H 0.575187 0.402141 1.106011 0.173 Uiso 1 1 calc R U . . .
C78A C 0.5262(7) 0.4760(6) 1.0971(5) 0.189(6) Uani 1 1 d D . . . .
H78A H 0.523876 0.505538 1.074319 0.226 Uiso 1 1 calc R U . . .
H78B H 0.481526 0.457460 1.106142 0.226 Uiso 1 1 calc R U . . .
C79A C 0.5677(11) 0.5125(11) 1.1336(8) 0.37(2) Uani 1 1 d D . . . .
H79A H 0.548366 0.547077 1.143717 0.553 Uiso 1 1 calc R U . . .
H79B H 0.569535 0.482903 1.156013 0.553 Uiso 1 1 calc R U . . .
H79C H 0.611730 0.530805 1.124307 0.553 Uiso 1 1 calc R U . . .
C80A C 0.5520(4) 0.2155(4) 0.9772(2) 0.120(3) Uani 1 1 d D . . . .
H80A H 0.571939 0.181004 0.966706 0.144 Uiso 1 1 calc R U . . .
H80B H 0.524426 0.198713 1.000728 0.144 Uiso 1 1 calc R U . . .
C81A C 0.5100(5) 0.2337(6) 0.9428(3) 0.158(5) Uani 1 1 d D . . . .
H81A H 0.538289 0.257671 0.921681 0.189 Uiso 1 1 calc R U . . .
H81B H 0.483958 0.262286 0.954626 0.189 Uiso 1 1 calc R U . . .
C82A C 0.4640(7) 0.1743(6) 0.9219(4) 0.200(7) Uani 1 1 d D . . . .
H82A H 0.435856 0.149385 0.942701 0.240 Uiso 1 1 calc R U . . .
H82B H 0.489398 0.146295 0.908627 0.240 Uiso 1 1 calc R U . . .
C83A C 0.4221(9) 0.1987(8) 0.8886(6) 0.275(12) Uani 1 1 d D . . . .
H83A H 0.394485 0.223862 0.902411 0.330 Uiso 1 1 calc R U . . .
H83B H 0.450964 0.227367 0.869678 0.330 Uiso 1 1 calc R U . . .
C84A C 0.3797(11) 0.1433(8) 0.8636(6) 0.300 Uiso 1 1 d D U . . .
H84A H 0.351578 0.113989 0.882495 0.360 Uiso 1 1 calc R U . . .
H84B H 0.407272 0.118881 0.849001 0.360 Uiso 1 1 calc R U . . .
C85A C 0.3370(8) 0.1689(11) 0.8315(5) 0.300 Uiso 1 1 d D U . . .
H85A H 0.314454 0.133420 0.812293 0.360 Uiso 1 1 calc R U . . .
H85B H 0.303763 0.186068 0.846069 0.360 Uiso 1 1 calc R U . . .
C86A C 0.3797(11) 0.2217(11) 0.8070(6) 0.300 Uiso 1 1 d D U . . .
H86A H 0.424571 0.215468 0.806643 0.360 Uiso 1 1 calc R U . . .
H86B H 0.381191 0.264048 0.820539 0.360 Uiso 1 1 calc R U . . .
C87A C 0.3519(13) 0.2197(13) 0.7619(5) 0.300 Uiso 1 1 d D U . . .
H87A H 0.379484 0.253740 0.746250 0.450 Uiso 1 1 calc R U . . .
H87B H 0.351011 0.177883 0.748610 0.450 Uiso 1 1 calc R U . . .
H87C H 0.307732 0.226349 0.762474 0.450 Uiso 1 1 calc R U . . .
C88A C 0.6801(4) 0.3696(4) 1.2278(2) 0.103(2) Uani 1 1 d D . . . .
H88A H 0.721726 0.402050 1.226070 0.123 Uiso 1 1 calc R U . . .
H88B H 0.683006 0.343776 1.252523 0.123 Uiso 1 1 calc R U . . .
C89A C 0.6248(5) 0.4038(6) 1.2330(3) 0.138(4) Uani 1 1 d D . . . .
H89A H 0.622235 0.430315 1.208569 0.166 Uiso 1 1 calc R U . . .
H89B H 0.582992 0.371494 1.234455 0.166 Uiso 1 1 calc R U . . .
C90A C 0.6361(6) 0.4461(6) 1.2722(4) 0.165(5) Uani 1 1 d D . . . .
H90A H 0.676645 0.479900 1.270195 0.198 Uiso 1 1 calc R U . . .
H90B H 0.640696 0.420042 1.296544 0.198 Uiso 1 1 calc R U . . .
C91A C 0.5780(8) 0.4774(10) 1.2780(6) 0.255(11) Uani 1 1 d D . . . .
H91A H 0.565006 0.492531 1.251014 0.306 Uiso 1 1 calc R U . . .
H91B H 0.540406 0.445637 1.288401 0.306 Uiso 1 1 calc R U . . .
C92A C 0.5984(11) 0.5340(8) 1.3091(6) 0.324(16) Uani 1 1 d D . . . .
H92A H 0.591515 0.573596 1.296480 0.389 Uiso 1 1 calc R U . . .
H92B H 0.645126 0.540727 1.316636 0.389 Uiso 1 1 calc R U . . .
C93A C 0.5578(12) 0.5199(9) 1.3482(5) 0.300 Uiso 1 1 d D U . . .
H93A H 0.570944 0.485910 1.364136 0.360 Uiso 1 1 calc R U . . .
H93B H 0.511037 0.505164 1.340404 0.360 Uiso 1 1 calc R U . . .
C94A C 0.5703(10) 0.5834(9) 1.3748(4) 0.300 Uiso 1 1 d D U . . .
H94A H 0.600898 0.617930 1.360690 0.360 Uiso 1 1 calc R U . . .
H94B H 0.529066 0.596742 1.378535 0.360 Uiso 1 1 calc R U . . .
C95A C 0.5993(13) 0.5711(9) 1.4172(5) 0.300 Uiso 1 1 d D U . . .
H95A H 0.634035 0.547856 1.413205 0.360 Uiso 1 1 calc R U . . .
H95B H 0.565192 0.544560 1.434004 0.360 Uiso 1 1 calc R U . . .
C96A C 0.6274(11) 0.6368(10) 1.4396(5) 0.300 Uiso 1 1 d D U . . .
H96A H 0.674080 0.641572 1.446659 0.360 Uiso 1 1 calc R U . . .
H96B H 0.623079 0.672062 1.421355 0.360 Uiso 1 1 calc R U . . .
C97A C 0.5894(11) 0.6399(11) 1.4797(6) 0.300 Uiso 1 1 d D U . . .
H97A H 0.602961 0.683367 1.492938 0.360 Uiso 1 1 calc R U . . .
H97B H 0.542258 0.631145 1.472804 0.360 Uiso 1 1 calc R U . . .
C98A C 0.6027(13) 0.5899(13) 1.5098(6) 0.300 Uiso 1 1 d D U . . .
H98A H 0.578600 0.591816 1.535265 0.450 Uiso 1 1 calc R U . . .
H98B H 0.588796 0.546902 1.496706 0.450 Uiso 1 1 calc R U . . .
H98C H 0.649349 0.598995 1.516791 0.450 Uiso 1 1 calc R U . . .
Br1B Br 1.07205(4) 0.60868(4) 0.94688(2) 0.0864(2) Uani 1 1 d . . . . .
Br2B Br 1.00460(4) 0.44909(4) 0.94901(2) 0.0844(2) Uani 1 1 d . . . . .
S1B S 1.15412(8) 0.71850(8) 0.87883(5) 0.0776(4) Uani 1 1 d . . . . .
S2B S 1.20639(8) 0.73586(10) 0.75347(5) 0.0843(4) Uani 1 1 d . . . . .
S3B S 0.98880(8) 0.31416(8) 0.88504(4) 0.0781(4) Uani 1 1 d . . . . .
S4B S 1.03703(8) 0.25433(9) 0.76685(4) 0.0798(4) Uani 1 1 d . . . . .
F1B F 1.3543(4) 0.8772(5) 0.54062(19) 0.178(3) Uani 1 1 d . . . . .
F2B F 1.3827(4) 1.0003(5) 0.5598(2) 0.195(4) Uani 1 1 d . . . . .
F3B F 1.0622(4) 0.0313(3) 0.56807(15) 0.138(2) Uani 1 1 d . . . . .
F4B F 1.0019(3) -0.0839(3) 0.59516(18) 0.1265(18) Uani 1 1 d . . . . .
O1B O 1.2653(3) 0.7789(4) 0.68310(19) 0.120(2) Uani 1 1 d . . . . .
O2B O 1.0495(3) 0.1802(3) 0.70014(16) 0.1004(15) Uani 1 1 d . . . . .
N1B N 1.1245(3) 0.5828(3) 0.79463(14) 0.0780(13) Uani 1 1 d . . . . .
N2B N 1.0715(3) 0.4245(3) 0.79934(15) 0.0789(13) Uani 1 1 d . . . . .
N3B N 1.2844(4) 1.0222(4) 0.7982(3) 0.121(3) Uani 1 1 d . . . . .
N4B N 1.3591(6) 1.1151(6) 0.6905(5) 0.192(6) Uani 1 1 d . . . . .
N5B N 0.9179(5) -0.0119(5) 0.8304(3) 0.135(3) Uani 1 1 d . . . . .
N6B N 0.9241(5) -0.1464(4) 0.7331(4) 0.139(3) Uani 1 1 d . . . . .
C1B C 1.0964(3) 0.5421(3) 0.82573(16) 0.0759(15) Uani 1 1 d . . . . .
C2B C 1.0984(3) 0.5805(3) 0.86387(17) 0.0726(14) Uani 1 1 d . . . . .
C3B C 1.0699(3) 0.5521(3) 0.90071(18) 0.0723(14) Uani 1 1 d . . . . .
C4B C 1.0422(3) 0.4892(3) 0.90153(17) 0.0722(14) Uani 1 1 d . . . . .
C5B C 1.0447(3) 0.4502(3) 0.86586(18) 0.0771(15) Uani 1 1 d . . . . .
C6B C 1.0726(3) 0.4758(3) 0.82780(18) 0.0763(15) Uani 1 1 d . . . . .
C7B C 1.1290(3) 0.6428(3) 0.85432(18) 0.0735(14) Uani 1 1 d . . . . .
C8B C 1.1441(3) 0.6425(3) 0.81218(17) 0.0736(14) Uani 1 1 d . . . . .
C9B C 1.1754(3) 0.7044(3) 0.7998(2) 0.0786(15) Uani 1 1 d . . . . .
C10B C 1.1844(3) 0.7509(3) 0.83188(19) 0.0756(15) Uani 1 1 d . . . . .
C11B C 1.2166(3) 0.8123(3) 0.8205(2) 0.0837(17) Uani 1 1 d D . . . .
C12B C 1.2313(3) 0.8123(4) 0.7772(2) 0.0857(18) Uani 1 1 d . . . . .
C13B C 1.2594(3) 0.8681(4) 0.7572(3) 0.093(2) Uani 1 1 d . . . . .
H13B H 1.265636 0.905185 0.775097 0.112 Uiso 1 1 calc R U . . .
C14B C 1.2807(3) 0.8828(5) 0.7173(3) 0.099(3) Uani 1 1 d . . . . .
C15B C 1.2813(4) 0.8375(5) 0.6840(3) 0.099(2) Uani 1 1 d . . . . .
C16B C 1.3079(4) 0.8745(5) 0.6466(3) 0.102(2) Uani 1 1 d . U . . .
C17B C 1.3167(5) 0.8511(6) 0.6077(3) 0.122(3) Uani 1 1 d . U . . .
H17B H 1.305040 0.806367 0.601134 0.146 Uiso 1 1 calc R U . . .
C18B C 1.3429(6) 0.8947(7) 0.5787(4) 0.133(3) Uani 1 1 d . U . . .
C19B C 1.3572(5) 0.9575(7) 0.5893(3) 0.128(3) Uani 1 1 d . U . . .
C20B C 1.3498(5) 0.9809(6) 0.6245(4) 0.130(3) Uani 1 1 d . U . . .
H20B H 1.361856 1.025968 0.629850 0.156 Uiso 1 1 calc R U . . .
C21B C 1.3219(4) 0.9371(5) 0.6573(3) 0.110(3) Uani 1 1 d . U . . .
C22B C 1.3058(4) 0.9478(5) 0.7018(3) 0.100(2) Uani 1 1 d . U . . .
C23B C 1.3112(4) 1.0045(5) 0.7224(3) 0.106(2) Uani 1 1 d . U . . .
C24B C 1.2964(4) 1.0167(4) 0.7650(4) 0.105(2) Uani 1 1 d . U . . .
C25B C 1.3377(5) 1.0674(5) 0.7040(4) 0.133(3) Uani 1 1 d . U . . .
C26B C 1.0244(3) 0.3812(3) 0.85893(17) 0.0745(15) Uani 1 1 d . . . . .
C27B C 1.0432(3) 0.3688(3) 0.81872(17) 0.0740(15) Uani 1 1 d . . . . .
C28B C 1.0287(3) 0.3021(3) 0.80856(18) 0.0781(16) Uani 1 1 d . . . . .
C29B C 0.9979(3) 0.2658(3) 0.84144(19) 0.0749(15) Uani 1 1 d . . . . .
C30B C 0.9810(3) 0.2011(3) 0.83375(19) 0.0756(15) Uani 1 1 d . . . . .
C31B C 0.9991(3) 0.1847(3) 0.7932(2) 0.0785(15) Uani 1 1 d . . . . .
C32B C 0.9867(3) 0.1224(3) 0.7781(2) 0.0800(16) Uani 1 1 d . . . . .
H32B H 0.965906 0.093027 0.797921 0.096 Uiso 1 1 calc R U . . .
C33B C 0.9965(3) 0.0911(4) 0.7414(2) 0.0796(16) Uani 1 1 d . . . . .
C34B C 1.0270(3) 0.1244(4) 0.7041(2) 0.0830(17) Uani 1 1 d . . . . .
C35B C 1.0255(3) 0.0737(4) 0.6722(2) 0.0868(18) Uani 1 1 d . . . . .
C36B C 1.0471(4) 0.0804(5) 0.6315(2) 0.102(2) Uani 1 1 d . . . . .
H36B H 1.066362 0.121539 0.621429 0.123 Uiso 1 1 calc R U . . .
C37B C 1.0402(5) 0.0280(5) 0.6072(3) 0.106(3) Uani 1 1 d . . . . .
C38B C 1.0105(5) -0.0307(6) 0.6209(3) 0.111(3) Uani 1 1 d . . . . .
C39B C 0.9880(4) -0.0397(4) 0.6597(3) 0.100(2) Uani 1 1 d . . . . .
H39B H 0.967576 -0.081376 0.668364 0.120 Uiso 1 1 calc R U . . .
C40B C 0.9955(3) 0.0138(4) 0.6867(2) 0.0844(18) Uani 1 1 d . . . . .
C41B C 0.9780(3) 0.0227(4) 0.7306(2) 0.0848(18) Uani 1 1 d . . . . .
C42B C 0.9509(3) -0.0258(4) 0.7549(3) 0.093(2) Uani 1 1 d . . . . .
C43B C 0.9326(4) -0.0189(4) 0.7990(3) 0.102(2) Uani 1 1 d . . . . .
C44B C 0.9346(4) -0.0933(5) 0.7434(3) 0.109(3) Uani 1 1 d . . . . .
C45B C 1.1147(4) 0.5778(5) 0.7499(2) 0.129(3) Uani 1 1 d D . . . .
H45C H 1.135209 0.543797 0.739296 0.155 Uiso 1 1 calc R U . . .
H45D H 1.138536 0.618788 0.738374 0.155 Uiso 1 1 calc R U . . .
C46B C 1.0439(5) 0.5631(7) 0.7322(3) 0.173(4) Uani 1 1 d D . . . .
H46B H 1.018244 0.523755 0.745360 0.208 Uiso 1 1 calc R U . . .
C47B C 1.0485(7) 0.5485(10) 0.6857(3) 0.227(7) Uani 1 1 d D . . . .
H47C H 1.075768 0.586791 0.672954 0.273 Uiso 1 1 calc R U . . .
H47D H 1.070522 0.512891 0.682225 0.273 Uiso 1 1 calc R U . . .
C48B C 0.9838(8) 0.5306(12) 0.6627(4) 0.273(10) Uani 1 1 d D . . . .
H48C H 0.955323 0.558210 0.672448 0.328 Uiso 1 1 calc R U . . .
H48D H 0.962059 0.485261 0.667430 0.328 Uiso 1 1 calc R U . . .
C49B C 0.9974(8) 0.5404(14) 0.6153(4) 0.303(12) Uani 1 1 d D U . . .
H49C H 1.011130 0.586863 0.609970 0.364 Uiso 1 1 calc R U . . .
H49D H 1.032886 0.520068 0.607205 0.364 Uiso 1 1 calc R U . . .
C50B C 0.9358(9) 0.5103(12) 0.5900(5) 0.300 Uiso 1 1 d D U . . .
H50C H 0.928409 0.462894 0.589657 0.360 Uiso 1 1 calc R U . . .
H50D H 0.940446 0.524418 0.560998 0.360 Uiso 1 1 calc R U . . .
C51B C 0.8776(9) 0.5304(15) 0.6093(6) 0.300 Uiso 1 1 d D U . . .
H51C H 0.891829 0.573572 0.622891 0.360 Uiso 1 1 calc R U . . .
H51D H 0.858027 0.499573 0.630397 0.360 Uiso 1 1 calc R U . . .
C52B C 0.8272(9) 0.5313(14) 0.5736(8) 0.300 Uiso 1 1 d D U . . .
H52D H 0.789393 0.544096 0.585015 0.450 Uiso 1 1 calc R U . . .
H52E H 0.846978 0.562119 0.552937 0.450 Uiso 1 1 calc R U . . .
H52F H 0.813308 0.488412 0.560414 0.450 Uiso 1 1 calc R U . . .
C53B C 1.0155(7) 0.6203(8) 0.7447(4) 0.211(6) Uani 1 1 d D . . . .
H53C H 1.050968 0.659664 0.747993 0.254 Uiso 1 1 calc R U . . .
H53D H 0.984931 0.627256 0.722560 0.254 Uiso 1 1 calc R U . . .
C54B C 0.9802(9) 0.6075(9) 0.7853(4) 0.211(7) Uani 1 1 d D . . . .
H54C H 1.011122 0.622526 0.809010 0.253 Uiso 1 1 calc R U . . .
H54D H 0.962164 0.560823 0.787652 0.253 Uiso 1 1 calc R U . . .
C55B C 0.9246(8) 0.6431(11) 0.7867(5) 0.234(8) Uani 1 1 d D . . . .
H55C H 0.940232 0.687823 0.777699 0.281 Uiso 1 1 calc R U . . .
H55D H 0.888046 0.621103 0.767901 0.281 Uiso 1 1 calc R U . . .
C56B C 0.9026(8) 0.6427(13) 0.8318(5) 0.300 Uiso 1 1 d D U . . .
H56C H 0.933166 0.676479 0.848652 0.360 Uiso 1 1 calc R U . . .
H56D H 0.902372 0.600654 0.843894 0.360 Uiso 1 1 calc R U . . .
C57B C 0.8332(7) 0.6551(11) 0.8327(5) 0.300 Uiso 1 1 d D U . . .
H57C H 0.835242 0.700040 0.841755 0.360 Uiso 1 1 calc R U . . .
H57D H 0.812004 0.647281 0.804682 0.360 Uiso 1 1 calc R U . . .
C58B C 0.7948(9) 0.6083(9) 0.8636(8) 0.300 Uiso 1 1 d D U . . .
H58C H 0.771343 0.568411 0.848583 0.360 Uiso 1 1 calc R U . . .
H58D H 0.825318 0.596783 0.884207 0.360 Uiso 1 1 calc R U . . .
C59B C 0.7461(8) 0.6388(8) 0.8862(5) 0.300 Uiso 1 1 d D U . . .
H59C H 0.720132 0.607398 0.904895 0.360 Uiso 1 1 calc R U . . .
H59D H 0.769751 0.676438 0.903397 0.360 Uiso 1 1 calc R U . . .
C60B C 0.7011(11) 0.6599(12) 0.8545(8) 0.300 Uiso 1 1 d D U . . .
H60D H 0.670081 0.679400 0.869127 0.450 Uiso 1 1 calc R U . . .
H60E H 0.726952 0.691375 0.836305 0.450 Uiso 1 1 calc R U . . .
H60F H 0.677439 0.622483 0.837800 0.450 Uiso 1 1 calc R U . . .
C61B C 1.2338(4) 0.8714(4) 0.8470(2) 0.104(2) Uani 1 1 d D . . . .
H61C H 1.221321 0.906225 0.831678 0.124 Uiso 1 1 calc R U . . .
H61D H 1.281699 0.883327 0.851036 0.124 Uiso 1 1 calc R U . . .
C62B C 1.2049(7) 0.8693(5) 0.8885(3) 0.162(4) Uani 1 1 d D U . . .
H62C H 1.228937 0.847052 0.907620 0.194 Uiso 1 1 calc R U . . .
H62D H 1.159329 0.843944 0.886238 0.194 Uiso 1 1 calc R U . . .
C63B C 1.2060(6) 0.9360(6) 0.9072(4) 0.205(6) Uani 1 1 d D U . . .
H63C H 1.175679 0.955748 0.891242 0.246 Uiso 1 1 calc R U . . .
H63D H 1.192019 0.932434 0.936356 0.246 Uiso 1 1 calc R U . . .
C64B C 1.2750(8) 0.9778(7) 0.9056(7) 0.289(9) Uani 1 1 d D U . . .
H64C H 1.276481 1.021891 0.916200 0.347 Uiso 1 1 calc R U . . .
H64D H 1.289991 0.979998 0.876671 0.347 Uiso 1 1 calc R U . . .
C65B C 1.3191(6) 0.9459(9) 0.9336(10) 0.357(13) Uani 1 1 d D U . . .
H65C H 1.295818 0.927401 0.958338 0.428 Uiso 1 1 calc R U . . .
H65D H 1.333184 0.911422 0.917833 0.428 Uiso 1 1 calc R U . . .
C66B C 1.3782(5) 1.0016(9) 0.9463(5) 0.380(15) Uani 1 1 d D U . . .
H66C H 1.377052 1.040331 0.930518 0.456 Uiso 1 1 calc R U . . .
H66D H 1.377820 1.012401 0.976359 0.456 Uiso 1 1 calc R U . . .
C67B C 1.4397(5) 0.9773(8) 0.9360(5) 0.300 Uiso 1 1 d D U . . .
H67C H 1.444248 0.942679 0.954739 0.360 Uiso 1 1 calc R U . . .
H67D H 1.436877 0.960419 0.906933 0.360 Uiso 1 1 calc R U . . .
C68B C 1.4975(4) 1.0350(7) 0.9422(5) 0.300 Uiso 1 1 d D U . . .
H68C H 1.485178 1.068081 0.960214 0.360 Uiso 1 1 calc R U . . .
H68D H 1.509894 1.053978 0.915002 0.360 Uiso 1 1 calc R U . . .
C69B C 1.5553(4) 1.0144(6) 0.9622(3) 0.300 Uiso 1 1 d D U . . .
H69C H 1.542372 0.993019 0.988602 0.360 Uiso 1 1 calc R U . . .
H69D H 1.569744 0.983522 0.943378 0.360 Uiso 1 1 calc R U . . .
C70B C 1.6106(6) 1.0736(7) 0.9705(5) 0.300 Uiso 1 1 d D U . . .
H70C H 1.649667 1.060323 0.980739 0.360 Uiso 1 1 calc R U . . .
H70D H 1.598010 1.101459 0.992292 0.360 Uiso 1 1 calc R U . . .
C71B C 1.6263(5) 1.1114(5) 0.9308(3) 0.300 Uiso 1 1 d D U . . .
H71D H 1.661920 1.149282 0.936749 0.450 Uiso 1 1 calc R U . . .
H71E H 1.639392 1.084073 0.909353 0.450 Uiso 1 1 calc R U . . .
H71F H 1.587809 1.125149 0.920891 0.450 Uiso 1 1 calc DR U . . .
C72B C 1.1045(3) 0.4211(4) 0.7609(2) 0.100(2) Uani 1 1 d D U . . .
H72C H 1.099156 0.457729 0.744252 0.121 Uiso 1 1 calc R U . . .
H72D H 1.081090 0.381488 0.745518 0.121 Uiso 1 1 calc R U . . .
C73B C 1.1757(4) 0.4211(8) 0.7616(3) 0.197(6) Uani 1 1 d D . . . .
H73B H 1.192404 0.468383 0.766971 0.237 Uiso 1 1 calc R U . . .
C74B C 1.1995(5) 0.4007(9) 0.8014(4) 0.207(7) Uani 1 1 d D . . . .
H74C H 1.186764 0.426914 0.824100 0.249 Uiso 1 1 calc R U . . .
H74D H 1.176165 0.355554 0.805341 0.249 Uiso 1 1 calc R U . . .
C75B C 1.2699(5) 0.4047(9) 0.8067(5) 0.241(7) Uani 1 1 d D . . . .
H75C H 1.293236 0.450490 0.809726 0.290 Uiso 1 1 calc R U . . .
H75D H 1.285348 0.386598 0.781331 0.290 Uiso 1 1 calc R U . . .
C76B C 1.2866(8) 0.3692(13) 0.8443(9) 0.356(18) Uani 1 1 d D . . . .
H76C H 1.302363 0.400509 0.867568 0.427 Uiso 1 1 calc R U . . .
H76D H 1.322281 0.348413 0.837234 0.427 Uiso 1 1 calc R U . . .
C77B C 1.2284(9) 0.3181(11) 0.8583(6) 0.338(14) Uani 1 1 d D . . . .
H77C H 1.193255 0.338668 0.866647 0.405 Uiso 1 1 calc R U . . .
H77D H 1.211683 0.287130 0.835012 0.405 Uiso 1 1 calc R U . . .
C78B C 1.2487(9) 0.2826(12) 0.8950(7) 0.393(18) Uani 1 1 d D U . . .
H78C H 1.278425 0.313474 0.914143 0.472 Uiso 1 1 calc R U . . .
H78D H 1.272037 0.250540 0.884787 0.472 Uiso 1 1 calc R U . . .
C79B C 1.1885(10) 0.2488(12) 0.9182(6) 0.330(14) Uani 1 1 d D . . . .
H79D H 1.201752 0.226134 0.941657 0.495 Uiso 1 1 calc R U . . .
H79E H 1.165740 0.280711 0.928515 0.495 Uiso 1 1 calc R U . . .
H79F H 1.159366 0.217910 0.899220 0.495 Uiso 1 1 calc R U . . .
C80B C 1.2004(6) 0.4192(8) 0.7175(4) 0.188(5) Uani 1 1 d D U . . .
H80C H 1.247786 0.422655 0.718971 0.226 Uiso 1 1 calc R U . . .
H80D H 1.192771 0.456686 0.702635 0.226 Uiso 1 1 calc R U . . .
C81B C 1.1673(9) 0.3577(8) 0.6929(4) 0.209(6) Uani 1 1 d D U . . .
H81C H 1.119644 0.353142 0.691622 0.251 Uiso 1 1 calc R U . . .
H81D H 1.176282 0.319846 0.706674 0.251 Uiso 1 1 calc R U . . .
C82B C 1.1940(10) 0.3620(7) 0.6489(5) 0.239(7) Uani 1 1 d D U . . .
H82C H 1.241575 0.379687 0.650370 0.286 Uiso 1 1 calc R U . . .
H82D H 1.174172 0.391332 0.632508 0.286 Uiso 1 1 calc R U . . .
C83B C 1.1787(9) 0.2952(9) 0.6272(5) 0.256(9) Uani 1 1 d D U . . .
H83C H 1.141083 0.266804 0.640190 0.307 Uiso 1 1 calc R U . . .
H83D H 1.167544 0.298618 0.597463 0.307 Uiso 1 1 calc R U . . .
C84B C 1.2387(10) 0.2669(11) 0.6315(7) 0.300 Uiso 1 1 d D U . . .
H84C H 1.245395 0.256672 0.660805 0.360 Uiso 1 1 calc R U . . .
H84D H 1.277788 0.298573 0.622863 0.360 Uiso 1 1 calc R U . . .
C85B C 1.2278(9) 0.2049(9) 0.6034(9) 0.300 Uiso 1 1 d D U . . .
H85C H 1.204529 0.167233 0.618656 0.360 Uiso 1 1 calc R U . . .
H85D H 1.201697 0.208931 0.578158 0.360 Uiso 1 1 calc R U . . .
C86B C 1.2962(9) 0.1971(11) 0.5915(9) 0.300 Uiso 1 1 d D U . . .
H86C H 1.314361 0.228025 0.570144 0.360 Uiso 1 1 calc R U . . .
H86D H 1.325950 0.205345 0.616275 0.360 Uiso 1 1 calc R U . . .
C87B C 1.2889(11) 0.1278(11) 0.5746(9) 0.300 Uiso 1 1 d D U . . .
H87D H 1.331556 0.121625 0.566833 0.450 Uiso 1 1 calc R U . . .
H87E H 1.271063 0.097567 0.596018 0.450 Uiso 1 1 calc R U . . .
H87F H 1.259517 0.120162 0.550059 0.450 Uiso 1 1 calc R U . . .
C88B C 0.9505(3) 0.1525(3) 0.8655(2) 0.0857(17) Uani 1 1 d D . . . .
H88C H 0.917401 0.117824 0.851183 0.103 Uiso 1 1 calc R U . . .
H88D H 0.927996 0.174025 0.886115 0.103 Uiso 1 1 calc R U . . .
C89B C 0.9997(4) 0.1225(5) 0.8887(3) 0.111(3) Uani 1 1 d D . . . .
H89C H 1.020159 0.098507 0.868348 0.133 Uiso 1 1 calc R U . . .
H89D H 1.034363 0.157275 0.901595 0.133 Uiso 1 1 calc R U . . .
C90B C 0.9693(5) 0.0775(5) 0.9220(3) 0.139(4) Uani 1 1 d D . . . .
H90C H 0.927722 0.050051 0.910922 0.167 Uiso 1 1 calc R U . . .
H90D H 0.959331 0.103264 0.945925 0.167 Uiso 1 1 calc R U . . .
C91B C 1.0124(6) 0.0349(6) 0.9372(4) 0.185(5) Uani 1 1 d D . . . .
H91C H 1.018372 0.005998 0.913865 0.222 Uiso 1 1 calc R U . . .
H91D H 0.989878 0.007787 0.959294 0.222 Uiso 1 1 calc R U . . .
C92B C 1.0790(6) 0.0714(7) 0.9540(6) 0.208(7) Uani 1 1 d D . . . .
H92C H 1.073945 0.102005 0.976570 0.249 Uiso 1 1 calc R U . . .
H92D H 1.103632 0.096073 0.931640 0.249 Uiso 1 1 calc R U . . .
C93B C 1.1168(7) 0.0231(8) 0.9710(6) 0.248(9) Uani 1 1 d D . . . .
H93C H 1.099677 0.008003 0.998300 0.297 Uiso 1 1 calc R U . . .
H93D H 1.110459 -0.014637 0.951667 0.297 Uiso 1 1 calc R U . . .
C94B C 1.1898(6) 0.0555(9) 0.9760(6) 0.257(9) Uani 1 1 d D . . . .
H94C H 1.214488 0.022651 0.981849 0.309 Uiso 1 1 calc R U . . .
H94D H 1.205444 0.076058 0.949767 0.309 Uiso 1 1 calc R U . . .
C95B C 1.2011(8) 0.1054(13) 1.0111(8) 0.314(14) Uani 1 1 d D . . . .
H95C H 1.185633 0.084405 1.037219 0.377 Uiso 1 1 calc R U . . .
H95D H 1.175474 0.137465 1.005320 0.377 Uiso 1 1 calc R U . . .
C96B C 1.2730(8) 0.1399(10) 1.0170(7) 0.256(9) Uani 1 1 d D . . . .
H96C H 1.291623 0.153668 0.989859 0.307 Uiso 1 1 calc R U . . .
H96D H 1.297781 0.110737 1.029240 0.307 Uiso 1 1 calc R U . . .
C97B C 1.2768(9) 0.1995(9) 1.0467(7) 0.258(10) Uani 1 1 d D . . . .
H97C H 1.259259 0.232223 1.032151 0.309 Uiso 1 1 calc R U . . .
H97D H 1.250329 0.186581 1.071343 0.309 Uiso 1 1 calc R U . . .
C98B C 1.3470(10) 0.2275(9) 1.0602(8) 0.296(13) Uani 1 1 d D . . . .
H98D H 1.349584 0.264969 1.078860 0.444 Uiso 1 1 calc R U . . .
H98E H 1.363991 0.195078 1.074795 0.444 Uiso 1 1 calc R U . . .
H98F H 1.372898 0.240601 1.035705 0.444 Uiso 1 1 calc R U . . .
Br1C Br 1.15997(9) 0.65295(6) 0.46967(5) 0.1541(5) Uani 1 1 d . . . . .
Br2C Br 1.20776(8) 0.67486(6) 0.37027(4) 0.1419(4) Uani 1 1 d . . . . .
S1C S 1.14801(14) 0.74315(13) 0.55660(7) 0.1138(7) Uani 1 1 d . . . . .
S2C S 1.17446(12) 0.93338(13) 0.60184(7) 0.1083(7) Uani 1 1 d . . . . .
S3C S 1.28190(12) 0.79721(14) 0.30892(7) 0.1092(7) Uani 1 1 d . . . . .
S4C S 1.34913(9) 0.99729(14) 0.30892(6) 0.1071(7) Uani 1 1 d . . . . .
F1C F 1.1975(6) 1.2165(6) 0.7712(5) 0.237(5) Uani 1 1 d . U . . .
F2C F 1.1503(5) 1.1585(7) 0.8346(4) 0.253(6) Uani 1 1 d . U . . .
F3C F 1.4600(5) 1.3530(6) 0.2291(4) 0.220(5) Uani 1 1 d . . . . .
F4C F 1.4935(5) 1.3290(7) 0.1525(4) 0.251(6) Uani 1 1 d . . . . .
O1C O 1.1827(5) 1.0359(5) 0.6564(3) 0.175(4) Uani 1 1 d . . . . .
O2C O 1.3927(4) 1.1191(5) 0.2848(3) 0.149(3) Uani 1 1 d . . . . .
N1C N 1.2160(3) 0.8955(3) 0.4949(2) 0.0913(16) Uani 1 1 d . . . . .
N2C N 1.2794(3) 0.9138(3) 0.40095(19) 0.0905(16) Uani 1 1 d . . . . .
N3C N 1.0625(7) 0.7841(6) 0.7609(4) 0.172(5) Uani 1 1 d D U . . .
N4C N 1.0714(10) 0.9304(8) 0.8526(4) 0.255(8) Uani 1 1 d D U . . .
N5C N 1.4228(6) 0.9588(5) 0.1337(3) 0.172(5) Uani 1 1 d D U . . .
N6C N 1.4822(7) 1.1370(6) 0.0773(3) 0.196(6) Uani 1 1 d D . . . .
C1C C 1.2229(4) 0.8520(4) 0.4633(2) 0.093(2) Uani 1 1 d . . . . .
C2C C 1.1991(4) 0.7879(4) 0.4760(3) 0.097(2) Uani 1 1 d . . . . .
C3C C 1.1955(5) 0.7343(5) 0.4495(3) 0.105(2) Uani 1 1 d . . . . .
C4C C 1.2160(5) 0.7459(5) 0.4093(3) 0.110(3) Uani 1 1 d . . . . .
C5C C 1.2415(4) 0.8054(5) 0.3964(3) 0.099(2) Uani 1 1 d . . . . .
C6C C 1.2490(4) 0.8619(4) 0.4223(2) 0.0925(19) Uani 1 1 d . . . . .
C7C C 1.1812(4) 0.7936(4) 0.5170(3) 0.099(2) Uani 1 1 d . . . . .
C8C C 1.1896(4) 0.8558(4) 0.5271(2) 0.0910(19) Uani 1 1 d . . . . .
C9C C 1.1713(4) 0.8684(5) 0.5697(2) 0.100(2) Uani 1 1 d . . . . .
C10C C 1.1488(4) 0.8118(5) 0.5884(3) 0.101(2) Uani 1 1 d . . . . .
C11C C 1.1309(5) 0.8167(6) 0.6289(3) 0.110(3) Uani 1 1 d . . . . .
C12C C 1.1426(5) 0.8800(6) 0.6411(3) 0.113(3) Uani 1 1 d . U . . .
C13C C 1.1311(5) 0.9005(6) 0.6825(3) 0.126(3) Uani 1 1 d . U . . .
H13C H 1.114791 0.862469 0.697129 0.151 Uiso 1 1 calc R U . . .
C14C C 1.1330(5) 0.9453(6) 0.7074(3) 0.129(3) Uani 1 1 d D U . . .
C15C C 1.1597(5) 1.0104(5) 0.6932(3) 0.118(3) Uani 1 1 d D U . . .
C16C C 1.1602(5) 1.0577(5) 0.7285(3) 0.137(4) Uani 1 1 d D U . . .
C17C C 1.1824(6) 1.1228(6) 0.7269(4) 0.150(4) Uani 1 1 d D U . . .
H17C H 1.199233 1.143067 0.702282 0.181 Uiso 1 1 calc R U . . .
C18C C 1.1788(8) 1.1579(8) 0.7642(4) 0.173(5) Uani 1 1 d D U . . .
C19C C 1.1542(7) 1.1213(6) 0.7966(5) 0.156(4) Uani 1 1 d D U . . .
C20C C 1.1322(7) 1.0566(6) 0.7989(4) 0.166(5) Uani 1 1 d D U . . .
H20C H 1.115755 1.036321 0.823576 0.199 Uiso 1 1 calc R U . . .
C21C C 1.1358(5) 1.0222(5) 0.7617(4) 0.140(4) Uani 1 1 d D U . . .
C22C C 1.1161(5) 0.9530(5) 0.7528(3) 0.133(3) Uani 1 1 d D U . . .
C23C C 1.0922(4) 0.9030(5) 0.7763(3) 0.116(3) Uani 1 1 d D U . . .
C24C C 1.0779(5) 0.8378(5) 0.7668(3) 0.119(4) Uani 1 1 d D . . . .
C25C C 1.0785(8) 0.9115(6) 0.8193(3) 0.169(5) Uani 1 1 d D U . . .
C26C C 1.2694(4) 0.8284(5) 0.3579(2) 0.102(2) Uani 1 1 d . . . . .
C27C C 1.2915(3) 0.8936(4) 0.3616(2) 0.0893(19) Uani 1 1 d . . . . .
C28C C 1.3184(3) 0.9219(5) 0.3254(3) 0.100(2) Uani 1 1 d . . . . .
C29C C 1.3158(4) 0.8739(6) 0.2927(3) 0.109(3) Uani 1 1 d . . . . .
C30C C 1.3419(4) 0.9032(6) 0.2559(3) 0.106(2) Uani 1 1 d . U . . .
C31C C 1.3589(4) 0.9688(6) 0.2579(3) 0.107(2) Uani 1 1 d . U . . .
C32C C 1.3831(4) 1.0077(5) 0.2257(3) 0.114(3) Uani 1 1 d . U . . .
H32C H 1.385221 0.982225 0.201353 0.137 Uiso 1 1 calc R U . . .
C33C C 1.4043(4) 1.0696(6) 0.2180(3) 0.112(3) Uani 1 1 d . U . . .
C34C C 1.4050(5) 1.1206(6) 0.2476(4) 0.123(3) Uani 1 1 d . U . . .
C35C C 1.4260(3) 1.1819(4) 0.2273(2) 0.122(3) Uani 1 1 d G U . . .
C36C C 1.4320(4) 1.2436(5) 0.2440(2) 0.147(4) Uani 1 1 d G U . . .
H36C H 1.421075 1.249607 0.272000 0.176 Uiso 1 1 calc R U . . .
C37C C 1.4540(5) 1.2965(4) 0.2196(3) 0.163(5) Uani 1 1 d G U . . .
C38C C 1.4700(5) 1.2877(4) 0.1786(3) 0.187(6) Uani 1 1 d G U . . .
C39C C 1.4640(4) 1.2261(4) 0.1619(2) 0.135(3) Uani 1 1 d G U . . .
H39C H 1.474915 1.220073 0.133859 0.161 Uiso 1 1 calc R U . . .
C40C C 1.4420(3) 1.1732(3) 0.1862(2) 0.124(3) Uani 1 1 d G U . . .
C41C C 1.4294(4) 1.1046(6) 0.1792(3) 0.119(3) Uani 1 1 d D U . . .
C42C C 1.4404(5) 1.0762(5) 0.1427(3) 0.130(3) Uani 1 1 d D U . . .
C43C C 1.4260(6) 1.0107(5) 0.1354(3) 0.138(4) Uani 1 1 d D U . . .
C44C C 1.4615(7) 1.1055(5) 0.1048(3) 0.160(5) Uani 1 1 d D U . . .
C45C C 1.2078(4) 0.9601(4) 0.4922(2) 0.101(2) Uani 1 1 d D . . . .
H45E H 1.250465 0.988675 0.486415 0.121 Uiso 1 1 calc R U . . .
H45F H 1.194648 0.973653 0.519666 0.121 Uiso 1 1 calc R U . . .
C46C C 1.1586(3) 0.9707(3) 0.4595(2) 0.113(2) Uani 1 1 d D . . . .
H46C H 1.178855 0.967615 0.432045 0.135 Uiso 1 1 calc R U . . .
C47C C 1.1473(4) 1.0387(3) 0.4631(3) 0.116(2) Uani 1 1 d D . . . .
H47E H 1.110744 1.041390 0.444069 0.139 Uiso 1 1 calc R U . . .
H47F H 1.134381 1.046541 0.491813 0.139 Uiso 1 1 calc R U . . .
C48C C 1.2061(5) 1.0909(4) 0.4531(4) 0.140(3) Uani 1 1 d D . . . .
H48E H 1.220714 1.082277 0.424947 0.167 Uiso 1 1 calc R U . . .
H48F H 1.241945 1.090636 0.473250 0.167 Uiso 1 1 calc R U . . .
C49C C 1.1899(6) 1.1569(4) 0.4547(7) 0.198(7) Uani 1 1 d D . . . .
H49E H 1.164941 1.161213 0.479837 0.238 Uiso 1 1 calc R U . . .
H49F H 1.162878 1.161470 0.429992 0.238 Uiso 1 1 calc R U . . .
C50C C 1.2533(7) 1.2095(5) 0.4558(7) 0.223(7) Uani 1 1 d D U . . .
H50E H 1.275318 1.211438 0.483381 0.268 Uiso 1 1 calc R U . . .
H50F H 1.282741 1.199277 0.434549 0.268 Uiso 1 1 calc R U . . .
C51C C 1.2381(9) 1.2743(6) 0.4471(6) 0.300 Uiso 1 1 d D U . . .
H51E H 1.200888 1.268059 0.427043 0.360 Uiso 1 1 calc R U . . .
H51F H 1.276127 1.302830 0.434625 0.360 Uiso 1 1 calc R U . . .
C52C C 1.2218(9) 1.3057(10) 0.4874(7) 0.300 Uiso 1 1 d D U . . .
H52G H 1.212197 1.347134 0.481432 0.450 Uiso 1 1 calc R U . . .
H52H H 1.183806 1.277642 0.499533 0.450 Uiso 1 1 calc R U . . .
H52I H 1.258915 1.312352 0.507102 0.450 Uiso 1 1 calc R U . . .
C53C C 1.0964(3) 0.9182(4) 0.4585(2) 0.105(2) Uani 1 1 d D . . . .
H53E H 1.071569 0.921600 0.432550 0.126 Uiso 1 1 calc R U . . .
H53F H 1.108059 0.876149 0.457252 0.126 Uiso 1 1 calc R U . . .
C54C C 1.0526(4) 0.9189(4) 0.4944(3) 0.118(3) Uani 1 1 d D . . . .
H54E H 1.038619 0.959852 0.495177 0.141 Uiso 1 1 calc R U . . .
H54F H 1.077073 0.916592 0.520678 0.141 Uiso 1 1 calc R U . . .
C55C C 0.9927(4) 0.8629(4) 0.4914(3) 0.131(3) Uani 1 1 d D . . . .
H55E H 0.960094 0.871335 0.511027 0.157 Uiso 1 1 calc R U . . .
H55F H 0.973185 0.860104 0.462959 0.157 Uiso 1 1 calc R U . . .
C56C C 1.0084(5) 0.7994(4) 0.5011(5) 0.153(4) Uani 1 1 d D . . . .
H56E H 1.023720 0.800344 0.530442 0.183 Uiso 1 1 calc R U . . .
H56F H 1.043643 0.792416 0.483200 0.183 Uiso 1 1 calc R U . . .
C57C C 0.9482(6) 0.7442(5) 0.4937(7) 0.233(10) Uani 1 1 d D . . . .
H57E H 0.915130 0.747756 0.514316 0.280 Uiso 1 1 calc R U . . .
H57F H 0.929256 0.746752 0.465607 0.280 Uiso 1 1 calc R U . . .
C58C C 0.9668(10) 0.6800(5) 0.4977(6) 0.238(8) Uani 1 1 d D U . . .
H58E H 0.927384 0.645134 0.500969 0.286 Uiso 1 1 calc R U . . .
H58F H 0.995825 0.681369 0.522442 0.286 Uiso 1 1 calc R U . . .
C59C C 1.0020(9) 0.6673(10) 0.4577(8) 0.300 Uiso 1 1 d D U . . .
H59E H 1.027540 0.708315 0.447231 0.360 Uiso 1 1 calc R U . . .
H59F H 1.032125 0.639433 0.463779 0.360 Uiso 1 1 calc R U . . .
C60C C 0.9499(13) 0.6340(14) 0.4249(6) 0.300 Uiso 1 1 d D U . . .
H60G H 0.971007 0.625499 0.399313 0.450 Uiso 1 1 calc R U . . .
H60H H 0.925080 0.593414 0.435558 0.450 Uiso 1 1 calc R U . . .
H60I H 0.920512 0.662039 0.419072 0.450 Uiso 1 1 calc R U . . .
C61C C 1.0997(5) 0.7614(7) 0.6553(4) 0.142(4) Uani 1 1 d D U . . .
H61E H 1.121364 0.766425 0.683206 0.170 Uiso 1 1 calc R U . . .
H61F H 1.104371 0.720472 0.642319 0.170 Uiso 1 1 calc R U . . .
C62C C 1.0272(5) 0.7605(10) 0.6594(5) 0.201(6) Uani 1 1 d D U . . .
H62E H 1.010417 0.731299 0.682073 0.241 Uiso 1 1 calc R U . . .
H62F H 1.024382 0.804108 0.668725 0.241 Uiso 1 1 calc R U . . .
C63C C 0.9813(7) 0.7408(10) 0.6221(5) 0.224(7) Uani 1 1 d D U . . .
H63E H 0.981006 0.696107 0.613236 0.269 Uiso 1 1 calc R U . . .
H63F H 0.997295 0.768901 0.598783 0.269 Uiso 1 1 calc R U . . .
C64C C 0.9125(5) 0.7452(10) 0.6315(5) 0.225(8) Uani 1 1 d D . . . .
H64E H 0.912747 0.790444 0.638576 0.270 Uiso 1 1 calc R U . . .
H64F H 0.884656 0.732114 0.606207 0.270 Uiso 1 1 calc R U . . .
C65C C 0.8832(7) 0.7037(10) 0.6670(7) 0.242(9) Uani 1 1 d D . . . .
H65E H 0.913111 0.712229 0.691632 0.290 Uiso 1 1 calc R U . . .
H65F H 0.875876 0.657646 0.658664 0.290 Uiso 1 1 calc R U . . .
C66C C 0.8178(8) 0.7201(9) 0.6774(8) 0.300 Uiso 1 1 d D U . . .
H66E H 0.825958 0.760142 0.694849 0.360 Uiso 1 1 calc R U . . .
H66F H 0.794778 0.727103 0.651466 0.360 Uiso 1 1 calc R U . . .
C67C C 0.7756(7) 0.6644(11) 0.7009(8) 0.300 Uiso 1 1 d D U . . .
H67E H 0.778403 0.622688 0.688061 0.360 Uiso 1 1 calc R U . . .
H67F H 0.790785 0.665999 0.730290 0.360 Uiso 1 1 calc R U . . .
C68C C 0.7051(7) 0.6716(8) 0.6983(7) 0.300 Uiso 1 1 d D U . . .
H68E H 0.703668 0.714779 0.709417 0.360 Uiso 1 1 calc R U . . .
H68F H 0.690141 0.668322 0.668836 0.360 Uiso 1 1 calc R U . . .
C69C C 0.6595(7) 0.6216(8) 0.7223(6) 0.300 Uiso 1 1 d D U . . .
H69E H 0.633828 0.588724 0.702432 0.360 Uiso 1 1 calc R U . . .
H69F H 0.628893 0.642122 0.737073 0.360 Uiso 1 1 calc R U . . .
C70C C 0.6945(7) 0.5888(10) 0.7536(6) 0.300 Uiso 1 1 d D U . . .
H70E H 0.722576 0.621307 0.772606 0.360 Uiso 1 1 calc R U . . .
H70F H 0.722263 0.564549 0.738983 0.360 Uiso 1 1 calc R U . . .
C71C C 0.6428(10) 0.5424(10) 0.7787(5) 0.300 Uiso 1 1 d D U . . .
H71G H 0.664621 0.520802 0.799036 0.450 Uiso 1 1 calc R U . . .
H71H H 0.615731 0.566778 0.793141 0.450 Uiso 1 1 calc R U . . .
H71I H 0.615419 0.510205 0.759628 0.450 Uiso 1 1 calc R U . . .
C72C C 1.3225(4) 0.9749(5) 0.4167(2) 0.112(3) Uani 1 1 d D . . . .
H72E H 1.295216 1.001453 0.429475 0.134 Uiso 1 1 calc R U . . .
H72F H 1.343770 0.998187 0.392743 0.134 Uiso 1 1 calc R U . . .
C73C C 1.3750(4) 0.9690(4) 0.4484(3) 0.134(3) Uani 1 1 d D . . . .
H73C H 1.352354 0.957296 0.475018 0.160 Uiso 1 1 calc R U . . .
C74C C 1.4078(4) 0.9144(5) 0.4376(3) 0.138(3) Uani 1 1 d D . . . .
H74E H 1.431487 0.905033 0.462628 0.166 Uiso 1 1 calc R U . . .
H74F H 1.373760 0.875290 0.429872 0.166 Uiso 1 1 calc R U . . .
C75C C 1.4548(6) 0.9284(6) 0.4025(4) 0.174(5) Uani 1 1 d D . . . .
H75E H 1.487022 0.969316 0.408893 0.208 Uiso 1 1 calc R U . . .
H75F H 1.430712 0.933646 0.376571 0.208 Uiso 1 1 calc R U . . .
C76C C 1.4902(6) 0.8752(7) 0.3956(4) 0.182(5) Uani 1 1 d D . . . .
H76E H 1.524379 0.888955 0.375044 0.218 Uiso 1 1 calc R U . . .
H76F H 1.511657 0.867919 0.422017 0.218 Uiso 1 1 calc R U . . .
C77C C 1.4450(7) 0.8127(7) 0.3801(7) 0.224(8) Uani 1 1 d D . . . .
H77E H 1.419494 0.820503 0.355449 0.269 Uiso 1 1 calc R U . . .
H77F H 1.414363 0.795412 0.402027 0.269 Uiso 1 1 calc R U . . .
C78C C 1.4851(10) 0.7637(10) 0.3685(11) 0.316(15) Uani 1 1 d D . . . .
H78E H 1.499982 0.745960 0.393995 0.379 Uiso 1 1 calc R U . . .
H78F H 1.523743 0.784934 0.353081 0.379 Uiso 1 1 calc R U . . .
C79C C 1.4418(13) 0.7092(8) 0.3412(7) 0.307(13) Uani 1 1 d D U . . .
H79G H 1.466659 0.677601 0.333557 0.460 Uiso 1 1 calc R U . . .
H79H H 1.403775 0.688221 0.356709 0.460 Uiso 1 1 calc R U . . .
H79I H 1.427460 0.727072 0.315924 0.460 Uiso 1 1 calc R U . . .
C80C C 1.4231(5) 1.0319(5) 0.4572(3) 0.140(3) Uani 1 1 d D . . . .
H80E H 1.447327 1.044784 0.431693 0.168 Uiso 1 1 calc R U . . .
H80F H 1.454779 1.025678 0.478887 0.168 Uiso 1 1 calc R U . . .
C81C C 1.3926(6) 1.0862(5) 0.4716(5) 0.171(4) Uani 1 1 d D . . . .
H81E H 1.368491 1.099918 0.448257 0.205 Uiso 1 1 calc R U . . .
H81F H 1.361964 1.071655 0.494102 0.205 Uiso 1 1 calc R U . . .
C82C C 1.4475(7) 1.1417(5) 0.4875(5) 0.247(9) Uani 1 1 d D . . . .
H82E H 1.454739 1.136192 0.517521 0.296 Uiso 1 1 calc R U . . .
H82F H 1.487599 1.138019 0.473382 0.296 Uiso 1 1 calc R U . . .
C83C C 1.4390(8) 1.2073(6) 0.4820(9) 0.321(13) Uani 1 1 d D U . . .
H83E H 1.414250 1.219055 0.505525 0.385 Uiso 1 1 calc R U . . .
H83F H 1.413039 1.207985 0.456149 0.385 Uiso 1 1 calc R U . . .
C84C C 1.5038(9) 1.2575(8) 0.4798(8) 0.300 Uiso 1 1 d D U . . .
H84E H 1.520426 1.256796 0.451359 0.360 Uiso 1 1 calc R U . . .
H84F H 1.496622 1.300763 0.485791 0.360 Uiso 1 1 calc R U . . .
C85C C 1.5541(8) 1.2445(8) 0.5107(5) 0.300 Uiso 1 1 d D U . . .
H85E H 1.541990 1.198995 0.518503 0.360 Uiso 1 1 calc R U . . .
H85F H 1.555205 1.271684 0.536134 0.360 Uiso 1 1 calc R U . . .
C86C C 1.6220(9) 1.2591(10) 0.4916(8) 0.300 Uiso 1 1 d D U . . .
H86E H 1.646383 1.227698 0.501103 0.360 Uiso 1 1 calc R U . . .
H86F H 1.617591 1.255422 0.460912 0.360 Uiso 1 1 calc R U . . .
C87C C 1.6590(8) 1.3275(10) 0.5052(7) 0.300 Uiso 1 1 d D U . . .
H87G H 1.702154 1.337029 0.493213 0.450 Uiso 1 1 calc R U . . .
H87H H 1.634824 1.358414 0.495548 0.450 Uiso 1 1 calc R U . . .
H87I H 1.663538 1.330766 0.535630 0.450 Uiso 1 1 calc R U . . .
C88C C 1.3472(5) 0.8651(4) 0.2160(3) 0.123(3) Uani 1 1 d D . . . .
H88E H 1.388226 0.886020 0.202862 0.148 Uiso 1 1 calc R U . . .
H88F H 1.311154 0.868890 0.196810 0.148 Uiso 1 1 calc R U . . .
C89C C 1.3456(5) 0.7940(4) 0.2194(2) 0.129(3) Uani 1 1 d D . . . .
H89E H 1.377640 0.788588 0.241056 0.154 Uiso 1 1 calc R U . . .
H89F H 1.302017 0.770708 0.227875 0.154 Uiso 1 1 calc R U . . .
C90C C 1.3612(5) 0.7654(4) 0.1784(3) 0.123(3) Uani 1 1 d D . . . .
H90E H 1.407700 0.782563 0.172822 0.148 Uiso 1 1 calc R U . . .
H90F H 1.335261 0.778645 0.155792 0.148 Uiso 1 1 calc R U . . .
C91C C 1.3469(5) 0.6922(4) 0.1784(2) 0.123(3) Uani 1 1 d D . . . .
H91E H 1.373157 0.678554 0.200667 0.147 Uiso 1 1 calc R U . . .
H91F H 1.300392 0.674637 0.183965 0.147 Uiso 1 1 calc R U . . .
C92C C 1.3628(5) 0.6664(4) 0.1367(3) 0.123(3) Uani 1 1 d D . . . .
H92E H 1.410209 0.680668 0.132859 0.147 Uiso 1 1 calc R U . . .
H92F H 1.340795 0.685228 0.114459 0.147 Uiso 1 1 calc R U . . .
C93C C 1.3428(5) 0.5935(4) 0.1316(3) 0.139(3) Uani 1 1 d D . . . .
H93E H 1.295802 0.578185 0.136329 0.166 Uiso 1 1 calc R U . . .
H93F H 1.366935 0.573852 0.152240 0.166 Uiso 1 1 calc R U . . .
C94C C 1.3580(6) 0.5736(4) 0.0873(3) 0.138(3) Uani 1 1 d D . . . .
H94E H 1.336988 0.596507 0.066871 0.165 Uiso 1 1 calc R U . . .
H94F H 1.405535 0.586273 0.083520 0.165 Uiso 1 1 calc R U . . .
C95C C 1.3340(7) 0.5012(4) 0.0792(3) 0.165(4) Uani 1 1 d D . . . .
H95E H 1.286116 0.488542 0.080858 0.198 Uiso 1 1 calc R U . . .
H95F H 1.352974 0.477828 0.100418 0.198 Uiso 1 1 calc R U . . .
C96C C 1.3545(7) 0.4837(5) 0.0354(4) 0.171(5) Uani 1 1 d D . . . .
H96E H 1.335727 0.507439 0.014344 0.205 Uiso 1 1 calc R U . . .
H96F H 1.402436 0.496590 0.033894 0.205 Uiso 1 1 calc R U . . .
C97C C 1.3311(10) 0.4115(6) 0.0262(5) 0.227(8) Uani 1 1 d D . . . .
H97E H 1.283151 0.398578 0.026991 0.273 Uiso 1 1 calc R U . . .
H97F H 1.349291 0.387541 0.047457 0.273 Uiso 1 1 calc R U . . .
C98C C 1.3536(11) 0.3957(9) -0.0172(5) 0.237(9) Uani 1 1 d D . . . .
H98G H 1.338829 0.349471 -0.023387 0.355 Uiso 1 1 calc R U . . .
H98H H 1.335220 0.419294 -0.038130 0.355 Uiso 1 1 calc R U . . .
H98I H 1.401171 0.408288 -0.017722 0.355 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
Br1A C3A 1.872(6) . ?
Br2A C4A 1.881(7) . ?
S1A C7A 1.745(6) . ?
S1A C10A 1.751(7) . ?
S2A C9A 1.706(7) . ?
S2A C12A 1.763(7) . ?
S3A C26A 1.747(7) . ?
S3A C29A 1.766(8) . ?
S4A C28A 1.718(7) . ?
S4A C31A 1.760(7) . ?
F1A C18A 1.358(9) . ?
F2A C19A 1.341(9) . ?
F3A C37A 1.356(15) . ?
F4A C38A 1.337(10) . ?
O1A C15A 1.213(8) . ?
O2A C34A 1.212(10) . ?
N1A C8A 1.376(8) . ?
N1A C1A 1.381(9) . ?
N1A C45A 1.454(8) . ?
N2A C27A 1.389(8) . ?
N2A C6A 1.399(8) . ?
N2A C72A 1.489(8) . ?
N3A C24A 1.127(12) . ?
N4A C25A 1.122(12) . ?
N5A C43A 1.147(18) . ?
N6A C44A 1.126(13) . ?
C1A C6A 1.416(9) . ?
C1A C2A 1.455(10) . ?
C2A C7A 1.388(9) . ?
C2A C3A 1.435(10) . ?
C3A C4A 1.353(9) . ?
C4A C5A 1.416(11) . ?
C5A C26A 1.399(9) . ?
C5A C6A 1.442(10) . ?
C7A C8A 1.397(10) . ?
C8A C9A 1.414(9) . ?
C9A C10A 1.379(9) . ?
C10A C11A 1.403(9) . ?
C11A C12A 1.388(10) . ?
C11A C61A 1.523(9) . ?
C12A C13A 1.408(9) . ?
C13A C14A 1.368(10) . ?
C14A C15A 1.467(10) . ?
C14A C22A 1.476(9) . ?
C15A C16A 1.457(10) . ?
C16A C17A 1.383(11) . ?
C16A C21A 1.407(10) . ?
C17A C18A 1.374(11) . ?
C18A C19A 1.385(11) . ?
C19A C20A 1.332(12) . ?
C20A C21A 1.407(10) . ?
C21A C22A 1.495(11) . ?
C22A C23A 1.339(11) . ?
C23A C24A 1.453(13) . ?
C23A C25A 1.462(10) . ?
C26A C27A 1.372(10) . ?
C27A C28A 1.403(9) . ?
C28A C29A 1.396(11) . ?
C29A C30A 1.378(9) . ?
C30A C31A 1.447(12) . ?
C30A C88A 1.516(11) . ?
C31A C32A 1.386(10) . ?
C32A C33A 1.326(12) . ?
C33A C41A 1.484(10) . ?
C33A C34A 1.491(13) . ?
C34A C35A 1.480(12) . ?
C35A C36A 1.367(15) . ?
C35A C40A 1.403(13) . ?
C36A C37A 1.382(14) . ?
C37A C38A 1.379(18) . ?
C38A C39A 1.291(15) . ?
C39A C40A 1.398(12) . ?
C40A C41A 1.505(14) . ?
C41A C42A 1.344(14) . ?
C42A C43A 1.447(19) . ?
C42A C44A 1.456(11) . ?
C45A C46A 1.519(7) . ?
C46A C47A 1.476(8) . ?
C46A C53A 1.517(7) . ?
C47A C48A 1.492(8) . ?
C48A C49A 1.490(8) . ?
C49A C50A 1.530(9) . ?
C50A C51A 1.553(10) . ?
C51A C52A 1.527(10) . ?
C53A C54A 1.522(8) . ?
C54A C55A 1.552(7) . ?
C55A C56A 1.527(8) . ?
C56A C57A 1.538(7) . ?
C57A C58A 1.517(8) . ?
C58A C59A 1.524(8) . ?
C59A C60A 1.543(9) . ?
C61A C62A 1.512(8) . ?
C62A C63A 1.504(9) . ?
C63A C64A 1.529(9) . ?
C64A C65A 1.507(9) . ?
C65A C66A 1.542(9) . ?
C66A C67A 1.532(9) . ?
C67A C68A 1.536(9) . ?
C68A C69A 1.539(9) . ?
C69A C70A 1.552(10) . ?
C70A C71A 1.542(10) . ?
C72A C73A 1.525(7) . ?
C73A C74A 1.514(7) . ?
C73A C80A 1.541(7) . ?
C74A C75A 1.513(8) . ?
C75A C76A 1.526(8) . ?
C76A C77A 1.518(8) . ?
C77A C78A 1.556(9) . ?
C78A C79A 1.530(9) . ?
C80A C81A 1.520(8) . ?
C81A C82A 1.537(9) . ?
C82A C83A 1.554(9) . ?
C83A C84A 1.509(10) . ?
C84A C85A 1.552(9) . ?
C85A C86A 1.522(10) . ?
C86A C87A 1.550(10) . ?
C88A C89A 1.530(8) . ?
C89A C90A 1.518(8) . ?
C90A C91A 1.546(9) . ?
C91A C92A 1.526(10) . ?
C92A C93A 1.538(10) . ?
C93A C94A 1.552(10) . ?
C94A C95A 1.539(10) . ?
C95A C96A 1.547(10) . ?
C96A C97A 1.544(10) . ?
C97A C98A 1.535(10) . ?
Br1B C3B 1.887(6) . ?
Br2B C4B 1.875(6) . ?
S1B C7B 1.746(7) . ?
S1B C10B 1.752(6) . ?
S2B C9B 1.733(6) . ?
S2B C12B 1.749(9) . ?
S3B C26B 1.709(6) . ?
S3B C29B 1.764(6) . ?
S4B C28B 1.704(6) . ?
S4B C31B 1.767(7) . ?
F1B C18B 1.315(15) . ?
F2B C19B 1.370(11) . ?
F3B C37B 1.351(11) . ?
F4B C38B 1.366(10) . ?
O1B C15B 1.220(12) . ?
O2B C34B 1.190(9) . ?
N1B C8B 1.352(9) . ?
N1B C1B 1.396(8) . ?
N1B C45B 1.447(8) . ?
N2B C27B 1.376(8) . ?
N2B C6B 1.408(8) . ?
N2B C72B 1.444(7) . ?
N3B C24B 1.113(13) . ?
N4B C25B 1.121(13) . ?
N5B C43B 1.082(12) . ?
N6B C44B 1.144(12) . ?
C1B C6B 1.394(10) . ?
C1B C2B 1.455(8) . ?
C2B C7B 1.386(9) . ?
C2B C3B 1.428(8) . ?
C3B C4B 1.338(9) . ?
C4B C5B 1.412(8) . ?
C5B C6B 1.439(8) . ?
C5B C26B 1.449(10) . ?
C7B C8B 1.401(8) . ?
C8B C9B 1.408(9) . ?
C9B C10B 1.394(10) . ?
C10B C11B 1.395(10) . ?
C11B C12B 1.437(10) . ?
C11B C61B 1.475(10) . ?
C12B C13B 1.386(10) . ?
C13B C14B 1.391(11) . ?
C14B C15B 1.430(14) . ?
C14B C22B 1.475(11) . ?
C15B C16B 1.505(11) . ?
C16B C21B 1.338(15) . ?
C16B C17B 1.369(15) . ?
C17B C18B 1.372(14) . ?
C18B C19B 1.343(18) . ?
C19B C20B 1.254(16) . ?
C20B C21B 1.471(13) . ?
C21B C22B 1.503(14) . ?
C22B C23B 1.350(14) . ?
C23B C24B 1.447(16) . ?
C23B C25B 1.477(14) . ?
C26B C27B 1.400(8) . ?
C27B C28B 1.418(9) . ?
C28B C29B 1.410(9) . ?
C29B C30B 1.364(10) . ?
C30B C31B 1.428(9) . ?
C30B C88B 1.522(9) . ?
C31B C32B 1.373(10) . ?
C32B C33B 1.385(9) . ?
C33B C41B 1.457(11) . ?
C33B C34B 1.494(10) . ?
C34B C35B 1.469(10) . ?
C35B C40B 1.391(12) . ?
C35B C36B 1.398(11) . ?
C36B C37B 1.329(13) . ?
C37B C38B 1.357(15) . ?
C38B C39B 1.348(13) . ?
C39B C40B 1.397(10) . ?
C40B C41B 1.487(10) . ?
C41B C42B 1.343(12) . ?
C42B C44B 1.443(12) . ?
C42B C43B 1.494(13) . ?
C45B C46B 1.552(8) . ?
C46B C47B 1.532(9) . ?
C46B C53B 1.535(9) . ?
C47B C48B 1.505(9) . ?
C48B C49B 1.568(10) . ?
C49B C50B 1.522(9) . ?
C50B C51B 1.537(10) . ?
C51B C52B 1.554(10) . ?
C53B C54B 1.520(9) . ?
C54B C55B 1.548(9) . ?
C55B C56B 1.537(9) . ?
C56B C57B 1.556(9) . ?
C57B C58B 1.538(10) . ?
C58B C59B 1.532(9) . ?
C59B C60B 1.530(10) . ?
C61B C62B 1.480(8) . ?
C62B C63B 1.531(9) . ?
C63B C64B 1.527(9) . ?
C64B C65B 1.564(10) . ?
C65B C66B 1.552(10) . ?
C66B C67B 1.551(10) . ?
C67B C68B 1.526(9) . ?
C68B C69B 1.531(9) . ?
C69B C70B 1.524(9) . ?
C70B C71B 1.533(9) . ?
C72B C73B 1.506(7) . ?
C73B C74B 1.482(8) . ?
C73B C80B 1.525(8) . ?
C74B C75B 1.480(8) . ?
C75B C76B 1.527(8) . ?
C76B C77B 1.530(10) . ?
C77B C78B 1.527(10) . ?
C78B C79B 1.532(10) . ?
C80B C81B 1.530(9) . ?
C81B C82B 1.537(9) . ?
C82B C83B 1.536(9) . ?
C83B C84B 1.536(10) . ?
C84B C85B 1.555(10) . ?
C85B C86B 1.553(10) . ?
C86B C87B 1.540(10) . ?
C88B C89B 1.536(7) . ?
C89B C90B 1.515(8) . ?
C90B C91B 1.517(8) . ?
C91B C92B 1.524(9) . ?
C92B C93B 1.552(9) . ?
C93B C94B 1.542(9) . ?
C94B C95B 1.512(10) . ?
C95B C96B 1.533(10) . ?
C96B C97B 1.562(10) . ?
C97B C98B 1.517(10) . ?
Br1C C3C 1.870(10) . ?
Br2C C4C 1.921(10) . ?
S1C C7C 1.745(9) . ?
S1C C10C 1.767(10) . ?
S2C C9C 1.701(9) . ?
S2C C12C 1.766(11) . ?
S3C C29C 1.732(12) . ?
S3C C26C 1.746(8) . ?
S4C C28C 1.697(11) . ?
S4C C31C 1.771(10) . ?
F1C C18C 1.238(18) . ?
F2C C19C 1.457(16) . ?
F3C C37C 1.217(14) . ?
F4C C38C 1.261(10) . ?
O1C C15C 1.367(15) . ?
O2C C34C 1.229(13) . ?
N1C C1C 1.396(10) . ?
N1C C8C 1.401(10) . ?
N1C C45C 1.440(10) . ?
N2C C6C 1.360(11) . ?
N2C C27C 1.377(10) . ?
N2C C72C 1.478(12) . ?
N3C C24C 1.130(9) . ?
N4C C25C 1.159(8) . ?
N5C C43C 1.099(8) . ?
N6C C44C 1.157(8) . ?
C1C C2C 1.423(12) . ?
C1C C6C 1.443(11) . ?
C2C C7C 1.393(12) . ?
C2C C3C 1.397(12) . ?
C3C C4C 1.385(12) . ?
C4C C5C 1.344(14) . ?
C5C C6C 1.428(12) . ?
C5C C26C 1.433(12) . ?
C7C C8C 1.333(12) . ?
C8C C9C 1.468(11) . ?
C9C C10C 1.358(13) . ?
C10C C11C 1.374(12) . ?
C11C C12C 1.364(15) . ?
C11C C61C 1.509(15) . ?
C12C C13C 1.437(13) . ?
C13C C14C 1.227(14) . ?
C14C C15C 1.468(9) . ?
C14C C22C 1.525(9) . ?
C15C C16C 1.503(9) . ?
C16C C17C 1.365(9) . ?
C16C C21C 1.368(9) . ?
C17C C18C 1.413(9) . ?
C18C C19C 1.362(9) . ?
C19C C20C 1.361(9) . ?
C20C C21C 1.400(9) . ?
C21C C22C 1.463(9) . ?
C22C C23C 1.334(8) . ?
C23C C24C 1.383(8) . ?
C23C C25C 1.439(8) . ?
C26C C27C 1.368(13) . ?
C27C C28C 1.399(12) . ?
C28C C29C 1.443(13) . ?
C29C C30C 1.418(12) . ?
C30C C31C 1.367(15) . ?
C30C C88C 1.522(12) . ?
C31C C32C 1.380(13) . ?
C32C C33C 1.330(14) . ?
C33C C34C 1.430(16) . ?
C33C C41C 1.515(13) . ?
C34C C35C 1.463(13) . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C40C C41C 1.442(13) . ?
C41C C42C 1.359(8) . ?
C42C C43C 1.378(8) . ?
C42C C44C 1.421(8) . ?
C45C C46C 1.522(7) . ?
C46C C53C 1.518(7) . ?
C46C C47C 1.533(7) . ?
C47C C48C 1.513(8) . ?
C48C C49C 1.533(8) . ?
C49C C50C 1.536(9) . ?
C50C C51C 1.529(9) . ?
C51C C52C 1.529(10) . ?
C53C C54C 1.501(7) . ?
C54C C55C 1.527(8) . ?
C55C C56C 1.515(8) . ?
C56C C57C 1.531(9) . ?
C57C C58C 1.526(9) . ?
C58C C59C 1.553(10) . ?
C59C C60C 1.543(10) . ?
C61C C62C 1.539(9) . ?
C62C C63C 1.515(9) . ?
C63C C64C 1.519(9) . ?
C64C C65C 1.519(9) . ?
C65C C66C 1.551(9) . ?
C66C C67C 1.542(10) . ?
C67C C68C 1.537(9) . ?
C68C C69C 1.505(8) . ?
C69C C70C 1.519(9) . ?
C70C C71C 1.554(9) . ?
C72C C73C 1.522(8) . ?
C73C C80C 1.503(8) . ?
C73C C74C 1.532(8) . ?
C74C C75C 1.513(8) . ?
C75C C76C 1.519(8) . ?
C76C C77C 1.515(9) . ?
C77C C78C 1.541(9) . ?
C78C C79C 1.545(10) . ?
C80C C81C 1.525(9) . ?
C81C C82C 1.522(8) . ?
C82C C83C 1.474(9) . ?
C83C C84C 1.538(9) . ?
C84C C85C 1.518(10) . ?
C85C C86C 1.543(10) . ?
C86C C87C 1.539(10) . ?
C88C C89C 1.524(8) . ?
C89C C90C 1.514(7) . ?
C90C C91C 1.526(8) . ?
C91C C92C 1.515(7) . ?
C92C C93C 1.524(8) . ?
C93C C94C 1.540(8) . ?
C94C C95C 1.529(8) . ?
C95C C96C 1.545(9) . ?
C96C C97C 1.529(9) . ?
C97C C98C 1.541(9) . ?

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
C7A S1A C10A 89.1(3) . . ?
C9A S2A C12A 90.0(3) . . ?
C26A S3A C29A 88.9(3) . . ?
C28A S4A C31A 91.4(4) . . ?
C8A N1A C1A 107.1(5) . . ?
C8A N1A C45A 120.0(5) . . ?
C1A N1A C45A 131.6(5) . . ?
C27A N2A C6A 105.3(5) . . ?
C27A N2A C72A 118.4(5) . . ?
C6A N2A C72A 126.7(5) . . ?
N1A C1A C6A 134.1(6) . . ?
N1A C1A C2A 108.6(5) . . ?
C6A C1A C2A 117.4(6) . . ?
C7A C2A C3A 131.7(6) . . ?
C7A C2A C1A 106.0(6) . . ?
C3A C2A C1A 122.3(6) . . ?
C4A C3A C2A 118.8(6) . . ?
C4A C3A Br1A 124.4(5) . . ?
C2A C3A Br1A 116.8(5) . . ?
C3A C4A C5A 120.9(7) . . ?
C3A C4A Br2A 121.8(6) . . ?
C5A C4A Br2A 117.2(5) . . ?
C26A C5A C4A 132.5(7) . . ?
C26A C5A C6A 105.6(6) . . ?
C4A C5A C6A 121.9(6) . . ?
N2A C6A C1A 132.2(6) . . ?
N2A C6A C5A 109.4(5) . . ?
C1A C6A C5A 118.3(6) . . ?
C2A C7A C8A 107.9(6) . . ?
C2A C7A S1A 139.7(6) . . ?
C8A C7A S1A 112.5(5) . . ?
N1A C8A C7A 110.4(6) . . ?
N1A C8A C9A 136.4(6) . . ?
C7A C8A C9A 113.2(6) . . ?
C10A C9A C8A 110.7(6) . . ?
C10A C9A S2A 113.1(5) . . ?
C8A C9A S2A 136.2(5) . . ?
C9A C10A C11A 113.6(6) . . ?
C9A C10A S1A 114.5(5) . . ?
C11A C10A S1A 131.8(5) . . ?
C12A C11A C10A 111.0(6) . . ?
C12A C11A C61A 127.3(6) . . ?
C10A C11A C61A 121.6(6) . . ?
C11A C12A C13A 121.9(6) . . ?
C11A C12A S2A 112.3(5) . . ?
C13A C12A S2A 125.8(6) . . ?
C14A C13A C12A 135.6(6) . . ?
C13A C14A C15A 126.7(6) . . ?
C13A C14A C22A 125.7(6) . . ?
C15A C14A C22A 107.5(6) . . ?
O1A C15A C16A 123.3(7) . . ?
O1A C15A C14A 128.9(7) . . ?
C16A C15A C14A 107.8(6) . . ?
C17A C16A C21A 122.3(7) . . ?
C17A C16A C15A 128.1(7) . . ?
C21A C16A C15A 109.6(7) . . ?
C18A C17A C16A 116.4(7) . . ?
F1A C18A C17A 119.5(7) . . ?
F1A C18A C19A 119.0(7) . . ?
C17A C18A C19A 121.5(8) . . ?
C20A C19A F2A 120.1(8) . . ?
C20A C19A C18A 122.9(7) . . ?
F2A C19A C18A 117.0(8) . . ?
C19A C20A C21A 117.9(7) . . ?
C20A C21A C16A 118.9(7) . . ?
C20A C21A C22A 132.5(7) . . ?
C16A C21A C22A 108.6(6) . . ?
C23A C22A C14A 128.3(7) . . ?
C23A C22A C21A 125.3(7) . . ?
C14A C22A C21A 106.4(6) . . ?
C22A C23A C24A 126.9(7) . . ?
C22A C23A C25A 125.4(8) . . ?
C24A C23A C25A 107.4(7) . . ?
N3A C24A C23A 179.2(11) . . ?
N4A C25A C23A 175.7(11) . . ?
C27A C26A C5A 108.1(6) . . ?
C27A C26A S3A 113.4(5) . . ?
C5A C26A S3A 138.4(6) . . ?
C26A C27A N2A 111.6(6) . . ?
C26A C27A C28A 113.2(6) . . ?
N2A C27A C28A 135.1(7) . . ?
C29A C28A C27A 111.7(7) . . ?
C29A C28A S4A 112.0(5) . . ?
C27A C28A S4A 136.0(6) . . ?
C30A C29A C28A 114.8(7) . . ?
C30A C29A S3A 132.5(6) . . ?
C28A C29A S3A 112.7(5) . . ?
C29A C30A C31A 111.3(7) . . ?
C29A C30A C88A 121.9(7) . . ?
C31A C30A C88A 126.7(7) . . ?
C32A C31A C30A 123.0(7) . . ?
C32A C31A S4A 126.6(7) . . ?
C30A C31A S4A 110.4(5) . . ?
C33A C32A C31A 136.5(8) . . ?
C32A C33A C41A 128.9(8) . . ?
C32A C33A C34A 124.9(7) . . ?
C41A C33A C34A 106.1(7) . . ?
O2A C34A C35A 122.6(9) . . ?
O2A C34A C33A 129.3(8) . . ?
C35A C34A C33A 108.0(7) . . ?
C36A C35A C40A 122.3(9) . . ?
C36A C35A C34A 128.1(9) . . ?
C40A C35A C34A 109.5(9) . . ?
C35A C36A C37A 117.2(12) . . ?
F3A C37A C38A 120.2(10) . . ?
F3A C37A C36A 120.0(13) . . ?
C38A C37A C36A 119.8(13) . . ?
C39A C38A F4A 119.6(11) . . ?
C39A C38A C37A 123.2(9) . . ?
F4A C38A C37A 117.2(12) . . ?
C38A C39A C40A 120.2(10) . . ?
C39A C40A C35A 117.2(10) . . ?
C39A C40A C41A 134.1(9) . . ?
C35A C40A C41A 108.6(7) . . ?
C42A C41A C33A 126.7(9) . . ?
C42A C41A C40A 125.7(8) . . ?
C33A C41A C40A 107.6(8) . . ?
C41A C42A C43A 128.2(8) . . ?
C41A C42A C44A 125.3(12) . . ?
C43A C42A C44A 106.5(9) . . ?
N5A C43A C42A 176.0(12) . . ?
N6A C44A C42A 174.1(15) . . ?
N1A C45A C46A 119.0(5) . . ?
C47A C46A C53A 119.5(8) . . ?
C47A C46A C45A 115.4(6) . . ?
C53A C46A C45A 112.1(6) . . ?
C46A C47A C48A 115.6(8) . . ?
C49A C48A C47A 115.0(8) . . ?
C48A C49A C50A 112.9(8) . . ?
C49A C50A C51A 107.0(9) . . ?
C52A C51A C50A 109.1(9) . . ?
C46A C53A C54A 112.4(7) . . ?
C53A C54A C55A 109.2(6) . . ?
C56A C55A C54A 110.2(6) . . ?
C55A C56A C57A 110.1(6) . . ?
C58A C57A C56A 111.5(6) . . ?
C57A C58A C59A 112.3(7) . . ?
C58A C59A C60A 110.4(8) . . ?
C62A C61A C11A 111.3(6) . . ?
C63A C62A C61A 114.7(8) . . ?
C62A C63A C64A 109.8(9) . . ?
C65A C64A C63A 112.4(9) . . ?
C64A C65A C66A 110.1(8) . . ?
C67A C66A C65A 109.7(8) . . ?
C66A C67A C68A 110.4(8) . . ?
C67A C68A C69A 110.3(8) . . ?
C68A C69A C70A 107.6(8) . . ?
C71A C70A C69A 107.1(9) . . ?
N2A C72A C73A 114.4(5) . . ?
C74A C73A C72A 113.1(5) . . ?
C74A C73A C80A 114.0(6) . . ?
C72A C73A C80A 109.2(5) . . ?
C73A C74A C75A 113.3(6) . . ?
C74A C75A C76A 111.8(7) . . ?
C77A C76A C75A 112.3(7) . . ?
C76A C77A C78A 108.9(7) . . ?
C79A C78A C77A 108.0(8) . . ?
C81A C80A C73A 111.5(6) . . ?
C80A C81A C82A 111.9(7) . . ?
C81A C82A C83A 107.4(8) . . ?
C84A C83A C82A 111.0(9) . . ?
C83A C84A C85A 109.9(9) . . ?
C86A C85A C84A 109.5(9) . . ?
C85A C86A C87A 109.6(9) . . ?
C30A C88A C89A 111.5(7) . . ?
C90A C89A C88A 110.3(7) . . ?
C89A C90A C91A 109.4(8) . . ?
C92A C91A C90A 108.6(9) . . ?
C91A C92A C93A 109.2(9) . . ?
C92A C93A C94A 107.1(9) . . ?
C95A C94A C93A 107.8(9) . . ?
C94A C95A C96A 108.2(9) . . ?
C97A C96A C95A 108.3(9) . . ?
C98A C97A C96A 109.4(9) . . ?
C7B S1B C10B 90.0(3) . . ?
C9B S2B C12B 90.6(3) . . ?
C26B S3B C29B 89.7(3) . . ?
C28B S4B C31B 91.1(3) . . ?
C8B N1B C1B 107.2(5) . . ?
C8B N1B C45B 117.2(6) . . ?
C1B N1B C45B 131.1(6) . . ?
C27B N2B C6B 107.2(5) . . ?
C27B N2B C72B 119.6(6) . . ?
C6B N2B C72B 131.8(6) . . ?
C6B C1B N1B 134.2(6) . . ?
C6B C1B C2B 117.6(5) . . ?
N1B C1B C2B 108.1(6) . . ?
C7B C2B C3B 133.2(6) . . ?
C7B C2B C1B 106.0(5) . . ?
C3B C2B C1B 120.7(6) . . ?
C4B C3B C2B 121.2(6) . . ?
C4B C3B Br1B 122.8(4) . . ?
C2B C3B Br1B 116.0(5) . . ?
C3B C4B C5B 118.8(5) . . ?
C3B C4B Br2B 123.1(4) . . ?
C5B C4B Br2B 117.9(5) . . ?
C4B C5B C6B 122.6(6) . . ?
C4B C5B C26B 131.0(6) . . ?
C6B C5B C26B 106.4(5) . . ?
C1B C6B N2B 132.7(5) . . ?
C1B C6B C5B 118.6(6) . . ?
N2B C6B C5B 108.7(6) . . ?
C2B C7B C8B 107.6(6) . . ?
C2B C7B S1B 139.2(5) . . ?
C8B C7B S1B 113.1(5) . . ?
N1B C8B C7B 111.1(5) . . ?
N1B C8B C9B 137.6(5) . . ?
C7B C8B C9B 111.3(6) . . ?
C10B C9B C8B 113.5(5) . . ?
C10B C9B S2B 112.2(5) . . ?
C8B C9B S2B 134.3(5) . . ?
C9B C10B C11B 114.5(6) . . ?
C9B C10B S1B 112.0(5) . . ?
C11B C10B S1B 133.5(5) . . ?
C10B C11B C12B 110.4(6) . . ?
C10B C11B C61B 127.8(6) . . ?
C12B C11B C61B 121.8(7) . . ?
C13B C12B C11B 122.3(8) . . ?
C13B C12B S2B 125.5(6) . . ?
C11B C12B S2B 112.2(5) . . ?
C12B C13B C14B 135.3(9) . . ?
C13B C14B C15B 126.0(8) . . ?
C13B C14B C22B 126.0(10) . . ?
C15B C14B C22B 107.9(7) . . ?
O1B C15B C14B 130.1(8) . . ?
O1B C15B C16B 122.0(9) . . ?
C14B C15B C16B 107.9(8) . . ?
C21B C16B C17B 123.7(9) . . ?
C21B C16B C15B 108.1(9) . . ?
C17B C16B C15B 128.2(10) . . ?
C16B C17B C18B 117.6(12) . . ?
F1B C18B C19B 118.7(11) . . ?
F1B C18B C17B 122.5(13) . . ?
C19B C18B C17B 118.8(12) . . ?
C20B C19B C18B 125.5(11) . . ?
C20B C19B F2B 116.5(14) . . ?
C18B C19B F2B 118.0(12) . . ?
C19B C20B C21B 118.8(12) . . ?
C16B C21B C20B 115.6(10) . . ?
C16B C21B C22B 111.3(7) . . ?
C20B C21B C22B 133.2(11) . . ?
C23B C22B C14B 127.7(9) . . ?
C23B C22B C21B 127.4(8) . . ?
C14B C22B C21B 104.9(9) . . ?
C22B C23B C24B 129.0(8) . . ?
C22B C23B C25B 123.6(10) . . ?
C24B C23B C25B 107.3(10) . . ?
N3B C24B C23B 175.7(10) . . ?
N4B C25B C23B 178.5(14) . . ?
C27B C26B C5B 105.9(5) . . ?
C27B C26B S3B 114.5(5) . . ?
C5B C26B S3B 139.5(4) . . ?
N2B C27B C26B 111.8(5) . . ?
N2B C27B C28B 136.4(5) . . ?
C26B C27B C28B 111.8(5) . . ?
C29B C28B C27B 111.3(5) . . ?
C29B C28B S4B 111.7(5) . . ?
C27B C28B S4B 137.0(5) . . ?
C30B C29B C28B 115.0(6) . . ?
C30B C29B S3B 132.4(5) . . ?
C28B C29B S3B 112.6(5) . . ?
C29B C30B C31B 111.3(6) . . ?
C29B C30B C88B 124.0(6) . . ?
C31B C30B C88B 124.6(6) . . ?
C32B C31B C30B 122.2(6) . . ?
C32B C31B S4B 126.9(5) . . ?
C30B C31B S4B 110.9(5) . . ?
C31B C32B C33B 136.6(7) . . ?
C32B C33B C41B 128.7(7) . . ?
C32B C33B C34B 124.2(7) . . ?
C41B C33B C34B 107.1(6) . . ?
O2B C34B C35B 125.4(7) . . ?
O2B C34B C33B 128.6(7) . . ?
C35B C34B C33B 106.0(7) . . ?
C40B C35B C36B 120.8(7) . . ?
C40B C35B C34B 110.9(7) . . ?
C36B C35B C34B 128.2(8) . . ?
C37B C36B C35B 118.7(10) . . ?
C36B C37B F3B 121.2(10) . . ?
C36B C37B C38B 120.9(9) . . ?
F3B C37B C38B 117.9(8) . . ?
C39B C38B C37B 122.7(8) . . ?
C39B C38B F4B 117.0(11) . . ?
C37B C38B F4B 120.3(9) . . ?
C38B C39B C40B 118.5(9) . . ?
C35B C40B C39B 118.3(7) . . ?
C35B C40B C41B 107.9(6) . . ?
C39B C40B C41B 133.8(8) . . ?
C42B C41B C33B 128.1(7) . . ?
C42B C41B C40B 123.9(7) . . ?
C33B C41B C40B 108.0(7) . . ?
C41B C42B C44B 126.6(8) . . ?
C41B C42B C43B 125.5(7) . . ?
C44B C42B C43B 107.8(8) . . ?
N5B C43B C42B 177.0(12) . . ?
N6B C44B C42B 176.6(11) . . ?
N1B C45B C46B 117.8(7) . . ?
C47B C46B C53B 117.5(12) . . ?
C47B C46B C45B 105.5(7) . . ?
C53B C46B C45B 107.1(8) . . ?
C48B C47B C46B 114.0(9) . . ?
C47B C48B C49B 107.0(9) . . ?
C50B C49B C48B 109.0(9) . . ?
C49B C50B C51B 109.7(9) . . ?
C50B C51B C52B 107.7(9) . . ?
C54B C53B C46B 110.1(8) . . ?
C53B C54B C55B 109.8(8) . . ?
C56B C55B C54B 107.1(8) . . ?
C55B C56B C57B 109.3(9) . . ?
C58B C57B C56B 106.7(9) . . ?
C59B C58B C57B 110.5(9) . . ?
C60B C59B C58B 109.8(9) . . ?
C11B C61B C62B 117.3(7) . . ?
C61B C62B C63B 113.1(8) . . ?
C64B C63B C62B 108.8(8) . . ?
C63B C64B C65B 106.9(8) . . ?
C66B C65B C64B 104.4(9) . . ?
C67B C66B C65B 106.3(9) . . ?
C68B C67B C66B 106.6(9) . . ?
C67B C68B C69B 110.3(9) . . ?
C70B C69B C68B 108.9(8) . . ?
C69B C70B C71B 110.7(8) . . ?
N2B C72B C73B 120.3(6) . . ?
C74B C73B C72B 113.7(7) . . ?
C74B C73B C80B 131.3(10) . . ?
C72B C73B C80B 110.9(6) . . ?
C75B C74B C73B 118.0(8) . . ?
C74B C75B C76B 113.1(8) . . ?
C75B C76B C77B 112.4(8) . . ?
C78B C77B C76B 110.0(9) . . ?
C77B C78B C79B 109.9(10) . . ?
C73B C80B C81B 112.8(8) . . ?
C80B C81B C82B 108.3(12) . . ?
C81B C82B C83B 110.3(9) . . ?
C84B C83B C82B 108.7(9) . . ?
C83B C84B C85B 108.8(9) . . ?
C86B C85B C84B 106.6(9) . . ?
C87B C86B C85B 107.9(9) . . ?
C30B C88B C89B 113.7(5) . . ?
C90B C89B C88B 113.0(6) . . ?
C89B C90B C91B 113.3(7) . . ?
C90B C91B C92B 114.3(8) . . ?
C91B C92B C93B 109.5(9) . . ?
C94B C93B C92B 110.1(9) . . ?
C95B C94B C93B 110.0(9) . . ?
C94B C95B C96B 112.3(10) . . ?
C95B C96B C97B 107.4(9) . . ?
C98B C97B C96B 109.3(9) . . ?
C7C S1C C10C 89.0(4) . . ?
C9C S2C C12C 88.2(5) . . ?
C29C S3C C26C 90.3(5) . . ?
C28C S4C C31C 92.3(5) . . ?
C1C N1C C8C 103.3(7) . . ?
C1C N1C C45C 129.6(7) . . ?
C8C N1C C45C 121.8(6) . . ?
C6C N2C C27C 108.9(7) . . ?
C6C N2C C72C 129.3(6) . . ?
C27C N2C C72C 115.9(7) . . ?
N1C C1C C2C 110.3(7) . . ?
N1C C1C C6C 131.4(8) . . ?
C2C C1C C6C 118.3(7) . . ?
C7C C2C C3C 131.8(9) . . ?
C7C C2C C1C 105.3(7) . . ?
C3C C2C C1C 122.9(8) . . ?
C4C C3C C2C 117.0(9) . . ?
C4C C3C Br1C 124.5(8) . . ?
C2C C3C Br1C 118.4(6) . . ?
C5C C4C C3C 122.3(9) . . ?
C5C C4C Br2C 118.3(6) . . ?
C3C C4C Br2C 119.4(8) . . ?
C4C C5C C6C 123.4(8) . . ?
C4C C5C C26C 132.2(9) . . ?
C6C C5C C26C 104.4(8) . . ?
N2C C6C C5C 109.2(7) . . ?
N2C C6C C1C 135.1(8) . . ?
C5C C6C C1C 115.7(8) . . ?
C8C C7C C2C 108.4(8) . . ?
C8C C7C S1C 113.4(7) . . ?
C2C C7C S1C 138.1(8) . . ?
C7C C8C N1C 112.6(7) . . ?
C7C C8C C9C 113.9(8) . . ?
N1C C8C C9C 133.4(8) . . ?
C10C C9C C8C 109.4(8) . . ?
C10C C9C S2C 112.9(7) . . ?
C8C C9C S2C 137.5(8) . . ?
C9C C10C C11C 115.5(9) . . ?
C9C C10C S1C 114.2(6) . . ?
C11C C10C S1C 130.3(8) . . ?
C12C C11C C10C 109.4(10) . . ?
C12C C11C C61C 124.7(9) . . ?
C10C C11C C61C 125.7(11) . . ?
C11C C12C C13C 122.6(11) . . ?
C11C C12C S2C 113.9(7) . . ?
C13C C12C S2C 123.5(10) . . ?
C14C C13C C12C 147.9(13) . . ?
C13C C14C C15C 117.2(10) . . ?
C13C C14C C22C 136.6(12) . . ?
C15C C14C C22C 106.1(9) . . ?
O1C C15C C14C 135.0(8) . . ?
O1C C15C C16C 116.1(10) . . ?
C14C C15C C16C 108.9(9) . . ?
C17C C16C C21C 128.4(11) . . ?
C17C C16C C15C 125.4(11) . . ?
C21C C16C C15C 106.2(10) . . ?
C16C C17C C18C 115.7(14) . . ?
F1C C18C C19C 116.9(14) . . ?
F1C C18C C17C 128.4(16) . . ?
C19C C18C C17C 114.6(16) . . ?
C18C C19C C20C 130.5(15) . . ?
C18C C19C F2C 113.7(13) . . ?
C20C C19C F2C 115.8(14) . . ?
C19C C20C C21C 114.4(13) . . ?
C16C C21C C20C 116.4(11) . . ?
C16C C21C C22C 114.3(10) . . ?
C20C C21C C22C 129.2(11) . . ?
C23C C22C C21C 132.8(10) . . ?
C23C C22C C14C 122.7(10) . . ?
C21C C22C C14C 104.4(9) . . ?
C22C C23C C24C 130.5(9) . . ?
C22C C23C C25C 121.6(10) . . ?
C24C C23C C25C 107.8(7) . . ?
N3C C24C C23C 175.0(12) . . ?
N4C C25C C23C 167.2(16) . . ?
C27C C26C C5C 108.7(8) . . ?
C27C C26C S3C 113.0(7) . . ?
C5C C26C S3C 138.3(9) . . ?
C26C C27C N2C 108.9(7) . . ?
C26C C27C C28C 113.9(8) . . ?
N2C C27C C28C 137.2(9) . . ?
C27C C28C C29C 110.7(9) . . ?
C27C C28C S4C 137.2(7) . . ?
C29C C28C S4C 112.0(7) . . ?
C30C C29C C28C 110.4(10) . . ?
C30C C29C S3C 137.6(9) . . ?
C28C C29C S3C 112.1(6) . . ?
C31C C30C C29C 115.0(9) . . ?
C31C C30C C88C 121.9(8) . . ?
C29C C30C C88C 123.0(10) . . ?
C30C C31C C32C 125.4(10) . . ?
C30C C31C S4C 110.2(7) . . ?
C32C C31C S4C 124.3(9) . . ?
C33C C32C C31C 139.8(11) . . ?
C32C C33C C34C 124.1(10) . . ?
C32C C33C C41C 132.6(11) . . ?
C34C C33C C41C 103.3(10) . . ?
O2C C34C C33C 130.5(12) . . ?
O2C C34C C35C 120.7(12) . . ?
C33C C34C C35C 108.8(9) . . ?
C36C C35C C40C 120.0 . . ?
C36C C35C C34C 128.5(8) . . ?
C40C C35C C34C 111.5(8) . . ?
C37C C36C C35C 120.0 . . ?
F3C C37C C38C 112.0(10) . . ?
F3C C37C C36C 128.0(10) . . ?
C38C C37C C36C 120.0 . . ?
F4C C38C C37C 129.4(11) . . ?
F4C C38C C39C 110.5(11) . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C C41C 134.6(6) . . ?
C35C C40C C41C 105.4(6) . . ?
C42C C41C C40C 123.6(10) . . ?
C42C C41C C33C 125.5(11) . . ?
C40C C41C C33C 110.9(8) . . ?
C41C C42C C43C 123.7(9) . . ?
C41C C42C C44C 128.6(10) . . ?
C43C C42C C44C 107.4(7) . . ?
N5C C43C C42C 168.7(15) . . ?
N6C C44C C42C 170.5(14) . . ?
N1C C45C C46C 116.3(6) . . ?
C53C C46C C45C 112.5(6) . . ?
C53C C46C C47C 113.6(7) . . ?
C45C C46C C47C 111.8(6) . . ?
C48C C47C C46C 113.7(6) . . ?
C47C C48C C49C 110.7(7) . . ?
C48C C49C C50C 109.2(8) . . ?
C51C C50C C49C 109.6(9) . . ?
C50C C51C C52C 110.3(9) . . ?
C54C C53C C46C 115.9(6) . . ?
C53C C54C C55C 112.0(6) . . ?
C56C C55C C54C 112.5(7) . . ?
C55C C56C C57C 110.4(8) . . ?
C58C C57C C56C 109.9(8) . . ?
C57C C58C C59C 108.0(9) . . ?
C60C C59C C58C 107.9(9) . . ?
C11C C61C C62C 109.0(11) . . ?
C63C C62C C61C 119.5(13) . . ?
C62C C63C C64C 112.0(9) . . ?
C65C C64C C63C 113.6(9) . . ?
C64C C65C C66C 108.1(9) . . ?
C67C C66C C65C 109.3(9) . . ?
C68C C67C C66C 107.7(9) . . ?
C69C C68C C67C 112.6(7) . . ?
C68C C69C C70C 113.0(8) . . ?
C69C C70C C71C 108.5(9) . . ?
N2C C72C C73C 116.0(7) . . ?
C80C C73C C72C 112.2(8) . . ?
C80C C73C C74C 112.6(8) . . ?
C72C C73C C74C 113.1(7) . . ?
C75C C74C C73C 114.3(7) . . ?
C74C C75C C76C 112.0(8) . . ?
C77C C76C C75C 112.5(8) . . ?
C76C C77C C78C 109.7(9) . . ?
C77C C78C C79C 108.6(9) . . ?
C73C C80C C81C 114.2(7) . . ?
C82C C81C C80C 107.5(8) . . ?
C83C C82C C81C 117.4(9) . . ?
C82C C83C C84C 112.9(9) . . ?
C85C C84C C83C 111.5(9) . . ?
C84C C85C C86C 110.6(9) . . ?
C87C C86C C85C 109.2(9) . . ?
C30C C88C C89C 117.8(8) . . ?
C90C C89C C88C 111.4(6) . . ?
C89C C90C C91C 112.3(6) . . ?
C92C C91C C90C 109.9(6) . . ?
C91C C92C C93C 114.1(7) . . ?
C92C C93C C94C 109.1(7) . . ?
C95C C94C C93C 111.5(7) . . ?
C94C C95C C96C 109.0(7) . . ?
C97C C96C C95C 110.4(8) . . ?
C96C C97C C98C 109.0(9) . . ?

_refine_diff_density_max         2.430
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.150



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic22595_sq
_database_code_depnum_ccdc_archive 'CCDC 2452220'
loop_
_audit_author_name
_audit_author_address
'Su-Ying Chien'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H119 Br Cl4 N6 O2 S4'
_chemical_formula_weight         1762.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.5571(5)
_cell_length_b                   23.4429(5)
_cell_length_c                   34.5277(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.9391(10)
_cell_angle_gamma                90
_cell_volume                     18910.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9735
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      74.13

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             7456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.842
_shelx_estimated_absorpt_T_min   0.326
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4235
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109971
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17935
_reflns_number_gt                13621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker APEX4'
_computing_publication_material  'Bruker APEX4'
_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     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17935
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1473
_refine_ls_wR_factor_ref         0.4789
_refine_ls_wR_factor_gt          0.4429
_refine_ls_goodness_of_fit_ref   2.153
_refine_ls_restrained_S_all      2.324
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 0.76323(5) 0.35109(5) 0.62842(4) 0.0814(4) Uani 0.6256(14) 1 d . . P A 1
Br1' Br 0.86276(9) 0.39798(8) 0.70861(6) 0.0814(4) Uani 0.3744(14) 1 d . . P A
2
Cl1 Cl 0.35482(11) 0.77414(10) 0.33084(8) 0.1087(7) Uani 1 1 d . . . . .
Cl2 Cl 0.27206(10) 0.68348(11) 0.27501(6) 0.1095(7) Uani 1 1 d . . . . .
Cl3 Cl 0.93019(9) 1.05479(9) 0.76356(7) 0.0956(6) Uani 1 1 d . . . . .
Cl4 Cl 1.03630(12) 1.05693(10) 0.84245(7) 0.1092(7) Uani 1 1 d . . . . .
S1 S 0.64967(6) 0.39960(5) 0.55038(4) 0.0576(4) Uani 1 1 d . . . . .
S2 S 0.57594(5) 0.54932(5) 0.48927(3) 0.0520(4) Uani 1 1 d . . . . .
S3 S 0.91860(9) 0.52795(8) 0.75058(5) 0.0928(6) Uani 1 1 d . . . . .
S4 S 0.89729(6) 0.70558(7) 0.73456(4) 0.0720(5) Uani 1 1 d . . . . .
O1 O 0.50494(19) 0.62210(17) 0.43599(14) 0.0751(11) Uani 1 1 d . . . . .
O2 O 0.9098(2) 0.8192(2) 0.74386(15) 0.0848(13) Uani 1 1 d . . . . .
N1 N 0.70038(18) 0.55317(18) 0.58178(12) 0.0526(9) Uani 1 1 d . . . . .
N2 N 0.80549(19) 0.6045(2) 0.66326(13) 0.0612(11) Uani 1 1 d . . . . .
N3 N 0.4080(3) 0.3779(3) 0.3816(2) 0.095(2) Uani 1 1 d . . . . .
N4 N 0.2922(3) 0.4727(3) 0.28732(18) 0.0886(17) Uani 1 1 d . . . . .
N5 N 1.1115(3) 0.7123(4) 0.8848(2) 0.096(2) Uani 1 1 d . . . . .
N6 N 1.1430(4) 0.8873(4) 0.9146(2) 0.118(3) Uani 1 1 d . . . . .
C1 C 0.7427(2) 0.5279(2) 0.61444(15) 0.0544(11) Uani 1 1 d . . . . .
C2 C 0.7356(2) 0.4669(2) 0.61134(15) 0.0556(11) Uani 1 1 d . . . . .
C3 C 0.7713(2) 0.4295(3) 0.63917(17) 0.0629(13) Uani 1 1 d . . . . .
H3 H 0.765785 0.389463 0.635534 0.076 Uiso 0.3744(14) 1 calc R U P A 2
C4 C 0.8141(3) 0.4498(3) 0.67153(19) 0.0679(14) Uani 1 1 d . . . . .
H4 H 0.838512 0.424308 0.690452 0.081 Uiso 0.6256(14) 1 calc R U P A 1
C5 C 0.8214(2) 0.5081(3) 0.67643(17) 0.0630(13) Uani 1 1 d . . . . .
C6 C 0.7872(2) 0.5498(2) 0.64864(15) 0.0555(11) Uani 1 1 d . . . . .
C7 C 0.6888(2) 0.4571(2) 0.57617(15) 0.0534(11) Uani 1 1 d . . . . .
C8 C 0.6691(2) 0.5091(2) 0.55935(14) 0.0507(10) Uani 1 1 d . . . . .
C9 C 0.6207(2) 0.5043(2) 0.52413(14) 0.0504(10) Uani 1 1 d . . . . .
C10 C 0.6055(2) 0.4476(2) 0.51591(15) 0.0522(11) Uani 1 1 d . . . . .
C11 C 0.5570(2) 0.4383(2) 0.48242(15) 0.0544(11) Uani 1 1 d D . . . .
C12 C 0.5353(2) 0.4906(2) 0.46359(15) 0.0522(10) Uani 1 1 d . . . . .
C13 C 0.4869(2) 0.4932(2) 0.42952(14) 0.0536(11) Uani 1 1 d . . . . .
H13 H 0.471788 0.456394 0.420877 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4554(2) 0.5359(2) 0.40514(15) 0.0535(10) Uani 1 1 d . . . . .
C15 C 0.4667(2) 0.5977(2) 0.41027(16) 0.0576(11) Uani 1 1 d . . . . .
C16 C 0.4219(2) 0.6267(3) 0.37768(17) 0.0629(12) Uani 1 1 d . . . . .
C17 C 0.4136(3) 0.6846(3) 0.3714(2) 0.0720(15) Uani 1 1 d . . . . .
H17 H 0.438852 0.711546 0.388356 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3670(3) 0.7019(3) 0.3394(2) 0.0781(16) Uani 1 1 d . . . . .
C19 C 0.3307(3) 0.6623(3) 0.3144(2) 0.0780(16) Uani 1 1 d . . . . .
C20 C 0.3395(3) 0.6055(3) 0.32181(17) 0.0708(14) Uani 1 1 d . . . . .
H20 H 0.313579 0.578900 0.305003 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3856(2) 0.5855(3) 0.35347(16) 0.0591(11) Uani 1 1 d . . . . .
C22 C 0.4051(2) 0.5287(2) 0.36945(15) 0.0555(11) Uani 1 1 d . . . . .
C23 C 0.3792(2) 0.4789(3) 0.35284(17) 0.0627(12) Uani 1 1 d . . . . .
C24 C 0.3960(3) 0.4228(3) 0.3688(2) 0.0717(15) Uani 1 1 d . . . . .
C25 C 0.3313(3) 0.4752(3) 0.31661(18) 0.0706(15) Uani 1 1 d . . . . .
C26 C 0.8609(3) 0.5407(3) 0.7075(2) 0.0787(18) Uani 1 1 d . . . . .
C27 C 0.8498(3) 0.5971(3) 0.69896(18) 0.0714(15) Uani 1 1 d . . . . .
C28 C 0.8866(3) 0.6341(3) 0.72748(19) 0.0744(16) Uani 1 1 d . . . . .
C29 C 0.9266(3) 0.6018(3) 0.7580(2) 0.0818(19) Uani 1 1 d . . . . .
C30 C 0.9666(3) 0.6346(4) 0.7877(2) 0.0924(19) Uani 1 1 d D U . . .
C31 C 0.9561(3) 0.6940(3) 0.77838(19) 0.0770(16) Uani 1 1 d . . . . .
C32 C 0.9896(3) 0.7358(3) 0.80288(18) 0.0757(16) Uani 1 1 d . . . . .
H32 H 1.019085 0.720296 0.825090 0.091 Uiso 1 1 calc R U . . .
C33 C 0.9901(2) 0.7956(3) 0.80255(17) 0.0704(14) Uani 1 1 d . . . . .
C34 C 0.9497(2) 0.8320(3) 0.77334(18) 0.0700(14) Uani 1 1 d . . . . .
C35 C 0.9656(2) 0.8921(3) 0.78616(18) 0.0670(13) Uani 1 1 d . . . . .
C36 C 0.9399(3) 0.9404(3) 0.7685(2) 0.0742(15) Uani 1 1 d . . . . .
H36 H 0.907475 0.938709 0.744855 0.089 Uiso 1 1 calc R U . . .
C37 C 0.9614(3) 0.9926(3) 0.7854(2) 0.0769(16) Uani 1 1 d . . . . .
C38 C 1.0093(3) 0.9936(4) 0.8200(2) 0.0796(16) Uani 1 1 d . . . . .
C39 C 1.0344(3) 0.9450(3) 0.8377(2) 0.0812(17) Uani 1 1 d . . . . .
H39 H 1.066358 0.946936 0.861723 0.097 Uiso 1 1 calc R U . . .
C40 C 1.0139(3) 0.8914(3) 0.82120(17) 0.0708(14) Uani 1 1 d . . . . .
C41 C 1.0309(2) 0.8318(3) 0.83287(17) 0.0699(14) Uani 1 1 d . . . . .
C42 C 1.0763(3) 0.8148(4) 0.86466(19) 0.0807(17) Uani 1 1 d . . . . .
C43 C 1.0961(3) 0.7572(4) 0.87601(19) 0.0850(18) Uani 1 1 d . . . . .
C44 C 1.1132(3) 0.8546(4) 0.8926(2) 0.089(2) Uani 1 1 d . . . . .
C45 C 0.6877(2) 0.6104(2) 0.56586(16) 0.0659(13) Uani 1 1 d . . . . .
H45A H 0.706357 0.637479 0.587989 0.079 Uiso 1 1 calc DR U . . .
H45B H 0.645912 0.616325 0.558905 0.079 Uiso 1 1 calc R U . . .
C46 C 0.7063(3) 0.6271(3) 0.5272(2) 0.0902(19) Uani 1 1 d D . . . .
H46 H 0.683930 0.602341 0.504204 0.108 Uiso 1 1 calc R U . . .
C47 C 0.7693(3) 0.6104(4) 0.5366(2) 0.109(2) Uani 1 1 d D . . . .
H47A H 0.776133 0.572764 0.550323 0.131 Uiso 1 1 calc R U . . .
H47B H 0.793943 0.638912 0.555004 0.131 Uiso 1 1 calc R U . . .
C48 C 0.7835(4) 0.6077(5) 0.4965(3) 0.124(3) Uani 1 1 d D U . . .
H48A H 0.757935 0.580143 0.477696 0.149 Uiso 1 1 calc R U . . .
H48B H 0.778101 0.645639 0.483265 0.149 Uiso 1 1 calc R U . . .
C49 C 0.8437(5) 0.5894(7) 0.5059(4) 0.185(5) Uani 1 1 d D U . . .
H49A H 0.849248 0.552150 0.520081 0.222 Uiso 1 1 calc R U . . .
H49B H 0.869198 0.617657 0.524004 0.222 Uiso 1 1 calc R U . . .
C50 C 0.8586(7) 0.5843(9) 0.4660(5) 0.218(7) Uani 1 1 d D U . . .
H50A H 0.874770 0.620292 0.459333 0.261 Uiso 1 1 calc R U . . .
H50B H 0.824735 0.573442 0.443030 0.261 Uiso 1 1 calc R U . . .
C51 C 0.9038(10) 0.5362(8) 0.4763(7) 0.266(9) Uani 1 1 d D U . . .
H51A H 0.926657 0.537160 0.505410 0.320 Uiso 1 1 calc R U . . .
H51B H 0.885547 0.498312 0.469747 0.320 Uiso 1 1 calc R U . . .
C52 C 0.9410(10) 0.5494(11) 0.4493(9) 0.320(12) Uani 1 1 d D U . . .
H52A H 0.967916 0.580029 0.461672 0.480 Uiso 1 1 calc R U . . .
H52B H 0.916612 0.561615 0.422383 0.480 Uiso 1 1 calc R U . . .
H52C H 0.962305 0.515179 0.446473 0.480 Uiso 1 1 calc R U . . .
C53 C 0.6912(3) 0.6894(3) 0.5141(3) 0.111(2) Uani 1 1 d D . . . .
H53A H 0.712939 0.715504 0.535946 0.133 Uiso 1 1 calc R U . . .
H53B H 0.701580 0.697798 0.489233 0.133 Uiso 1 1 calc R U . . .
C54 C 0.6281(4) 0.6984(4) 0.5061(4) 0.133(3) Uani 1 1 d D . . . .
H54A H 0.606630 0.668130 0.487596 0.159 Uiso 1 1 calc R U . . .
H54B H 0.618871 0.695487 0.531988 0.159 Uiso 1 1 calc R U . . .
C55 C 0.6099(5) 0.7557(5) 0.4872(5) 0.151(4) Uani 1 1 d D U . . .
H55A H 0.617351 0.758622 0.460700 0.182 Uiso 1 1 calc R U . . .
H55B H 0.631162 0.786390 0.505287 0.182 Uiso 1 1 calc R U . . .
C56 C 0.5459(5) 0.7606(7) 0.4814(7) 0.207(6) Uani 1 1 d D U . . .
H56A H 0.524838 0.729045 0.464144 0.248 Uiso 1 1 calc R U . . .
H56B H 0.538622 0.758918 0.508049 0.248 Uiso 1 1 calc R U . . .
C57 C 0.5271(6) 0.8175(8) 0.4610(8) 0.253(8) Uani 1 1 d D U . . .
H57A H 0.539542 0.821642 0.436472 0.303 Uiso 1 1 calc R U . . .
H57B H 0.543380 0.849323 0.479921 0.303 Uiso 1 1 calc R U . . .
C58 C 0.4621(6) 0.8169(8) 0.4496(9) 0.283(9) Uani 1 1 d D U . . .
H58A H 0.449123 0.791192 0.467801 0.339 Uiso 1 1 calc R U . . .
H58B H 0.444599 0.804427 0.421105 0.339 Uiso 1 1 calc R U . . .
C59 C 0.4466(9) 0.8789(10) 0.4552(9) 0.308(10) Uani 1 1 d D U . . .
H59A H 0.442964 0.885105 0.482692 0.369 Uiso 1 1 calc R U . . .
H59B H 0.475768 0.905390 0.451171 0.369 Uiso 1 1 calc R U . . .
C60 C 0.3891(11) 0.8870(11) 0.4223(10) 0.330(13) Uani 1 1 d D U . . .
H60A H 0.375508 0.926106 0.423476 0.495 Uiso 1 1 calc R U . . .
H60B H 0.393707 0.880166 0.395468 0.495 Uiso 1 1 calc R U . . .
H60C H 0.361146 0.860032 0.426753 0.495 Uiso 1 1 calc R U . . .
C61 C 0.5338(3) 0.3791(2) 0.46945(17) 0.0688(14) Uani 1 1 d D . . . .
H61A H 0.538618 0.355348 0.493976 0.083 Uiso 1 1 calc R U . . .
H61B H 0.492328 0.381767 0.454752 0.083 Uiso 1 1 calc R U . . .
C62 C 0.5634(5) 0.3508(4) 0.4425(3) 0.123(3) Uani 1 1 d D U . . .
H62A H 0.605311 0.355860 0.454124 0.148 Uiso 1 1 calc R U . . .
H62B H 0.550982 0.368667 0.415198 0.148 Uiso 1 1 calc R U . . .
C63 C 0.5490(8) 0.2875(4) 0.4388(5) 0.181(5) Uani 1 1 d D U . . .
H63A H 0.528114 0.276919 0.458085 0.217 Uiso 1 1 calc R U . . .
H63B H 0.584559 0.264648 0.445238 0.217 Uiso 1 1 calc R U . . .
C64 C 0.5119(9) 0.2759(7) 0.3953(5) 0.235(7) Uani 1 1 d D U . . .
H64A H 0.532475 0.286072 0.375641 0.282 Uiso 1 1 calc R U . . .
H64B H 0.475833 0.297991 0.388592 0.282 Uiso 1 1 calc R U . . .
C65 C 0.5001(9) 0.2119(7) 0.3944(8) 0.265(8) Uani 1 1 d D U . . .
H65A H 0.529432 0.190441 0.386165 0.318 Uiso 1 1 calc R U . . .
H65B H 0.499985 0.198318 0.421525 0.318 Uiso 1 1 calc R U . . .
C66 C 0.4412(9) 0.2042(8) 0.3632(8) 0.282(9) Uani 1 1 d D U . . .
H66A H 0.442261 0.212579 0.335321 0.339 Uiso 1 1 calc R U . . .
H66B H 0.412492 0.229232 0.369377 0.339 Uiso 1 1 calc R U . . .
C67 C 0.4275(13) 0.1414(9) 0.3674(7) 0.327(10) Uani 1 1 d D U . . .
H67A H 0.462835 0.118147 0.374455 0.392 Uiso 1 1 calc R U . . .
H67B H 0.409078 0.136420 0.389030 0.392 Uiso 1 1 calc R U . . .
C68 C 0.3868(14) 0.1235(10) 0.3262(8) 0.341(10) Uani 1 1 d D U . . .
H68A H 0.400578 0.137044 0.303751 0.409 Uiso 1 1 calc R U . . .
H68B H 0.347782 0.138660 0.322230 0.409 Uiso 1 1 calc R U . . .
C69 C 0.3873(12) 0.0580(10) 0.3284(11) 0.361(11) Uani 1 1 d D U . . .
H69A H 0.419769 0.042368 0.320464 0.433 Uiso 1 1 calc R U . . .
H69B H 0.390764 0.045028 0.356355 0.433 Uiso 1 1 calc R U . . .
C70 C 0.3303(13) 0.0389(12) 0.2985(11) 0.366(12) Uani 1 1 d D U . . .
H70A H 0.329754 0.044612 0.270023 0.440 Uiso 1 1 calc R U . . .
H70B H 0.297884 0.060021 0.303122 0.440 Uiso 1 1 calc R U . . .
C71 C 0.3275(14) -0.0249(12) 0.3082(12) 0.375(14) Uani 1 1 d D U . . .
H71A H 0.291835 -0.041157 0.290319 0.562 Uiso 1 1 calc R U . . .
H71B H 0.360207 -0.044661 0.303807 0.562 Uiso 1 1 calc R U . . .
H71C H 0.328577 -0.029368 0.336657 0.562 Uiso 1 1 calc R U . . .
C72 C 0.7880(2) 0.6618(2) 0.65063(17) 0.0631(13) Uani 1 1 d . . . . .
H72A H 0.780554 0.664287 0.620830 0.076 Uiso 1 1 calc DR U . . .
H72B H 0.820310 0.687686 0.663572 0.076 Uiso 1 1 calc R U . . .
C73 C 0.7325(2) 0.6850(2) 0.66082(16) 0.0736(15) Uani 1 1 d D . . . .
H73 H 0.699639 0.660510 0.645282 0.088 Uiso 1 1 calc R U . . .
C74 C 0.7393(3) 0.6763(3) 0.70568(17) 0.0751(15) Uani 1 1 d D . . . .
H74A H 0.746360 0.635390 0.712604 0.090 Uiso 1 1 calc R U . . .
H74B H 0.772792 0.698185 0.722308 0.090 Uiso 1 1 calc R U . . .
C75 C 0.6867(3) 0.6954(4) 0.7156(2) 0.095(2) Uani 1 1 d D . . . .
H75A H 0.652179 0.678053 0.696260 0.114 Uiso 1 1 calc R U . . .
H75B H 0.682990 0.737361 0.713267 0.114 Uiso 1 1 calc R U . . .
C76 C 0.6918(4) 0.6769(4) 0.7588(3) 0.117(3) Uani 1 1 d D . . . .
H76A H 0.692997 0.634770 0.760769 0.140 Uiso 1 1 calc R U . . .
H76B H 0.727555 0.692250 0.778017 0.140 Uiso 1 1 calc R U . . .
C77 C 0.6404(5) 0.6997(7) 0.7693(3) 0.160(4) Uani 1 1 d D U . . .
H77A H 0.605802 0.676942 0.755688 0.192 Uiso 1 1 calc R U . . .
H77B H 0.633028 0.739983 0.760730 0.192 Uiso 1 1 calc R U . . .
C78 C 0.6554(7) 0.6946(6) 0.8154(4) 0.230(7) Uani 1 1 d D U . . .
H78A H 0.688715 0.718936 0.829139 0.276 Uiso 1 1 calc R U . . .
H78B H 0.664663 0.654593 0.824210 0.276 Uiso 1 1 calc R U . . .
C79 C 0.6023(9) 0.7146(13) 0.8256(6) 0.279(10) Uani 1 1 d D U . . .
H79A H 0.613000 0.744204 0.846572 0.418 Uiso 1 1 calc R U . . .
H79B H 0.585186 0.682234 0.835609 0.418 Uiso 1 1 calc R U . . .
H79C H 0.574468 0.730107 0.801025 0.418 Uiso 1 1 calc R U . . .
C80 C 0.7212(3) 0.7445(3) 0.6422(2) 0.094(2) Uani 1 1 d D . . . .
H80A H 0.720144 0.742477 0.613282 0.113 Uiso 1 1 calc R U . . .
H80B H 0.683275 0.757797 0.642841 0.113 Uiso 1 1 calc R U . . .
C81 C 0.7657(4) 0.7870(2) 0.6639(2) 0.094(2) Uani 1 1 d D . . . .
H81A H 0.803675 0.775160 0.662275 0.113 Uiso 1 1 calc R U . . .
H81B H 0.767824 0.788872 0.692955 0.113 Uiso 1 1 calc R U . . .
C82 C 0.7501(5) 0.8450(3) 0.6443(4) 0.133(4) Uani 1 1 d D . . . .
H82A H 0.710668 0.855402 0.643368 0.160 Uiso 1 1 calc R U . . .
H82B H 0.752234 0.844540 0.616130 0.160 Uiso 1 1 calc R U . . .
C83 C 0.7930(4) 0.8882(3) 0.6702(4) 0.136(4) Uani 1 1 d D . . . .
H83A H 0.788198 0.892196 0.697496 0.164 Uiso 1 1 calc R U . . .
H83B H 0.832816 0.876298 0.673372 0.164 Uiso 1 1 calc R U . . .
C84 C 0.7787(8) 0.9440(4) 0.6464(5) 0.198(6) Uani 1 1 d D U . . .
H84A H 0.736792 0.949979 0.635681 0.237 Uiso 1 1 calc R U . . .
H84B H 0.794871 0.944661 0.623410 0.237 Uiso 1 1 calc R U . . .
C85 C 0.8070(9) 0.9892(5) 0.6783(5) 0.268(8) Uani 1 1 d D U . . .
H85A H 0.781682 1.000112 0.694491 0.322 Uiso 1 1 calc R U . . .
H85B H 0.843838 0.975137 0.696936 0.322 Uiso 1 1 calc R U . . .
C86 C 0.8164(9) 1.0389(5) 0.6529(6) 0.333(11) Uani 1 1 d D U . . .
H86A H 0.831236 1.025684 0.630860 0.400 Uiso 1 1 calc R U . . .
H86B H 0.843281 1.067070 0.669936 0.400 Uiso 1 1 calc DR U . . .
C87 C 0.7553(10) 1.0642(9) 0.6355(11) 0.379(14) Uani 1 1 d D U . . .
H87A H 0.756447 1.097206 0.618313 0.569 Uiso 1 1 calc R U . . .
H87B H 0.729521 1.035240 0.619214 0.569 Uiso 1 1 calc R U . . .
H87C H 0.741468 1.076289 0.657972 0.569 Uiso 1 1 calc R U . . .
C88 C 1.0156(4) 0.6092(4) 0.8212(2) 0.1100(19) Uani 1 1 d D U . . .
H88A H 1.030281 0.575118 0.810718 0.132 Uiso 1 1 calc R U . . .
H88B H 1.047097 0.637325 0.829873 0.132 Uiso 1 1 calc R U . . .
C89 C 0.9973(4) 0.5930(5) 0.8564(3) 0.1326(19) Uani 1 1 d D U . . .
H89A H 0.965690 0.564960 0.847822 0.159 Uiso 1 1 calc R U . . .
H89B H 0.983058 0.627041 0.867192 0.159 Uiso 1 1 calc R U . . .
C90 C 1.0467(5) 0.5674(4) 0.8890(3) 0.149(2) Uani 1 1 d D U . . .
H90A H 1.082099 0.588850 0.890764 0.179 Uiso 1 1 calc R U . . .
H90B H 1.039528 0.570430 0.915618 0.179 Uiso 1 1 calc R U . . .
C91 C 1.0545(6) 0.5060(5) 0.8799(4) 0.163(2) Uani 1 1 d D U . . .
H91A H 1.066305 0.502427 0.855081 0.196 Uiso 1 1 calc R U . . .
H91B H 1.018547 0.484444 0.875919 0.196 Uiso 1 1 calc R U . . .
C92 C 1.1017(6) 0.4835(5) 0.9173(4) 0.180(2) Uani 1 1 d D U . . .
H92A H 1.139315 0.499037 0.917579 0.215 Uiso 1 1 calc R U . . .
H92B H 1.094024 0.495533 0.942554 0.215 Uiso 1 1 calc R U . . .
C93 C 1.1024(6) 0.4206(5) 0.9149(5) 0.193(2) Uani 1 1 d D U . . .
H93A H 1.092337 0.408570 0.886076 0.232 Uiso 1 1 calc R U . . .
H93B H 1.073526 0.404526 0.926521 0.232 Uiso 1 1 calc R U . . .
C94 C 1.1606(6) 0.3980(6) 0.9380(4) 0.207(3) Uani 1 1 d D U . . .
H94A H 1.190143 0.415457 0.927628 0.248 Uiso 1 1 calc R U . . .
H94B H 1.161846 0.356105 0.934691 0.248 Uiso 1 1 calc R U . . .
C95 C 1.1716(6) 0.4131(8) 0.9823(4) 0.218(3) Uani 1 1 d D U . . .
H95A H 1.152521 0.385482 0.995510 0.262 Uiso 1 1 calc R U . . .
H95B H 1.157144 0.451820 0.984949 0.262 Uiso 1 1 calc R U . . .
C96 C 1.2366(6) 0.4105(7) 1.0016(5) 0.225(3) Uani 1 1 d D U . . .
H96A H 1.255862 0.403732 0.980746 0.270 Uiso 1 1 calc R U . . .
H96B H 1.247430 0.379820 1.022271 0.270 Uiso 1 1 calc R U . . .
C97 C 1.2525(8) 0.4691(7) 1.0214(6) 0.228(4) Uani 1 1 d D U . . .
H97A H 1.259060 0.496957 1.001767 0.274 Uiso 1 1 calc R U . . .
H97B H 1.221984 0.483791 1.031992 0.274 Uiso 1 1 calc R U . . .
C98 C 1.3073(8) 0.4579(9) 1.0560(5) 0.246(8) Uani 1 1 d D U . . .
H98A H 1.320876 0.493546 1.070556 0.369 Uiso 1 1 calc R U . . .
H98B H 1.299839 0.429895 1.074776 0.369 Uiso 1 1 calc R U . . .
H98C H 1.336646 0.442966 1.044770 0.369 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
Br1 C3 1.872(6) . ?
Br1' C4 1.898(6) . ?
Cl1 C18 1.730(8) . ?
Cl2 C19 1.721(7) . ?
Cl3 C37 1.711(9) . ?
Cl4 C38 1.711(8) . ?
S1 C7 1.733(5) . ?
S1 C10 1.750(5) . ?
S2 C9 1.719(5) . ?
S2 C12 1.770(5) . ?
S3 C26 1.734(6) . ?
S3 C29 1.752(8) . ?
S4 C28 1.702(7) . ?
S4 C31 1.762(6) . ?
O1 C15 1.218(7) . ?
O2 C34 1.213(7) . ?
N1 C8 1.375(6) . ?
N1 C1 1.408(6) . ?
N1 C45 1.447(7) . ?
N2 C27 1.381(7) . ?
N2 C6 1.401(7) . ?
N2 C72 1.437(7) . ?
N3 C24 1.142(9) . ?
N4 C25 1.161(8) . ?
N5 C43 1.127(11) . ?
N6 C44 1.164(10) . ?
C1 C6 1.434(7) . ?
C1 C2 1.440(8) . ?
C2 C3 1.395(8) . ?
C2 C7 1.411(7) . ?
C3 C4 1.363(8) . ?
C4 C5 1.381(9) . ?
C5 C26 1.428(8) . ?
C5 C6 1.444(8) . ?
C7 C8 1.372(7) . ?
C8 C9 1.420(7) . ?
C9 C10 1.386(7) . ?
C10 C11 1.399(7) . ?
C11 C12 1.413(7) . ?
C11 C61 1.514(6) . ?
C12 C13 1.392(7) . ?
C13 C14 1.382(7) . ?
C14 C22 1.461(7) . ?
C14 C15 1.476(8) . ?
C15 C16 1.474(7) . ?
C16 C17 1.381(9) . ?
C16 C21 1.403(9) . ?
C17 C18 1.384(9) . ?
C18 C19 1.390(11) . ?
C19 C20 1.360(10) . ?
C20 C21 1.390(8) . ?
C21 C22 1.465(8) . ?
C22 C23 1.367(8) . ?
C23 C25 1.432(8) . ?
C23 C24 1.437(10) . ?
C26 C27 1.364(10) . ?
C27 C28 1.411(8) . ?
C28 C29 1.418(9) . ?
C29 C30 1.412(9) . ?
C30 C31 1.434(11) . ?
C30 C88 1.511(8) . ?
C31 C32 1.387(9) . ?
C32 C33 1.401(10) . ?
C33 C34 1.454(10) . ?
C33 C41 1.474(8) . ?
C34 C35 1.492(9) . ?
C35 C36 1.347(10) . ?
C35 C40 1.410(8) . ?
C36 C37 1.387(10) . ?
C37 C38 1.395(10) . ?
C38 C39 1.351(11) . ?
C39 C40 1.407(10) . ?
C40 C41 1.479(11) . ?
C41 C42 1.361(10) . ?
C42 C43 1.447(13) . ?
C42 C44 1.445(9) . ?
C45 C46 1.588(9) . ?
C46 C47 1.529(7) . ?
C46 C53 1.539(8) . ?
C47 C48 1.532(8) . ?
C48 C49 1.477(9) . ?
C49 C50 1.535(9) . ?
C50 C51 1.543(10) . ?
C51 C52 1.522(10) . ?
C53 C54 1.502(8) . ?
C54 C55 1.500(8) . ?
C55 C56 1.525(9) . ?
C56 C57 1.514(9) . ?
C57 C58 1.524(10) . ?
C58 C59 1.530(10) . ?
C59 C60 1.528(10) . ?
C61 C62 1.501(8) . ?
C62 C63 1.521(9) . ?
C63 C64 1.523(10) . ?
C64 C65 1.528(10) . ?
C65 C66 1.525(10) . ?
C66 C67 1.527(10) . ?
C67 C68 1.524(10) . ?
C68 C69 1.537(10) . ?
C69 C70 1.529(10) . ?
C70 C71 1.537(10) . ?
C72 C73 1.603(8) . ?
C73 C74 1.520(6) . ?
C73 C80 1.527(7) . ?
C74 C75 1.503(7) . ?
C75 C76 1.520(8) . ?
C76 C77 1.517(8) . ?
C77 C78 1.524(9) . ?
C78 C79 1.525(9) . ?
C80 C81 1.498(7) . ?
C81 C82 1.515(8) . ?
C82 C83 1.533(9) . ?
C83 C84 1.529(9) . ?
C84 C85 1.532(9) . ?
C85 C86 1.517(10) . ?
C86 C87 1.552(10) . ?
C88 C89 1.469(8) . ?
C89 C90 1.503(8) . ?
C90 C91 1.498(9) . ?
C91 C92 1.536(9) . ?
C92 C93 1.477(9) . ?
C93 C94 1.502(9) . ?
C94 C95 1.511(9) . ?
C95 C96 1.529(9) . ?
C96 C97 1.530(10) . ?
C97 C98 1.522(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
C7 S1 C10 88.8(2) . . ?
C9 S2 C12 90.8(2) . . ?
C26 S3 C29 88.9(3) . . ?
C28 S4 C31 91.2(3) . . ?
C8 N1 C1 106.3(4) . . ?
C8 N1 C45 117.8(4) . . ?
C1 N1 C45 135.6(4) . . ?
C27 N2 C6 106.5(5) . . ?
C27 N2 C72 117.9(5) . . ?
C6 N2 C72 135.6(4) . . ?
N1 C1 C6 134.1(5) . . ?
N1 C1 C2 108.4(4) . . ?
C6 C1 C2 117.4(5) . . ?
C3 C2 C7 131.5(5) . . ?
C3 C2 C1 122.6(5) . . ?
C7 C2 C1 105.9(4) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 Br1 120.9(4) . . ?
C2 C3 Br1 118.4(4) . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 Br1' 119.7(5) . . ?
C5 C4 Br1' 121.3(4) . . ?
C4 C5 C26 130.9(5) . . ?
C4 C5 C6 124.2(5) . . ?
C26 C5 C6 105.0(5) . . ?
N2 C6 C1 134.6(5) . . ?
N2 C6 C5 108.9(4) . . ?
C1 C6 C5 116.4(5) . . ?
C8 C7 C2 107.8(5) . . ?
C8 C7 S1 114.0(4) . . ?
C2 C7 S1 138.2(4) . . ?
C7 C8 N1 111.5(4) . . ?
C7 C8 C9 112.6(5) . . ?
N1 C8 C9 135.8(5) . . ?
C10 C9 C8 110.7(4) . . ?
C10 C9 S2 111.8(4) . . ?
C8 C9 S2 137.5(4) . . ?
C9 C10 C11 115.2(4) . . ?
C9 C10 S1 113.9(4) . . ?
C11 C10 S1 130.8(4) . . ?
C10 C11 C12 110.4(4) . . ?
C10 C11 C61 122.3(5) . . ?
C12 C11 C61 127.2(5) . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 S2 126.3(4) . . ?
C11 C12 S2 111.7(4) . . ?
C14 C13 C12 135.9(5) . . ?
C13 C14 C22 126.8(5) . . ?
C13 C14 C15 126.1(5) . . ?
C22 C14 C15 107.1(4) . . ?
O1 C15 C16 124.5(5) . . ?
O1 C15 C14 128.5(5) . . ?
C16 C15 C14 107.0(5) . . ?
C17 C16 C21 123.1(5) . . ?
C17 C16 C15 127.7(6) . . ?
C21 C16 C15 109.1(5) . . ?
C16 C17 C18 117.3(7) . . ?
C17 C18 C19 121.0(7) . . ?
C17 C18 Cl1 118.7(6) . . ?
C19 C18 Cl1 120.3(5) . . ?
C20 C19 C18 120.2(6) . . ?
C20 C19 Cl2 118.5(6) . . ?
C18 C19 Cl2 121.2(6) . . ?
C19 C20 C21 121.5(7) . . ?
C20 C21 C16 116.8(6) . . ?
C20 C21 C22 134.1(6) . . ?
C16 C21 C22 109.1(5) . . ?
C23 C22 C14 128.0(5) . . ?
C23 C22 C21 124.2(5) . . ?
C14 C22 C21 107.8(5) . . ?
C22 C23 C25 124.7(6) . . ?
C22 C23 C24 125.4(5) . . ?
C25 C23 C24 109.9(5) . . ?
N3 C24 C23 178.2(8) . . ?
N4 C25 C23 179.4(8) . . ?
C27 C26 C5 108.2(5) . . ?
C27 C26 S3 114.2(5) . . ?
C5 C26 S3 137.6(5) . . ?
C26 C27 N2 111.5(5) . . ?
C26 C27 C28 113.7(5) . . ?
N2 C27 C28 134.8(6) . . ?
C27 C28 C29 109.7(6) . . ?
C27 C28 S4 138.0(5) . . ?
C29 C28 S4 112.2(5) . . ?
C30 C29 C28 114.6(7) . . ?
C30 C29 S3 131.8(6) . . ?
C28 C29 S3 113.5(5) . . ?
C29 C30 C31 109.2(6) . . ?
C29 C30 C88 123.6(8) . . ?
C31 C30 C88 126.9(7) . . ?
C32 C31 C30 121.1(6) . . ?
C32 C31 S4 126.2(6) . . ?
C30 C31 S4 112.7(5) . . ?
C31 C32 C33 135.0(6) . . ?
C32 C33 C34 125.9(5) . . ?
C32 C33 C41 125.1(6) . . ?
C34 C33 C41 109.0(6) . . ?
O2 C34 C33 129.8(7) . . ?
O2 C34 C35 123.5(6) . . ?
C33 C34 C35 106.7(5) . . ?
C36 C35 C40 123.4(6) . . ?
C36 C35 C34 128.0(6) . . ?
C40 C35 C34 108.6(6) . . ?
C35 C36 C37 119.2(6) . . ?
C36 C37 C38 119.1(7) . . ?
C36 C37 Cl3 120.5(6) . . ?
C38 C37 Cl3 120.5(6) . . ?
C39 C38 C37 121.4(7) . . ?
C39 C38 Cl4 117.9(6) . . ?
C37 C38 Cl4 120.7(7) . . ?
C38 C39 C40 120.8(7) . . ?
C39 C40 C35 116.1(7) . . ?
C39 C40 C41 134.2(6) . . ?
C35 C40 C41 109.7(6) . . ?
C42 C41 C33 127.8(7) . . ?
C42 C41 C40 126.1(6) . . ?
C33 C41 C40 106.1(5) . . ?
C41 C42 C43 128.0(6) . . ?
C41 C42 C44 122.6(8) . . ?
C43 C42 C44 109.4(6) . . ?
N5 C43 C42 179.9(10) . . ?
N6 C44 C42 178.8(10) . . ?
N1 C45 C46 117.7(5) . . ?
C47 C46 C53 116.3(7) . . ?
C47 C46 C45 106.9(5) . . ?
C53 C46 C45 111.9(6) . . ?
C46 C47 C48 108.3(6) . . ?
C49 C48 C47 107.7(7) . . ?
C48 C49 C50 109.0(8) . . ?
C49 C50 C51 101.8(8) . . ?
C52 C51 C50 103.6(9) . . ?
C54 C53 C46 109.3(6) . . ?
C55 C54 C53 111.0(7) . . ?
C54 C55 C56 106.3(7) . . ?
C57 C56 C55 106.3(8) . . ?
C56 C57 C58 104.9(9) . . ?
C57 C58 C59 103.9(9) . . ?
C60 C59 C58 103.5(9) . . ?
C62 C61 C11 112.3(5) . . ?
C61 C62 C63 109.9(8) . . ?
C62 C63 C64 108.1(10) . . ?
C63 C64 C65 104.3(11) . . ?
C66 C65 C64 105.3(11) . . ?
C65 C66 C67 103.6(12) . . ?
C68 C67 C66 106.0(12) . . ?
C67 C68 C69 103.6(12) . . ?
C70 C69 C68 105.5(13) . . ?
C69 C70 C71 103.4(13) . . ?
N2 C72 C73 116.5(5) . . ?
C74 C73 C80 120.1(6) . . ?
C74 C73 C72 110.1(5) . . ?
C80 C73 C72 105.8(5) . . ?
C75 C74 C73 111.1(5) . . ?
C74 C75 C76 108.7(6) . . ?
C77 C76 C75 108.1(7) . . ?
C76 C77 C78 105.7(8) . . ?
C77 C78 C79 105.4(9) . . ?
C81 C80 C73 112.8(5) . . ?
C80 C81 C82 109.1(6) . . ?
C81 C82 C83 107.4(7) . . ?
C84 C83 C82 104.4(7) . . ?
C83 C84 C85 103.0(8) . . ?
C86 C85 C84 103.3(8) . . ?
C85 C86 C87 102.6(8) . . ?
C89 C88 C30 111.2(7) . . ?
C88 C89 C90 110.0(7) . . ?
C91 C90 C89 110.7(8) . . ?
C90 C91 C92 105.5(7) . . ?
C93 C92 C91 108.4(7) . . ?
C92 C93 C94 110.4(8) . . ?
C93 C94 C95 107.4(8) . . ?
C94 C95 C96 105.7(8) . . ?
C95 C96 C97 104.4(8) . . ?
C98 C97 C96 103.7(8) . . ?

_refine_diff_density_max         2.573
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.152



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic22607_sq
_database_code_depnum_ccdc_archive 'CCDC 2452219'
loop_
_audit_author_name
_audit_author_address
'Su-Ying Chien'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H119 Br F4 N6 O2 S4'
_chemical_formula_weight         1697.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.2852(5)
_cell_length_b                   21.6188(6)
_cell_length_c                   32.1696(7)
_cell_angle_alpha                92.4978(11)
_cell_angle_beta                 91.3722(11)
_cell_angle_gamma                103.5623(13)
_cell_volume                     14367.8(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21821
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      66.47

_exptl_crystal_description       Lath
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    1.846
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3335
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86412
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             54069
_reflns_number_gt                22689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         54069
_refine_ls_number_parameters     2681
_refine_ls_number_restraints     1116
_refine_ls_R_factor_all          0.2729
_refine_ls_R_factor_gt           0.1947
_refine_ls_wR_factor_ref         0.5356
_refine_ls_wR_factor_gt          0.4820
_refine_ls_goodness_of_fit_ref   1.661
_refine_ls_restrained_S_all      1.736
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003

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
Br1A Br 0.19972(11) -0.53853(9) 1.42588(6) 0.1182(6) Uani 0.6321(19) 1 d . . P
A 1
Br2A Br 0.14752(19) -0.55164(16) 1.52306(10) 0.1182(6) Uani 0.3679(19) 1 d . .
P A 2
S1A S 0.27275(13) -0.41860(13) 1.36141(7) 0.0947(7) Uani 1 1 d . . . . .
S2A S 0.36345(11) -0.22310(12) 1.36471(6) 0.0878(7) Uani 1 1 d . . . . .
S3A S 0.14227(13) -0.45490(12) 1.61042(7) 0.0962(7) Uani 1 1 d . . . . .
S4A S 0.18218(11) -0.26196(12) 1.65143(6) 0.0876(7) Uani 1 1 d . . . . .
O1A O 0.4057(3) -0.1022(3) 1.3402(2) 0.104(2) Uani 1 1 d . . . . .
O2A O 0.1845(3) -0.1518(3) 1.69643(18) 0.104(2) Uani 1 1 d . . . . .
N1A N 0.2968(3) -0.2997(3) 1.45785(19) 0.0802(18) Uani 1 1 d . . . . .
N2A N 0.2320(3) -0.3116(3) 1.5498(2) 0.0827(19) Uani 1 1 d . . . . .
C1A C 0.2603(4) -0.3522(5) 1.4782(3) 0.082(2) Uani 1 1 d . . . . .
C2A C 0.2452(4) -0.4077(5) 1.4507(3) 0.084(2) Uani 1 1 d . . . . .
C3A C 0.2112(5) -0.4665(5) 1.4641(3) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.203154 -0.503103 1.445529 0.114 Uiso 0.3679(19) 1 calc R U P A 2
C4A C 0.1898(5) -0.4718(5) 1.5033(3) 0.096(3) Uani 1 1 d . . . . .
H4A H 0.167339 -0.512064 1.512190 0.115 Uiso 0.6321(19) 1 calc R U P A 1
C5A C 0.2004(4) -0.4195(4) 1.5301(3) 0.082(2) Uani 1 1 d . . . . .
C6A C 0.2348(4) -0.3557(5) 1.5179(3) 0.087(3) Uani 1 1 d . . . . .
C7A C 0.2709(5) -0.3878(5) 1.4122(3) 0.090(3) Uani 1 1 d . . . . .
C8A C 0.3018(4) -0.3229(5) 1.4168(3) 0.087(2) Uani 1 1 d . . . . .
C9A C 0.3265(4) -0.2978(4) 1.3798(2) 0.078(2) Uani 1 1 d . . . . .
C10A C 0.3162(4) -0.3421(5) 1.3478(3) 0.088(3) Uani 1 1 d . . . . .
C11A C 0.3346(5) -0.3192(5) 1.3080(3) 0.093(3) Uani 1 1 d D . . . .
C12A C 0.3633(4) -0.2542(6) 1.3120(3) 0.091(3) Uani 1 1 d . . . . .
C13A C 0.3872(5) -0.2173(6) 1.2800(3) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.384487 -0.242825 1.254869 0.117 Uiso 1 1 calc R U . . .
C14A C 0.4142(4) -0.1545(6) 1.2729(3) 0.089(3) Uani 1 1 d . . . . .
C15A C 0.4175(4) -0.1026(5) 1.3025(3) 0.095(3) Uani 1 1 d . . . . .
C16A C 0.4415(4) -0.0423(7) 1.2820(3) 0.101(3) Uani 1 1 d . . . . .
C17A C 0.4508(5) 0.0183(7) 1.2978(4) 0.114(4) Uani 1 1 d . . . . .
H17A H 0.440589 0.028542 1.325431 0.137 Uiso 1 1 calc R U . . .
C18A C 0.4763(5) 0.0639(7) 1.2703(5) 0.122(4) Uani 1 1 d . . . . .
C19A C 0.4896(5) 0.0534(7) 1.2328(5) 0.115(4) Uani 1 1 d . . . . .
C20A C 0.4806(5) -0.0034(6) 1.2169(3) 0.102(3) Uani 1 1 d . U . . .
H20A H 0.491786 -0.009774 1.188884 0.122 Uiso 1 1 calc R U . . .
C21A C 0.4538(4) -0.0584(6) 1.2407(3) 0.099(3) Uani 1 1 d . U . . .
C22A C 0.4395(4) -0.1248(5) 1.2339(3) 0.093(3) Uani 1 1 d . U . . .
C23A C 0.4464(5) -0.1572(6) 1.1973(3) 0.106(3) Uani 1 1 d D U . . .
C24A C 0.4346(7) -0.2243(7) 1.1885(4) 0.128(4) Uani 1 1 d D U . . .
C25A C 0.4697(6) -0.1311(6) 1.1591(3) 0.135(5) Uani 1 1 d D . . . .
F1A F 0.4860(4) 0.1280(5) 1.2873(3) 0.159(3) Uani 1 1 d . . . . .
F2A F 0.5151(3) 0.1027(4) 1.2089(3) 0.151(3) Uani 1 1 d . . . . .
N3A N 0.4217(8) -0.2764(8) 1.1849(4) 0.174(5) Uani 1 1 d . . . . .
N4A N 0.4896(6) -0.1040(7) 1.1312(3) 0.166(5) Uani 1 1 d . . . . .
C26A C 0.1810(4) -0.4101(5) 1.5720(3) 0.089(3) Uani 1 1 d . . . . .
C27A C 0.1989(4) -0.3449(4) 1.5823(2) 0.081(2) Uani 1 1 d . . . . .
C28A C 0.1793(4) -0.3305(5) 1.6207(3) 0.091(3) Uani 1 1 d . . . . .
C29A C 0.1499(4) -0.3843(4) 1.6419(3) 0.084(2) Uani 1 1 d . . . . .
C30A C 0.1296(4) -0.3739(5) 1.6811(3) 0.089(3) Uani 1 1 d . . . . .
C31A C 0.1435(4) -0.3072(5) 1.6910(2) 0.094(3) Uani 1 1 d . . . . .
C32A C 0.1282(4) -0.2808(5) 1.7299(3) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.109001 -0.313680 1.747451 0.116 Uiso 1 1 calc R U . . .
C33A C 0.1327(4) -0.2240(5) 1.7488(2) 0.086(3) Uani 1 1 d . . . . .
C34A C 0.1639(4) -0.1628(5) 1.7313(3) 0.086(2) Uani 1 1 d . . . . .
C35A C 0.1657(4) -0.1116(5) 1.7627(3) 0.087(3) Uani 1 1 d . . . . .
C36A C 0.1898(4) -0.0482(5) 1.7593(3) 0.089(3) Uani 1 1 d . . . . .
H36A H 0.209106 -0.031965 1.734514 0.107 Uiso 1 1 calc R U . . .
C37A C 0.1852(5) -0.0064(6) 1.7943(3) 0.094(3) Uani 1 1 d . . . . .
C38A C 0.1598(5) -0.0320(6) 1.8296(3) 0.097(3) Uani 1 1 d . . . . .
C39A C 0.1377(5) -0.0926(6) 1.8339(3) 0.112(4) Uani 1 1 d . . . . .
H39A H 0.120962 -0.107173 1.859795 0.135 Uiso 1 1 calc R U . . .
C40A C 0.1382(4) -0.1394(5) 1.7989(2) 0.087(2) Uani 1 1 d . . . . .
C41A C 0.1165(4) -0.2090(5) 1.7915(3) 0.090(3) Uani 1 1 d . . . . .
C42A C 0.0826(5) -0.2487(5) 1.8186(2) 0.092(3) Uani 1 1 d D . . . .
C43A C 0.0533(5) -0.3162(6) 1.8104(3) 0.115(4) Uani 1 1 d D . . . .
C44A C 0.0630(6) -0.2305(5) 1.8587(3) 0.119(4) Uani 1 1 d D . . . .
F3A F 0.2043(3) 0.0538(3) 1.79219(18) 0.1111(17) Uani 1 1 d . . . . .
F4A F 0.1562(3) 0.0058(3) 1.86198(17) 0.1168(18) Uani 1 1 d . . . . .
N5A N 0.0346(6) -0.3714(6) 1.8035(3) 0.150(5) Uani 1 1 d . . . . .
N6A N 0.0488(7) -0.2119(6) 1.8903(3) 0.162(5) Uani 1 1 d . . . . .
C45A C 0.3498(4) -0.2505(4) 1.4748(3) 0.101(3) Uani 1 1 d D . . . .
H45A H 0.331798 -0.216497 1.487973 0.121 Uiso 1 1 calc R U . . .
H45B H 0.375865 -0.231820 1.451362 0.121 Uiso 1 1 calc R U . . .
C46A C 0.3954(4) -0.2697(5) 1.5068(3) 0.128(4) Uani 1 1 d D . . . .
H46A H 0.367935 -0.285078 1.530745 0.154 Uiso 1 1 calc R U . . .
C47A C 0.4445(5) -0.2091(6) 1.5239(4) 0.144(5) Uani 1 1 d D . . . .
H47A H 0.470768 -0.188642 1.501121 0.173 Uiso 1 1 calc R U . . .
H47B H 0.421328 -0.178382 1.536233 0.173 Uiso 1 1 calc R U . . .
C48A C 0.4883(9) -0.2279(7) 1.5572(6) 0.235(6) Uani 1 1 d D U . . .
H48A H 0.517311 -0.251994 1.543939 0.282 Uiso 1 1 calc R U . . .
H48B H 0.461645 -0.255502 1.577104 0.282 Uiso 1 1 calc R U . . .
C49A C 0.5290(10) -0.1672(8) 1.5807(7) 0.278(8) Uani 1 1 d D U . . .
H49A H 0.500356 -0.142027 1.593322 0.333 Uiso 1 1 calc R U . . .
H49B H 0.557442 -0.140236 1.561245 0.333 Uiso 1 1 calc R U . . .
C50A C 0.5699(8) -0.1893(8) 1.6148(5) 0.235(6) Uani 1 1 d D U . . .
H50A H 0.543433 -0.201256 1.639402 0.282 Uiso 1 1 calc R U . . .
H50B H 0.584468 -0.227075 1.604250 0.282 Uiso 1 1 calc R U . . .
C51A C 0.6284(9) -0.1353(8) 1.6273(7) 0.278(8) Uani 1 1 d D U . . .
H51A H 0.614839 -0.102240 1.644778 0.333 Uiso 1 1 calc R U . . .
H51B H 0.648210 -0.115408 1.602125 0.333 Uiso 1 1 calc R U . . .
C52A C 0.6784(8) -0.1627(11) 1.6520(7) 0.300 Uiso 1 1 d D U . . .
H52A H 0.716142 -0.128332 1.660116 0.450 Uiso 1 1 calc R U . . .
H52B H 0.658608 -0.182021 1.676976 0.450 Uiso 1 1 calc R U . . .
H52C H 0.691883 -0.195151 1.634445 0.450 Uiso 1 1 calc R U . . .
C53A C 0.4188(5) -0.3274(5) 1.4901(3) 0.140(5) Uani 1 1 d D . . . .
H53A H 0.381323 -0.361785 1.480219 0.168 Uiso 1 1 calc R U . . .
H53B H 0.442253 -0.343620 1.512488 0.168 Uiso 1 1 calc R U . . .
C54A C 0.4640(7) -0.3074(6) 1.4538(4) 0.185(6) Uani 1 1 d D U . . .
H54A H 0.498156 -0.269062 1.462422 0.222 Uiso 1 1 calc R U . . .
H54B H 0.439188 -0.297343 1.429668 0.222 Uiso 1 1 calc R U . . .
C55A C 0.4947(6) -0.3634(7) 1.4419(4) 0.172(6) Uani 1 1 d D . . . .
H55A H 0.532930 -0.348226 1.424957 0.206 Uiso 1 1 calc R U . . .
H55B H 0.509043 -0.380969 1.467424 0.206 Uiso 1 1 calc R U . . .
C56A C 0.4446(7) -0.4153(7) 1.4170(5) 0.193(8) Uani 1 1 d D . . . .
H56A H 0.407669 -0.432721 1.434641 0.232 Uiso 1 1 calc R U . . .
H56B H 0.428016 -0.397158 1.392515 0.232 Uiso 1 1 calc R U . . .
C57A C 0.4773(10) -0.4685(7) 1.4029(5) 0.243(10) Uani 1 1 d D U . . .
H57A H 0.446324 -0.510424 1.403642 0.292 Uiso 1 1 calc R U . . .
H57B H 0.514643 -0.468423 1.421882 0.292 Uiso 1 1 calc R U . . .
C58A C 0.5002(12) -0.4569(9) 1.3583(5) 0.300 Uiso 1 1 d D U . . .
H58A H 0.528314 -0.413490 1.357103 0.360 Uiso 1 1 calc R U . . .
H58B H 0.462577 -0.460637 1.338936 0.360 Uiso 1 1 calc R U . . .
C59A C 0.5381(9) -0.5069(11) 1.3458(7) 0.300 Uiso 1 1 d D U . . .
H59A H 0.560519 -0.518426 1.370614 0.360 Uiso 1 1 calc R U . . .
H59B H 0.571022 -0.489502 1.325475 0.360 Uiso 1 1 calc R U . . .
C60A C 0.4897(13) -0.5664(10) 1.3263(8) 0.300 Uiso 1 1 d D U . . .
H60A H 0.512990 -0.598884 1.318086 0.450 Uiso 1 1 calc R U . . .
H60B H 0.457505 -0.583467 1.346666 0.450 Uiso 1 1 calc R U . . .
H60C H 0.467972 -0.554643 1.301681 0.450 Uiso 1 1 calc R U . . .
C61A C 0.3252(5) -0.3616(5) 1.2702(3) 0.103(3) Uani 1 1 d D . . . .
H61A H 0.323026 -0.336025 1.245628 0.124 Uiso 1 1 calc R U . . .
H61B H 0.283255 -0.393068 1.271363 0.124 Uiso 1 1 calc R U . . .
C62A C 0.3787(6) -0.3975(6) 1.2642(3) 0.138(4) Uani 1 1 d D . . . .
H62A H 0.421267 -0.366661 1.264247 0.166 Uiso 1 1 calc R U . . .
H62B H 0.379340 -0.425781 1.287547 0.166 Uiso 1 1 calc R U . . .
C63A C 0.3669(8) -0.4368(7) 1.2233(4) 0.184(7) Uani 1 1 d D . . . .
H63A H 0.371396 -0.407954 1.199878 0.221 Uiso 1 1 calc R U . . .
H63B H 0.322275 -0.463673 1.221942 0.221 Uiso 1 1 calc R U . . .
C64A C 0.4154(11) -0.4796(12) 1.2189(7) 0.351(19) Uani 1 1 d D . . . .
H64A H 0.459865 -0.453235 1.216504 0.421 Uiso 1 1 calc R U . . .
H64B H 0.414461 -0.505794 1.243423 0.421 Uiso 1 1 calc R U . . .
C65A C 0.3946(9) -0.5223(8) 1.1793(5) 0.300 Uiso 1 1 d D U . . .
H65A H 0.347520 -0.541381 1.179790 0.360 Uiso 1 1 calc R U . . .
H65B H 0.402351 -0.495743 1.154775 0.360 Uiso 1 1 calc R U . . .
C66A C 0.4296(11) -0.5748(8) 1.1744(5) 0.300 Uiso 1 1 d D U . . .
H66A H 0.413476 -0.607460 1.194746 0.360 Uiso 1 1 calc R U . . .
H66B H 0.476304 -0.557246 1.180686 0.360 Uiso 1 1 calc R U . . .
C67A C 0.4204(11) -0.6064(7) 1.1303(5) 0.300 Uiso 1 1 d D U . . .
H67A H 0.463040 -0.599139 1.117314 0.360 Uiso 1 1 calc R U . . .
H67B H 0.404151 -0.652961 1.132380 0.360 Uiso 1 1 calc R U . . .
C68A C 0.3749(8) -0.5826(9) 1.1027(5) 0.300 Uiso 1 1 d D U . . .
H68A H 0.341351 -0.571041 1.120214 0.360 Uiso 1 1 calc R U . . .
H68B H 0.352944 -0.618096 1.083151 0.360 Uiso 1 1 calc R U . . .
C69A C 0.4037(8) -0.5264(10) 1.0778(5) 0.300 Uiso 1 1 d D U . . .
H69A H 0.376814 -0.494894 1.080180 0.360 Uiso 1 1 calc R U . . .
H69B H 0.403088 -0.540711 1.048052 0.360 Uiso 1 1 calc R U . . .
C70A C 0.4738(9) -0.4940(7) 1.0921(6) 0.300 Uiso 1 1 d D U . . .
H70A H 0.482058 -0.504164 1.121178 0.360 Uiso 1 1 calc R U . . .
H70B H 0.481381 -0.447226 1.090795 0.360 Uiso 1 1 calc R U . . .
C71A C 0.5192(7) -0.5199(10) 1.0625(5) 0.300 Uiso 1 1 d D U . . .
H71A H 0.564295 -0.500241 1.070727 0.450 Uiso 1 1 calc R U . . .
H71B H 0.511258 -0.566218 1.064106 0.450 Uiso 1 1 calc R U . . .
H71C H 0.510584 -0.509525 1.033853 0.450 Uiso 1 1 calc R U . . .
C72A C 0.2480(4) -0.2415(4) 1.5533(3) 0.110(3) Uani 1 1 d D . . . .
H72A H 0.290375 -0.225924 1.540593 0.132 Uiso 1 1 calc R U . . .
H72B H 0.253407 -0.228030 1.583212 0.132 Uiso 1 1 calc R U . . .
C73A C 0.2000(6) -0.2082(4) 1.5335(4) 0.188(6) Uani 1 1 d D U . . .
H73A H 0.217838 -0.209979 1.505153 0.225 Uiso 1 1 calc R U . . .
C74A C 0.1364(5) -0.2548(6) 1.5212(6) 0.222(8) Uani 1 1 d D U . . .
H74A H 0.114608 -0.272211 1.546495 0.266 Uiso 1 1 calc R U . . .
H74B H 0.144606 -0.290654 1.503723 0.266 Uiso 1 1 calc R U . . .
C75A C 0.0930(6) -0.2205(7) 1.4971(5) 0.244(7) Uani 1 1 d D U . . .
H75A H 0.102334 -0.175224 1.507037 0.293 Uiso 1 1 calc R U . . .
H75B H 0.102527 -0.222213 1.467139 0.293 Uiso 1 1 calc R U . . .
C76A C 0.0222(6) -0.2513(6) 1.5028(6) 0.244(7) Uani 1 1 d D U . . .
H76A H 0.008429 -0.233592 1.528996 0.293 Uiso 1 1 calc R U . . .
H76B H -0.003702 -0.239881 1.479591 0.293 Uiso 1 1 calc R U . . .
C77A C 0.0081(6) -0.3220(6) 1.5041(4) 0.300 Uiso 1 1 d D U . . .
H77A H 0.048106 -0.335665 1.497469 0.360 Uiso 1 1 calc R U . . .
H77B H -0.002383 -0.333408 1.532985 0.360 Uiso 1 1 calc R U . . .
C78A C -0.0450(5) -0.3594(7) 1.4760(5) 0.300 Uiso 1 1 d D U . . .
H78A H -0.086571 -0.352876 1.486164 0.360 Uiso 1 1 calc R U . . .
H78B H -0.045793 -0.405185 1.477842 0.360 Uiso 1 1 calc R U . . .
C79A C -0.0404(7) -0.3433(9) 1.4306(5) 0.300 Uiso 1 1 d D U . . .
H79A H -0.077240 -0.370275 1.414617 0.450 Uiso 1 1 calc R U . . .
H79B H -0.040921 -0.298437 1.428153 0.450 Uiso 1 1 calc R U . . .
H79C H -0.000047 -0.350870 1.419811 0.450 Uiso 1 1 calc R U . . .
C80A C 0.2242(8) -0.1355(4) 1.5395(3) 0.171(6) Uani 1 1 d D U . . .
H80A H 0.269138 -0.122708 1.530016 0.205 Uiso 1 1 calc R U . . .
H80B H 0.196953 -0.114804 1.522036 0.205 Uiso 1 1 calc R U . . .
C81A C 0.2223(6) -0.1126(4) 1.5848(3) 0.125(4) Uani 1 1 d D . . . .
H81A H 0.256887 -0.124819 1.601429 0.151 Uiso 1 1 calc R U . . .
H81B H 0.180182 -0.132922 1.596347 0.151 Uiso 1 1 calc R U . . .
C82A C 0.2320(8) -0.0400(4) 1.5876(3) 0.148(5) Uani 1 1 d D . . . .
H82A H 0.272633 -0.020369 1.574018 0.178 Uiso 1 1 calc R U . . .
H82B H 0.195909 -0.028519 1.572146 0.178 Uiso 1 1 calc R U . . .
C83A C 0.2350(6) -0.0133(4) 1.6322(3) 0.136(4) Uani 1 1 d D . . . .
H83A H 0.270542 -0.025304 1.647854 0.163 Uiso 1 1 calc R U . . .
H83B H 0.193964 -0.031820 1.645599 0.163 Uiso 1 1 calc R U . . .
C84A C 0.2463(6) 0.0592(4) 1.6336(3) 0.131(4) Uani 1 1 d D . . . .
H84A H 0.289373 0.077840 1.622777 0.157 Uiso 1 1 calc R U . . .
H84B H 0.213372 0.071234 1.615390 0.157 Uiso 1 1 calc R U . . .
C85A C 0.2424(6) 0.0865(5) 1.6778(4) 0.144(5) Uani 1 1 d D . . . .
H85A H 0.197987 0.071389 1.687617 0.173 Uiso 1 1 calc R U . . .
H85B H 0.272241 0.071024 1.696630 0.173 Uiso 1 1 calc R U . . .
C86A C 0.2603(8) 0.1591(5) 1.6795(4) 0.180(6) Uani 1 1 d D . . . .
H86A H 0.231135 0.174779 1.660361 0.216 Uiso 1 1 calc R U . . .
H86B H 0.305177 0.174438 1.670445 0.216 Uiso 1 1 calc R U . . .
C87A C 0.2547(10) 0.1856(7) 1.7242(5) 0.230(9) Uani 1 1 d D U . . .
H87A H 0.266310 0.232249 1.724874 0.345 Uiso 1 1 calc R U . . .
H87B H 0.210142 0.170830 1.732983 0.345 Uiso 1 1 calc R U . . .
H87C H 0.284052 0.170490 1.743049 0.345 Uiso 1 1 calc R U . . .
C88A C 0.1021(4) -0.4260(5) 1.7088(3) 0.101(3) Uani 1 1 d D . . . .
H88A H 0.071085 -0.459973 1.692290 0.121 Uiso 1 1 calc R U . . .
H88B H 0.077782 -0.409072 1.730664 0.121 Uiso 1 1 calc R U . . .
C89A C 0.1530(6) -0.4552(5) 1.7298(4) 0.154(5) Uani 1 1 d D U . . .
H89A H 0.179217 -0.470299 1.708284 0.184 Uiso 1 1 calc R U . . .
H89B H 0.131233 -0.492259 1.745362 0.184 Uiso 1 1 calc R U . . .
C90A C 0.1969(7) -0.4055(6) 1.7596(4) 0.184(6) Uani 1 1 d D U . . .
H90A H 0.171775 -0.393509 1.782802 0.221 Uiso 1 1 calc R U . . .
H90B H 0.215815 -0.366700 1.744683 0.221 Uiso 1 1 calc R U . . .
C91A C 0.2513(7) -0.4352(11) 1.7765(5) 0.290(13) Uani 1 1 d D U . . .
H91A H 0.291077 -0.401609 1.783062 0.347 Uiso 1 1 calc R U . . .
H91B H 0.261172 -0.466097 1.755525 0.347 Uiso 1 1 calc R U . . .
C92A C 0.2267(8) -0.4693(9) 1.8164(6) 0.300 Uiso 1 1 d D U . . .
H92A H 0.195511 -0.448192 1.830082 0.360 Uiso 1 1 calc R U . . .
H92B H 0.204818 -0.514362 1.809419 0.360 Uiso 1 1 calc R U . . .
C93A C 0.2864(9) -0.4652(11) 1.8456(6) 0.300 Uiso 1 1 d D U . . .
H93A H 0.320193 -0.480397 1.830369 0.360 Uiso 1 1 calc R U . . .
H93B H 0.304423 -0.420475 1.855673 0.360 Uiso 1 1 calc R U . . .
C94A C 0.2651(8) -0.5068(8) 1.8824(4) 0.300 Uiso 1 1 d D U . . .
H94A H 0.230869 -0.544750 1.873188 0.360 Uiso 1 1 calc R U . . .
H94B H 0.247701 -0.482474 1.904266 0.360 Uiso 1 1 calc R U . . .
C95A C 0.3251(9) -0.5277(8) 1.9000(7) 0.300 Uiso 1 1 d D U . . .
H95A H 0.363860 -0.507986 1.884598 0.360 Uiso 1 1 calc R U . . .
H95B H 0.333039 -0.513638 1.929735 0.360 Uiso 1 1 calc R U . . .
C96A C 0.3123(10) -0.6003(8) 1.8951(6) 0.300 Uiso 1 1 d D U . . .
H96A H 0.302738 -0.614326 1.865479 0.360 Uiso 1 1 calc R U . . .
H96B H 0.274376 -0.619870 1.911270 0.360 Uiso 1 1 calc R U . . .
C97A C 0.3719(11) -0.6220(10) 1.9109(7) 0.300 Uiso 1 1 d D U . . .
H97A H 0.411355 -0.596478 1.898636 0.360 Uiso 1 1 calc R U . . .
H97B H 0.367816 -0.667353 1.902303 0.360 Uiso 1 1 calc R U . . .
C98A C 0.3774(10) -0.6132(9) 1.9586(6) 0.300 Uiso 1 1 d D U . . .
H98A H 0.415385 -0.626925 1.968913 0.450 Uiso 1 1 calc R U . . .
H98B H 0.381830 -0.568124 1.966904 0.450 Uiso 1 1 calc R U . . .
H98C H 0.338413 -0.638800 1.970560 0.450 Uiso 1 1 calc R U . . .
Br1B Br 0.01655(8) -0.53792(8) 1.45052(4) 0.1009(5) Uani 0.6641(16) 1 d . . P B
1
Br2B Br 0.07343(16) -0.38579(16) 1.44731(8) 0.1009(5) Uani 0.3359(16) 1 d D . P
B 2
S1B S -0.00601(12) -0.67445(12) 1.38543(6) 0.0910(7) Uani 1 1 d . . . . .
S2B S 0.03840(11) -0.73791(12) 1.26659(7) 0.0890(7) Uani 1 1 d . . . . .
S3B S 0.16118(12) -0.27524(12) 1.37937(7) 0.0893(7) Uani 1 1 d . . . . .
S4B S 0.20910(11) -0.25935(13) 1.25378(7) 0.0897(7) Uani 1 1 d . . . . .
O1B O 0.0510(4) -0.8150(4) 1.2001(2) 0.114(2) Uani 1 1 d . . . . .
O2B O 0.2699(4) -0.2147(5) 1.1843(2) 0.122(2) Uani 1 1 d . . . . .
N1B N 0.0734(3) -0.5661(4) 1.29979(19) 0.086(2) Uani 1 1 d . . . . .
N2B N 0.1263(3) -0.4088(4) 1.29485(18) 0.0816(19) Uani 1 1 d . . . . .
C1B C 0.0759(4) -0.5157(4) 1.3270(2) 0.081(2) Uani 1 1 d . . . . .
C2B C 0.0488(4) -0.5425(5) 1.3659(2) 0.080(2) Uani 1 1 d . . . . .
C3B C 0.0482(5) -0.5021(5) 1.4008(3) 0.089(3) Uani 1 1 d . . . . .
H3B H 0.026190 -0.519068 1.424611 0.106 Uiso 0.3679(19) 1 calc R U P A 2
C4B C 0.0791(5) -0.4375(5) 1.4018(2) 0.087(2) Uani 1 1 d . . . . .
H4B H 0.083023 -0.411615 1.426754 0.105 Uiso 0.6321(19) 1 calc R U P A 1
C5B C 0.1046(4) -0.4118(4) 1.3640(2) 0.082(2) Uani 1 1 d . . . . .
C6B C 0.1009(4) -0.4497(4) 1.3264(2) 0.079(2) Uani 1 1 d . . . . .
C7B C 0.0290(4) -0.6068(5) 1.3594(2) 0.082(2) Uani 1 1 d . . . . .
C8B C 0.0445(4) -0.6239(5) 1.3185(2) 0.084(2) Uani 1 1 d . . . . .
C9B C 0.0305(4) -0.6877(4) 1.3086(3) 0.084(2) Uani 1 1 d . . . . .
C10B C 0.0015(4) -0.7229(5) 1.3414(2) 0.082(2) Uani 1 1 d . . . . .
C11B C -0.0155(4) -0.7900(5) 1.3347(3) 0.088(3) Uani 1 1 d D . . . .
C12B C 0.0019(4) -0.8059(5) 1.2936(3) 0.086(2) Uani 1 1 d . . . . .
C13B C -0.0098(4) -0.8671(5) 1.2797(3) 0.093(3) Uani 1 1 d . . . . .
H13B H -0.028674 -0.895400 1.300229 0.112 Uiso 1 1 calc R U . . .
C14B C -0.0009(4) -0.9007(5) 1.2413(3) 0.090(3) Uani 1 1 d D . . . .
C15B C 0.0283(5) -0.8706(5) 1.2050(3) 0.094(3) Uani 1 1 d D . . . .
C16B C 0.0252(4) -0.9217(5) 1.1717(3) 0.090(3) Uani 1 1 d D . . . .
C17B C 0.0470(5) -0.9132(5) 1.1326(3) 0.107(3) Uani 1 1 d D . . . .
H17B H 0.065245 -0.872205 1.122921 0.128 Uiso 1 1 calc R U . . .
C18B C 0.0407(6) -0.9701(6) 1.1068(3) 0.107(3) Uani 1 1 d D . . . .
C19B C 0.0119(5) -1.0276(6) 1.1228(3) 0.105(3) Uani 1 1 d D . . . .
C20B C -0.0087(5) -1.0336(5) 1.1597(3) 0.098(3) Uani 1 1 d D . . . .
H20B H -0.028350 -1.074888 1.168451 0.118 Uiso 1 1 calc R U . . .
C21B C -0.0029(4) -0.9789(4) 1.1886(3) 0.087(2) Uani 1 1 d D . . . .
C22B C -0.0192(4) -0.9694(4) 1.2311(3) 0.081(2) Uani 1 1 d D . . . .
C23B C -0.0461(4) -1.0159(5) 1.2570(3) 0.100(3) Uani 1 1 d D . . . .
C24B C -0.0647(6) -1.0098(5) 1.3000(3) 0.114(3) Uani 1 1 d D . . . .
C25B C -0.0638(5) -1.0836(5) 1.2452(3) 0.115(3) Uani 1 1 d D . . . .
F1B F 0.0622(4) -0.9651(4) 1.06927(19) 0.145(3) Uani 1 1 d D . . . .
F2B F 0.0038(3) -1.0789(3) 1.0964(2) 0.128(2) Uani 1 1 d D . . . .
N3B N -0.0782(6) -0.9994(5) 1.3332(3) 0.137(4) Uani 1 1 d D . . . .
N4B N -0.0743(6) -1.1375(5) 1.2340(4) 0.141(4) Uani 1 1 d D . . . .
C26B C 0.1352(5) -0.3497(5) 1.3546(3) 0.091(3) Uani 1 1 d . . . . .
C27B C 0.1496(4) -0.3512(5) 1.3123(3) 0.084(2) Uani 1 1 d . . . . .
C28B C 0.1793(4) -0.2890(5) 1.2996(3) 0.085(2) Uani 1 1 d . . . . .
C29B C 0.1882(4) -0.2439(4) 1.3317(3) 0.083(2) Uani 1 1 d . . . . .
C30B C 0.2208(5) -0.1815(5) 1.3209(3) 0.092(3) Uani 1 1 d . . . . .
C31B C 0.2362(4) -0.1847(5) 1.2775(3) 0.092(3) Uani 1 1 d . . . . .
C32B C 0.2626(4) -0.1308(5) 1.2568(3) 0.098(3) Uani 1 1 d . . . . .
H32B H 0.268964 -0.093959 1.275065 0.117 Uiso 1 1 calc R U . . .
C33B C 0.2827(4) -0.1140(6) 1.2170(3) 0.101(3) Uani 1 1 d . . . . .
C34B C 0.2852(5) -0.1588(7) 1.1850(3) 0.098(3) Uani 1 1 d . U . . .
C35B C 0.3107(5) -0.1232(6) 1.1467(4) 0.108(3) Uani 1 1 d . U . . .
C36B C 0.3206(6) -0.1470(7) 1.1079(4) 0.124(4) Uani 1 1 d . U . . .
H36B H 0.309583 -0.191462 1.100889 0.149 Uiso 1 1 calc R U . . .
C37B C 0.3477(6) -0.1026(8) 1.0792(4) 0.128(4) Uani 1 1 d . U . . .
C38B C 0.3615(6) -0.0431(7) 1.0881(4) 0.125(4) Uani 1 1 d . U . . .
C39B C 0.3524(6) -0.0168(6) 1.1264(4) 0.124(4) Uani 1 1 d . U . . .
H39B H 0.363468 0.027935 1.132258 0.148 Uiso 1 1 calc R U . . .
C40B C 0.3244(5) -0.0616(6) 1.1578(4) 0.111(3) Uani 1 1 d . U . . .
C41B C 0.3072(5) -0.0502(6) 1.2023(3) 0.099(3) Uani 1 1 d . U . . .
C42B C 0.3133(5) 0.0063(5) 1.2227(3) 0.105(3) Uani 1 1 d D U . . .
C43B C 0.2976(5) 0.0191(5) 1.2654(4) 0.105(3) Uani 1 1 d D U . . .
C44B C 0.3389(6) 0.0701(5) 1.2074(4) 0.132(4) Uani 1 1 d D U . . .
F3B F 0.3568(4) -0.1210(5) 1.0414(2) 0.181(4) Uani 1 1 d . U . . .
F4B F 0.3863(4) 0.0008(5) 1.0615(2) 0.187(4) Uani 1 1 d . . . . .
N5B N 0.2850(5) 0.0255(5) 1.2983(4) 0.122(3) Uani 1 1 d . . . . .
N6B N 0.3590(6) 0.1144(7) 1.1895(5) 0.204(7) Uani 1 1 d . . . . .
C45B C 0.0998(4) -0.5719(5) 1.2574(3) 0.112(4) Uani 1 1 d D . . . .
H45C H 0.077058 -0.613474 1.243970 0.135 Uiso 1 1 calc R U . . .
H45D H 0.089425 -0.538194 1.240441 0.135 Uiso 1 1 calc R U . . .
C46B C 0.1711(6) -0.5669(8) 1.2563(3) 0.200(7) Uani 1 1 d D U . . .
H46B H 0.188847 -0.520270 1.262489 0.239 Uiso 1 1 calc R U . . .
C47B C 0.1924(7) -0.5750(7) 1.2118(4) 0.206(7) Uani 1 1 d D U . . .
H47C H 0.240219 -0.565878 1.211777 0.248 Uiso 1 1 calc R U . . .
H47D H 0.178176 -0.543955 1.194343 0.248 Uiso 1 1 calc R U . . .
C48B C 0.1642(9) -0.6427(7) 1.1932(5) 0.202(7) Uani 1 1 d D U . . .
H48C H 0.117480 -0.648803 1.186388 0.242 Uiso 1 1 calc R U . . .
H48D H 0.169849 -0.674577 1.213211 0.242 Uiso 1 1 calc R U . . .
C49B C 0.2015(12) -0.6502(8) 1.1530(6) 0.300 Uiso 1 1 d D U . . .
H49C H 0.192384 -0.620863 1.132098 0.360 Uiso 1 1 calc R U . . .
H49D H 0.248660 -0.639252 1.159517 0.360 Uiso 1 1 calc R U . . .
C50B C 0.1803(9) -0.7193(8) 1.1352(6) 0.300 Uiso 1 1 d D U . . .
H50C H 0.135281 -0.728011 1.123846 0.360 Uiso 1 1 calc R U . . .
H50D H 0.182117 -0.749155 1.157490 0.360 Uiso 1 1 calc R U . . .
C51B C 0.2267(12) -0.7286(9) 1.1003(5) 0.300 Uiso 1 1 d D U . . .
H51C H 0.201474 -0.744809 1.074212 0.360 Uiso 1 1 calc R U . . .
H51D H 0.256423 -0.687244 1.095099 0.360 Uiso 1 1 calc R U . . .
C52B C 0.2659(12) -0.7766(13) 1.1139(8) 0.300 Uiso 1 1 d D U . . .
H52D H 0.295360 -0.782656 1.091892 0.450 Uiso 1 1 calc R U . . .
H52E H 0.291070 -0.760136 1.139577 0.450 Uiso 1 1 calc R U . . .
H52F H 0.236270 -0.817544 1.118747 0.450 Uiso 1 1 calc R U . . .
C53B C 0.1967(5) -0.5944(7) 1.2923(4) 0.172(6) Uani 1 1 d D U . . .
H53C H 0.179790 -0.641179 1.289959 0.207 Uiso 1 1 calc R U . . .
H53D H 0.179579 -0.578390 1.317877 0.207 Uiso 1 1 calc R U . . .
C54B C 0.2694(5) -0.5805(8) 1.2973(5) 0.202(7) Uani 1 1 d D U . . .
H54C H 0.286652 -0.601220 1.273602 0.243 Uiso 1 1 calc R U . . .
H54D H 0.287223 -0.533991 1.296645 0.243 Uiso 1 1 calc R U . . .
C55B C 0.2917(6) -0.6036(11) 1.3373(5) 0.258(10) Uani 1 1 d D U . . .
H55C H 0.304948 -0.566868 1.357702 0.310 Uiso 1 1 calc R U . . .
H55D H 0.330198 -0.620585 1.331927 0.310 Uiso 1 1 calc R U . . .
C56B C 0.2408(10) -0.6548(8) 1.3564(5) 0.300 Uiso 1 1 d D U . . .
H56C H 0.241524 -0.697008 1.343502 0.360 Uiso 1 1 calc R U . . .
H56D H 0.197372 -0.647039 1.350798 0.360 Uiso 1 1 calc R U . . .
C57B C 0.2535(11) -0.6545(9) 1.4034(4) 0.300 Uiso 1 1 d D U . . .
H57C H 0.224823 -0.631591 1.418183 0.360 Uiso 1 1 calc R U . . .
H57D H 0.298883 -0.632265 1.410540 0.360 Uiso 1 1 calc R U . . .
C58B C 0.2406(10) -0.7237(10) 1.4169(5) 0.300 Uiso 1 1 d D U . . .
H58C H 0.247688 -0.752244 1.393449 0.360 Uiso 1 1 calc R U . . .
H58D H 0.270520 -0.726863 1.440312 0.360 Uiso 1 1 calc R U . . .
C59B C 0.1703(9) -0.7438(11) 1.4304(7) 0.300 Uiso 1 1 d D U . . .
H59C H 0.150773 -0.788091 1.420108 0.360 Uiso 1 1 calc R U . . .
H59D H 0.144673 -0.715587 1.418603 0.360 Uiso 1 1 calc R U . . .
C60B C 0.1701(11) -0.7388(12) 1.4784(7) 0.300 Uiso 1 1 d D U . . .
H60D H 0.125565 -0.751404 1.487512 0.450 Uiso 1 1 calc R U . . .
H60E H 0.195420 -0.766972 1.489794 0.450 Uiso 1 1 calc R U . . .
H60F H 0.189339 -0.694705 1.488295 0.450 Uiso 1 1 calc R U . . .
C61B C -0.0436(5) -0.8338(5) 1.3657(3) 0.099(3) Uani 1 1 d D . . . .
H61C H -0.076332 -0.869287 1.351769 0.119 Uiso 1 1 calc R U . . .
H61D H -0.066170 -0.811311 1.385739 0.119 Uiso 1 1 calc R U . . .
C62B C 0.0060(5) -0.8617(5) 1.3900(3) 0.123(4) Uani 1 1 d D . . . .
H62C H 0.030399 -0.829751 1.411022 0.147 Uiso 1 1 calc R U . . .
H62D H 0.037019 -0.874084 1.370704 0.147 Uiso 1 1 calc R U . . .
C63B C -0.0327(8) -0.9207(5) 1.4113(3) 0.223(8) Uani 1 1 d D U . . .
H63C H -0.078216 -0.930776 1.400740 0.268 Uiso 1 1 calc R U . . .
H63D H -0.014430 -0.957736 1.404258 0.268 Uiso 1 1 calc R U . . .
C64B C -0.0308(7) -0.9094(7) 1.4576(3) 0.300 Uiso 1 1 d D U . . .
H64C H -0.067439 -0.939705 1.469495 0.360 Uiso 1 1 calc R U . . .
H64D H -0.035347 -0.865676 1.464561 0.360 Uiso 1 1 calc R U . . .
C65B C 0.0335(6) -0.9182(6) 1.4771(4) 0.300 Uiso 1 1 d D U . . .
H65C H 0.068852 -0.906718 1.457332 0.360 Uiso 1 1 calc R U . . .
H65D H 0.029328 -0.962882 1.484427 0.360 Uiso 1 1 calc R U . . .
C66B C 0.0473(9) -0.8725(8) 1.5169(5) 0.300 Uiso 1 1 d D U . . .
H66C H 0.057060 -0.827535 1.509073 0.360 Uiso 1 1 calc R U . . .
H66D H 0.009029 -0.879991 1.534569 0.360 Uiso 1 1 calc R U . . .
C67B C 0.1058(9) -0.8863(10) 1.5408(5) 0.300 Uiso 1 1 d D U . . .
H67C H 0.105839 -0.931956 1.536908 0.360 Uiso 1 1 calc R U . . .
H67D H 0.146525 -0.860754 1.530225 0.360 Uiso 1 1 calc R U . . .
C68B C 0.1007(9) -0.8689(7) 1.5872(4) 0.209(8) Uani 1 1 d D U . . .
H68C H 0.059550 -0.894191 1.597468 0.250 Uiso 1 1 calc R U . . .
H68D H 0.136706 -0.879476 1.603237 0.250 Uiso 1 1 calc R U . . .
C69B C 0.1033(12) -0.7983(7) 1.5941(5) 0.300 Uiso 1 1 d D U . . .
H69C H 0.062735 -0.789092 1.583080 0.360 Uiso 1 1 calc R U . . .
H69D H 0.139796 -0.772912 1.579058 0.360 Uiso 1 1 calc R U . . .
C70B C 0.1120(10) -0.7798(8) 1.6413(6) 0.300 Uiso 1 1 d D U . . .
H70C H 0.156519 -0.779581 1.651132 0.360 Uiso 1 1 calc R U . . .
H70D H 0.104815 -0.736574 1.646818 0.360 Uiso 1 1 calc R U . . .
C71B C 0.0626(11) -0.8289(11) 1.6645(5) 0.279(11) Uani 1 1 d D U . . .
H71D H 0.067420 -0.817996 1.694523 0.418 Uiso 1 1 calc R U . . .
H71E H 0.018715 -0.828615 1.654784 0.418 Uiso 1 1 calc R U . . .
H71F H 0.070242 -0.871475 1.659083 0.418 Uiso 1 1 calc R U . . .
C72B C 0.1102(5) -0.4129(5) 1.2498(2) 0.119(4) Uani 1 1 d D . . . .
H72C H 0.124083 -0.449704 1.236955 0.143 Uiso 1 1 calc R U . . .
H72D H 0.135274 -0.373967 1.237422 0.143 Uiso 1 1 calc R U . . .
C73B C 0.0381(5) -0.4201(7) 1.2389(3) 0.175(6) Uani 1 1 d D U . . .
H73B H 0.017687 -0.466181 1.242021 0.210 Uiso 1 1 calc R U . . .
C74B C 0.0324(7) -0.4103(8) 1.1919(4) 0.260(10) Uani 1 1 d D U . . .
H74C H 0.075669 -0.401607 1.179720 0.312 Uiso 1 1 calc R U . . .
H74D H 0.012932 -0.373771 1.187152 0.312 Uiso 1 1 calc R U . . .
C75B C -0.0110(11) -0.4722(9) 1.1714(4) 0.300 Uiso 1 1 d D U . . .
H75C H -0.056194 -0.477432 1.180200 0.360 Uiso 1 1 calc R U . . .
H75D H 0.004646 -0.509664 1.179652 0.360 Uiso 1 1 calc R U . . .
C76B C -0.0073(9) -0.4655(10) 1.1236(4) 0.281(12) Uani 1 1 d D U . . .
H76C H 0.015792 -0.421657 1.117573 0.337 Uiso 1 1 calc R U . . .
H76D H 0.016845 -0.495459 1.111449 0.337 Uiso 1 1 calc R U . . .
C77B C -0.0755(9) -0.4801(10) 1.1043(6) 0.300 Uiso 1 1 d D U . . .
H77C H -0.106446 -0.474255 1.125753 0.360 Uiso 1 1 calc R U . . .
H77D H -0.087780 -0.524924 1.093262 0.360 Uiso 1 1 calc R U . . .
C78B C -0.0779(8) -0.4350(11) 1.0688(7) 0.300 Uiso 1 1 d D U . . .
H78C H -0.047929 -0.441483 1.046871 0.360 Uiso 1 1 calc R U . . .
H78D H -0.065090 -0.390073 1.079586 0.360 Uiso 1 1 calc R U . . .
C79B C -0.1483(7) -0.4508(9) 1.0509(6) 0.300 Uiso 1 1 d D U . . .
H79D H -0.151593 -0.422859 1.028189 0.450 Uiso 1 1 calc R U . . .
H79E H -0.160326 -0.495309 1.040346 0.450 Uiso 1 1 calc R U . . .
H79F H -0.177414 -0.444119 1.072921 0.450 Uiso 1 1 calc R U . . .
C80B C 0.0060(6) -0.3851(8) 1.2701(4) 0.192(7) Uani 1 1 d D U . . .
H80C H -0.001681 -0.410301 1.295218 0.230 Uiso 1 1 calc R U . . .
H80D H 0.036500 -0.344038 1.278444 0.230 Uiso 1 1 calc R U . . .
C81B C -0.0567(6) -0.3715(8) 1.2560(5) 0.300 Uiso 1 1 d D U . . .
H81C H -0.089589 -0.411944 1.250499 0.360 Uiso 1 1 calc R U . . .
H81D H -0.050868 -0.348473 1.229885 0.360 Uiso 1 1 calc R U . . .
C82B C -0.0794(8) -0.3301(7) 1.2907(6) 0.300 Uiso 1 1 d D U . . .
H82C H -0.042593 -0.295900 1.301841 0.360 Uiso 1 1 calc R U . . .
H82D H -0.113210 -0.310246 1.279451 0.360 Uiso 1 1 calc R U . . .
C83B C -0.1067(8) -0.3750(9) 1.3254(5) 0.300 Uiso 1 1 d D U . . .
H83C H -0.091483 -0.414872 1.322353 0.360 Uiso 1 1 calc R U . . .
H83D H -0.091399 -0.354290 1.353059 0.360 Uiso 1 1 calc R U . . .
C84B C -0.1810(7) -0.3903(11) 1.3220(5) 0.300 Uiso 1 1 d D U . . .
H84C H -0.195136 -0.355365 1.308336 0.360 Uiso 1 1 calc R U . . .
H84D H -0.197283 -0.430042 1.304594 0.360 Uiso 1 1 calc R U . . .
C85B C -0.2091(8) -0.3981(11) 1.3653(6) 0.300 Uiso 1 1 d D U . . .
H85C H -0.173641 -0.391557 1.386667 0.360 Uiso 1 1 calc R U . . .
H85D H -0.236438 -0.441666 1.367186 0.360 Uiso 1 1 calc R U . . .
C86B C -0.2499(10) -0.3489(11) 1.3731(7) 0.300 Uiso 1 1 d D U . . .
H86C H -0.226946 -0.307018 1.363467 0.360 Uiso 1 1 calc R U . . .
H86D H -0.256746 -0.343988 1.403313 0.360 Uiso 1 1 calc R U . . .
C87B C -0.3155(10) -0.3717(9) 1.3495(5) 0.300 Uiso 1 1 d D U . . .
H87D H -0.341688 -0.340466 1.354369 0.450 Uiso 1 1 calc R U . . .
H87E H -0.308513 -0.376071 1.319583 0.450 Uiso 1 1 calc R U . . .
H87F H -0.338235 -0.412943 1.359323 0.450 Uiso 1 1 calc R U . . .
C88B C 0.2393(5) -0.1244(5) 1.3487(3) 0.114(3) Uani 1 1 d D . . . .
H88C H 0.236162 -0.087199 1.332547 0.137 Uiso 1 1 calc R U . . .
H88D H 0.285263 -0.118762 1.357492 0.137 Uiso 1 1 calc R U . . .
C89B C 0.2006(7) -0.1233(5) 1.3871(4) 0.173(6) Uani 1 1 d D U . . .
H89C H 0.214387 -0.150639 1.407750 0.207 Uiso 1 1 calc R U . . .
H89D H 0.154324 -0.141573 1.379794 0.207 Uiso 1 1 calc R U . . .
C90B C 0.2084(7) -0.0566(7) 1.4068(5) 0.200(8) Uani 1 1 d D . . . .
H90C H 0.180345 -0.058671 1.431084 0.240 Uiso 1 1 calc R U . . .
H90D H 0.193952 -0.029452 1.386406 0.240 Uiso 1 1 calc R U . . .
C91B C 0.2782(7) -0.0265(9) 1.4210(8) 0.300 Uiso 1 1 d D U . . .
H91C H 0.300707 -0.000238 1.398890 0.360 Uiso 1 1 calc R U . . .
H91D H 0.301369 -0.060062 1.426633 0.360 Uiso 1 1 calc R U . . .
C92B C 0.2776(11) 0.0159(8) 1.4612(6) 0.300 Uiso 1 1 d D U . . .
H92C H 0.266089 -0.011154 1.485198 0.360 Uiso 1 1 calc R U . . .
H92D H 0.320911 0.044330 1.467039 0.360 Uiso 1 1 calc R U . . .
C93B C 0.2275(9) 0.0556(9) 1.4545(7) 0.300 Uiso 1 1 d D U . . .
H93C H 0.188600 0.038723 1.470553 0.360 Uiso 1 1 calc R U . . .
H93D H 0.214240 0.053338 1.424635 0.360 Uiso 1 1 calc R U . . .
C94B C 0.2583(11) 0.1253(8) 1.4692(6) 0.300 Uiso 1 1 d D U . . .
H94C H 0.296919 0.142425 1.452997 0.360 Uiso 1 1 calc R U . . .
H94D H 0.226969 0.152116 1.465168 0.360 Uiso 1 1 calc R U . . .
C95B C 0.2775(10) 0.1259(11) 1.5158(5) 0.300 Uiso 1 1 d D U . . .
H95C H 0.248123 0.145184 1.532720 0.360 Uiso 1 1 calc R U . . .
H95D H 0.273756 0.081799 1.524266 0.360 Uiso 1 1 calc R U . . .
C96B C 0.3473(9) 0.1647(11) 1.5231(6) 0.300 Uiso 1 1 d D U . . .
H96C H 0.355720 0.201676 1.505259 0.360 Uiso 1 1 calc R U . . .
H96D H 0.377787 0.137904 1.516028 0.360 Uiso 1 1 calc R U . . .
C97B C 0.3567(12) 0.1877(10) 1.5696(6) 0.300 Uiso 1 1 d D U . . .
H97C H 0.327936 0.156901 1.586736 0.360 Uiso 1 1 calc R U . . .
H97D H 0.402003 0.190995 1.579098 0.360 Uiso 1 1 calc R U . . .
C98B C 0.3406(14) 0.2527(11) 1.5742(7) 0.300 Uiso 1 1 d D U . . .
H98D H 0.346290 0.268024 1.603452 0.450 Uiso 1 1 calc R U . . .
H98E H 0.369421 0.282875 1.557209 0.450 Uiso 1 1 calc R U . . .
H98F H 0.295604 0.248897 1.564821 0.450 Uiso 1 1 calc R U . . .
Br1C Br 0.79427(13) 0.32647(11) 1.12555(7) 0.1624(9) Uani 0.785(3) 1 d . . P C
1
Br2C Br 0.8365(5) 0.3455(4) 1.0250(2) 0.1624(9) Uani 0.215(3) 1 d . . P C 2
S1C S 0.72128(17) 0.2075(2) 1.18977(9) 0.1360(13) Uani 1 1 d . . . . .
S2C S 0.65399(13) 0.01081(17) 1.19141(8) 0.1140(9) Uani 1 1 d . U . . .
S3C S 0.84660(16) 0.24803(17) 0.93880(10) 0.1217(10) Uani 1 1 d . . . . .
S4C S 0.82110(13) 0.05709(15) 0.89768(7) 0.1029(8) Uani 1 1 d . . . . .
O1C O 0.6099(5) -0.1112(6) 1.2169(4) 0.197(5) Uani 1 1 d . U . . .
O2C O 0.8104(5) -0.0511(4) 0.8463(3) 0.145(3) Uani 1 1 d . . . . .
N1C N 0.7216(4) 0.0899(5) 1.0987(2) 0.096(2) Uani 1 1 d . . . . .
N2C N 0.7810(3) 0.1018(4) 1.0036(2) 0.090(2) Uani 1 1 d . . . . .
C1C C 0.7512(5) 0.1398(6) 1.0766(3) 0.096(3) Uani 1 1 d . . . . .
C2C C 0.7592(5) 0.1960(7) 1.1024(4) 0.105(3) Uani 1 1 d . . . . .
C3C C 0.7834(7) 0.2534(8) 1.0885(4) 0.124(4) Uani 1 1 d . . . . .
H3C H 0.787359 0.289232 1.107370 0.149 Uiso 0.3679(19) 1 calc R U P A 2
C4C C 0.8034(6) 0.2647(6) 1.0481(4) 0.118(4) Uani 1 1 d . . . . .
H4C H 0.819690 0.306388 1.038915 0.142 Uiso 0.6321(19) 1 calc R U P A 1
C5C C 0.7974(5) 0.2078(6) 1.0210(3) 0.099(3) Uani 1 1 d . . . . .
C6C C 0.7757(4) 0.1478(6) 1.0343(3) 0.091(3) Uani 1 1 d . . . . .
C7C C 0.7335(6) 0.1722(7) 1.1402(3) 0.110(4) Uani 1 1 d . . . . .
C8C C 0.7104(5) 0.1085(7) 1.1375(3) 0.098(3) Uani 1 1 d D . . . .
C9C C 0.6836(5) 0.0827(6) 1.1750(3) 0.112(3) Uani 1 1 d D U . . .
C10C C 0.6866(5) 0.1330(7) 1.2072(4) 0.119(4) Uani 1 1 d . . . . .
C11C C 0.6642(5) 0.1076(7) 1.2440(3) 0.105(3) Uani 1 1 d . U . . .
C12C C 0.6437(6) 0.0392(7) 1.2402(4) 0.120(4) Uani 1 1 d . U . . .
C13C C 0.6219(5) 0.0033(6) 1.2763(3) 0.117(3) Uani 1 1 d . U . . .
H13C H 0.622738 0.029185 1.300980 0.141 Uiso 1 1 calc R U . . .
C14C C 0.6005(6) -0.0600(7) 1.2818(4) 0.130(4) Uani 1 1 d D U . . .
C15C C 0.5970(7) -0.1127(7) 1.2540(5) 0.146(5) Uani 1 1 d D U . . .
C16C C 0.5774(6) -0.1761(6) 1.2747(4) 0.130(4) Uani 1 1 d D U . . .
C17C C 0.5685(7) -0.2346(7) 1.2570(5) 0.163(5) Uani 1 1 d D U . . .
H17C H 0.577346 -0.241808 1.228633 0.196 Uiso 1 1 calc R U . . .
C18C C 0.5437(9) -0.2880(8) 1.2845(5) 0.167(6) Uani 1 1 d D U . . .
C19C C 0.5321(9) -0.2677(8) 1.3232(5) 0.180(7) Uani 1 1 d D U . . .
C20C C 0.5396(7) -0.2120(6) 1.3396(4) 0.145(5) Uani 1 1 d D U . . .
H20C H 0.529013 -0.206169 1.367829 0.174 Uiso 1 1 calc R U . . .
C21C C 0.5651(7) -0.1560(7) 1.3147(4) 0.154(5) Uani 1 1 d D U . . .
C22C C 0.5756(5) -0.0914(6) 1.3227(3) 0.120(4) Uani 1 1 d D U . . .
C23C C 0.5688(7) -0.0550(7) 1.3580(4) 0.151(5) Uani 1 1 d D U . . .
C24C C 0.5841(8) 0.0129(7) 1.3694(4) 0.149(5) Uani 1 1 d D U . . .
C25C C 0.5468(10) -0.0833(8) 1.3970(5) 0.211(8) Uani 1 1 d D U . . .
F1C F 0.5412(6) -0.3457(7) 1.2687(5) 0.265(6) Uani 1 1 d D U . . .
F2C F 0.5086(7) -0.3180(7) 1.3471(4) 0.276(6) Uani 1 1 d D U . . .
N3C N 0.5968(8) 0.0682(7) 1.3724(4) 0.176(5) Uani 1 1 d D U . . .
N4C N 0.5314(11) -0.1206(10) 1.4241(5) 0.271(9) Uani 1 1 d D U . . .
C26C C 0.8168(5) 0.2027(5) 0.9792(4) 0.106(3) Uani 1 1 d . . . . .
C27C C 0.8052(5) 0.1374(6) 0.9699(3) 0.101(3) Uani 1 1 d . . . . .
C28C C 0.8240(5) 0.1234(5) 0.9286(3) 0.093(3) Uani 1 1 d . . . . .
C29C C 0.8467(5) 0.1788(6) 0.9087(3) 0.107(3) Uani 1 1 d . . . . .
C30C C 0.8641(5) 0.1700(6) 0.8674(3) 0.105(3) Uani 1 1 d . . . . .
C31C C 0.8500(5) 0.1054(7) 0.8566(3) 0.108(3) Uani 1 1 d . U . . .
C32C C 0.8611(5) 0.0804(6) 0.8162(3) 0.113(3) Uani 1 1 d . U . . .
H32C H 0.878787 0.114150 0.798812 0.135 Uiso 1 1 calc R U . . .
C33C C 0.8543(5) 0.0253(7) 0.7959(3) 0.115(3) Uani 1 1 d D U . . .
C34C C 0.8285(6) -0.0352(6) 0.8111(4) 0.121(4) Uani 1 1 d D U . . .
C35C C 0.8255(6) -0.0878(7) 0.7771(4) 0.141(5) Uani 1 1 d D U . . .
C36C C 0.8107(8) -0.1506(7) 0.7816(5) 0.173(6) Uani 1 1 d D U . . .
H36C H 0.802620 -0.168038 0.808137 0.208 Uiso 1 1 calc R U . . .
C37C C 0.8075(10) -0.1915(8) 0.7433(6) 0.191(7) Uani 1 1 d D U . . .
C38C C 0.8356(10) -0.1581(8) 0.7113(5) 0.189(7) Uani 1 1 d D U . . .
C39C C 0.8545(7) -0.0991(7) 0.7076(4) 0.157(5) Uani 1 1 d D U . . .
H39D H 0.871582 -0.083274 0.682070 0.188 Uiso 1 1 calc R U . . .
C40C C 0.8502(7) -0.0538(7) 0.7434(4) 0.143(5) Uani 1 1 d D U . . .
C41C C 0.8689(6) 0.0119(6) 0.7503(3) 0.125(4) Uani 1 1 d D U . . .
C42C C 0.8951(6) 0.0587(7) 0.7244(4) 0.132(4) Uani 1 1 d D U . . .
C43C C 0.9116(6) 0.1272(7) 0.7284(4) 0.116(4) Uani 1 1 d D U . . .
C44C C 0.9167(17) 0.0465(9) 0.6828(6) 0.321(16) Uani 1 1 d D U . . .
F3C F 0.7864(7) -0.2517(7) 0.7458(4) 0.277(7) Uani 1 1 d D U . . .
F4C F 0.8358(6) -0.2004(6) 0.6781(3) 0.245(5) Uani 1 1 d D U . . .
N5C N 0.9223(6) 0.1798(7) 0.7352(3) 0.147(4) Uani 1 1 d D U . . .
N6C N 0.9198(15) 0.0087(13) 0.6538(8) 0.351(13) Uani 1 1 d D U . . .
C45C C 0.6791(4) 0.0308(6) 1.0822(3) 0.126(4) Uani 1 1 d D . . . .
H45E H 0.659019 0.007237 1.106078 0.151 Uiso 1 1 calc R U . . .
H45F H 0.706387 0.004873 1.068768 0.151 Uiso 1 1 calc R U . . .
C46C C 0.6253(5) 0.0343(5) 1.0512(3) 0.131(4) Uani 1 1 d D . . . .
H46C H 0.646148 0.044548 1.023982 0.157 Uiso 1 1 calc R U . . .
C47C C 0.5769(5) -0.0274(6) 1.0438(4) 0.149(5) Uani 1 1 d D . . . .
H47E H 0.541982 -0.020969 1.024758 0.178 Uiso 1 1 calc R U . . .
H47F H 0.557228 -0.040526 1.070580 0.178 Uiso 1 1 calc R U . . .
C48C C 0.6043(7) -0.0815(5) 1.0253(5) 0.209(9) Uani 1 1 d D . . . .
H48E H 0.639525 -0.088947 1.043627 0.251 Uiso 1 1 calc R U . . .
H48F H 0.621737 -0.070914 0.997523 0.251 Uiso 1 1 calc R U . . .
C49C C 0.5467(7) -0.1419(6) 1.0216(6) 0.250(12) Uani 1 1 d D . . . .
H49E H 0.531623 -0.153455 1.049698 0.300 Uiso 1 1 calc R U . . .
H49F H 0.510316 -0.132371 1.005365 0.300 Uiso 1 1 calc R U . . .
C50C C 0.5678(9) -0.1972(7) 1.0003(8) 0.300 Uiso 1 1 d D U . . .
H50E H 0.611951 -0.197889 1.010280 0.360 Uiso 1 1 calc R U . . .
H50F H 0.568159 -0.192694 0.969822 0.360 Uiso 1 1 calc R U . . .
C51C C 0.5190(11) -0.2601(6) 1.0109(8) 0.300 Uiso 1 1 d D U . . .
H51E H 0.523155 -0.295437 0.991292 0.360 Uiso 1 1 calc R U . . .
H51F H 0.527871 -0.271583 1.039513 0.360 Uiso 1 1 calc R U . . .
C52C C 0.4503(8) -0.2488(11) 1.0070(8) 0.300 Uiso 1 1 d D U . . .
H52G H 0.418580 -0.287667 1.013505 0.450 Uiso 1 1 calc R U . . .
H52H H 0.446598 -0.213875 1.026593 0.450 Uiso 1 1 calc R U . . .
H52I H 0.441900 -0.237637 0.978558 0.450 Uiso 1 1 calc R U . . .
C53C C 0.5923(5) 0.0871(6) 1.0621(3) 0.124(4) Uani 1 1 d D U . . .
H53E H 0.566716 0.094137 1.037409 0.149 Uiso 1 1 calc R U . . .
H53F H 0.625860 0.126757 1.068636 0.149 Uiso 1 1 calc R U . . .
C54C C 0.5481(6) 0.0745(6) 1.0985(4) 0.159(5) Uani 1 1 d D . . . .
H54E H 0.573781 0.069491 1.123677 0.191 Uiso 1 1 calc R U . . .
H54F H 0.515263 0.034148 1.092609 0.191 Uiso 1 1 calc R U . . .
C55C C 0.5141(6) 0.1280(7) 1.1071(4) 0.170(6) Uani 1 1 d D . . . .
H55E H 0.496946 0.140045 1.080572 0.203 Uiso 1 1 calc R U . . .
H55F H 0.477112 0.112841 1.125140 0.203 Uiso 1 1 calc R U . . .
C56C C 0.5598(8) 0.1860(7) 1.1283(6) 0.204(8) Uani 1 1 d D U . . .
H56E H 0.593934 0.204264 1.108960 0.245 Uiso 1 1 calc R U . . .
H56F H 0.580958 0.172946 1.153107 0.245 Uiso 1 1 calc R U . . .
C57C C 0.5236(12) 0.2366(8) 1.1416(5) 0.313(14) Uani 1 1 d D U . . .
H57E H 0.476551 0.219920 1.136332 0.375 Uiso 1 1 calc R U . . .
H57F H 0.537900 0.274938 1.125286 0.375 Uiso 1 1 calc R U . . .
C58C C 0.5381(9) 0.2543(12) 1.1886(5) 0.300 Uiso 1 1 d D U . . .
H58E H 0.546691 0.217314 1.202863 0.360 Uiso 1 1 calc R U . . .
H58F H 0.576985 0.289938 1.192407 0.360 Uiso 1 1 calc R U . . .
C59C C 0.4798(10) 0.2739(14) 1.2073(5) 0.300 Uiso 1 1 d D U . . .
H59E H 0.440067 0.240134 1.200817 0.360 Uiso 1 1 calc R U . . .
H59F H 0.474138 0.313646 1.195211 0.360 Uiso 1 1 calc R U . . .
C60C C 0.4909(10) 0.2845(11) 1.2552(5) 0.247(10) Uani 1 1 d D U . . .
H60G H 0.453709 0.297015 1.267300 0.371 Uiso 1 1 calc R U . . .
H60H H 0.496101 0.244880 1.267019 0.371 Uiso 1 1 calc R U . . .
H60I H 0.530081 0.318195 1.261428 0.371 Uiso 1 1 calc R U . . .
C61C C 0.6567(7) 0.1442(6) 1.2852(4) 0.147(5) Uani 1 1 d D U . . .
H61E H 0.615011 0.123847 1.297310 0.177 Uiso 1 1 calc R U . . .
H61F H 0.691773 0.141054 1.305205 0.177 Uiso 1 1 calc R U . . .
C62C C 0.6588(8) 0.2148(6) 1.2795(3) 0.180(7) Uani 1 1 d D . . . .
H62E H 0.702499 0.237975 1.271762 0.216 Uiso 1 1 calc R U . . .
H62F H 0.627067 0.219488 1.257586 0.216 Uiso 1 1 calc R U . . .
C63C C 0.6416(7) 0.2402(6) 1.3220(3) 0.150(5) Uani 1 1 d D . . . .
H63E H 0.666282 0.225059 1.344352 0.180 Uiso 1 1 calc R U . . .
H63F H 0.594983 0.223451 1.326428 0.180 Uiso 1 1 calc R U . . .
C64C C 0.6576(7) 0.3134(5) 1.3244(3) 0.147(5) Uani 1 1 d D . . . .
H64E H 0.704496 0.330409 1.321025 0.176 Uiso 1 1 calc R U . . .
H64F H 0.633909 0.328816 1.301692 0.176 Uiso 1 1 calc R U . . .
C65C C 0.6381(7) 0.3368(5) 1.3664(4) 0.153(5) Uani 1 1 d D . . . .
H65E H 0.656761 0.316119 1.388855 0.183 Uiso 1 1 calc R U . . .
H65F H 0.590398 0.324509 1.367975 0.183 Uiso 1 1 calc R U . . .
C66C C 0.6615(7) 0.4099(5) 1.3730(4) 0.163(5) Uani 1 1 d D U . . .
H66E H 0.709281 0.422707 1.372841 0.195 Uiso 1 1 calc R U . . .
H66F H 0.643741 0.431232 1.350480 0.195 Uiso 1 1 calc R U . . .
C67C C 0.6377(8) 0.4289(6) 1.4153(3) 0.173(6) Uani 1 1 d D . . . .
H67E H 0.589838 0.419009 1.414142 0.208 Uiso 1 1 calc R U . . .
H67F H 0.651479 0.403298 1.436972 0.208 Uiso 1 1 calc R U . . .
C68C C 0.6635(9) 0.4992(6) 1.4273(4) 0.203(8) Uani 1 1 d D . . . .
H68E H 0.646822 0.525289 1.407115 0.243 Uiso 1 1 calc R U . . .
H68F H 0.711307 0.510274 1.426736 0.243 Uiso 1 1 calc R U . . .
C69C C 0.6420(10) 0.5138(6) 1.4714(5) 0.206(8) Uani 1 1 d D . . . .
H69E H 0.594452 0.498904 1.472499 0.247 Uiso 1 1 calc R U . . .
H69F H 0.661875 0.490470 1.491771 0.247 Uiso 1 1 calc R U . . .
C70C C 0.6619(11) 0.5849(7) 1.4829(6) 0.239(10) Uani 1 1 d D U . . .
H70E H 0.649598 0.609107 1.459864 0.287 Uiso 1 1 calc R U . . .
H70F H 0.709359 0.598329 1.487670 0.287 Uiso 1 1 calc R U . . .
C71C C 0.6279(10) 0.5988(9) 1.5226(5) 0.284(13) Uani 1 1 d D . . . .
H71G H 0.640484 0.644557 1.530194 0.426 Uiso 1 1 calc R U . . .
H71H H 0.580916 0.585778 1.517613 0.426 Uiso 1 1 calc R U . . .
H71I H 0.640513 0.575029 1.545343 0.426 Uiso 1 1 calc R U . . .
C72C C 0.7917(4) 0.0381(4) 1.0067(2) 0.093(3) Uani 1 1 d D . . . .
H72E H 0.805796 0.024672 0.979393 0.112 Uiso 1 1 calc R U . . .
H72F H 0.749701 0.008797 1.011983 0.112 Uiso 1 1 calc R U . . .
C73C C 0.8407(4) 0.0293(4) 1.0400(3) 0.112(3) Uani 1 1 d D . . . .
H73C H 0.820543 0.032111 1.067541 0.135 Uiso 1 1 calc R U . . .
C74C C 0.8534(5) -0.0371(4) 1.0350(3) 0.118(4) Uani 1 1 d D . . . .
H74E H 0.889632 -0.039990 1.054093 0.142 Uiso 1 1 calc R U . . .
H74F H 0.866174 -0.044428 1.006155 0.142 Uiso 1 1 calc R U . . .
C75C C 0.7937(5) -0.0887(4) 1.0444(4) 0.138(4) Uani 1 1 d D . . . .
H75E H 0.758435 -0.089126 1.023628 0.166 Uiso 1 1 calc R U . . .
H75F H 0.778338 -0.079868 1.072345 0.166 Uiso 1 1 calc R U . . .
C76C C 0.8118(6) -0.1541(5) 1.0427(6) 0.185(6) Uani 1 1 d D U . . .
H76E H 0.828774 -0.162283 1.015118 0.221 Uiso 1 1 calc R U . . .
H76F H 0.845531 -0.154509 1.064310 0.221 Uiso 1 1 calc R U . . .
C77C C 0.7500(9) -0.2056(5) 1.0503(6) 0.245(10) Uani 1 1 d D U . . .
H77E H 0.715407 -0.185496 1.060217 0.294 Uiso 1 1 calc R U . . .
H77F H 0.758883 -0.234378 1.071618 0.294 Uiso 1 1 calc R U . . .
C78C C 0.7288(10) -0.2433(8) 1.0083(7) 0.300 Uiso 1 1 d D U . . .
H78E H 0.683677 -0.268603 1.009291 0.360 Uiso 1 1 calc R U . . .
H78F H 0.731499 -0.213743 0.985401 0.360 Uiso 1 1 calc R U . . .
C79C C 0.7752(12) -0.2878(9) 1.0012(5) 0.300 Uiso 1 1 d D U . . .
H79G H 0.763351 -0.312566 0.974752 0.450 Uiso 1 1 calc R U . . .
H79H H 0.819709 -0.262143 1.000235 0.450 Uiso 1 1 calc R U . . .
H79I H 0.772101 -0.316758 1.024019 0.450 Uiso 1 1 calc R U . . .
C80C C 0.9027(4) 0.0819(5) 1.0410(3) 0.111(3) Uani 1 1 d D . . . .
H80E H 0.891229 0.123686 1.042918 0.134 Uiso 1 1 calc R U . . .
H80F H 0.928840 0.078664 1.066310 0.134 Uiso 1 1 calc R U . . .
C81C C 0.9437(5) 0.0796(5) 1.0033(3) 0.126(4) Uani 1 1 d D . . . .
H81E H 0.918146 0.083315 0.977769 0.152 Uiso 1 1 calc R U . . .
H81F H 0.955690 0.038028 1.001157 0.152 Uiso 1 1 calc R U . . .
C82C C 1.0052(5) 0.1334(5) 1.0062(4) 0.144(5) Uani 1 1 d D . . . .
H82E H 1.036485 0.123960 0.985980 0.173 Uiso 1 1 calc R U . . .
H82F H 1.025369 0.136292 1.034449 0.173 Uiso 1 1 calc R U . . .
C83C C 0.9893(6) 0.1970(5) 0.9969(5) 0.190(8) Uani 1 1 d D . . . .
H83E H 0.959302 0.207402 1.017687 0.228 Uiso 1 1 calc R U . . .
H83F H 0.967837 0.193854 0.968979 0.228 Uiso 1 1 calc R U . . .
C84C C 1.0520(6) 0.2501(5) 0.9984(5) 0.205(8) Uani 1 1 d D . . . .
H84E H 1.074642 0.251513 1.025817 0.246 Uiso 1 1 calc R U . . .
H84F H 1.080923 0.240773 0.976614 0.246 Uiso 1 1 calc R U . . .
C85C C 1.0366(9) 0.3143(6) 0.9917(5) 0.243(10) Uani 1 1 d D U . . .
H85E H 1.011247 0.311738 0.965180 0.292 Uiso 1 1 calc R U . . .
H85F H 1.077479 0.346959 0.989367 0.292 Uiso 1 1 calc R U . . .
C86C C 0.9984(10) 0.3342(9) 1.0273(7) 0.300 Uiso 1 1 d D U . . .
H86E H 0.956712 0.302451 1.028970 0.360 Uiso 1 1 calc R U . . .
H86F H 0.988773 0.375831 1.021827 0.360 Uiso 1 1 calc R U . . .
C87C C 1.0363(13) 0.3396(13) 1.0690(5) 0.300 Uiso 1 1 d D U . . .
H87G H 1.010786 0.352435 1.091322 0.450 Uiso 1 1 calc R U . . .
H87H H 1.045221 0.298268 1.074704 0.450 Uiso 1 1 calc R U . . .
H87I H 1.077247 0.371568 1.067569 0.450 Uiso 1 1 calc R U . . .
C88C C 0.8950(5) 0.2235(7) 0.8414(4) 0.145(5) Uani 1 1 d D . . . .
H88E H 0.890607 0.264066 0.855195 0.174 Uiso 1 1 calc R U . . .
H88F H 0.871377 0.218459 0.814150 0.174 Uiso 1 1 calc R U . . .
C89C C 0.9669(6) 0.2278(10) 0.8340(4) 0.204(7) Uani 1 1 d D U . . .
H89E H 0.971961 0.186418 0.822011 0.244 Uiso 1 1 calc R U . . .
H89F H 0.982331 0.260543 0.813666 0.244 Uiso 1 1 calc R U . . .
C90C C 1.0071(5) 0.2444(9) 0.8733(4) 0.199(7) Uani 1 1 d D U . . .
H90E H 0.988970 0.214065 0.894528 0.239 Uiso 1 1 calc R U . . .
H90F H 1.005204 0.287618 0.883865 0.239 Uiso 1 1 calc R U . . .
C91C C 1.0781(5) 0.2428(8) 0.8671(5) 0.187(6) Uani 1 1 d D U . . .
H91E H 1.103846 0.257758 0.893171 0.224 Uiso 1 1 calc R U . . .
H91F H 1.081097 0.198500 0.860108 0.224 Uiso 1 1 calc R U . . .
C92C C 1.1051(7) 0.2851(11) 0.8322(6) 0.279(12) Uani 1 1 d D U . . .
H92E H 1.092208 0.326153 0.835578 0.335 Uiso 1 1 calc R U . . .
H92F H 1.086938 0.264341 0.805091 0.335 Uiso 1 1 calc R U . . .
C93C C 1.1791(7) 0.2974(11) 0.8328(7) 0.300 Uiso 1 1 d D U . . .
H93E H 1.197022 0.308583 0.861563 0.360 Uiso 1 1 calc R U . . .
H93F H 1.192331 0.258719 0.822452 0.360 Uiso 1 1 calc R U . . .
C94C C 1.2045(8) 0.3524(7) 0.8048(6) 0.300 Uiso 1 1 d D U . . .
H94E H 1.212425 0.393180 0.821496 0.360 Uiso 1 1 calc R U . . .
H94F H 1.171423 0.353023 0.782774 0.360 Uiso 1 1 calc R U . . .
C95C C 1.2671(8) 0.3460(7) 0.7847(6) 0.300 Uiso 1 1 d D U . . .
H95E H 1.258930 0.307757 0.765430 0.360 Uiso 1 1 calc R U . . .
H95F H 1.299640 0.341933 0.806274 0.360 Uiso 1 1 calc R U . . .
C96C C 1.2921(7) 0.4073(8) 0.7604(5) 0.300 Uiso 1 1 d D U . . .
H96E H 1.269694 0.403133 0.732728 0.360 Uiso 1 1 calc R U . . .
H96F H 1.283703 0.444865 0.775976 0.360 Uiso 1 1 calc R U . . .
C97C C 1.3656(8) 0.4150(10) 0.7555(7) 0.300 Uiso 1 1 d D U . . .
H97E H 1.378208 0.430053 0.727571 0.360 Uiso 1 1 calc R U . . .
H97F H 1.377258 0.373730 0.758723 0.360 Uiso 1 1 calc R U . . .
C98C C 1.4007(8) 0.4646(12) 0.7898(8) 0.300 Uiso 1 1 d D U . . .
H98G H 1.447554 0.470674 0.787604 0.450 Uiso 1 1 calc R U . . .
H98H H 1.388794 0.505192 0.786234 0.450 Uiso 1 1 calc R U . . .
H98I H 1.387848 0.449111 0.817253 0.450 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
Br1A C3A 1.907(10) . ?
Br2A C4A 1.895(10) . ?
S1A C7A 1.742(9) . ?
S1A C10A 1.775(10) . ?
S2A C9A 1.719(9) . ?
S2A C12A 1.797(9) . ?
S3A C26A 1.709(9) . ?
S3A C29A 1.767(10) . ?
S4A C28A 1.733(11) . ?
S4A C31A 1.742(9) . ?
O1A C15A 1.244(11) . ?
O2A C34A 1.228(9) . ?
N1A C8A 1.409(10) . ?
N1A C1A 1.413(10) . ?
N1A C45A 1.434(10) . ?
N2A C6A 1.382(11) . ?
N2A C27A 1.403(9) . ?
N2A C72A 1.473(11) . ?
C1A C6A 1.398(11) . ?
C1A C2A 1.427(13) . ?
C2A C3A 1.401(13) . ?
C2A C7A 1.408(11) . ?
C3A C4A 1.350(12) . ?
C4A C5A 1.364(13) . ?
C5A C26A 1.441(12) . ?
C5A C6A 1.475(12) . ?
C7A C8A 1.402(13) . ?
C8A C9A 1.391(11) . ?
C9A C10A 1.352(12) . ?
C10A C11A 1.424(12) . ?
C11A C12A 1.393(14) . ?
C11A C61A 1.472(11) . ?
C12A C13A 1.366(12) . ?
C13A C14A 1.375(14) . ?
C14A C15A 1.429(14) . ?
C14A C22A 1.490(12) . ?
C15A C16A 1.473(14) . ?
C16A C17A 1.352(16) . ?
C16A C21A 1.405(14) . ?
C17A C18A 1.377(15) . ?
C18A C19A 1.271(18) . ?
C18A F1A 1.433(16) . ?
C19A C20A 1.278(16) . ?
C19A F2A 1.357(12) . ?
C20A C21A 1.452(14) . ?
C21A C22A 1.404(14) . ?
C22A C23A 1.373(14) . ?
C23A C25A 1.424(8) . ?
C23A C24A 1.427(9) . ?
C24A N3A 1.095(16) . ?
C25A N4A 1.131(12) . ?
C26A C27A 1.394(12) . ?
C27A C28A 1.360(11) . ?
C28A C29A 1.398(12) . ?
C29A C30A 1.369(12) . ?
C30A C31A 1.421(14) . ?
C30A C88A 1.487(11) . ?
C31A C32A 1.430(13) . ?
C32A C33A 1.328(13) . ?
C33A C41A 1.467(12) . ?
C33A C34A 1.475(13) . ?
C34A C35A 1.459(13) . ?
C35A C36A 1.356(13) . ?
C35A C40A 1.408(12) . ?
C36A C37A 1.431(14) . ?
C37A F3A 1.275(12) . ?
C37A C38A 1.354(14) . ?
C38A C39A 1.300(14) . ?
C38A F4A 1.308(11) . ?
C39A C40A 1.483(14) . ?
C40A C41A 1.474(14) . ?
C41A C42A 1.348(12) . ?
C42A C44A 1.432(8) . ?
C42A C43A 1.456(9) . ?
C43A N5A 1.175(14) . ?
C44A N6A 1.152(12) . ?
C45A C46A 1.535(8) . ?
C46A C53A 1.529(8) . ?
C46A C47A 1.541(8) . ?
C47A C48A 1.533(9) . ?
C48A C49A 1.546(9) . ?
C49A C50A 1.547(9) . ?
C50A C51A 1.525(10) . ?
C51A C52A 1.552(9) . ?
C53A C54A 1.540(9) . ?
C54A C55A 1.542(8) . ?
C55A C56A 1.536(9) . ?
C56A C57A 1.535(9) . ?
C57A C58A 1.538(10) . ?
C58A C59A 1.539(10) . ?
C59A C60A 1.545(10) . ?
C61A C62A 1.531(8) . ?
C62A C63A 1.519(8) . ?
C63A C64A 1.545(9) . ?
C64A C65A 1.533(9) . ?
C65A C66A 1.503(9) . ?
C66A C67A 1.534(8) . ?
C67A C68A 1.491(9) . ?
C68A C69A 1.502(9) . ?
C69A C70A 1.542(9) . ?
C70A C71A 1.550(9) . ?
C72A C73A 1.522(7) . ?
C73A C74A 1.518(8) . ?
C73A C80A 1.535(8) . ?
C74A C75A 1.530(9) . ?
C75A C76A 1.517(9) . ?
C76A C77A 1.490(9) . ?
C77A C78A 1.485(8) . ?
C78A C79A 1.514(9) . ?
C80A C81A 1.525(8) . ?
C81A C82A 1.532(8) . ?
C82A C83A 1.518(8) . ?
C83A C84A 1.527(8) . ?
C84A C85A 1.527(8) . ?
C85A C86A 1.524(9) . ?
C86A C87A 1.540(9) . ?
C88A C89A 1.532(8) . ?
C89A C90A 1.532(9) . ?
C90A C91A 1.548(9) . ?
C91A C92A 1.548(10) . ?
C92A C93A 1.544(10) . ?
C93A C94A 1.533(9) . ?
C94A C95A 1.552(9) . ?
C95A C96A 1.529(10) . ?
C96A C97A 1.535(9) . ?
C97A C98A 1.539(10) . ?
Br1B C3B 1.878(9) . ?
Br2B C4B 1.828(9) . ?
S1B C7B 1.737(9) . ?
S1B C10B 1.759(9) . ?
S2B C9B 1.731(10) . ?
S2B C12B 1.768(9) . ?
S3B C26B 1.726(10) . ?
S3B C29B 1.760(8) . ?
S4B C28B 1.710(8) . ?
S4B C31B 1.718(11) . ?
O1B C15B 1.205(11) . ?
O2B C34B 1.174(13) . ?
N1B C1B 1.358(11) . ?
N1B C8B 1.421(10) . ?
N1B C45B 1.499(10) . ?
N2B C27B 1.321(11) . ?
N2B C6B 1.408(9) . ?
N2B C72B 1.474(9) . ?
C1B C6B 1.401(12) . ?
C1B C2B 1.477(10) . ?
C2B C7B 1.360(12) . ?
C2B C3B 1.394(12) . ?
C3B C4B 1.396(13) . ?
C4B C5B 1.425(11) . ?
C5B C26B 1.397(12) . ?
C5B C6B 1.421(11) . ?
C7B C8B 1.420(11) . ?
C8B C9B 1.364(12) . ?
C9B C10B 1.397(11) . ?
C10B C11B 1.416(13) . ?
C11B C12B 1.429(12) . ?
C11B C61B 1.446(10) . ?
C12B C13B 1.343(12) . ?
C13B C14B 1.445(12) . ?
C14B C15B 1.444(11) . ?
C14B C22B 1.465(11) . ?
C15B C16B 1.496(11) . ?
C16B C17B 1.356(11) . ?
C16B C21B 1.383(11) . ?
C17B C18B 1.431(12) . ?
C18B F1B 1.300(11) . ?
C18B C19B 1.379(13) . ?
C19B C20B 1.276(12) . ?
C19B F2B 1.343(10) . ?
C20B C21B 1.452(11) . ?
C21B C22B 1.438(11) . ?
C22B C23B 1.362(11) . ?
C23B C25B 1.455(8) . ?
C23B C24B 1.457(8) . ?
C24B N3B 1.138(11) . ?
C25B N4B 1.173(12) . ?
C26B C27B 1.403(11) . ?
C27B C28B 1.428(12) . ?
C28B C29B 1.366(13) . ?
C29B C30B 1.427(13) . ?
C30B C31B 1.445(12) . ?
C30B C88B 1.461(13) . ?
C31B C32B 1.377(12) . ?
C32B C33B 1.396(12) . ?
C33B C34B 1.393(16) . ?
C33B C41B 1.459(14) . ?
C34B C35B 1.523(14) . ?
C35B C40B 1.325(15) . ?
C35B C36B 1.370(16) . ?
C36B C37B 1.397(16) . ?
C37B C38B 1.269(17) . ?
C37B F3B 1.296(15) . ?
C38B F4B 1.332(13) . ?
C38B C39B 1.371(17) . ?
C39B C40B 1.469(15) . ?
C40B C41B 1.510(15) . ?
C41B C42B 1.338(14) . ?
C42B C43B 1.452(9) . ?
C42B C44B 1.469(9) . ?
C43B N5B 1.111(13) . ?
C44B N6B 1.141(13) . ?
C45B C46B 1.498(8) . ?
C46B C53B 1.474(8) . ?
C46B C47B 1.526(8) . ?
C47B C48B 1.534(9) . ?
C48B C49B 1.556(9) . ?
C49B C50B 1.536(10) . ?
C50B C51B 1.550(9) . ?
C51B C52B 1.549(10) . ?
C53B C54B 1.508(8) . ?
C54B C55B 1.505(8) . ?
C55B C56B 1.518(9) . ?
C56B C57B 1.528(9) . ?
C57B C58B 1.541(9) . ?
C58B C59B 1.534(10) . ?
C59B C60B 1.542(10) . ?
C61B C62B 1.545(8) . ?
C62B C63B 1.546(9) . ?
C63B C64B 1.496(9) . ?
C64B C65B 1.544(9) . ?
C65B C66B 1.563(9) . ?
C66B C67B 1.543(9) . ?
C67B C68B 1.535(9) . ?
C68B C69B 1.521(9) . ?
C69B C70B 1.551(9) . ?
C70B C71B 1.542(10) . ?
C72B C73B 1.538(8) . ?
C73B C80B 1.502(9) . ?
C73B C74B 1.542(9) . ?
C74B C75B 1.545(10) . ?
C75B C76B 1.555(10) . ?
C76B C77B 1.521(9) . ?
C77B C78B 1.541(10) . ?
C78B C79B 1.546(9) . ?
C80B C81B 1.496(9) . ?
C81B C82B 1.558(9) . ?
C82B C83B 1.546(9) . ?
C83B C84B 1.540(9) . ?
C84B C85B 1.531(9) . ?
C85B C86B 1.538(10) . ?
C86B C87B 1.539(10) . ?
C88B C89B 1.505(9) . ?
C89B C90B 1.520(8) . ?
C90B C91B 1.526(9) . ?
C91B C92B 1.554(9) . ?
C92B C93B 1.534(9) . ?
C93B C94B 1.545(9) . ?
C94B C95B 1.542(10) . ?
C95B C96B 1.531(10) . ?
C96B C97B 1.548(10) . ?
C97B C98B 1.525(10) . ?
Br1C C3C 1.903(13) . ?
Br2C C4C 1.913(15) . ?
S1C C10C 1.730(13) . ?
S1C C7C 1.789(11) . ?
S2C C9C 1.649(12) . ?
S2C C12C 1.700(13) . ?
S3C C26C 1.706(12) . ?
S3C C29C 1.748(13) . ?
S4C C28C 1.697(11) . ?
S4C C31C 1.752(11) . ?
O1C C15C 1.233(15) . ?
O2C C34C 1.242(14) . ?
N1C C8C 1.340(12) . ?
N1C C1C 1.352(13) . ?
N1C C45C 1.452(13) . ?
N2C C6C 1.395(12) . ?
N2C C27C 1.397(12) . ?
N2C C72C 1.455(11) . ?
C1C C2C 1.417(15) . ?
C1C C6C 1.473(13) . ?
C2C C3C 1.329(17) . ?
C2C C7C 1.411(15) . ?
C3C C4C 1.389(16) . ?
C4C C5C 1.455(15) . ?
C5C C6C 1.361(14) . ?
C5C C26C 1.424(15) . ?
C7C C8C 1.349(16) . ?
C8C C9C 1.425(9) . ?
C9C C10C 1.457(16) . ?
C10C C11C 1.377(14) . ?
C11C C12C 1.440(17) . ?
C11C C61C 1.544(16) . ?
C12C C13C 1.447(15) . ?
C13C C14C 1.358(16) . ?
C14C C15C 1.404(14) . ?
C14C C22C 1.554(13) . ?
C15C C16C 1.523(14) . ?
C16C C17C 1.335(14) . ?
C16C C21C 1.390(14) . ?
C17C C18C 1.489(15) . ?
C18C F1C 1.316(14) . ?
C18C C19C 1.351(16) . ?
C19C C20C 1.265(15) . ?
C19C F2C 1.363(14) . ?
C20C C21C 1.485(14) . ?
C21C C22C 1.373(13) . ?
C22C C23C 1.384(13) . ?
C23C C24C 1.455(8) . ?
C23C C25C 1.458(8) . ?
C24C N3C 1.160(13) . ?
C25C N4C 1.214(15) . ?
C26C C27C 1.392(14) . ?
C27C C28C 1.435(12) . ?
C28C C29C 1.375(14) . ?
C29C C30C 1.404(14) . ?
C30C C31C 1.384(16) . ?
C30C C88C 1.491(16) . ?
C31C C32C 1.433(15) . ?
C32C C33C 1.309(15) . ?
C33C C34C 1.409(13) . ?
C33C C41C 1.537(13) . ?
C34C C35C 1.532(13) . ?
C35C C36C 1.335(14) . ?
C35C C40C 1.382(14) . ?
C36C C37C 1.477(16) . ?
C37C F3C 1.281(15) . ?
C37C C38C 1.352(16) . ?
C38C C39C 1.256(15) . ?
C38C F4C 1.377(14) . ?
C39C C40C 1.498(14) . ?
C40C C41C 1.387(13) . ?
C41C C42C 1.363(13) . ?
C42C C43C 1.438(8) . ?
C42C C44C 1.460(8) . ?
C43C N5C 1.118(12) . ?
C44C N6C 1.226(17) . ?
C45C C46C 1.520(8) . ?
C46C C47C 1.488(8) . ?
C46C C53C 1.506(8) . ?
C47C C48C 1.529(9) . ?
C48C C49C 1.565(9) . ?
C49C C50C 1.514(9) . ?
C50C C51C 1.562(9) . ?
C51C C52C 1.542(10) . ?
C53C C54C 1.515(8) . ?
C54C C55C 1.520(8) . ?
C55C C56C 1.518(9) . ?
C56C C57C 1.532(9) . ?
C57C C58C 1.549(10) . ?
C58C C59C 1.532(10) . ?
C59C C60C 1.550(9) . ?
C61C C62C 1.536(9) . ?
C62C C63C 1.536(8) . ?
C63C C64C 1.539(9) . ?
C64C C65C 1.522(8) . ?
C65C C66C 1.544(9) . ?
C66C C67C 1.534(8) . ?
C67C C68C 1.520(9) . ?
C68C C69C 1.541(9) . ?
C69C C70C 1.522(9) . ?
C70C C71C 1.536(9) . ?
C72C C73C 1.526(8) . ?
C73C C74C 1.524(8) . ?
C73C C80C 1.525(7) . ?
C74C C75C 1.527(8) . ?
C75C C76C 1.549(9) . ?
C76C C77C 1.544(9) . ?
C77C C78C 1.548(9) . ?
C78C C79C 1.546(10) . ?
C80C C81C 1.516(8) . ?
C81C C82C 1.532(8) . ?
C82C C83C 1.531(9) . ?
C83C C84C 1.539(9) . ?
C84C C85C 1.522(9) . ?
C85C C86C 1.528(9) . ?
C86C C87C 1.534(10) . ?
C88C C89C 1.535(9) . ?
C89C C90C 1.491(9) . ?
C90C C91C 1.538(9) . ?
C91C C92C 1.516(9) . ?
C92C C93C 1.536(9) . ?
C93C C94C 1.526(9) . ?
C94C C95C 1.528(9) . ?
C95C C96C 1.557(9) . ?
C96C C97C 1.547(10) . ?
C97C C98C 1.551(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
C7A S1A C10A 88.5(5) . . ?
C9A S2A C12A 90.0(5) . . ?
C26A S3A C29A 88.9(4) . . ?
C28A S4A C31A 90.6(5) . . ?
C8A N1A C1A 105.0(7) . . ?
C8A N1A C45A 117.1(7) . . ?
C1A N1A C45A 127.9(7) . . ?
C6A N2A C27A 107.6(7) . . ?
C6A N2A C72A 133.6(7) . . ?
C27A N2A C72A 118.2(7) . . ?
C6A C1A N1A 130.4(9) . . ?
C6A C1A C2A 118.9(8) . . ?
N1A C1A C2A 110.5(7) . . ?
C3A C2A C7A 133.0(10) . . ?
C3A C2A C1A 121.2(8) . . ?
C7A C2A C1A 105.7(8) . . ?
C4A C3A C2A 120.6(10) . . ?
C4A C3A Br1A 121.9(8) . . ?
C2A C3A Br1A 117.4(7) . . ?
C3A C4A C5A 120.2(9) . . ?
C3A C4A Br2A 121.4(8) . . ?
C5A C4A Br2A 118.4(7) . . ?
C4A C5A C26A 132.5(8) . . ?
C4A C5A C6A 122.2(8) . . ?
C26A C5A C6A 105.3(8) . . ?
N2A C6A C1A 134.6(9) . . ?
N2A C6A C5A 108.8(7) . . ?
C1A C6A C5A 116.5(9) . . ?
C8A C7A C2A 108.5(8) . . ?
C8A C7A S1A 112.3(7) . . ?
C2A C7A S1A 139.2(8) . . ?
C9A C8A C7A 113.1(8) . . ?
C9A C8A N1A 136.7(9) . . ?
C7A C8A N1A 110.2(7) . . ?
C10A C9A C8A 112.3(8) . . ?
C10A C9A S2A 112.4(6) . . ?
C8A C9A S2A 135.1(7) . . ?
C9A C10A C11A 116.1(9) . . ?
C9A C10A S1A 113.8(6) . . ?
C11A C10A S1A 129.7(8) . . ?
C12A C11A C10A 109.4(8) . . ?
C12A C11A C61A 128.4(9) . . ?
C10A C11A C61A 122.2(10) . . ?
C13A C12A C11A 124.9(9) . . ?
C13A C12A S2A 123.1(9) . . ?
C11A C12A S2A 112.0(6) . . ?
C12A C13A C14A 139.4(10) . . ?
C13A C14A C15A 124.7(8) . . ?
C13A C14A C22A 129.7(10) . . ?
C15A C14A C22A 105.4(9) . . ?
O1A C15A C14A 130.6(9) . . ?
O1A C15A C16A 120.4(11) . . ?
C14A C15A C16A 108.9(9) . . ?
C17A C16A C21A 123.6(11) . . ?
C17A C16A C15A 129.4(11) . . ?
C21A C16A C15A 107.0(11) . . ?
C16A C17A C18A 114.3(13) . . ?
C19A C18A C17A 125.8(16) . . ?
C19A C18A F1A 120.2(12) . . ?
C17A C18A F1A 113.9(14) . . ?
C18A C19A C20A 121.2(12) . . ?
C18A C19A F2A 120.0(15) . . ?
C20A C19A F2A 118.7(13) . . ?
C19A C20A C21A 121.5(11) . . ?
C16A C21A C22A 110.2(9) . . ?
C16A C21A C20A 113.4(11) . . ?
C22A C21A C20A 136.3(11) . . ?
C23A C22A C21A 126.0(10) . . ?
C23A C22A C14A 125.5(10) . . ?
C21A C22A C14A 108.4(9) . . ?
C22A C23A C25A 127.7(12) . . ?
C22A C23A C24A 128.9(9) . . ?
C25A C23A C24A 103.4(11) . . ?
N3A C24A C23A 173.2(15) . . ?
N4A C25A C23A 172.4(16) . . ?
C27A C26A C5A 107.3(7) . . ?
C27A C26A S3A 114.3(7) . . ?
C5A C26A S3A 138.4(8) . . ?
C28A C27A C26A 111.9(8) . . ?
C28A C27A N2A 137.2(9) . . ?
C26A C27A N2A 110.9(7) . . ?
C27A C28A C29A 113.3(9) . . ?
C27A C28A S4A 136.5(7) . . ?
C29A C28A S4A 110.2(7) . . ?
C30A C29A C28A 116.9(9) . . ?
C30A C29A S3A 131.6(7) . . ?
C28A C29A S3A 111.4(7) . . ?
C29A C30A C31A 109.2(8) . . ?
C29A C30A C88A 123.4(10) . . ?
C31A C30A C88A 127.2(8) . . ?
C30A C31A C32A 122.9(8) . . ?
C30A C31A S4A 113.1(7) . . ?
C32A C31A S4A 124.0(8) . . ?
C33A C32A C31A 139.0(9) . . ?
C32A C33A C41A 128.5(9) . . ?
C32A C33A C34A 124.6(8) . . ?
C41A C33A C34A 106.5(9) . . ?
O2A C34A C35A 121.5(9) . . ?
O2A C34A C33A 129.7(9) . . ?
C35A C34A C33A 108.8(7) . . ?
C36A C35A C40A 124.4(10) . . ?
C36A C35A C34A 127.9(9) . . ?
C40A C35A C34A 107.7(9) . . ?
C35A C36A C37A 118.0(10) . . ?
F3A C37A C38A 120.5(11) . . ?
F3A C37A C36A 120.7(10) . . ?
C38A C37A C36A 118.8(11) . . ?
C39A C38A F4A 116.4(11) . . ?
C39A C38A C37A 124.3(11) . . ?
F4A C38A C37A 119.3(11) . . ?
C38A C39A C40A 120.7(10) . . ?
C35A C40A C41A 110.0(8) . . ?
C35A C40A C39A 113.8(9) . . ?
C41A C40A C39A 136.2(9) . . ?
C42A C41A C33A 128.2(10) . . ?
C42A C41A C40A 124.6(9) . . ?
C33A C41A C40A 107.0(8) . . ?
C41A C42A C44A 125.9(10) . . ?
C41A C42A C43A 126.1(8) . . ?
C44A C42A C43A 107.7(8) . . ?
N5A C43A C42A 174.7(13) . . ?
N6A C44A C42A 175.5(13) . . ?
N1A C45A C46A 117.2(7) . . ?
C53A C46A C45A 110.6(6) . . ?
C53A C46A C47A 120.3(9) . . ?
C45A C46A C47A 108.6(7) . . ?
C48A C47A C46A 108.7(7) . . ?
C47A C48A C49A 109.5(8) . . ?
C48A C49A C50A 107.0(9) . . ?
C51A C50A C49A 109.4(9) . . ?
C50A C51A C52A 109.0(9) . . ?
C46A C53A C54A 109.2(7) . . ?
C53A C54A C55A 108.0(8) . . ?
C56A C55A C54A 109.2(8) . . ?
C57A C56A C55A 108.5(8) . . ?
C56A C57A C58A 108.7(9) . . ?
C57A C58A C59A 108.4(9) . . ?
C58A C59A C60A 108.3(9) . . ?
C11A C61A C62A 113.7(7) . . ?
C63A C62A C61A 109.8(7) . . ?
C62A C63A C64A 110.9(8) . . ?
C65A C64A C63A 106.6(8) . . ?
C66A C65A C64A 113.3(9) . . ?
C65A C66A C67A 112.1(7) . . ?
C68A C67A C66A 114.1(8) . . ?
C67A C68A C69A 116.7(8) . . ?
C68A C69A C70A 112.6(8) . . ?
C69A C70A C71A 107.2(9) . . ?
N2A C72A C73A 117.2(7) . . ?
C74A C73A C72A 111.6(7) . . ?
C74A C73A C80A 136.4(10) . . ?
C72A C73A C80A 110.6(6) . . ?
C73A C74A C75A 109.5(7) . . ?
C76A C75A C74A 110.8(8) . . ?
C77A C76A C75A 113.6(8) . . ?
C78A C77A C76A 117.2(8) . . ?
C77A C78A C79A 115.3(8) . . ?
C81A C80A C73A 111.8(8) . . ?
C80A C81A C82A 109.5(7) . . ?
C83A C82A C81A 112.4(7) . . ?
C82A C83A C84A 110.9(7) . . ?
C85A C84A C83A 111.7(7) . . ?
C86A C85A C84A 111.2(8) . . ?
C85A C86A C87A 110.3(9) . . ?
C30A C88A C89A 113.9(8) . . ?
C88A C89A C90A 109.9(8) . . ?
C89A C90A C91A 107.8(8) . . ?
C90A C91A C92A 107.3(8) . . ?
C93A C92A C91A 107.1(9) . . ?
C94A C93A C92A 108.3(9) . . ?
C93A C94A C95A 108.0(9) . . ?
C96A C95A C94A 108.6(9) . . ?
C95A C96A C97A 109.6(9) . . ?
C96A C97A C98A 109.0(9) . . ?
C7B S1B C10B 90.3(4) . . ?
C9B S2B C12B 91.4(4) . . ?
C26B S3B C29B 89.5(4) . . ?
C28B S4B C31B 90.8(4) . . ?
C1B N1B C8B 110.2(6) . . ?
C1B N1B C45B 132.7(7) . . ?
C8B N1B C45B 116.9(8) . . ?
C27B N2B C6B 108.0(7) . . ?
C27B N2B C72B 116.9(8) . . ?
C6B N2B C72B 130.5(8) . . ?
N1B C1B C6B 135.2(7) . . ?
N1B C1B C2B 106.1(7) . . ?
C6B C1B C2B 118.5(8) . . ?
C7B C2B C3B 132.2(8) . . ?
C7B C2B C1B 108.1(7) . . ?
C3B C2B C1B 119.7(8) . . ?
C2B C3B C4B 121.9(8) . . ?
C2B C3B Br1B 118.8(7) . . ?
C4B C3B Br1B 118.6(6) . . ?
C3B C4B C5B 117.7(8) . . ?
C3B C4B Br2B 120.2(6) . . ?
C5B C4B Br2B 121.2(7) . . ?
C26B C5B C6B 106.4(7) . . ?
C26B C5B C4B 131.2(8) . . ?
C6B C5B C4B 122.5(8) . . ?
C1B C6B N2B 133.4(7) . . ?
C1B C6B C5B 119.1(7) . . ?
N2B C6B C5B 107.5(7) . . ?
C2B C7B C8B 108.9(7) . . ?
C2B C7B S1B 140.6(6) . . ?
C8B C7B S1B 110.5(7) . . ?
C9B C8B C7B 115.0(7) . . ?
C9B C8B N1B 138.3(8) . . ?
C7B C8B N1B 106.6(8) . . ?
C8B C9B C10B 111.6(8) . . ?
C8B C9B S2B 137.9(7) . . ?
C10B C9B S2B 110.6(7) . . ?
C9B C10B C11B 116.8(8) . . ?
C9B C10B S1B 112.6(7) . . ?
C11B C10B S1B 130.6(6) . . ?
C10B C11B C12B 108.7(7) . . ?
C10B C11B C61B 124.2(8) . . ?
C12B C11B C61B 127.1(9) . . ?
C13B C12B C11B 120.0(8) . . ?
C13B C12B S2B 127.4(7) . . ?
C11B C12B S2B 112.6(7) . . ?
C12B C13B C14B 135.8(8) . . ?
C13B C14B C15B 124.7(9) . . ?
C13B C14B C22B 128.2(8) . . ?
C15B C14B C22B 107.2(8) . . ?
O1B C15B C14B 129.3(9) . . ?
O1B C15B C16B 123.2(8) . . ?
C14B C15B C16B 107.5(8) . . ?
C17B C16B C21B 126.9(9) . . ?
C17B C16B C15B 126.2(9) . . ?
C21B C16B C15B 106.9(8) . . ?
C16B C17B C18B 115.7(10) . . ?
F1B C18B C19B 123.2(10) . . ?
F1B C18B C17B 118.4(11) . . ?
C19B C18B C17B 118.4(10) . . ?
C20B C19B F2B 120.1(11) . . ?
C20B C19B C18B 124.1(10) . . ?
F2B C19B C18B 115.7(10) . . ?
C19B C20B C21B 121.6(10) . . ?
C16B C21B C22B 111.2(8) . . ?
C16B C21B C20B 113.3(8) . . ?
C22B C21B C20B 135.4(9) . . ?
C23B C22B C21B 126.2(8) . . ?
C23B C22B C14B 126.8(8) . . ?
C21B C22B C14B 107.1(7) . . ?
C22B C23B C25B 124.6(9) . . ?
C22B C23B C24B 129.2(9) . . ?
C25B C23B C24B 106.2(8) . . ?
N3B C24B C23B 174.0(12) . . ?
N4B C25B C23B 175.3(13) . . ?
C5B C26B C27B 107.1(8) . . ?
C5B C26B S3B 139.3(7) . . ?
C27B C26B S3B 113.6(7) . . ?
N2B C27B C26B 110.7(8) . . ?
N2B C27B C28B 138.0(8) . . ?
C26B C27B C28B 111.0(9) . . ?
C29B C28B C27B 112.6(8) . . ?
C29B C28B S4B 113.3(7) . . ?
C27B C28B S4B 134.1(8) . . ?
C28B C29B C30B 114.6(8) . . ?
C28B C29B S3B 113.2(7) . . ?
C30B C29B S3B 132.1(8) . . ?
C29B C30B C31B 107.8(9) . . ?
C29B C30B C88B 127.2(9) . . ?
C31B C30B C88B 125.0(9) . . ?
C32B C31B C30B 121.7(10) . . ?
C32B C31B S4B 124.3(7) . . ?
C30B C31B S4B 113.5(7) . . ?
C31B C32B C33B 139.0(11) . . ?
C34B C33B C32B 122.9(10) . . ?
C34B C33B C41B 109.1(9) . . ?
C32B C33B C41B 127.9(12) . . ?
O2B C34B C33B 130.1(10) . . ?
O2B C34B C35B 121.7(12) . . ?
C33B C34B C35B 108.1(11) . . ?
C40B C35B C36B 123.9(11) . . ?
C40B C35B C34B 106.8(11) . . ?
C36B C35B C34B 129.2(12) . . ?
C35B C36B C37B 116.6(13) . . ?
C38B C37B F3B 117.3(14) . . ?
C38B C37B C36B 122.0(14) . . ?
F3B C37B C36B 120.6(14) . . ?
C37B C38B F4B 123.9(15) . . ?
C37B C38B C39B 123.7(13) . . ?
F4B C38B C39B 112.4(14) . . ?
C38B C39B C40B 116.3(12) . . ?
C35B C40B C39B 117.4(12) . . ?
C35B C40B C41B 111.6(10) . . ?
C39B C40B C41B 131.0(12) . . ?
C42B C41B C33B 129.1(10) . . ?
C42B C41B C40B 126.7(10) . . ?
C33B C41B C40B 104.2(11) . . ?
C41B C42B C43B 128.2(9) . . ?
C41B C42B C44B 128.2(11) . . ?
C43B C42B C44B 103.6(10) . . ?
N5B C43B C42B 176.2(12) . . ?
N6B C44B C42B 168.9(16) . . ?
C46B C45B N1B 115.7(8) . . ?
C53B C46B C45B 113.3(8) . . ?
C53B C46B C47B 123.4(12) . . ?
C45B C46B C47B 111.3(7) . . ?
C46B C47B C48B 111.6(8) . . ?
C47B C48B C49B 106.9(8) . . ?
C50B C49B C48B 109.3(9) . . ?
C49B C50B C51B 108.1(9) . . ?
C52B C51B C50B 109.1(9) . . ?
C46B C53B C54B 116.1(8) . . ?
C55B C54B C53B 112.8(7) . . ?
C54B C55B C56B 113.9(8) . . ?
C55B C56B C57B 110.3(9) . . ?
C56B C57B C58B 109.2(9) . . ?
C59B C58B C57B 108.5(9) . . ?
C58B C59B C60B 108.5(9) . . ?
C11B C61B C62B 114.1(7) . . ?
C61B C62B C63B 107.0(7) . . ?
C64B C63B C62B 111.4(8) . . ?
C63B C64B C65B 110.8(8) . . ?
C64B C65B C66B 105.7(8) . . ?
C67B C66B C65B 107.6(8) . . ?
C68B C67B C66B 108.4(9) . . ?
C69B C68B C67B 110.8(9) . . ?
C68B C69B C70B 109.2(8) . . ?
C71B C70B C69B 108.3(8) . . ?
N2B C72B C73B 114.5(7) . . ?
C80B C73B C72B 112.2(7) . . ?
C80B C73B C74B 121.3(11) . . ?
C72B C73B C74B 107.0(7) . . ?
C73B C74B C75B 107.5(9) . . ?
C74B C75B C76B 106.5(9) . . ?
C77B C76B C75B 109.2(9) . . ?
C76B C77B C78B 109.3(9) . . ?
C77B C78B C79B 107.3(8) . . ?
C81B C80B C73B 116.0(8) . . ?
C80B C81B C82B 108.7(9) . . ?
C83B C82B C81B 107.0(8) . . ?
C84B C83B C82B 108.6(8) . . ?
C85B C84B C83B 110.0(9) . . ?
C84B C85B C86B 109.3(9) . . ?
C85B C86B C87B 109.2(9) . . ?
C30B C88B C89B 116.6(9) . . ?
C88B C89B C90B 112.8(8) . . ?
C89B C90B C91B 112.2(8) . . ?
C90B C91B C92B 108.4(8) . . ?
C93B C92B C91B 108.2(8) . . ?
C92B C93B C94B 108.4(9) . . ?
C95B C94B C93B 107.7(9) . . ?
C96B C95B C94B 109.2(9) . . ?
C95B C96B C97B 108.2(9) . . ?
C98B C97B C96B 108.3(9) . . ?
C10C S1C C7C 90.3(7) . . ?
C9C S2C C12C 92.9(6) . . ?
C26C S3C C29C 89.7(6) . . ?
C28C S4C C31C 89.6(6) . . ?
C8C N1C C1C 111.8(10) . . ?
C8C N1C C45C 115.6(9) . . ?
C1C N1C C45C 126.8(8) . . ?
C6C N2C C27C 103.8(9) . . ?
C6C N2C C72C 131.2(8) . . ?
C27C N2C C72C 119.1(8) . . ?
N1C C1C C2C 108.1(10) . . ?
N1C C1C C6C 135.6(11) . . ?
C2C C1C C6C 116.3(11) . . ?
C3C C2C C7C 135.7(13) . . ?
C3C C2C C1C 122.0(11) . . ?
C7C C2C C1C 102.3(12) . . ?
C2C C3C C4C 124.6(12) . . ?
C2C C3C Br1C 119.3(9) . . ?
C4C C3C Br1C 116.1(12) . . ?
C3C C4C C5C 114.9(12) . . ?
C3C C4C Br2C 127.3(11) . . ?
C5C C4C Br2C 117.8(10) . . ?
C6C C5C C26C 108.1(10) . . ?
C6C C5C C4C 122.9(10) . . ?
C26C C5C C4C 128.9(12) . . ?
C5C C6C N2C 111.4(9) . . ?
C5C C6C C1C 119.0(10) . . ?
N2C C6C C1C 129.6(10) . . ?
C8C C7C C2C 112.3(11) . . ?
C8C C7C S1C 112.9(9) . . ?
C2C C7C S1C 134.7(12) . . ?
N1C C8C C7C 105.5(10) . . ?
N1C C8C C9C 140.6(12) . . ?
C7C C8C C9C 113.9(11) . . ?
C8C C9C C10C 110.9(11) . . ?
C8C C9C S2C 136.0(10) . . ?
C10C C9C S2C 113.0(8) . . ?
C11C C10C C9C 110.7(12) . . ?
C11C C10C S1C 137.2(12) . . ?
C9C C10C S1C 112.0(9) . . ?
C10C C11C C12C 111.8(11) . . ?
C10C C11C C61C 127.4(13) . . ?
C12C C11C C61C 120.6(11) . . ?
C11C C12C C13C 120.3(11) . . ?
C11C C12C S2C 111.5(9) . . ?
C13C C12C S2C 128.1(11) . . ?
C14C C13C C12C 132.9(12) . . ?
C13C C14C C15C 130.4(12) . . ?
C13C C14C C22C 126.7(12) . . ?
C15C C14C C22C 102.9(11) . . ?
O1C C15C C14C 126.4(14) . . ?
O1C C15C C16C 120.6(13) . . ?
C14C C15C C16C 113.0(12) . . ?
C17C C16C C21C 130.6(12) . . ?
C17C C16C C15C 127.9(12) . . ?
C21C C16C C15C 101.2(11) . . ?
C16C C17C C18C 115.8(13) . . ?
F1C C18C C19C 130.7(16) . . ?
F1C C18C C17C 116.3(14) . . ?
C19C C18C C17C 112.8(14) . . ?
C20C C19C C18C 131.0(16) . . ?
C20C C19C F2C 118.1(16) . . ?
C18C C19C F2C 110.9(14) . . ?
C19C C20C C21C 119.8(13) . . ?
C22C C21C C16C 116.6(12) . . ?
C22C C21C C20C 133.5(12) . . ?
C16C C21C C20C 109.9(11) . . ?
C21C C22C C23C 132.4(12) . . ?
C21C C22C C14C 106.2(10) . . ?
C23C C22C C14C 121.4(11) . . ?
C22C C23C C24C 135.0(12) . . ?
C22C C23C C25C 122.4(13) . . ?
C24C C23C C25C 102.4(11) . . ?
N3C C24C C23C 170.1(15) . . ?
N4C C25C C23C 163.2(19) . . ?
C27C C26C C5C 104.6(10) . . ?
C27C C26C S3C 113.7(9) . . ?
C5C C26C S3C 141.7(10) . . ?
C26C C27C N2C 112.1(9) . . ?
C26C C27C C28C 112.0(10) . . ?
N2C C27C C28C 135.8(11) . . ?
C29C C28C C27C 110.4(10) . . ?
C29C C28C S4C 112.8(8) . . ?
C27C C28C S4C 136.6(9) . . ?
C28C C29C C30C 114.7(11) . . ?
C28C C29C S3C 114.1(8) . . ?
C30C C29C S3C 131.2(10) . . ?
C31C C30C C29C 109.0(10) . . ?
C31C C30C C88C 127.6(11) . . ?
C29C C30C C88C 123.3(12) . . ?
C30C C31C C32C 122.9(11) . . ?
C30C C31C S4C 113.8(8) . . ?
C32C C31C S4C 123.2(11) . . ?
C33C C32C C31C 139.3(12) . . ?
C32C C33C C34C 126.7(11) . . ?
C32C C33C C41C 128.5(12) . . ?
C34C C33C C41C 104.7(10) . . ?
O2C C34C C33C 130.9(11) . . ?
O2C C34C C35C 118.2(12) . . ?
C33C C34C C35C 110.9(11) . . ?
C36C C35C C40C 129.7(13) . . ?
C36C C35C C34C 127.1(13) . . ?
C40C C35C C34C 102.6(11) . . ?
C35C C36C C37C 116.4(14) . . ?
F3C C37C C38C 129.7(17) . . ?
F3C C37C C36C 118.0(16) . . ?
C38C C37C C36C 111.8(15) . . ?
C39C C38C C37C 130.9(16) . . ?
C39C C38C F4C 120.7(16) . . ?
C37C C38C F4C 108.1(14) . . ?
C38C C39C C40C 119.9(14) . . ?
C35C C40C C41C 115.9(11) . . ?
C35C C40C C39C 109.5(11) . . ?
C41C C40C C39C 134.5(13) . . ?
C42C C41C C40C 131.0(12) . . ?
C42C C41C C33C 123.1(11) . . ?
C40C C41C C33C 105.9(10) . . ?
C41C C42C C43C 134.0(11) . . ?
C41C C42C C44C 123.7(13) . . ?
C43C C42C C44C 102.2(12) . . ?
N5C C43C C42C 173.5(14) . . ?
N6C C44C C42C 149(2) . . ?
N1C C45C C46C 118.4(8) . . ?
C47C C46C C53C 110.6(9) . . ?
C47C C46C C45C 113.1(7) . . ?
C53C C46C C45C 113.1(7) . . ?
C46C C47C C48C 114.4(8) . . ?
C47C C48C C49C 106.2(8) . . ?
C50C C49C C48C 110.3(9) . . ?
C49C C50C C51C 108.2(9) . . ?
C52C C51C C50C 107.8(8) . . ?
C46C C53C C54C 114.5(8) . . ?
C53C C54C C55C 112.3(8) . . ?
C56C C55C C54C 111.3(8) . . ?
C55C C56C C57C 111.1(9) . . ?
C56C C57C C58C 108.7(9) . . ?
C59C C58C C57C 109.0(9) . . ?
C58C C59C C60C 109.2(9) . . ?
C62C C61C C11C 112.8(10) . . ?
C63C C62C C61C 104.8(10) . . ?
C62C C63C C64C 110.7(8) . . ?
C65C C64C C63C 109.3(7) . . ?
C64C C65C C66C 111.6(8) . . ?
C67C C66C C65C 107.6(8) . . ?
C68C C67C C66C 112.5(8) . . ?
C67C C68C C69C 109.6(8) . . ?
C70C C69C C68C 111.0(9) . . ?
C69C C70C C71C 109.1(9) . . ?
N2C C72C C73C 117.1(7) . . ?
C74C C73C C80C 112.7(8) . . ?
C74C C73C C72C 110.4(6) . . ?
C80C C73C C72C 112.4(6) . . ?
C73C C74C C75C 111.6(7) . . ?
C74C C75C C76C 108.7(7) . . ?
C77C C76C C75C 107.7(8) . . ?
C76C C77C C78C 107.1(8) . . ?
C79C C78C C77C 107.0(9) . . ?
C81C C80C C73C 113.9(7) . . ?
C80C C81C C82C 111.4(7) . . ?
C81C C82C C83C 110.5(7) . . ?
C82C C83C C84C 109.7(8) . . ?
C85C C84C C83C 110.3(8) . . ?
C84C C85C C86C 111.5(8) . . ?
C85C C86C C87C 111.1(9) . . ?
C30C C88C C89C 114.0(11) . . ?
C90C C89C C88C 111.9(9) . . ?
C89C C90C C91C 112.4(8) . . ?
C92C C91C C90C 109.7(8) . . ?
C91C C92C C93C 110.2(9) . . ?
C94C C93C C92C 107.9(9) . . ?
C93C C94C C95C 111.4(9) . . ?
C94C C95C C96C 107.1(8) . . ?
C97C C96C C95C 107.3(9) . . ?
C96C C97C C98C 107.3(9) . . ?

_refine_diff_density_max         1.514
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.165



