# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_ic22935
_database_code_depnum_ccdc_archive 'CCDC 2433056'
loop_
_audit_author_name
_audit_author_address
'Su-Ying Chien'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-05-08 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            'C95 H95 Cl9 F9 N9 O2 S4'
_chemical_formula_weight         2013.08

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'
Cl Cl 0.3639 0.7018 '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'
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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.8750(5)
_cell_length_b                   64.4991(16)
_cell_length_c                   7.6507(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.3746(13)
_cell_angle_gamma                90
_cell_volume                     9726.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9673
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      69.73

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             4168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.495
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    3.754
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_T_max  0.8061
_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 (PHOTON III C14 COMS-10cmx14cm)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77914
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -78
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18404
_reflns_number_gt                13218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker 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    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'Bruker APEX5 v2023.9-4'
_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)+(0.1979P)²+20.6394P] 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       0.00058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18404
_refine_ls_number_parameters     1162
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1124
_refine_ls_wR_factor_ref         0.3489
_refine_ls_wR_factor_gt          0.3194
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_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
S1 S 0.71653(7) 0.59017(2) 0.0913(2) 0.0506(4) Uani 1 1 d . . . . .
S2 S 0.54443(7) 0.55647(2) 0.19108(19) 0.0466(3) Uani 1 1 d . . . . .
S3 S 0.56448(6) 0.71514(2) 0.18121(18) 0.0438(3) Uani 1 1 d . . . . .
S4 S 0.35966(6) 0.70221(2) 0.23290(18) 0.0449(3) Uani 1 1 d . . . . .
F1 F 0.8646(2) 0.66552(9) 0.4268(6) 0.0969(16) Uani 1 1 d . . . . .
F2 F 0.9951(2) 0.67729(9) 0.4370(8) 0.1049(18) Uani 1 1 d . . . . .
F3 F 1.0393(2) 0.69317(8) 0.1481(7) 0.0945(15) Uani 1 1 d . . . . .
F4 F 0.9527(3) 0.69848(11) -0.1481(7) 0.1180(18) Uani 1 1 d . U . . .
F5 F 0.8203(3) 0.68807(10) -0.1572(7) 0.1117(16) Uani 1 1 d . U . . .
F6 F 0.2979(2) 0.46524(6) 0.3900(6) 0.0787(12) Uani 1 1 d . . . . .
F7 F 0.3713(2) 0.43253(6) 0.3323(6) 0.0774(11) Uani 1 1 d . . . . .
F8 F -0.0069(2) 0.72079(8) 0.5644(7) 0.0888(13) Uani 1 1 d . . . . .
F9 F -0.0091(2) 0.76210(7) 0.5736(6) 0.0829(12) Uani 1 1 d . . . . .
O1 O 0.4657(2) 0.52678(6) 0.2856(7) 0.0683(12) Uani 1 1 d . . . . .
O2 O 0.2276(2) 0.70696(6) 0.3070(7) 0.0631(11) Uani 1 1 d . . . . .
N1 N 0.7533(2) 0.64838(7) 0.1122(6) 0.0474(10) Uani 1 1 d . U . . .
N2 N 0.7145(2) 0.68057(7) 0.1429(6) 0.0498(11) Uani 1 1 d . . . . .
N3 N 0.5420(2) 0.61296(6) 0.1545(6) 0.0410(9) Uani 1 1 d . . . . .
N4 N 0.4806(2) 0.66111(6) 0.1702(6) 0.0413(9) Uani 1 1 d . . . . .
N5 N 0.7111(4) 0.48138(11) 0.0271(13) 0.103(3) Uani 1 1 d . U . . .
N6 N 0.5976(3) 0.42824(9) 0.1282(8) 0.0690(15) Uani 1 1 d . . . . .
N7 N 0.3334(3) 0.79482(9) 0.1946(9) 0.0768(17) Uani 1 1 d . . . . .
N8 N 0.1575(4) 0.81306(10) 0.4176(10) 0.0839(19) Uani 1 1 d . . . . .
C1 C 0.8392(3) 0.67633(10) 0.1345(9) 0.0566(14) Uani 1 1 d . . . . .
C2 C 0.8855(3) 0.67416(11) 0.2834(9) 0.0639(16) Uani 1 1 d . . . . .
C3 C 0.9521(3) 0.67985(12) 0.2896(11) 0.0719(19) Uani 1 1 d . . . . .
C4 C 0.9744(4) 0.68790(12) 0.1428(11) 0.074(2) Uani 1 1 d . . . . .
C5 C 0.9294(4) 0.69101(15) -0.0061(11) 0.083(2) Uani 1 1 d . U . . .
C6 C 0.8627(4) 0.68514(15) -0.0087(11) 0.085(2) Uani 1 1 d . U . . .
C7 C 0.7676(3) 0.66879(9) 0.1282(8) 0.0513(13) Uani 1 1 d . . . . .
C8 C 0.8015(5) 0.63226(14) 0.0975(17) 0.108(3) Uani 1 1 d . U . . .
H8A H 0.785384 0.623371 -0.003123 0.163 Uiso 1 1 calc R U . . .
H8B H 0.806859 0.623959 0.205702 0.163 Uiso 1 1 calc R U . . .
H8C H 0.845226 0.638378 0.079908 0.163 Uiso 1 1 calc R U . . .
C9 C 0.5719(2) 0.63264(7) 0.1423(7) 0.0398(10) Uani 1 1 d D . . . .
C10 C 0.6413(2) 0.62962(8) 0.1195(7) 0.0423(11) Uani 1 1 d D . . . .
C11 C 0.6845(3) 0.64704(7) 0.1186(7) 0.0438(11) Uani 1 1 d D . . . .
C12 C 0.6608(2) 0.66701(7) 0.1377(7) 0.0421(11) Uani 1 1 d D . . . .
C13 C 0.5916(2) 0.67023(7) 0.1512(7) 0.0412(11) Uani 1 1 d D . . . .
C14 C 0.5457(2) 0.65323(7) 0.1512(6) 0.0398(10) Uani 1 1 d D . . . .
C15 C 0.6522(3) 0.60797(8) 0.1162(7) 0.0432(11) Uani 1 1 d . . . . .
C16 C 0.5912(3) 0.59837(8) 0.1413(7) 0.0426(11) Uani 1 1 d . . . . .
C17 C 0.5968(3) 0.57646(8) 0.1494(7) 0.0448(11) Uani 1 1 d . . . . .
C18 C 0.6604(3) 0.56989(8) 0.1197(8) 0.0472(12) Uani 1 1 d . . . . .
C19 C 0.6682(3) 0.54828(9) 0.1222(8) 0.0515(13) Uani 1 1 d . . . . .
C20 C 0.6092(3) 0.53847(8) 0.1610(7) 0.0471(12) Uani 1 1 d . . . . .
C21 C 0.6031(3) 0.51659(8) 0.1676(8) 0.0500(13) Uani 1 1 d . . . . .
H21 H 0.642414 0.509527 0.140403 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5525(3) 0.50343(9) 0.2049(8) 0.0491(12) Uani 1 1 d . . . . .
C23 C 0.4870(3) 0.50939(9) 0.2614(8) 0.0510(13) Uani 1 1 d . . . . .
C24 C 0.4494(3) 0.48995(9) 0.2867(8) 0.0520(13) Uani 1 1 d . . . . .
C25 C 0.3851(3) 0.48824(10) 0.3351(9) 0.0580(14) Uani 1 1 d . . . . .
H25 H 0.359126 0.500083 0.357423 0.070 Uiso 1 1 calc R U . . .
C26 C 0.3608(3) 0.46844(10) 0.3492(9) 0.0595(15) Uani 1 1 d . . . . .
C27 C 0.3999(4) 0.45137(9) 0.3187(9) 0.0598(15) Uani 1 1 d . . . . .
C28 C 0.4634(3) 0.45304(9) 0.2714(8) 0.0554(14) Uani 1 1 d . . . . .
H28 H 0.489296 0.441076 0.251627 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4894(3) 0.47303(8) 0.2530(8) 0.0500(12) Uani 1 1 d . . . . .
C30 C 0.5536(3) 0.48061(8) 0.1982(7) 0.0485(12) Uani 1 1 d . . . . .
C31 C 0.6034(3) 0.46808(9) 0.1425(9) 0.0557(14) Uani 1 1 d . . . . .
C32 C 0.6628(3) 0.47559(10) 0.0804(11) 0.0681(18) Uani 1 1 d . . . . .
C33 C 0.5988(3) 0.44599(9) 0.1369(9) 0.0576(14) Uani 1 1 d . . . . .
C34 C 0.5524(3) 0.68849(8) 0.1694(7) 0.0424(11) Uani 1 1 d . . . . .
C35 C 0.4868(3) 0.68241(8) 0.1802(7) 0.0423(11) Uani 1 1 d . . . . .
C36 C 0.4429(3) 0.69915(8) 0.1996(6) 0.0420(11) Uani 1 1 d . . . . .
C37 C 0.4774(3) 0.71826(8) 0.2022(7) 0.0402(10) Uani 1 1 d . . . . .
C38 C 0.4377(3) 0.73548(8) 0.2240(7) 0.0428(11) Uani 1 1 d . . . . .
C39 C 0.3701(3) 0.72920(8) 0.2459(7) 0.0420(11) Uani 1 1 d . . . . .
C40 C 0.3219(3) 0.74400(8) 0.2810(7) 0.0463(12) Uani 1 1 d . . . . .
H40 H 0.338814 0.757739 0.277091 0.056 Uiso 1 1 calc R U . . .
C41 C 0.2555(3) 0.74359(8) 0.3199(7) 0.0443(11) Uani 1 1 d . . . . .
C42 C 0.2139(3) 0.72491(9) 0.3418(8) 0.0503(13) Uani 1 1 d . . . . .
C43 C 0.1522(3) 0.73232(10) 0.4110(8) 0.0516(13) Uani 1 1 d . . . . .
C44 C 0.0990(3) 0.72057(11) 0.4597(9) 0.0631(16) Uani 1 1 d . . . . .
H44 H 0.099418 0.705856 0.453902 0.076 Uiso 1 1 calc R U . . .
C45 C 0.0458(3) 0.73118(13) 0.5167(9) 0.0680(18) Uani 1 1 d . . . . .
C46 C 0.0446(3) 0.75243(12) 0.5201(9) 0.0632(16) Uani 1 1 d . . . . .
C47 C 0.0969(3) 0.76454(11) 0.4712(8) 0.0596(15) Uani 1 1 d . . . . .
H47 H 0.095248 0.779256 0.473488 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1522(3) 0.75386(10) 0.4185(8) 0.0518(13) Uani 1 1 d . . . . .
C49 C 0.2160(3) 0.76149(9) 0.3579(7) 0.0466(12) Uani 1 1 d . . . . .
C50 C 0.2308(3) 0.78215(9) 0.3366(8) 0.0532(13) Uani 1 1 d . . . . .
C51 C 0.2887(3) 0.78933(9) 0.2598(9) 0.0564(14) Uani 1 1 d . . . . .
C52 C 0.1892(4) 0.79895(10) 0.3833(9) 0.0617(15) Uani 1 1 d . . . . .
C53 C 0.4769(3) 0.60573(7) 0.2018(7) 0.0449(11) Uani 1 1 d . . . . .
H53A H 0.473183 0.590594 0.181152 0.054 Uiso 1 1 calc R U . . .
H53B H 0.439729 0.612521 0.123959 0.054 Uiso 1 1 calc DR U . . .
C54 C 0.4684(4) 0.61017(14) 0.3906(9) 0.073(2) Uani 1 1 d . . . . .
H54 H 0.471551 0.625528 0.407604 0.088 Uiso 1 1 calc R U . . .
C55 C 0.5233(4) 0.60063(14) 0.5129(9) 0.077(2) Uani 1 1 d . U . . .
H55A H 0.567200 0.604054 0.471624 0.092 Uiso 1 1 calc R U . . .
H55B H 0.517898 0.585382 0.506318 0.092 Uiso 1 1 calc R U . . .
C56 C 0.5267(4) 0.60736(11) 0.7104(9) 0.0675(16) Uani 1 1 d . U . . .
H56A H 0.565999 0.600820 0.779419 0.101 Uiso 1 1 calc R U . . .
H56B H 0.485137 0.603003 0.756458 0.101 Uiso 1 1 calc R U . . .
H56C H 0.531133 0.622470 0.719105 0.101 Uiso 1 1 calc R U . . .
C57 C 0.3970(4) 0.60337(15) 0.4281(10) 0.082(2) Uani 1 1 d . . . . .
H57A H 0.394149 0.605753 0.554814 0.098 Uiso 1 1 calc R U . . .
H57B H 0.363352 0.612633 0.360928 0.098 Uiso 1 1 calc R U . . .
C58 C 0.3756(4) 0.58119(14) 0.3857(11) 0.082(2) Uani 1 1 d . . . . .
H58A H 0.409241 0.571651 0.449593 0.099 Uiso 1 1 calc R U . . .
H58B H 0.375279 0.578743 0.257894 0.099 Uiso 1 1 calc R U . . .
C59 C 0.3058(4) 0.57637(18) 0.4362(12) 0.098(3) Uani 1 1 d . . . . .
H59A H 0.271609 0.585384 0.368166 0.118 Uiso 1 1 calc R U . . .
H59B H 0.305318 0.579335 0.563043 0.118 Uiso 1 1 calc R U . . .
C60 C 0.2872(8) 0.5537(2) 0.400(2) 0.160(6) Uani 1 1 d . U . . .
H60A H 0.242566 0.550861 0.435624 0.240 Uiso 1 1 calc R U . . .
H60B H 0.321251 0.544766 0.466259 0.240 Uiso 1 1 calc R U . . .
H60C H 0.285967 0.550888 0.273314 0.240 Uiso 1 1 calc R U . . .
C61 C 0.7325(3) 0.53759(9) 0.0881(9) 0.0574(15) Uani 1 1 d . . . . .
H61A H 0.758626 0.546897 0.019067 0.069 Uiso 1 1 calc R U . . .
H61B H 0.720903 0.524945 0.017134 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7761(4) 0.53164(12) 0.2589(10) 0.0708(18) Uani 1 1 d . . . . .
H62A H 0.749710 0.522345 0.327335 0.085 Uiso 1 1 calc R U . . .
H62B H 0.787072 0.544321 0.329881 0.085 Uiso 1 1 calc R U . . .
C63 C 0.8424(4) 0.52080(14) 0.2300(12) 0.081(2) Uani 1 1 d . . . . .
H63A H 0.831384 0.507805 0.163589 0.097 Uiso 1 1 calc R U . . .
H63B H 0.867815 0.529838 0.156934 0.097 Uiso 1 1 calc R U . . .
C64 C 0.8873(4) 0.51571(16) 0.3985(14) 0.096(3) Uani 1 1 d . . . . .
H64A H 0.899176 0.528841 0.462111 0.115 Uiso 1 1 calc R U . . .
H64B H 0.929971 0.509656 0.367444 0.115 Uiso 1 1 calc R U . . .
C65 C 0.8579(4) 0.50077(16) 0.5256(13) 0.094(3) Uani 1 1 d . . . . .
H65A H 0.816550 0.507062 0.562587 0.112 Uiso 1 1 calc R U . . .
H65B H 0.844246 0.487784 0.461740 0.112 Uiso 1 1 calc R U . . .
C66 C 0.9061(5) 0.49548(18) 0.6881(14) 0.102(3) Uani 1 1 d . . . . .
H66A H 0.918044 0.508428 0.754348 0.122 Uiso 1 1 calc R U . . .
H66B H 0.948368 0.489877 0.650500 0.122 Uiso 1 1 calc R U . . .
C67 C 0.8797(5) 0.48006(16) 0.8110(13) 0.096(3) Uani 1 1 d . . . . .
H67A H 0.837150 0.485503 0.848082 0.115 Uiso 1 1 calc R U . . .
H67B H 0.868651 0.466953 0.746202 0.115 Uiso 1 1 calc R U . . .
C68 C 0.9289(6) 0.47549(19) 0.9725(16) 0.116(3) Uani 1 1 d . . . . .
H68A H 0.940737 0.488612 1.036185 0.140 Uiso 1 1 calc R U . . .
H68B H 0.971013 0.469694 0.935830 0.140 Uiso 1 1 calc R U . . .
C69 C 0.9003(7) 0.4600(2) 1.0995(16) 0.122(4) Uani 1 1 d . . . . .
H69A H 0.888742 0.446794 1.036679 0.146 Uiso 1 1 calc R U . . .
H69B H 0.858079 0.465723 1.136450 0.146 Uiso 1 1 calc R U . . .
C70 C 0.9522(9) 0.4557(3) 1.2660(19) 0.157(6) Uani 1 1 d . . . . .
H70A H 0.993543 0.449508 1.227792 0.188 Uiso 1 1 calc R U . . .
H70B H 0.965241 0.469029 1.324123 0.188 Uiso 1 1 calc R U . . .
C71 C 0.9276(13) 0.4419(3) 1.395(3) 0.230(10) Uani 1 1 d . . . . .
H71A H 0.907730 0.450115 1.482967 0.344 Uiso 1 1 calc R U . . .
H71B H 0.965568 0.433686 1.453596 0.344 Uiso 1 1 calc R U . . .
H71C H 0.893156 0.432537 1.335338 0.344 Uiso 1 1 calc R U . . .
C72 C 0.4122(3) 0.65305(8) 0.1107(8) 0.0475(12) Uani 1 1 d . . . . .
H72A H 0.378471 0.663063 0.144698 0.057 Uiso 1 1 calc R U . . .
H72B H 0.406110 0.639903 0.173599 0.057 Uiso 1 1 calc DR U . . .
C73 C 0.3975(5) 0.64913(19) -0.0846(11) 0.104(3) Uani 1 1 d D U . . .
H73 H 0.420979 0.635659 -0.099774 0.125 Uiso 1 1 calc R U . . .
C74 C 0.4285(5) 0.66313(18) -0.2009(12) 0.107(3) Uani 1 1 d D U . . .
H74A H 0.478206 0.661546 -0.172146 0.128 Uiso 1 1 calc R U . . .
H74B H 0.417412 0.677402 -0.166537 0.128 Uiso 1 1 calc R U . . .
C75 C 0.4133(4) 0.66201(12) -0.3944(10) 0.0738(19) Uani 1 1 d . . . . .
H75A H 0.418430 0.675796 -0.444892 0.111 Uiso 1 1 calc R U . . .
H75B H 0.366583 0.657174 -0.426588 0.111 Uiso 1 1 calc R U . . .
H75C H 0.444696 0.652323 -0.440325 0.111 Uiso 1 1 calc R U . . .
C76 C 0.3239(5) 0.64394(18) -0.1383(12) 0.101(3) Uani 1 1 d . U . . .
H76A H 0.295575 0.654216 -0.084980 0.122 Uiso 1 1 calc R U . . .
H76B H 0.313646 0.645209 -0.267949 0.122 Uiso 1 1 calc R U . . .
C77 C 0.3047(4) 0.62286(15) -0.0855(12) 0.087(2) Uani 1 1 d . U . . .
H77A H 0.312371 0.621911 0.044724 0.105 Uiso 1 1 calc R U . . .
H77B H 0.335017 0.612683 -0.132483 0.105 Uiso 1 1 calc R U . . .
C78 C 0.2316(5) 0.61684(19) -0.1479(15) 0.109(3) Uani 1 1 d . . . . .
H78A H 0.201027 0.627074 -0.102464 0.131 Uiso 1 1 calc R U . . .
H78B H 0.223915 0.617449 -0.278215 0.131 Uiso 1 1 calc R U . . .
C79 C 0.2135(6) 0.5955(2) -0.0893(19) 0.140(5) Uani 1 1 d . . . . .
H79A H 0.167572 0.591923 -0.143661 0.210 Uiso 1 1 calc R U . . .
H79B H 0.215194 0.595261 0.039282 0.210 Uiso 1 1 calc R U . . .
H79C H 0.245832 0.585382 -0.125393 0.210 Uiso 1 1 calc R U . . .
C80 C 0.4571(3) 0.75812(8) 0.2255(7) 0.0463(12) Uani 1 1 d . . . . .
H80A H 0.448641 0.763988 0.340276 0.056 Uiso 1 1 calc R U . . .
H80B H 0.425836 0.765194 0.133219 0.056 Uiso 1 1 calc R U . . .
C81 C 0.5294(3) 0.76379(8) 0.1972(8) 0.0475(12) Uani 1 1 d . . . . .
H81A H 0.540915 0.757309 0.087557 0.057 Uiso 1 1 calc R U . . .
H81B H 0.561850 0.758735 0.297098 0.057 Uiso 1 1 calc R U . . .
C82 C 0.5335(3) 0.78757(8) 0.1839(8) 0.0466(12) Uani 1 1 d . . . . .
H82A H 0.503691 0.792113 0.077077 0.056 Uiso 1 1 calc R U . . .
H82B H 0.515590 0.793715 0.287110 0.056 Uiso 1 1 calc R U . . .
C83 C 0.6046(3) 0.79610(9) 0.1756(8) 0.0519(13) Uani 1 1 d . . . . .
H83A H 0.623999 0.789555 0.076182 0.062 Uiso 1 1 calc R U . . .
H83B H 0.634136 0.792534 0.285755 0.062 Uiso 1 1 calc R U . . .
C84 C 0.6036(3) 0.81973(8) 0.1513(8) 0.0506(13) Uani 1 1 d . . . . .
H84A H 0.572896 0.823153 0.042789 0.061 Uiso 1 1 calc R U . . .
H84B H 0.584492 0.826125 0.251834 0.061 Uiso 1 1 calc R U . . .
C85 C 0.6727(3) 0.82929(9) 0.1386(8) 0.0526(13) Uani 1 1 d . . . . .
H85A H 0.703792 0.825769 0.246098 0.063 Uiso 1 1 calc R U . . .
H85B H 0.691506 0.823239 0.036338 0.063 Uiso 1 1 calc R U . . .
C86 C 0.6693(3) 0.85270(8) 0.1184(8) 0.0500(13) Uani 1 1 d . . . . .
H86A H 0.649388 0.858645 0.219460 0.060 Uiso 1 1 calc R U . . .
H86B H 0.638578 0.856131 0.009865 0.060 Uiso 1 1 calc R U . . .
C87 C 0.7378(3) 0.86282(9) 0.1086(9) 0.0558(14) Uani 1 1 d . . . . .
H87A H 0.769821 0.858372 0.211703 0.067 Uiso 1 1 calc R U . . .
H87B H 0.755845 0.857868 0.001189 0.067 Uiso 1 1 calc R U . . .
C88 C 0.7348(3) 0.88637(10) 0.1048(9) 0.0585(14) Uani 1 1 d . . . . .
H88A H 0.704894 0.890783 -0.002226 0.070 Uiso 1 1 calc R U . . .
H88B H 0.714030 0.891231 0.208339 0.070 Uiso 1 1 calc R U . . .
C89 C 0.8033(4) 0.89678(12) 0.1060(13) 0.081(2) Uani 1 1 d . . . . .
H89A H 0.823196 0.892544 -0.000628 0.098 Uiso 1 1 calc R U . . .
H89B H 0.834021 0.891945 0.210166 0.098 Uiso 1 1 calc R U . . .
C90 C 0.7988(5) 0.92039(13) 0.1109(14) 0.095(3) Uani 1 1 d . . . . .
H90A H 0.844693 0.926266 0.128190 0.143 Uiso 1 1 calc R U . . .
H90B H 0.774373 0.924637 0.208395 0.143 Uiso 1 1 calc R U . . .
H90C H 0.774617 0.925437 -0.000588 0.143 Uiso 1 1 calc R U . . .
C91 C 0.1732(4) 0.65927(13) 0.3161(10) 0.079(2) Uani 1 1 d D . . . .
H91 H 0.172824 0.672345 0.245753 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24961(15) 0.64651(6) 0.3023(5) 0.1413(12) Uani 1 1 d D U . . .
Cl2 Cl 0.10506(14) 0.64436(5) 0.2293(4) 0.1200(9) Uani 1 1 d D . . . .
Cl3 Cl 0.16776(13) 0.66591(4) 0.5343(3) 0.0912(6) Uani 1 1 d D . . . .
C92 C 0.7761(5) 0.72791(16) -0.6875(15) 0.172(6) Uani 1 1 d D U . . .
H92 H 0.752092 0.718197 -0.776468 0.207 Uiso 1 1 calc R U . . .
Cl4 Cl 0.7972(4) 0.71452(9) -0.4890(8) 0.225(3) Uani 1 1 d D . . . .
Cl5 Cl 0.8509(2) 0.73610(8) -0.7615(8) 0.192(2) Uani 1 1 d D . . . .
Cl6 Cl 0.7217(2) 0.74844(7) -0.6550(9) 0.206(2) Uani 1 1 d D . . . .
C93 C 0.9629(6) 0.5975(2) 0.183(3) 0.318(14) Uani 1 1 d D U . . .
H93 H 0.946769 0.606886 0.082273 0.382 Uiso 1 1 calc R U . . .
Cl7 Cl 1.0448(4) 0.58960(14) 0.1644(13) 0.293(4) Uani 1 1 d D U . . .
Cl8 Cl 0.9095(5) 0.57644(16) 0.1784(15) 0.337(5) Uani 1 1 d D U . . .
Cl9 Cl 0.9640(7) 0.6111(2) 0.3792(19) 0.422(7) Uani 1 1 d D U . . .
N9 N 0.9455(10) 0.6366(3) -0.071(3) 0.207(7) Uani 1 1 d . U . . .
C94 C 0.9808(12) 0.6403(3) -0.176(3) 0.182(7) Uani 1 1 d . U . . .
C95 C 1.0383(13) 0.6405(4) -0.282(3) 0.254(11) Uani 1 1 d . U . . .
H95A H 1.053301 0.654845 -0.295772 0.382 Uiso 1 1 calc R U . . .
H95B H 1.023715 0.634518 -0.398250 0.382 Uiso 1 1 calc R U . . .
H95C H 1.075978 0.632361 -0.221782 0.382 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
S1 C15 1.747(5) . ?
S1 C18 1.751(6) . ?
S2 C17 1.713(5) . ?
S2 C20 1.770(5) . ?
S3 C34 1.737(5) . ?
S3 C37 1.769(5) . ?
S4 C36 1.717(5) . ?
S4 C39 1.754(5) . ?
F1 C2 1.343(8) . ?
F2 C3 1.335(9) . ?
F3 C4 1.329(7) . ?
F4 C5 1.325(9) . ?
F5 C6 1.338(10) . ?
F6 C26 1.344(7) . ?
F7 C27 1.351(7) . ?
F8 C45 1.334(8) . ?
F9 C46 1.346(7) . ?
O1 C23 1.221(7) . ?
O2 C42 1.227(7) . ?
N1 C7 1.349(7) . ?
N1 C11 1.377(6) . ?
N1 C8 1.428(9) . ?
N2 C7 1.316(8) . ?
N2 C12 1.378(6) . ?
N3 C16 1.371(6) . ?
N3 C9 1.410(6) . ?
N3 C53 1.464(6) . ?
N4 C35 1.381(6) . ?
N4 C14 1.415(6) . ?
N4 C72 1.472(7) . ?
N5 C32 1.152(9) . ?
N6 C33 1.147(8) . ?
N7 C51 1.130(8) . ?
N8 C52 1.156(8) . ?
C1 C6 1.368(10) . ?
C1 C2 1.376(9) . ?
C1 C7 1.499(7) . ?
C2 C3 1.368(9) . ?
C3 C4 1.362(11) . ?
C4 C5 1.370(12) . ?
C5 C6 1.376(10) . ?
C9 C10 1.426(6) . ?
C9 C14 1.431(6) . ?
C10 C15 1.414(7) . ?
C10 C11 1.415(6) . ?
C11 C12 1.386(6) . ?
C12 C13 1.407(6) . ?
C13 C14 1.426(6) . ?
C13 C34 1.429(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.418(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.403(8) . ?
C19 C20 1.398(8) . ?
C19 C61 1.503(8) . ?
C20 C21 1.418(8) . ?
C21 C22 1.374(8) . ?
C22 C30 1.473(8) . ?
C22 C23 1.475(8) . ?
C23 C24 1.485(8) . ?
C24 C25 1.379(9) . ?
C24 C29 1.393(8) . ?
C25 C26 1.375(9) . ?
C26 C27 1.384(9) . ?
C27 C28 1.362(9) . ?
C28 C29 1.402(8) . ?
C29 C30 1.477(8) . ?
C30 C31 1.387(8) . ?
C31 C32 1.413(9) . ?
C31 C33 1.428(8) . ?
C34 C35 1.373(7) . ?
C35 C36 1.408(7) . ?
C36 C37 1.410(7) . ?
C37 C38 1.385(7) . ?
C38 C39 1.433(7) . ?
C38 C80 1.510(7) . ?
C39 C40 1.404(7) . ?
C40 C41 1.389(8) . ?
C41 C49 1.446(8) . ?
C41 C42 1.483(8) . ?
C42 C43 1.477(8) . ?
C43 C44 1.389(9) . ?
C43 C48 1.390(9) . ?
C44 C45 1.377(10) . ?
C45 C46 1.371(11) . ?
C46 C47 1.389(9) . ?
C47 C48 1.400(8) . ?
C48 C49 1.488(8) . ?
C49 C50 1.379(8) . ?
C50 C51 1.435(9) . ?
C50 C52 1.436(8) . ?
C53 C54 1.504(9) . ?
C54 C55 1.478(11) . ?
C54 C57 1.547(9) . ?
C55 C56 1.566(10) . ?
C57 C58 1.515(12) . ?
C58 C59 1.520(10) . ?
C59 C60 1.525(17) . ?
C61 C62 1.522(10) . ?
C62 C63 1.532(9) . ?
C63 C64 1.507(12) . ?
C64 C65 1.537(13) . ?
C65 C66 1.508(12) . ?
C66 C67 1.509(14) . ?
C67 C68 1.503(13) . ?
C68 C69 1.552(16) . ?
C69 C70 1.558(17) . ?
C70 C71 1.46(2) . ?
C72 C73 1.506(10) . ?
C73 C74 1.458(8) . ?
C73 C76 1.506(12) . ?
C74 C75 1.474(11) . ?
C76 C77 1.483(13) . ?
C77 C78 1.519(11) . ?
C78 C79 1.506(16) . ?
C80 C81 1.525(7) . ?
C81 C82 1.540(7) . ?
C82 C83 1.526(8) . ?
C83 C84 1.535(8) . ?
C84 C85 1.519(8) . ?
C85 C86 1.519(8) . ?
C86 C87 1.521(8) . ?
C87 C88 1.521(8) . ?
C88 C89 1.517(10) . ?
C89 C90 1.526(11) . ?
C91 Cl2 1.723(8) . ?
C91 Cl3 1.740(8) . ?
C91 Cl1 1.742(8) . ?
C92 Cl5 1.741(8) . ?
C92 Cl6 1.748(8) . ?
C92 Cl4 1.750(8) . ?
C93 Cl8 1.720(9) . ?
C93 Cl7 1.729(9) . ?
C93 Cl9 1.737(9) . ?
N9 C94 1.16(2) . ?
C94 C95 1.49(3) . ?

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
C15 S1 C18 89.4(2) . . ?
C17 S2 C20 90.0(3) . . ?
C34 S3 C37 89.3(2) . . ?
C36 S4 C39 90.7(2) . . ?
C7 N1 C11 104.9(4) . . ?
C7 N1 C8 125.6(6) . . ?
C11 N1 C8 129.5(6) . . ?
C7 N2 C12 105.0(5) . . ?
C16 N3 C9 107.6(4) . . ?
C16 N3 C53 117.5(4) . . ?
C9 N3 C53 134.2(4) . . ?
C35 N4 C14 106.6(4) . . ?
C35 N4 C72 116.2(4) . . ?
C14 N4 C72 131.5(4) . . ?
C6 C1 C2 116.4(6) . . ?
C6 C1 C7 121.9(6) . . ?
C2 C1 C7 121.6(6) . . ?
F1 C2 C3 118.9(6) . . ?
F1 C2 C1 118.3(6) . . ?
C3 C2 C1 122.8(6) . . ?
F2 C3 C4 120.2(6) . . ?
F2 C3 C2 120.5(7) . . ?
C4 C3 C2 119.3(7) . . ?
F3 C4 C3 119.3(7) . . ?
F3 C4 C5 121.0(7) . . ?
C3 C4 C5 119.7(6) . . ?
F4 C5 C4 118.4(7) . . ?
F4 C5 C6 121.7(8) . . ?
C4 C5 C6 119.8(7) . . ?
F5 C6 C1 119.8(7) . . ?
F5 C6 C5 118.3(7) . . ?
C1 C6 C5 121.9(8) . . ?
N2 C7 N1 114.1(5) . . ?
N2 C7 C1 125.3(5) . . ?
N1 C7 C1 120.5(5) . . ?
N3 C9 C10 107.9(4) . . ?
N3 C9 C14 132.3(4) . . ?
C10 C9 C14 119.7(4) . . ?
C15 C10 C11 133.6(4) . . ?
C15 C10 C9 106.9(4) . . ?
C11 C10 C9 119.3(4) . . ?
N1 C11 C12 107.4(4) . . ?
N1 C11 C10 131.0(4) . . ?
C12 C11 C10 121.5(5) . . ?
N2 C12 C11 108.6(4) . . ?
N2 C12 C13 131.7(4) . . ?
C11 C12 C13 119.6(4) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 C34 132.8(4) . . ?
C14 C13 C34 106.1(4) . . ?
N4 C14 C13 108.5(4) . . ?
N4 C14 C9 132.9(4) . . ?
C13 C14 C9 118.5(4) . . ?
C16 C15 C10 107.3(4) . . ?
C16 C15 S1 112.6(4) . . ?
C10 C15 S1 140.1(4) . . ?
N3 C16 C15 110.2(4) . . ?
N3 C16 C17 137.2(5) . . ?
C15 C16 C17 112.5(5) . . ?
C18 C17 C16 111.5(5) . . ?
C18 C17 S2 113.0(4) . . ?
C16 C17 S2 135.4(4) . . ?
C17 C18 C19 114.0(5) . . ?
C17 C18 S1 113.8(4) . . ?
C19 C18 S1 132.2(4) . . ?
C20 C19 C18 111.0(5) . . ?
C20 C19 C61 125.7(5) . . ?
C18 C19 C61 123.3(5) . . ?
C19 C20 C21 122.4(5) . . ?
C19 C20 S2 112.0(4) . . ?
C21 C20 S2 125.5(4) . . ?
C22 C21 C20 133.7(5) . . ?
C21 C22 C30 126.6(5) . . ?
C21 C22 C23 126.7(5) . . ?
C30 C22 C23 106.7(5) . . ?
O1 C23 C22 128.3(6) . . ?
O1 C23 C24 124.4(5) . . ?
C22 C23 C24 107.2(5) . . ?
C25 C24 C29 123.8(5) . . ?
C25 C24 C23 127.0(5) . . ?
C29 C24 C23 109.2(5) . . ?
C26 C25 C24 116.3(6) . . ?
F6 C26 C25 120.6(6) . . ?
F6 C26 C27 118.4(6) . . ?
C25 C26 C27 121.0(6) . . ?
F7 C27 C28 120.4(6) . . ?
F7 C27 C26 116.8(6) . . ?
C28 C27 C26 122.8(6) . . ?
C27 C28 C29 117.7(6) . . ?
C24 C29 C28 118.5(5) . . ?
C24 C29 C30 109.1(5) . . ?
C28 C29 C30 132.5(5) . . ?
C31 C30 C22 127.3(5) . . ?
C31 C30 C29 124.9(5) . . ?
C22 C30 C29 107.7(5) . . ?
C30 C31 C32 124.3(6) . . ?
C30 C31 C33 123.0(6) . . ?
C32 C31 C33 112.6(5) . . ?
N5 C32 C31 178.6(8) . . ?
N6 C33 C31 176.9(7) . . ?
C35 C34 C13 107.7(4) . . ?
C35 C34 S3 113.9(4) . . ?
C13 C34 S3 138.4(4) . . ?
C34 C35 N4 111.1(4) . . ?
C34 C35 C36 113.2(5) . . ?
N4 C35 C36 135.7(5) . . ?
C35 C36 C37 111.3(5) . . ?
C35 C36 S4 136.6(4) . . ?
C37 C36 S4 112.0(4) . . ?
C38 C37 C36 114.7(5) . . ?
C38 C37 S3 133.0(4) . . ?
C36 C37 S3 112.3(4) . . ?
C37 C38 C39 110.2(4) . . ?
C37 C38 C80 128.8(5) . . ?
C39 C38 C80 121.0(5) . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 S4 127.3(4) . . ?
C38 C39 S4 112.3(4) . . ?
C41 C40 C39 136.0(5) . . ?
C40 C41 C49 125.7(5) . . ?
C40 C41 C42 126.7(5) . . ?
C49 C41 C42 107.5(5) . . ?
O2 C42 C43 127.0(5) . . ?
O2 C42 C41 126.9(5) . . ?
C43 C42 C41 106.2(5) . . ?
C44 C43 C48 122.0(6) . . ?
C44 C43 C42 127.9(6) . . ?
C48 C43 C42 110.0(5) . . ?
C45 C44 C43 117.1(7) . . ?
F8 C45 C46 118.7(6) . . ?
F8 C45 C44 120.0(7) . . ?
C46 C45 C44 121.2(6) . . ?
F9 C46 C45 119.0(6) . . ?
F9 C46 C47 118.2(6) . . ?
C45 C46 C47 122.8(6) . . ?
C46 C47 C48 116.3(6) . . ?
C43 C48 C47 120.5(6) . . ?
C43 C48 C49 108.3(5) . . ?
C47 C48 C49 131.2(6) . . ?
C50 C49 C41 128.2(5) . . ?
C50 C49 C48 124.0(5) . . ?
C41 C49 C48 107.8(5) . . ?
C49 C50 C51 123.7(5) . . ?
C49 C50 C52 124.2(6) . . ?
C51 C50 C52 112.1(5) . . ?
N7 C51 C50 178.0(8) . . ?
N8 C52 C50 177.0(7) . . ?
N3 C53 C54 112.9(5) . . ?
C55 C54 C53 111.3(6) . . ?
C55 C54 C57 112.6(7) . . ?
C53 C54 C57 110.1(6) . . ?
C54 C55 C56 115.6(6) . . ?
C58 C57 C54 117.8(7) . . ?
C57 C58 C59 112.3(8) . . ?
C58 C59 C60 110.9(10) . . ?
C19 C61 C62 111.7(5) . . ?
C61 C62 C63 113.4(6) . . ?
C64 C63 C62 113.7(7) . . ?
C63 C64 C65 116.5(8) . . ?
C66 C65 C64 114.2(8) . . ?
C65 C66 C67 115.3(8) . . ?
C68 C67 C66 113.6(9) . . ?
C67 C68 C69 112.9(10) . . ?
C68 C69 C70 111.7(11) . . ?
C71 C70 C69 114.8(16) . . ?
N4 C72 C73 114.8(5) . . ?
C74 C73 C72 117.3(8) . . ?
C74 C73 C76 116.3(8) . . ?
C72 C73 C76 111.5(7) . . ?
C73 C74 C75 122.3(9) . . ?
C77 C76 C73 113.9(9) . . ?
C76 C77 C78 114.7(9) . . ?
C79 C78 C77 113.3(10) . . ?
C38 C80 C81 118.4(5) . . ?
C80 C81 C82 107.9(4) . . ?
C83 C82 C81 114.8(5) . . ?
C82 C83 C84 111.4(5) . . ?
C85 C84 C83 114.3(5) . . ?
C86 C85 C84 112.4(5) . . ?
C85 C86 C87 113.8(5) . . ?
C88 C87 C86 113.3(5) . . ?
C89 C88 C87 114.1(6) . . ?
C88 C89 C90 112.8(7) . . ?
Cl2 C91 Cl3 111.4(4) . . ?
Cl2 C91 Cl1 111.2(5) . . ?
Cl3 C91 Cl1 109.7(4) . . ?
Cl5 C92 Cl6 112.8(6) . . ?
Cl5 C92 Cl4 108.2(6) . . ?
Cl6 C92 Cl4 109.5(6) . . ?
Cl8 C93 Cl7 110.5(9) . . ?
Cl8 C93 Cl9 110.9(11) . . ?
Cl7 C93 Cl9 108.2(10) . . ?
N9 C94 C95 164(3) . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_ic22887_sq
_database_code_depnum_ccdc_archive 'CCDC 2433059'
loop_
_audit_author_name
_audit_author_address
'Su-Ying Chien'
;Instrumentation Center, National Taiwan University, Taipei, Taiwan
Taiwan
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-05-08 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            'C90 H94 F4 N8 O2 S4'
_chemical_formula_weight         1523.97

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'

_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                   59.8194(15)
_cell_length_b                   23.6173(6)
_cell_length_c                   14.1950(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.6450(10)
_cell_angle_gamma                90
_cell_volume                     19709.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    29388
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      69.63

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_F_000             6448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_T_max  0.8644
_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            59624
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.016
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18665
_reflns_number_gt                12776
_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)+(0.1880P)²+30.6457P] 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         18665
_refine_ls_number_parameters     914
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.1767
_refine_ls_wR_factor_ref         0.4921
_refine_ls_wR_factor_gt          0.4578
_refine_ls_goodness_of_fit_ref   1.604
_refine_ls_restrained_S_all      1.697
_refine_ls_shift/su_max          0.009
_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
S1 S 0.74814(3) 0.45078(6) 0.10421(10) 0.0667(4) Uani 1 1 d . . . . .
S2 S 0.72274(2) 0.28537(6) 0.10956(12) 0.0692(4) Uani 1 1 d . . . . .
S3 S 0.62503(5) 0.63872(10) 0.12587(19) 0.1130(8) Uani 1 1 d . . . . .
S4 S 0.57779(3) 0.50483(11) 0.09750(12) 0.0957(6) Uani 1 1 d . . . . .
F1 F 0.71432(11) -0.04910(19) 0.1438(5) 0.1321(19) Uani 1 1 d . . . . .
F2 F 0.75789(11) -0.07711(17) 0.1661(4) 0.1205(17) Uani 1 1 d . . . . .
F3 F 0.46762(13) 0.3259(4) 0.1425(7) 0.186(3) Uani 1 1 d . U . . .
F4 F 0.43723(10) 0.4096(5) 0.1429(6) 0.192(3) Uani 1 1 d . U . . .
O1 O 0.71898(8) 0.17399(19) 0.1169(4) 0.0871(13) Uani 1 1 d . . . . .
O2 O 0.54070(10) 0.4406(3) 0.1088(5) 0.127(2) Uani 1 1 d . . . . .
N3 N 0.68575(8) 0.4087(2) 0.0977(4) 0.0692(12) Uani 1 1 d . . . . .
N4 N 0.63760(9) 0.4810(2) 0.0885(4) 0.0727(13) Uani 1 1 d . . . . .
N5 N 0.82221(13) 0.2133(4) 0.1136(8) 0.131(3) Uani 1 1 d . . . . .
N6 N 0.82355(14) 0.0366(3) 0.1564(6) 0.114(2) Uani 1 1 d . . . . .
N7 N 0.5084(2) 0.6941(7) 0.1075(11) 0.184(5) Uani 1 1 d . U . . .
N8 N 0.44670(18) 0.6160(6) 0.1351(9) 0.174(4) Uani 1 1 d . U . . .
N1 N 0.7216(2) 0.5903(5) 0.1061(19) 0.072(3) Uani 0.5 1 d D U P A 1
N2 N 0.6910(2) 0.6419(4) 0.1236(12) 0.066(3) Uani 0.5 1 d D U P A 1
C1 C 0.7126(2) 0.6430(5) 0.1075(12) 0.079(3) Uani 0.5 1 d D U P A 1
C2 C 0.72736(18) 0.6952(4) 0.1170(12) 0.072(3) Uani 0.5 1 d D U P A 1
C3 C 0.75031(19) 0.6909(5) 0.1515(9) 0.090(3) Uani 0.5 1 d D U P A 1
H3 H 0.756775 0.655403 0.172879 0.108 Uiso 0.5 1 calc R U P A 1
C4 C 0.7640(2) 0.7382(6) 0.1551(11) 0.108(4) Uani 0.5 1 d D U P A 1
H4 H 0.779689 0.735854 0.182231 0.130 Uiso 0.5 1 calc R U P A 1
C5 C 0.7546(2) 0.7893(6) 0.1187(15) 0.112(4) Uani 0.5 1 d D U P A 1
H5 H 0.764125 0.821132 0.115038 0.135 Uiso 0.5 1 calc R U P A 1
C6 C 0.7315(3) 0.7937(5) 0.0881(17) 0.110(4) Uani 0.5 1 d D U P A 1
H6 H 0.724958 0.829735 0.071456 0.132 Uiso 0.5 1 calc R U P A 1
C7 C 0.7177(2) 0.7463(5) 0.0810(11) 0.083(3) Uani 0.5 1 d D U P A 1
H7 H 0.702053 0.748610 0.052475 0.100 Uiso 0.5 1 calc R U P A 1
C8 C 0.6754(3) 0.6874(6) 0.1370(12) 0.095(3) Uani 0.5 1 d D U P A 1
H8A H 0.660980 0.671207 0.147174 0.142 Uiso 0.5 1 calc R U P A 1
H8B H 0.682114 0.710129 0.192872 0.142 Uiso 0.5 1 calc R U P A 1
H8C H 0.672695 0.711541 0.079791 0.142 Uiso 0.5 1 calc R U P A 1
N1' N 0.6846(2) 0.6448(4) 0.1072(13) 0.072(3) Uani 0.5 1 d D . P A 2
N2' N 0.7181(2) 0.5994(4) 0.1000(18) 0.066(3) Uani 0.5 1 d D . P A 2
C1' C 0.7073(2) 0.6483(5) 0.1131(11) 0.079(3) Uani 0.5 1 d D . P A 2
C2' C 0.71734(19) 0.7055(4) 0.0995(12) 0.072(3) Uani 0.5 1 d D . P A 2
C3' C 0.7399(2) 0.7168(5) 0.1350(10) 0.090(3) Uani 0.5 1 d D . P A 2
H3' H 0.749641 0.687947 0.166136 0.108 Uiso 0.5 1 calc R U P A 2
C4' C 0.7483(2) 0.7713(6) 0.1244(14) 0.108(4) Uani 0.5 1 d D . P A 2
H4' H 0.763613 0.780457 0.151193 0.130 Uiso 0.5 1 calc R U P A 2
C5' C 0.7342(3) 0.8113(6) 0.0752(15) 0.112(4) Uani 0.5 1 d D . P A 2
H5' H 0.740380 0.847258 0.063911 0.135 Uiso 0.5 1 calc R U P A 2
C6' C 0.7114(2) 0.8012(5) 0.0413(12) 0.110(4) Uani 0.5 1 d D . P A 2
H6' H 0.701700 0.830198 0.010236 0.132 Uiso 0.5 1 calc R U P A 2
C7' C 0.7029(2) 0.7474(4) 0.0540(10) 0.083(3) Uani 0.5 1 d D . P A 2
H7' H 0.687284 0.739263 0.031597 0.100 Uiso 0.5 1 calc R U P A 2
C8' C 0.7407(2) 0.5880(7) 0.0808(11) 0.095(3) Uani 0.5 1 d D . P A 2
H8'A H 0.742775 0.547055 0.075424 0.142 Uiso 0.5 1 calc R U P A 2
H8'B H 0.742420 0.606379 0.020686 0.142 Uiso 0.5 1 calc R U P A 2
H8'C H 0.752111 0.602927 0.133426 0.142 Uiso 0.5 1 calc R U P A 2
C9 C 0.68090(10) 0.4672(3) 0.0962(4) 0.0679(14) Uani 1 1 d . . . . .
C10 C 0.70213(11) 0.4971(3) 0.0984(4) 0.0674(14) Uani 1 1 d . . . . .
C11 C 0.70219(10) 0.5564(2) 0.1030(4) 0.0718(15) Uani 1 1 d D . . . .
C12 C 0.68249(13) 0.5863(2) 0.1113(5) 0.0809(17) Uani 1 1 d D . . . .
C13 C 0.66149(12) 0.5587(3) 0.1062(5) 0.0754(16) Uani 1 1 d . . . . .
C14 C 0.66056(11) 0.4980(3) 0.0947(4) 0.0696(14) Uani 1 1 d . . . . .
C15 C 0.71898(10) 0.4555(2) 0.0998(4) 0.0643(13) Uani 1 1 d . . . . .
C16 C 0.70866(10) 0.4026(2) 0.1003(4) 0.0654(13) Uani 1 1 d . . . . .
C17 C 0.72407(10) 0.3577(2) 0.1063(4) 0.0635(13) Uani 1 1 d . . . . .
C18 C 0.74631(10) 0.3770(2) 0.1093(4) 0.0646(13) Uani 1 1 d . . . . .
C19 C 0.76252(8) 0.3341(3) 0.1142(4) 0.0647(13) Uani 1 1 d D . . . .
C20 C 0.75220(10) 0.2805(2) 0.1160(4) 0.0656(13) Uani 1 1 d . . . . .
C21 C 0.76477(10) 0.2302(3) 0.1226(4) 0.0687(14) Uani 1 1 d . . . . .
H21 H 0.780442 0.237056 0.123212 0.082 Uiso 1 1 calc R U . . .
C22 C 0.76011(11) 0.1732(3) 0.1286(4) 0.0684(14) Uani 1 1 d . . . . .
C23 C 0.73694(11) 0.1494(3) 0.1252(4) 0.0699(14) Uani 1 1 d . . . . .
C24 C 0.73998(13) 0.0871(3) 0.1360(4) 0.0745(16) Uani 1 1 d . . . . .
C25 C 0.72278(15) 0.0476(3) 0.1347(5) 0.0872(19) Uani 1 1 d . . . . .
H25 H 0.707210 0.058081 0.126604 0.105 Uiso 1 1 calc R U . . .
C26 C 0.72982(19) -0.0075(3) 0.1460(6) 0.098(2) Uani 1 1 d . . . . .
C27 C 0.75209(19) -0.0225(3) 0.1572(5) 0.093(2) Uani 1 1 d . . . . .
C28 C 0.76806(15) 0.0156(3) 0.1568(5) 0.091(2) Uani 1 1 d . . . . .
H28 H 0.783526 0.004219 0.164170 0.110 Uiso 1 1 calc R U . . .
C29 C 0.76216(13) 0.0738(3) 0.1453(4) 0.0749(16) Uani 1 1 d . . . . .
C30 C 0.77592(12) 0.1264(3) 0.1382(4) 0.0742(16) Uani 1 1 d . . . . .
C31 C 0.79888(12) 0.1271(3) 0.1391(5) 0.0827(18) Uani 1 1 d . . . . .
C32 C 0.81189(14) 0.1758(4) 0.1261(7) 0.101(2) Uani 1 1 d . . . . .
C33 C 0.81309(14) 0.0776(4) 0.1487(6) 0.095(2) Uani 1 1 d . . . . .
C34 C 0.63955(14) 0.5761(3) 0.1102(5) 0.087(2) Uani 1 1 d . . . . .
C35 C 0.62537(12) 0.5288(3) 0.0991(5) 0.0807(18) Uani 1 1 d . . . . .
C36 C 0.60251(13) 0.5419(4) 0.1020(5) 0.089(2) Uani 1 1 d . . . . .
C37 C 0.59960(16) 0.5996(4) 0.1160(6) 0.105(3) Uani 1 1 d . . . . .
C38 C 0.57784(17) 0.6157(4) 0.1252(6) 0.110(3) Uani 1 1 d D U . . .
C39 C 0.56328(15) 0.5692(4) 0.1148(6) 0.100(2) Uani 1 1 d . U . . .
C40 C 0.53984(15) 0.5699(4) 0.1197(6) 0.103(2) Uani 1 1 d . U . . .
H40 H 0.534676 0.607567 0.125803 0.124 Uiso 1 1 calc R U . . .
C41 C 0.52296(15) 0.5329(5) 0.1183(5) 0.102(2) Uani 1 1 d . U . . .
C42 C 0.52458(15) 0.4726(5) 0.1151(6) 0.107(2) Uani 1 1 d . U . . .
C43 C 0.50167(16) 0.4467(5) 0.1239(6) 0.110(3) Uani 1 1 d . U . . .
C44 C 0.49659(19) 0.3920(6) 0.1283(7) 0.127(3) Uani 1 1 d . U . . .
H44 H 0.507510 0.363097 0.126140 0.152 Uiso 1 1 calc R U . . .
C45 C 0.4734(2) 0.3795(7) 0.1365(9) 0.145(3) Uani 1 1 d . U . . .
C46 C 0.4589(2) 0.4232(6) 0.1389(8) 0.128(3) Uani 1 1 d . U . . .
C47 C 0.46369(17) 0.4731(5) 0.1354(7) 0.123(3) Uani 1 1 d . U . . .
H47 H 0.452159 0.500482 0.137362 0.147 Uiso 1 1 calc R U . . .
C48 C 0.48758(17) 0.4933(5) 0.1282(6) 0.114(3) Uani 1 1 d . U . . .
C49 C 0.49863(16) 0.5457(5) 0.1234(6) 0.109(3) Uani 1 1 d . U . . .
C50 C 0.48884(18) 0.5984(6) 0.1216(7) 0.121(3) Uani 1 1 d . U . . .
C51 C 0.4986(2) 0.6517(7) 0.1143(10) 0.139(4) Uani 1 1 d . U . . .
C52 C 0.4656(2) 0.6091(5) 0.1293(8) 0.137(4) Uani 1 1 d . U . . .
C53 C 0.67443(11) 0.3581(3) 0.1247(6) 0.104(2) Uani 1 1 d D . . . .
H53A H 0.678116 0.326215 0.084961 0.125 Uiso 1 1 calc R U . . .
H53B H 0.657798 0.364336 0.108082 0.125 Uiso 1 1 calc DR U . . .
C54 C 0.6802(3) 0.3402(5) 0.2296(7) 0.185(5) Uani 1 1 d D U . . .
H54 H 0.696614 0.328994 0.245243 0.222 Uiso 1 1 calc R U . . .
C55 C 0.6765(3) 0.3922(6) 0.2899(7) 0.201(4) Uani 1 1 d D U . . .
H55A H 0.685423 0.424374 0.271716 0.241 Uiso 1 1 calc R U . . .
H55B H 0.660205 0.403004 0.275152 0.241 Uiso 1 1 calc R U . . .
C56 C 0.6831(3) 0.3822(7) 0.3932(6) 0.201(4) Uani 1 1 d D U . . .
H56A H 0.680371 0.416476 0.428179 0.301 Uiso 1 1 calc R U . . .
H56B H 0.674042 0.350926 0.411903 0.301 Uiso 1 1 calc R U . . .
H56C H 0.699266 0.372301 0.408466 0.301 Uiso 1 1 calc R U . . .
C57 C 0.6656(4) 0.2901(6) 0.2489(11) 0.269(6) Uani 1 1 d D U . . .
H57A H 0.670568 0.277201 0.315906 0.323 Uiso 1 1 calc R U . . .
H57B H 0.649542 0.302312 0.241225 0.323 Uiso 1 1 calc R U . . .
C58 C 0.6674(4) 0.2413(7) 0.1813(15) 0.290(9) Uani 1 1 d D U . . .
H58A H 0.683498 0.235690 0.176306 0.349 Uiso 1 1 calc R U . . .
H58B H 0.658807 0.250826 0.116708 0.349 Uiso 1 1 calc R U . . .
C59 C 0.6580(4) 0.1866(6) 0.2153(19) 0.299(9) Uani 1 1 d D U . . .
H59A H 0.670357 0.166033 0.257810 0.359 Uiso 1 1 calc R U . . .
H59B H 0.652345 0.162099 0.159340 0.359 Uiso 1 1 calc R U . . .
C60 C 0.6387(4) 0.1985(9) 0.2693(18) 0.269(6) Uani 1 1 d D U . . .
H60A H 0.633011 0.162646 0.290377 0.404 Uiso 1 1 calc R U . . .
H60B H 0.644385 0.222185 0.325283 0.404 Uiso 1 1 calc R U . . .
H60C H 0.626394 0.218255 0.226925 0.404 Uiso 1 1 calc R U . . .
C61 C 0.78757(8) 0.3446(3) 0.1196(4) 0.0761(15) Uani 1 1 d D . . . .
H61A H 0.789662 0.382403 0.092453 0.091 Uiso 1 1 calc R U . . .
H61B H 0.793641 0.316088 0.079767 0.091 Uiso 1 1 calc R U . . .
C62 C 0.80112(9) 0.3418(4) 0.2209(5) 0.0915(19) Uani 1 1 d D . . . .
H62A H 0.800140 0.303155 0.246861 0.110 Uiso 1 1 calc R U . . .
H62B H 0.794584 0.368528 0.262274 0.110 Uiso 1 1 calc R U . . .
C63 C 0.82603(11) 0.3569(6) 0.2224(7) 0.138(4) Uani 1 1 d D . . . .
H63A H 0.832387 0.331048 0.179128 0.166 Uiso 1 1 calc R U . . .
H63B H 0.827034 0.396039 0.198615 0.166 Uiso 1 1 calc R U . . .
C64 C 0.83983(16) 0.3521(8) 0.3229(9) 0.201(4) Uani 1 1 d D U . . .
H64A H 0.838766 0.313025 0.346764 0.242 Uiso 1 1 calc R U . . .
H64B H 0.833530 0.378116 0.366048 0.242 Uiso 1 1 calc R U . . .
C65 C 0.86497(17) 0.3670(7) 0.3241(9) 0.201(4) Uani 1 1 d D U . . .
H65A H 0.871675 0.339892 0.284037 0.242 Uiso 1 1 calc R U . . .
H65B H 0.866172 0.405581 0.298157 0.242 Uiso 1 1 calc R U . . .
C66 C 0.8777(3) 0.3641(7) 0.4287(11) 0.300 Uiso 1 1 d D U . . .
H66A H 0.867343 0.350581 0.470736 0.360 Uiso 1 1 calc R U . . .
H66B H 0.890593 0.337175 0.433908 0.360 Uiso 1 1 calc R U . . .
C67 C 0.8866(4) 0.4233(8) 0.4602(10) 0.300 Uiso 1 1 d D U . . .
H67A H 0.876674 0.452537 0.424122 0.360 Uiso 1 1 calc R U . . .
H67B H 0.902189 0.428343 0.447065 0.360 Uiso 1 1 calc R U . . .
C68 C 0.8868(4) 0.4295(9) 0.5690(11) 0.300 Uiso 1 1 d D U . . .
H68A H 0.871036 0.430524 0.581146 0.360 Uiso 1 1 calc R U . . .
H68B H 0.894778 0.396962 0.604238 0.360 Uiso 1 1 calc R U . . .
C69 C 0.8992(5) 0.4852(7) 0.6029(11) 0.300 Uiso 1 1 d D U . . .
H69A H 0.910566 0.493978 0.562238 0.360 Uiso 1 1 calc R U . . .
H69B H 0.888167 0.516736 0.597141 0.360 Uiso 1 1 calc R U . . .
C70 C 0.9112(3) 0.4787(10) 0.7079(13) 0.300 Uiso 1 1 d D U . . .
H70A H 0.912949 0.438072 0.724742 0.360 Uiso 1 1 calc R U . . .
H70B H 0.926527 0.496001 0.717033 0.360 Uiso 1 1 calc R U . . .
C71 C 0.8969(5) 0.5081(11) 0.7724(13) 0.300 Uiso 1 1 d D U . . .
H71A H 0.904382 0.504228 0.839549 0.450 Uiso 1 1 calc R U . . .
H71B H 0.895326 0.548366 0.755619 0.450 Uiso 1 1 calc R U . . .
H71C H 0.881788 0.490608 0.763306 0.450 Uiso 1 1 calc R U . . .
C72 C 0.62448(11) 0.4337(3) 0.0391(4) 0.0893(19) Uani 1 1 d D . . . .
H72A H 0.608063 0.442384 0.032331 0.107 Uiso 1 1 calc R U . . .
H72B H 0.627609 0.399294 0.079069 0.107 Uiso 1 1 calc DR U . . .
C73 C 0.62984(13) 0.4215(3) -0.0601(5) 0.105(2) Uani 1 1 d D U . . .
H73 H 0.646198 0.410038 -0.050595 0.126 Uiso 1 1 calc R U . . .
C74 C 0.61585(17) 0.3715(4) -0.1062(6) 0.129(3) Uani 1 1 d D U . . .
H74A H 0.599643 0.378791 -0.104373 0.155 Uiso 1 1 calc R U . . .
H74B H 0.617356 0.369412 -0.174408 0.155 Uiso 1 1 calc R U . . .
C75 C 0.6222(2) 0.3158(4) -0.0611(9) 0.155(4) Uani 1 1 d D U . . .
H75A H 0.612329 0.286374 -0.095358 0.232 Uiso 0.5 1 calc R U P B 1
H75B H 0.638069 0.307384 -0.064174 0.232 Uiso 0.5 1 calc R U P B 1
H75C H 0.620315 0.316784 0.006024 0.232 Uiso 0.5 1 calc R U P B 1
H75D H 0.619547 0.316646 0.005712 0.186 Uiso 0.5 1 calc R U P C 2
H75R H 0.638625 0.309393 -0.058791 0.186 Uiso 0.5 1 calc R U P C 2
C76 C 0.62733(16) 0.4750(4) -0.1206(6) 0.125(3) Uani 1 1 d D U . . .
H76A H 0.637362 0.504450 -0.085708 0.150 Uiso 1 1 calc R U . . .
H76B H 0.632863 0.466903 -0.180794 0.150 Uiso 1 1 calc R U . . .
C77 C 0.60366(16) 0.4988(4) -0.1462(8) 0.139(3) Uani 1 1 d D U . . .
H77A H 0.597073 0.503046 -0.087475 0.166 Uiso 0.5 1 calc R U P D 1
H77B H 0.593878 0.472602 -0.190101 0.166 Uiso 0.5 1 calc R U P D 1
H77C H 0.603895 0.533052 -0.185011 0.208 Uiso 0.5 1 calc R U P E 2
H77D H 0.593571 0.470660 -0.182733 0.208 Uiso 0.5 1 calc R U P E 2
H77E H 0.598083 0.508316 -0.087373 0.208 Uiso 0.5 1 calc R U P E 2
C78 C 0.6044(3) 0.5572(6) -0.1951(14) 0.155(5) Uani 0.5 1 d D U P F 1
H78A H 0.614365 0.554655 -0.243518 0.186 Uiso 0.5 1 calc R U P F 1
H78B H 0.588955 0.567395 -0.228634 0.186 Uiso 0.5 1 calc R U P F 1
C79 C 0.6133(6) 0.6028(7) -0.123(2) 0.193(8) Uani 0.5 1 d D U P F 1
H79A H 0.613543 0.639062 -0.156812 0.289 Uiso 0.5 1 calc R U P F 1
H79B H 0.603324 0.605876 -0.076054 0.289 Uiso 0.5 1 calc R U P F 1
H79C H 0.628718 0.593143 -0.090929 0.289 Uiso 0.5 1 calc R U P F 1
C78' C 0.6089(4) 0.2663(5) -0.1136(15) 0.155(5) Uani 0.5 1 d D . P G 2
H78C H 0.592396 0.273148 -0.118903 0.186 Uiso 0.5 1 calc R U P G 2
H78D H 0.612227 0.263548 -0.179266 0.186 Uiso 0.5 1 calc R U P G 2
C79' C 0.6153(5) 0.2109(5) -0.060(2) 0.193(8) Uani 0.5 1 d D . P G 2
H79D H 0.606672 0.179687 -0.095038 0.289 Uiso 0.5 1 calc R U P G 2
H79E H 0.631656 0.203852 -0.055907 0.289 Uiso 0.5 1 calc R U P G 2
H79F H 0.611853 0.213438 0.004370 0.289 Uiso 0.5 1 calc R U P G 2
C80 C 0.5722(2) 0.6762(4) 0.1487(8) 0.147(4) Uani 1 1 d D . . . .
H80A H 0.557988 0.676365 0.175371 0.177 Uiso 1 1 calc R U . . .
H80B H 0.584531 0.691446 0.198284 0.177 Uiso 1 1 calc R U . . .
C81 C 0.5691(3) 0.7143(4) 0.0611(9) 0.183(5) Uani 1 1 d D U . . .
H81A H 0.556948 0.698895 0.010599 0.220 Uiso 1 1 calc R U . . .
H81B H 0.583383 0.715498 0.035373 0.220 Uiso 1 1 calc R U . . .
C82 C 0.5627(3) 0.7742(5) 0.0884(10) 0.206(6) Uani 1 1 d D U . . .
H82A H 0.575197 0.790490 0.136305 0.247 Uiso 1 1 calc R U . . .
H82B H 0.548830 0.772879 0.117002 0.247 Uiso 1 1 calc R U . . .
C83 C 0.5585(4) 0.8114(7) -0.0025(13) 0.275(9) Uani 1 1 d D U . . .
H83A H 0.572868 0.829240 -0.012005 0.330 Uiso 1 1 calc R U . . .
H83B H 0.552557 0.787946 -0.059462 0.330 Uiso 1 1 calc R U . . .
C84 C 0.5411(4) 0.8571(8) 0.0101(14) 0.300 Uiso 1 1 d D U . . .
H84A H 0.528152 0.839611 0.033807 0.360 Uiso 1 1 calc R U . . .
H84B H 0.548260 0.885164 0.058196 0.360 Uiso 1 1 calc R U . . .
C85 C 0.5325(3) 0.8868(6) -0.0849(14) 0.300 Uiso 1 1 d D U . . .
H85A H 0.515961 0.893957 -0.092236 0.360 Uiso 1 1 calc R U . . .
H85B H 0.535074 0.862383 -0.138619 0.360 Uiso 1 1 calc R U . . .
C86 C 0.5453(4) 0.9431(7) -0.0871(18) 0.300 Uiso 1 1 d D U . . .
H86A H 0.560097 0.941105 -0.042776 0.360 Uiso 1 1 calc R U . . .
H86B H 0.548149 0.950076 -0.152534 0.360 Uiso 1 1 calc R U . . .
C87 C 0.5312(4) 0.9914(6) -0.0574(18) 0.300 Uiso 1 1 d D U . . .
H87A H 0.533080 0.992707 0.013393 0.360 Uiso 1 1 calc R U . . .
H87B H 0.514853 0.985050 -0.083905 0.360 Uiso 1 1 calc R U . . .
C88 C 0.5389(4) 1.0479(6) -0.095(2) 0.300 Uiso 1 1 d D U . . .
H88A H 0.553347 1.060153 -0.054232 0.360 Uiso 1 1 calc R U . . .
H88B H 0.541501 1.043014 -0.161202 0.360 Uiso 1 1 calc R U . . .
C89 C 0.5206(3) 1.0926(8) -0.093(2) 0.300 Uiso 1 1 d D U . . .
H89A H 0.509758 1.079242 -0.052589 0.360 Uiso 1 1 calc R U . . .
H89B H 0.512018 1.099161 -0.158458 0.360 Uiso 1 1 calc R U . . .
C90 C 0.5318(4) 1.1482(8) -0.052(2) 0.300 Uiso 1 1 d D U . . .
H90A H 0.519977 1.176923 -0.050237 0.450 Uiso 1 1 calc R U . . .
H90B H 0.540079 1.141677 0.013779 0.450 Uiso 1 1 calc R U . . .
H90C H 0.542334 1.161548 -0.091843 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
S1 C15 1.737(6) . ?
S1 C18 1.749(6) . ?
S2 C17 1.712(6) . ?
S2 C20 1.752(6) . ?
S3 C34 1.750(7) . ?
S3 C37 1.763(11) . ?
S4 C36 1.710(9) . ?
S4 C39 1.789(8) . ?
F1 C26 1.347(10) . ?
F2 C27 1.336(8) . ?
F3 C45 1.321(16) . ?
F4 C46 1.348(13) . ?
O1 C23 1.207(8) . ?
O2 C42 1.241(11) . ?
N3 C16 1.372(8) . ?
N3 C9 1.411(8) . ?
N3 C53 1.459(8) . ?
N4 C35 1.368(9) . ?
N4 C14 1.418(8) . ?
N4 C72 1.467(9) . ?
N5 C32 1.113(11) . ?
N6 C33 1.146(10) . ?
N7 C51 1.171(18) . ?
N8 C52 1.159(13) . ?
N1 C1 1.357(9) . ?
N1 C11 1.407(9) . ?
N2 C1 1.353(9) . ?
N2 C12 1.408(9) . ?
N2 C8 1.458(9) . ?
C1 C2 1.509(9) . ?
C2 C3 1.373(9) . ?
C2 C7 1.394(9) . ?
C3 C4 1.379(9) . ?
C4 C5 1.390(9) . ?
C5 C6 1.371(9) . ?
C6 C7 1.383(9) . ?
N1' C1' 1.346(9) . ?
N1' C12 1.388(9) . ?
N2' C1' 1.354(9) . ?
N2' C11 1.397(9) . ?
N2' C8' 1.453(9) . ?
C1' C2' 1.506(9) . ?
C2' C3' 1.377(9) . ?
C2' C7' 1.390(9) . ?
C3' C4' 1.401(9) . ?
C4' C5' 1.367(9) . ?
C5' C6' 1.385(9) . ?
C6' C7' 1.392(9) . ?
C9 C14 1.414(8) . ?
C9 C10 1.449(9) . ?
C10 C11 1.401(8) . ?
C10 C15 1.406(9) . ?
C11 C12 1.398(9) . ?
C12 C13 1.406(10) . ?
C13 C34 1.386(10) . ?
C13 C14 1.443(9) . ?
C15 C16 1.394(8) . ?
C16 C17 1.396(8) . ?
C17 C18 1.399(8) . ?
C18 C19 1.396(8) . ?
C19 C20 1.410(8) . ?
C19 C61 1.507(6) . ?
C20 C21 1.398(8) . ?
C21 C22 1.381(9) . ?
C22 C30 1.446(9) . ?
C22 C23 1.489(9) . ?
C23 C24 1.488(9) . ?
C24 C29 1.346(10) . ?
C24 C25 1.386(10) . ?
C25 C26 1.368(11) . ?
C26 C27 1.359(13) . ?
C27 C28 1.312(12) . ?
C28 C29 1.422(9) . ?
C29 C30 1.503(10) . ?
C30 C31 1.372(10) . ?
C31 C32 1.419(13) . ?
C31 C33 1.437(10) . ?
C34 C35 1.394(11) . ?
C35 C36 1.410(10) . ?
C36 C37 1.393(12) . ?
C37 C38 1.385(12) . ?
C38 C39 1.393(13) . ?
C38 C80 1.520(8) . ?
C39 C40 1.417(12) . ?
C40 C41 1.333(13) . ?
C41 C42 1.430(14) . ?
C41 C49 1.502(12) . ?
C42 C43 1.527(14) . ?
C43 C44 1.329(15) . ?
C43 C48 1.395(14) . ?
C44 C45 1.444(17) . ?
C45 C46 1.350(18) . ?
C46 C47 1.215(15) . ?
C47 C48 1.528(15) . ?
C48 C49 1.412(15) . ?
C49 C50 1.373(15) . ?
C50 C51 1.399(19) . ?
C50 C52 1.438(14) . ?
C53 C54 1.526(8) . ?
C54 C57 1.526(9) . ?
C54 C55 1.538(9) . ?
C55 C56 1.466(9) . ?
C57 C58 1.516(9) . ?
C58 C59 1.522(9) . ?
C59 C60 1.524(10) . ?
C61 C62 1.516(7) . ?
C62 C63 1.528(7) . ?
C63 C64 1.514(9) . ?
C64 C65 1.541(9) . ?
C65 C66 1.540(9) . ?
C66 C67 1.534(9) . ?
C67 C68 1.550(10) . ?
C68 C69 1.543(10) . ?
C69 C70 1.537(10) . ?
C70 C71 1.531(10) . ?
C72 C73 1.528(7) . ?
C73 C76 1.519(8) . ?
C73 C74 1.524(7) . ?
C74 C75 1.481(8) . ?
C75 C78' 1.527(9) . ?
C76 C77 1.505(8) . ?
C77 C78 1.547(9) . ?
C78 C79 1.509(10) . ?
C78' C79' 1.527(10) . ?
C80 C81 1.518(8) . ?
C81 C82 1.535(9) . ?
C82 C83 1.543(9) . ?
C83 C84 1.531(10) . ?
C84 C85 1.522(10) . ?
C85 C86 1.537(10) . ?
C86 C87 1.524(10) . ?
C87 C88 1.538(10) . ?
C88 C89 1.526(10) . ?
C89 C90 1.540(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
C15 S1 C18 89.7(3) . . ?
C17 S2 C20 90.9(3) . . ?
C34 S3 C37 89.4(4) . . ?
C36 S4 C39 89.9(4) . . ?
C16 N3 C9 107.8(5) . . ?
C16 N3 C53 114.6(5) . . ?
C9 N3 C53 134.6(5) . . ?
C35 N4 C14 107.0(6) . . ?
C35 N4 C72 115.5(5) . . ?
C14 N4 C72 132.2(5) . . ?
C1 N1 C11 101.2(9) . . ?
C1 N2 C12 109.3(8) . . ?
C1 N2 C8 131.5(10) . . ?
C12 N2 C8 118.6(10) . . ?
N2 C1 N1 112.4(10) . . ?
N2 C1 C2 124.1(11) . . ?
N1 C1 C2 121.5(11) . . ?
C3 C2 C7 120.9(8) . . ?
C3 C2 C1 120.1(10) . . ?
C7 C2 C1 118.6(10) . . ?
C2 C3 C4 120.0(8) . . ?
C3 C4 C5 119.6(8) . . ?
C6 C5 C4 119.7(8) . . ?
C5 C6 C7 121.1(9) . . ?
C6 C7 C2 118.1(8) . . ?
C1' N1' C12 99.1(9) . . ?
C1' N2' C11 105.8(8) . . ?
C1' N2' C8' 131.9(10) . . ?
C11 N2' C8' 122.3(11) . . ?
N1' C1' N2' 116.1(10) . . ?
N1' C1' C2' 118.1(11) . . ?
N2' C1' C2' 122.4(11) . . ?
C3' C2' C7' 121.0(8) . . ?
C3' C2' C1' 120.9(10) . . ?
C7' C2' C1' 118.0(10) . . ?
C2' C3' C4' 119.0(8) . . ?
C5' C4' C3' 119.5(9) . . ?
C4' C5' C6' 122.2(9) . . ?
C5' C6' C7' 118.1(8) . . ?
C2' C7' C6' 120.1(8) . . ?
N3 C9 C14 132.7(6) . . ?
N3 C9 C10 107.5(5) . . ?
C14 C9 C10 119.9(6) . . ?
C11 C10 C15 134.6(6) . . ?
C11 C10 C9 118.9(6) . . ?
C15 C10 C9 106.4(5) . . ?
N2' C11 C12 102.9(7) . . ?
N2' C11 C10 136.1(7) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 N1 114.4(7) . . ?
C10 C11 N1 124.5(7) . . ?
N1' C12 C11 114.5(8) . . ?
N1' C12 C13 123.2(8) . . ?
C11 C12 C13 121.3(5) . . ?
C11 C12 N2 101.0(7) . . ?
C13 C12 N2 137.7(8) . . ?
C34 C13 C12 134.7(7) . . ?
C34 C13 C14 106.4(6) . . ?
C12 C13 C14 118.9(6) . . ?
C9 C14 N4 132.6(6) . . ?
C9 C14 C13 119.6(6) . . ?
N4 C14 C13 107.7(5) . . ?
C16 C15 C10 108.1(5) . . ?
C16 C15 S1 112.7(4) . . ?
C10 C15 S1 139.2(5) . . ?
N3 C16 C15 110.3(5) . . ?
N3 C16 C17 136.6(5) . . ?
C15 C16 C17 113.1(5) . . ?
C16 C17 C18 111.6(5) . . ?
C16 C17 S2 136.5(5) . . ?
C18 C17 S2 111.9(4) . . ?
C19 C18 C17 114.4(5) . . ?
C19 C18 S1 132.7(4) . . ?
C17 C18 S1 112.9(4) . . ?
C18 C19 C20 110.5(5) . . ?
C18 C19 C61 123.9(5) . . ?
C20 C19 C61 125.6(5) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 S2 125.6(5) . . ?
C19 C20 S2 112.3(4) . . ?
C22 C21 C20 136.0(6) . . ?
C21 C22 C30 128.1(6) . . ?
C21 C22 C23 124.3(6) . . ?
C30 C22 C23 107.6(5) . . ?
O1 C23 C24 125.1(6) . . ?
O1 C23 C22 128.9(6) . . ?
C24 C23 C22 106.0(6) . . ?
C29 C24 C25 124.1(6) . . ?
C29 C24 C23 109.9(6) . . ?
C25 C24 C23 126.0(7) . . ?
C26 C25 C24 115.3(8) . . ?
F1 C26 C27 117.9(7) . . ?
F1 C26 C25 119.7(9) . . ?
C27 C26 C25 122.4(8) . . ?
C28 C27 F2 119.0(9) . . ?
C28 C27 C26 121.3(7) . . ?
F2 C27 C26 119.6(8) . . ?
C27 C28 C29 119.8(8) . . ?
C24 C29 C28 117.2(7) . . ?
C24 C29 C30 110.1(6) . . ?
C28 C29 C30 132.8(7) . . ?
C31 C30 C22 128.9(6) . . ?
C31 C30 C29 124.7(6) . . ?
C22 C30 C29 106.4(6) . . ?
C30 C31 C32 125.5(6) . . ?
C30 C31 C33 124.4(7) . . ?
C32 C31 C33 110.0(7) . . ?
N5 C32 C31 178.0(11) . . ?
N6 C33 C31 176.8(10) . . ?
C13 C34 C35 108.6(7) . . ?
C13 C34 S3 138.8(7) . . ?
C35 C34 S3 112.7(6) . . ?
N4 C35 C34 110.3(6) . . ?
N4 C35 C36 136.5(8) . . ?
C34 C35 C36 113.2(7) . . ?
C37 C36 C35 111.5(8) . . ?
C37 C36 S4 112.2(6) . . ?
C35 C36 S4 136.3(7) . . ?
C38 C37 C36 115.2(9) . . ?
C38 C37 S3 131.4(8) . . ?
C36 C37 S3 113.3(6) . . ?
C37 C38 C39 110.7(7) . . ?
C37 C38 C80 122.0(10) . . ?
C39 C38 C80 127.2(9) . . ?
C38 C39 C40 126.1(8) . . ?
C38 C39 S4 112.0(6) . . ?
C40 C39 S4 121.8(8) . . ?
C41 C40 C39 138.1(9) . . ?
C40 C41 C42 126.8(8) . . ?
C40 C41 C49 127.2(10) . . ?
C42 C41 C49 105.9(9) . . ?
O2 C42 C41 131.8(9) . . ?
O2 C42 C43 118.9(10) . . ?
C41 C42 C43 109.3(9) . . ?
C44 C43 C48 128.2(11) . . ?
C44 C43 C42 127.5(10) . . ?
C48 C43 C42 104.3(10) . . ?
C43 C44 C45 115.7(12) . . ?
F3 C45 C46 123.7(13) . . ?
F3 C45 C44 117.9(13) . . ?
C46 C45 C44 118.4(15) . . ?
C47 C46 F4 117.9(13) . . ?
C47 C46 C45 125.6(13) . . ?
F4 C46 C45 116.4(14) . . ?
C46 C47 C48 122.3(11) . . ?
C43 C48 C49 113.5(10) . . ?
C43 C48 C47 109.7(11) . . ?
C49 C48 C47 136.8(10) . . ?
C50 C49 C48 126.4(10) . . ?
C50 C49 C41 126.6(11) . . ?
C48 C49 C41 107.0(9) . . ?
C49 C50 C51 129.3(10) . . ?
C49 C50 C52 125.0(12) . . ?
C51 C50 C52 105.7(10) . . ?
N7 C51 C50 174.6(12) . . ?
N8 C52 C50 177.9(15) . . ?
N3 C53 C54 116.8(6) . . ?
C57 C54 C53 110.9(8) . . ?
C57 C54 C55 111.9(12) . . ?
C53 C54 C55 106.9(7) . . ?
C56 C55 C54 112.7(9) . . ?
C58 C57 C54 111.5(8) . . ?
C57 C58 C59 111.9(8) . . ?
C58 C59 C60 111.0(9) . . ?
C19 C61 C62 113.2(5) . . ?
C61 C62 C63 110.6(5) . . ?
C64 C63 C62 110.8(7) . . ?
C63 C64 C65 110.8(8) . . ?
C66 C65 C64 108.0(9) . . ?
C67 C66 C65 108.8(9) . . ?
C66 C67 C68 108.3(8) . . ?
C69 C68 C67 107.8(9) . . ?
C70 C69 C68 109.2(9) . . ?
C71 C70 C69 108.8(9) . . ?
N4 C72 C73 113.6(6) . . ?
C76 C73 C74 114.4(7) . . ?
C76 C73 C72 110.4(6) . . ?
C74 C73 C72 110.5(6) . . ?
C75 C74 C73 115.3(7) . . ?
C74 C75 C78' 113.6(8) . . ?
C77 C76 C73 116.0(7) . . ?
C76 C77 C78 109.7(8) . . ?
C79 C78 C77 111.7(9) . . ?
C79' C78' C75 110.7(9) . . ?
C81 C80 C38 112.0(7) . . ?
C80 C81 C82 109.7(8) . . ?
C81 C82 C83 108.9(8) . . ?
C84 C83 C82 108.3(9) . . ?
C85 C84 C83 110.2(9) . . ?
C84 C85 C86 109.2(9) . . ?
C87 C86 C85 109.9(9) . . ?
C86 C87 C88 109.7(9) . . ?
C89 C88 C87 109.3(9) . . ?
C88 C89 C90 109.6(10) . . ?

_refine_diff_density_max         1.368
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.155




