# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1975854'
loop_
_audit_author_name
_audit_author_address
'Xiao Chengyi'
;Beijing Unoversity of Chemical Technology
China
;
_audit_update_record             
;
2020-01-07 deposited with the CCDC.	2020-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H18 F4 N8 O2 S5'
_chemical_formula_weight         975.00

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      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                   14.4691(4)
_cell_length_b                   21.1859(7)
_cell_length_c                   30.8424(10)
_cell_angle_alpha                109.352(3)
_cell_angle_beta                 96.264(2)
_cell_angle_gamma                98.409(2)
_cell_volume                     8697.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15615
_cell_measurement_theta_min      3.0840
_cell_measurement_theta_max      75.1830

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.745
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.525
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70956
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             29432
_reflns_number_gt                13237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1520P)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         29432
_refine_ls_number_parameters     1215
_refine_ls_number_restraints     4708
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.1117
_refine_ls_wR_factor_ref         0.3136
_refine_ls_wR_factor_gt          0.2909
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.0315(5) 0.2800(5) 0.4015(3) 0.286(3) Uani 1 1 d D U . . .
F2 F -0.0062(5) 0.3689(4) 0.3471(2) 0.271(3) Uani 1 1 d . U . . .
F3 F -0.2840(3) 0.1004(2) 0.9021(2) 0.1871(18) Uani 1 1 d . U . . .
F4 F -0.2885(2) 0.10761(18) 0.98775(18) 0.1708(14) Uani 1 1 d . U . . .
F5 F 1.2069(2) 1.29632(17) 0.90122(13) 0.1405(10) Uani 1 1 d . U . . .
F6 F 1.27544(18) 1.37759(17) 0.98943(14) 0.1412(10) Uani 1 1 d . U . . .
F7 F 0.4338(5) 0.6596(4) 0.41873(17) 0.238(2) Uani 1 1 d . U . . .
F8 F 0.3444(5) 0.5296(4) 0.36113(17) 0.246(3) Uani 1 1 d . U . . .
N1 N 0.4018(3) 0.7770(2) 0.88120(14) 0.1100(10) Uani 1 1 d . U . . .
N2 N 0.3780(2) 0.7493(2) 0.95365(14) 0.1005(9) Uani 1 1 d . U . . .
N3 N 0.2226(4) 0.5659(3) 0.77267(16) 0.1316(13) Uani 1 1 d . U . . .
N4 N 0.2007(3) 0.5245(2) 0.86685(15) 0.1128(10) Uani 1 1 d . U . . .
N5 N 0.2681(9) 0.7251(6) 0.5243(3) 0.246(4) Uani 1 1 d D U . . .
N6 N 0.1450(8) 0.5834(7) 0.3862(3) 0.269(4) Uani 1 1 d D U . . .
N7 N 0.0360(5) 0.4721(5) 1.1360(3) 0.165(2) Uani 1 1 d . U . . .
N8 N -0.1091(4) 0.2806(4) 1.1328(3) 0.176(2) Uani 1 1 d . U . . .
N9 N 0.5900(2) 0.70300(18) 0.96172(13) 0.0969(9) Uani 1 1 d . U . . .
N10 N 0.5115(3) 0.6022(2) 0.89152(14) 0.1085(10) Uani 1 1 d . U . . .
N11 N 0.7010(3) 0.8366(2) 0.87468(14) 0.1046(10) Uani 1 1 d . U . . .
N12 N 0.5945(3) 0.7016(2) 0.78057(14) 0.1144(11) Uani 1 1 d . U . . .
N13 N 1.0652(4) 1.1676(3) 1.14150(19) 0.1343(14) Uani 1 1 d . U . . .
N14 N 1.2085(4) 1.3530(3) 1.1332(2) 0.1455(16) Uani 1 1 d . U . . .
N15 N 0.2947(9) 0.3132(6) 0.5304(4) 0.260(5) Uani 1 1 d . U . . .
N16 N 0.2310(6) 0.3244(5) 0.3964(3) 0.240(4) Uani 1 1 d . U . . .
O1 O 0.1364(5) 0.4630(5) 0.5671(2) 0.243(3) Uani 1 1 d . U . . .
O2 O -0.0455(3) 0.32378(19) 0.92138(19) 0.1444(13) Uani 1 1 d . U . . .
O3 O 0.9804(3) 1.09449(19) 0.92712(14) 0.1202(9) Uani 1 1 d . U . . .
O4 O 0.4815(4) 0.6206(3) 0.57893(18) 0.1737(17) Uani 1 1 d . U . . .
S1 S 0.42459(8) 0.81077(7) 0.93821(5) 0.1128(4) Uani 1 1 d . U . . .
S2 S 0.35226(12) 0.72797(9) 0.75657(6) 0.1385(5) Uani 1 1 d . U . . .
S3 S 0.19315(15) 0.55166(13) 0.64952(6) 0.1692(7) Uani 1 1 d . U . . .
S4 S 0.27329(7) 0.62330(6) 0.99883(4) 0.1002(3) Uani 1 1 d . U . . .
S5 S 0.08823(8) 0.43455(7) 0.93590(5) 0.1094(4) Uani 1 1 d . U . . .
S6 S 0.52746(8) 0.62560(7) 0.94771(4) 0.1068(3) Uani 1 1 d . U . . .
S7 S 0.72727(7) 0.87440(6) 1.00609(4) 0.0951(3) Uani 1 1 d . U . . .
S8 S 0.86327(7) 0.99842(6) 0.94108(4) 0.0967(3) Uani 1 1 d . U . . .
S9 S 0.45014(11) 0.52523(7) 0.76660(5) 0.1246(4) Uani 1 1 d . U . . .
S10 S 0.50029(11) 0.59994(9) 0.65901(5) 0.1326(5) Uani 1 1 d . U . . .
C1 C 0.3528(3) 0.7153(3) 0.87180(18) 0.1064(12) Uani 1 1 d . U . . .
C2 C 0.3383(3) 0.6961(2) 0.91110(17) 0.0982(11) Uani 1 1 d . U . . .
C3 C 0.2876(3) 0.6316(3) 0.90477(16) 0.0968(11) Uani 1 1 d . U . . .
C4 C 0.2512(3) 0.5848(3) 0.86172(18) 0.1080(12) Uani 1 1 d . U . . .
C5 C 0.2581(4) 0.6009(3) 0.82069(17) 0.1139(13) Uani 1 1 d . U . . .
C6 C 0.3121(3) 0.6676(3) 0.82696(19) 0.1124(13) Uani 1 1 d . U . . .
C7 C 0.3120(4) 0.6719(3) 0.78361(18) 0.1133(13) Uani 1 1 d . U . . .
C8 C 0.2552(4) 0.6122(4) 0.7506(2) 0.1310(15) Uani 1 1 d . U . . .
C9 C 0.2480(5) 0.6089(4) 0.7039(2) 0.1407(17) Uani 1 1 d . U . . .
C10 C 0.2953(5) 0.6684(4) 0.70151(19) 0.1459(18) Uani 1 1 d D U . . .
C11 C 0.2896(5) 0.6717(4) 0.65731(19) 0.151(2) Uani 1 1 d D U . . .
C12 C 0.2387(5) 0.6057(4) 0.6222(2) 0.162(2) Uani 1 1 d D U . . .
C13 C 0.2139(6) 0.5954(5) 0.5755(3) 0.181(2) Uani 1 1 d . U . . .
H13 H 0.238935 0.634379 0.569868 0.217 Uiso 1 1 calc R U . . .
C14 C 0.1290(6) 0.4818(6) 0.5338(3) 0.201(3) Uani 1 1 d D U . . .
C15 C 0.1656(6) 0.5480(6) 0.5355(3) 0.198(3) Uani 1 1 d D U . . .
C16 C 0.1512(6) 0.5489(5) 0.4894(3) 0.210(3) Uani 1 1 d D U . . .
C17 C 0.1013(7) 0.4838(5) 0.4596(3) 0.222(3) Uani 1 1 d D U . . .
C18 C 0.0871(6) 0.4427(5) 0.4866(3) 0.217(3) Uani 1 1 d D U . . .
C19 C 0.0403(7) 0.3767(5) 0.4650(3) 0.233(4) Uani 1 1 d D U . . .
H19 H 0.028535 0.350080 0.483125 0.280 Uiso 1 1 calc R U . . .
C20 C 0.0090(9) 0.3470(5) 0.4163(4) 0.243(5) Uani 1 1 d D U . . .
C21 C 0.0208(9) 0.3912(7) 0.3931(4) 0.256(5) Uani 1 1 d D U . . .
C22 C 0.0703(8) 0.4575(6) 0.4113(3) 0.241(4) Uani 1 1 d D U . . .
H22 H 0.082550 0.483289 0.392603 0.289 Uiso 1 1 calc R U . . .
C23 C 0.1693(7) 0.6008(5) 0.4761(3) 0.212(3) Uani 1 1 d D U . . .
C24 C 0.2204(7) 0.6713(6) 0.5049(4) 0.197(3) Uani 1 1 d D U . . .
C25 C 0.1614(8) 0.6002(7) 0.4273(3) 0.230(3) Uani 1 1 d D U . . .
C26 C 0.2606(3) 0.6024(2) 0.93935(16) 0.0974(11) Uani 1 1 d . U . . .
C27 C 0.2096(3) 0.5388(2) 0.91379(17) 0.0976(11) Uani 1 1 d . U . . .
C28 C 0.1667(3) 0.5034(3) 0.94282(19) 0.1065(12) Uani 1 1 d . U . . .
C29 C 0.1987(3) 0.5473(2) 0.99082(17) 0.0994(11) Uani 1 1 d . U . . .
C30 C 0.1597(3) 0.5192(3) 1.02087(18) 0.1089(13) Uani 1 1 d . U . . .
C31 C 0.0947(3) 0.4576(3) 0.99698(19) 0.1076(13) Uani 1 1 d . U . . .
C32 C 0.0442(3) 0.4211(3) 1.0199(2) 0.1223(15) Uani 1 1 d . U . . .
H32 H 0.058506 0.442165 1.052157 0.147 Uiso 1 1 calc R U . . .
C33 C -0.0586(4) 0.3160(3) 0.9597(3) 0.1355(17) Uani 1 1 d D U . . .
C34 C -0.0225(3) 0.3609(3) 1.0062(2) 0.1299(16) Uani 1 1 d D U . . .
C35 C -0.0599(3) 0.3268(3) 1.0354(2) 0.1325(16) Uani 1 1 d D U . . .
C36 C -0.1210(3) 0.2636(3) 1.0065(2) 0.1321(16) Uani 1 1 d D U . . .
C37 C -0.1196(4) 0.2572(3) 0.9601(2) 0.1426(18) Uani 1 1 d D U . . .
C38 C -0.1748(4) 0.2039(3) 0.9236(3) 0.1442(19) Uani 1 1 d D U . . .
H38 H -0.174305 0.202213 0.893070 0.173 Uiso 1 1 calc R U . . .
C39 C -0.2320(4) 0.1520(4) 0.9327(3) 0.159(2) Uani 1 1 d D U . . .
C40 C -0.2303(4) 0.1578(3) 0.9789(3) 0.1435(18) Uani 1 1 d D U . . .
C41 C -0.1806(4) 0.2130(3) 1.0165(3) 0.1435(18) Uani 1 1 d D U . . .
H41 H -0.186138 0.216761 1.046987 0.172 Uiso 1 1 calc R U . . .
C42 C -0.0484(4) 0.3515(4) 1.0817(3) 0.1326(16) Uani 1 1 d . U . . .
C43 C 0.0015(5) 0.4167(6) 1.1118(3) 0.144(2) Uani 1 1 d . U . . .
C44 C -0.0825(4) 0.3142(4) 1.1124(3) 0.155(2) Uani 1 1 d . U . . .
C45 C 0.5963(3) 0.7116(2) 0.92002(16) 0.0920(10) Uani 1 1 d . U . . .
C46 C 0.5510(3) 0.6554(3) 0.88096(17) 0.1029(11) Uani 1 1 d . U . . .
C47 C 0.5567(3) 0.6567(3) 0.83504(17) 0.1043(12) Uani 1 1 d . U . . .
C48 C 0.6054(3) 0.7130(3) 0.82855(16) 0.1043(12) Uani 1 1 d . U . . .
C49 C 0.6488(3) 0.7737(2) 0.86957(16) 0.0992(11) Uani 1 1 d . U . . .
C50 C 0.6444(3) 0.7710(3) 0.91392(17) 0.1011(11) Uani 1 1 d . U . . .
C51 C 0.6940(3) 0.8317(3) 0.94566(17) 0.1011(12) Uani 1 1 d . U . . .
C52 C 0.7316(3) 0.8740(2) 0.92086(16) 0.0951(11) Uani 1 1 d . U . . .
C53 C 0.7911(3) 0.9344(2) 0.94969(16) 0.0899(10) Uani 1 1 d . U . . .
C54 C 0.7934(3) 0.9422(2) 0.99563(14) 0.0878(10) Uani 1 1 d . U . . .
C55 C 0.8557(3) 1.0018(2) 1.02614(15) 0.0952(11) Uani 1 1 d . U . . .
C56 C 0.9008(3) 1.0395(2) 1.00226(16) 0.0973(11) Uani 1 1 d . U . . .
C57 C 0.9672(3) 1.1002(2) 1.02534(19) 0.1044(12) Uani 1 1 d . U . . .
H57 H 0.975594 1.112455 1.057591 0.125 Uiso 1 1 calc R U . . .
C58 C 1.0250(3) 1.1407(3) 0.9620(2) 0.1014(12) Uani 1 1 d . U . . .
C59 C 1.0227(3) 1.1458(2) 1.01150(18) 0.1028(12) Uani 1 1 d . U . . .
C60 C 1.0842(3) 1.2107(3) 1.0406(2) 0.1084(13) Uani 1 1 d . U . . .
C61 C 1.1224(3) 1.2450(2) 1.0101(2) 0.1077(13) Uani 1 1 d . U . . .
C62 C 1.0876(3) 1.2016(3) 0.9638(2) 0.1135(14) Uani 1 1 d . U . . .
C63 C 1.1119(3) 1.2164(3) 0.9246(2) 0.1158(14) Uani 1 1 d . U . . .
H63 H 1.085813 1.188683 0.894046 0.139 Uiso 1 1 calc R U . . .
C64 C 1.1789(4) 1.2768(3) 0.9360(3) 0.1221(15) Uani 1 1 d . U . . .
C65 C 1.2117(3) 1.3183(3) 0.9802(3) 0.1265(17) Uani 1 1 d . U . . .
C66 C 1.1879(3) 1.3033(3) 1.0198(2) 0.1152(14) Uani 1 1 d . U . . .
H66 H 1.215015 1.331316 1.050084 0.138 Uiso 1 1 calc R U . . .
C67 C 1.1062(3) 1.2333(3) 1.0875(2) 0.1092(13) Uani 1 1 d . U . . .
C68 C 1.0788(4) 1.1949(3) 1.1164(2) 0.1247(16) Uani 1 1 d . U . . .
C69 C 1.1633(4) 1.3000(3) 1.1139(2) 0.1245(16) Uani 1 1 d . U . . .
C70 C 0.5182(4) 0.6081(3) 0.79197(18) 0.1134(13) Uani 1 1 d . U . . .
C71 C 0.5451(4) 0.6343(3) 0.75825(18) 0.1131(13) Uani 1 1 d . U . . .
C72 C 0.5029(4) 0.5931(3) 0.71340(19) 0.1188(14) Uani 1 1 d . U . . .
C73 C 0.4552(4) 0.5318(3) 0.7120(2) 0.1347(17) Uani 1 1 d . U . . .
C74 C 0.4104(4) 0.4891(4) 0.6672(2) 0.1425(19) Uani 1 1 d . U . . .
C75 C 0.4259(4) 0.5166(4) 0.6323(2) 0.1353(15) Uani 1 1 d . U . . .
C76 C 0.3932(5) 0.4840(4) 0.5855(2) 0.153(2) Uani 1 1 d . U . . .
H76 H 0.361604 0.439423 0.578526 0.183 Uiso 1 1 calc R U . . .
C77 C 0.4367(6) 0.5677(6) 0.5470(3) 0.165(2) Uani 1 1 d . U . . .
C78 C 0.3958(5) 0.5013(5) 0.5458(3) 0.165(2) Uani 1 1 d . U . . .
C79 C 0.3498(6) 0.4594(7) 0.5000(3) 0.185(3) Uani 1 1 d . U . . .
C80 C 0.3652(5) 0.5037(5) 0.4698(2) 0.179(2) Uani 1 1 d D U . . .
C81 C 0.4119(5) 0.5679(4) 0.5006(2) 0.173(2) Uani 1 1 d D U . . .
C82 C 0.4358(6) 0.6184(5) 0.4820(2) 0.189(3) Uani 1 1 d D U . . .
H82 H 0.469590 0.661082 0.501598 0.226 Uiso 1 1 calc R U . . .
C83 C 0.4107(7) 0.6066(5) 0.4357(3) 0.198(3) Uani 1 1 d D U . . .
C84 C 0.3662(6) 0.5424(5) 0.4054(3) 0.194(3) Uani 1 1 d D U . . .
C85 C 0.3437(6) 0.4898(5) 0.4220(2) 0.195(3) Uani 1 1 d D U . . .
H85 H 0.314856 0.446198 0.401752 0.233 Uiso 1 1 calc R U . . .
C86 C 0.3113(8) 0.3927(8) 0.4822(3) 0.205(3) Uani 1 1 d . U . . .
C87 C 0.2999(8) 0.3521(8) 0.5081(4) 0.206(4) Uani 1 1 d . U . . .
C88 C 0.2629(7) 0.3551(6) 0.4347(3) 0.210(3) Uani 1 1 d . U . . .
C1R1 C 0.1743(8) 0.5004(5) 0.7507(3) 0.204(3) Uani 1 1 d . U . . .
H1R1 H 0.206524 0.470238 0.761219 0.306 Uiso 1 1 calc DR U . . .
H1R2 H 0.171217 0.488238 0.717665 0.306 Uiso 1 1 calc R U . . .
H1R3 H 0.111307 0.496752 0.757920 0.306 Uiso 1 1 calc R U . . .
C2R1 C 0.1848(6) 0.4551(3) 0.8366(3) 0.161(2) Uani 1 1 d . U . . .
H2R1 H 0.240441 0.446244 0.823105 0.242 Uiso 1 1 calc DR U . . .
H2R2 H 0.132051 0.446337 0.812332 0.242 Uiso 1 1 calc DR U . . .
H2R3 H 0.171377 0.425827 0.854126 0.242 Uiso 1 1 calc R U . . .
C3R1 C 0.6927(4) 0.8769(3) 0.8442(2) 0.1413(19) Uani 1 1 d . U . . .
H3R1 H 0.627934 0.881450 0.838193 0.212 Uiso 1 1 calc R U . . .
H3R2 H 0.712566 0.854224 0.815263 0.212 Uiso 1 1 calc R U . . .
H3R3 H 0.732138 0.921290 0.859195 0.212 Uiso 1 1 calc R U . . .
C4R1 C 0.6367(6) 0.7366(4) 0.7532(2) 0.173(3) Uani 1 1 d . U . . .
H4R1 H 0.702907 0.734905 0.755469 0.259 Uiso 1 1 calc R U . . .
H4R2 H 0.629271 0.783269 0.764507 0.259 Uiso 1 1 calc R U . . .
H4R3 H 0.606278 0.715195 0.721262 0.259 Uiso 1 1 calc R U . . .
C1R2 C 0.3305(6) 0.7234(5) 0.6433(3) 0.194(3) Uani 1 1 d . U . . .
H1R4 H 0.294821 0.759285 0.650267 0.290 Uiso 1 1 calc R U . . .
H1R5 H 0.330663 0.705722 0.610356 0.290 Uiso 1 1 calc R U . . .
H1R6 H 0.394497 0.741064 0.659588 0.290 Uiso 1 1 calc R U . . .
C2R2 C 0.1853(4) 0.5503(3) 1.0713(2) 0.1327(18) Uani 1 1 d . U . . .
H2R4 H 0.229685 0.527255 1.082381 0.199 Uiso 1 1 calc R U . . .
H2R5 H 0.129447 0.546618 1.085251 0.199 Uiso 1 1 calc R U . . .
H2R6 H 0.213551 0.597546 1.079714 0.199 Uiso 1 1 calc R U . . .
C3R2 C 0.8672(4) 1.0226(3) 1.07665(17) 0.1148(14) Uani 1 1 d . U . . .
H3R4 H 0.932500 1.042324 1.089932 0.172 Uiso 1 1 calc R U . . .
H3R5 H 0.848171 0.983488 1.085119 0.172 Uiso 1 1 calc R U . . .
H3R6 H 0.828604 1.055585 1.088233 0.172 Uiso 1 1 calc R U . . .
C4R2 C 0.3470(6) 0.4144(4) 0.6577(3) 0.175(3) Uani 1 1 d . U . . .
H4R4 H 0.386076 0.380615 0.650116 0.262 Uiso 1 1 calc R U . . .
H4R5 H 0.296061 0.403883 0.632152 0.262 Uiso 1 1 calc R U . . .
H4R6 H 0.321465 0.414458 0.685133 0.262 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C20 1.355(8) . ?
F2 C21 1.329(11) . ?
F3 C39 1.254(8) . ?
F4 C40 1.377(7) . ?
F5 C64 1.350(7) . ?
F6 C65 1.369(6) . ?
F7 C83 1.402(10) . ?
F8 C84 1.292(8) . ?
N1 C1 1.314(7) . ?
N1 S1 1.638(4) . ?
N2 C2 1.410(6) . ?
N2 S1 1.613(4) . ?
N3 C1R1 1.364(10) . ?
N3 C5 1.415(7) . ?
N3 C8 1.425(7) . ?
N4 C27 1.364(6) . ?
N4 C2R1 1.426(8) . ?
N4 C4 1.441(6) . ?
N5 C24 1.167(8) . ?
N6 C25 1.182(7) . ?
N7 C43 1.164(10) . ?
N8 C44 1.149(8) . ?
N9 C45 1.368(5) . ?
N9 S6 1.645(4) . ?
N10 C46 1.342(6) . ?
N10 S6 1.616(4) . ?
N11 C52 1.365(6) . ?
N11 C49 1.383(6) . ?
N11 C3R1 1.471(7) . ?
N12 C48 1.405(6) . ?
N12 C71 1.400(7) . ?
N12 C4R1 1.424(8) . ?
N13 C68 1.125(7) . ?
N14 C69 1.140(7) . ?
N15 C87 1.237(17) . ?
N16 C88 1.146(10) . ?
O1 C14 1.219(11) . ?
O2 C33 1.275(7) . ?
O3 C58 1.224(6) . ?
O4 C77 1.250(10) . ?
S2 C7 1.734(5) . ?
S2 C10 1.768(7) . ?
S3 C9 1.729(7) . ?
S3 C12 1.731(8) . ?
S4 C26 1.720(5) . ?
S4 C29 1.728(5) . ?
S5 C28 1.649(5) . ?
S5 C31 1.770(5) . ?
S7 C54 1.748(4) . ?
S7 C51 1.756(5) . ?
S8 C53 1.700(4) . ?
S8 C56 1.778(5) . ?
S9 C73 1.744(7) . ?
S9 C70 1.756(6) . ?
S10 C72 1.728(5) . ?
S10 C75 1.801(7) . ?
C1 C6 1.415(7) . ?
C1 C2 1.427(7) . ?
C2 C3 1.393(7) . ?
C3 C4 1.358(7) . ?
C3 C26 1.460(6) . ?
C4 C5 1.425(7) . ?
C5 C6 1.452(8) . ?
C6 C7 1.370(7) . ?
C7 C8 1.404(8) . ?
C8 C9 1.410(8) . ?
C9 C10 1.373(10) . ?
C10 C11 1.382(6) . ?
C11 C1R2 1.384(10) . ?
C11 C12 1.481(8) . ?
C12 C13 1.380(10) . ?
C13 C15 1.343(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(8) . ?
C14 C18 1.426(8) . ?
C15 C16 1.422(8) . ?
C16 C23 1.299(8) . ?
C16 C17 1.412(8) . ?
C17 C18 1.401(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.365(8) . ?
C19 C20 1.412(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.359(8) . ?
C21 C22 1.377(8) . ?
C22 H22 0.9300 . ?
C23 C25 1.494(8) . ?
C23 C24 1.490(8) . ?
C26 C27 1.363(7) . ?
C27 C28 1.477(6) . ?
C28 C29 1.443(7) . ?
C29 C30 1.383(6) . ?
C30 C31 1.408(8) . ?
C30 C2R2 1.455(8) . ?
C31 C32 1.394(7) . ?
C32 C34 1.390(8) . ?
C32 H32 0.9300 . ?
C33 C37 1.423(6) . ?
C33 C34 1.421(7) . ?
C34 C35 1.432(6) . ?
C35 C42 1.330(9) . ?
C35 C36 1.435(7) . ?
C36 C37 1.396(6) . ?
C36 C41 1.412(6) . ?
C37 C38 1.370(7) . ?
C38 C39 1.401(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(7) . ?
C40 C41 1.380(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.414(12) . ?
C42 C44 1.501(9) . ?
C45 C46 1.395(7) . ?
C45 C50 1.426(6) . ?
C46 C47 1.436(7) . ?
C47 C48 1.379(7) . ?
C47 C70 1.378(7) . ?
C48 C49 1.470(7) . ?
C49 C50 1.396(7) . ?
C50 C51 1.367(7) . ?
C51 C52 1.445(6) . ?
C52 C53 1.387(6) . ?
C53 C54 1.367(6) . ?
C54 C55 1.409(6) . ?
C55 C56 1.397(6) . ?
C55 C3R2 1.454(7) . ?
C56 C57 1.402(6) . ?
C57 C59 1.371(6) . ?
C57 H57 0.9300 . ?
C58 C62 1.446(7) . ?
C58 C59 1.499(7) . ?
C59 C60 1.462(7) . ?
C60 C67 1.347(7) . ?
C60 C61 1.473(7) . ?
C61 C66 1.366(7) . ?
C61 C62 1.407(7) . ?
C62 C63 1.412(8) . ?
C63 C64 1.402(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.342(9) . ?
C65 C66 1.424(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.442(9) . ?
C67 C69 1.447(8) . ?
C70 C71 1.396(7) . ?
C71 C72 1.381(8) . ?
C72 C73 1.363(8) . ?
C73 C74 1.398(8) . ?
C74 C75 1.404(10) . ?
C74 C4R2 1.627(11) . ?
C75 C76 1.371(8) . ?
C76 C78 1.392(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.431(12) . ?
C77 C81 1.439(10) . ?
C78 C79 1.419(11) . ?
C79 C86 1.340(16) . ?
C79 C80 1.539(13) . ?
C80 C85 1.393(7) . ?
C80 C81 1.394(7) . ?
C81 C82 1.391(8) . ?
C82 C83 1.364(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.382(8) . ?
C84 C85 1.386(8) . ?
C85 H85 0.9300 . ?
C86 C87 1.361(17) . ?
C86 C88 1.452(14) . ?
C1R1 H1R1 0.9600 . ?
C1R1 H1R2 0.9600 . ?
C1R1 H1R3 0.9600 . ?
C2R1 H2R1 0.9600 . ?
C2R1 H2R2 0.9600 . ?
C2R1 H2R3 0.9600 . ?
C3R1 H3R1 0.9600 . ?
C3R1 H3R2 0.9600 . ?
C3R1 H3R3 0.9600 . ?
C4R1 H4R1 0.9600 . ?
C4R1 H4R2 0.9600 . ?
C4R1 H4R3 0.9600 . ?
C1R2 H1R4 0.9600 . ?
C1R2 H1R5 0.9600 . ?
C1R2 H1R6 0.9600 . ?
C2R2 H2R4 0.9600 . ?
C2R2 H2R5 0.9600 . ?
C2R2 H2R6 0.9600 . ?
C3R2 H3R4 0.9600 . ?
C3R2 H3R5 0.9600 . ?
C3R2 H3R6 0.9600 . ?
C4R2 H4R4 0.9600 . ?
C4R2 H4R5 0.9600 . ?
C4R2 H4R6 0.9600 . ?

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
C1 N1 S1 105.3(3) . . ?
C2 N2 S1 104.1(3) . . ?
C1R1 N3 C5 128.9(6) . . ?
C1R1 N3 C8 126.1(6) . . ?
C5 N3 C8 104.9(5) . . ?
C27 N4 C2R1 118.8(5) . . ?
C27 N4 C4 105.2(4) . . ?
C2R1 N4 C4 129.7(4) . . ?
C45 N9 S6 104.8(3) . . ?
C46 N10 S6 107.4(3) . . ?
C52 N11 C49 110.0(4) . . ?
C52 N11 C3R1 115.1(4) . . ?
C49 N11 C3R1 128.9(4) . . ?
C48 N12 C71 105.9(4) . . ?
C48 N12 C4R1 134.0(5) . . ?
C71 N12 C4R1 118.7(5) . . ?
N2 S1 N1 102.5(2) . . ?
C7 S2 C10 90.8(3) . . ?
C9 S3 C12 91.9(4) . . ?
C26 S4 C29 89.7(2) . . ?
C28 S5 C31 91.2(3) . . ?
N10 S6 N9 99.8(2) . . ?
C54 S7 C51 89.3(2) . . ?
C53 S8 C56 90.7(2) . . ?
C73 S9 C70 88.5(3) . . ?
C72 S10 C75 90.7(3) . . ?
N1 C1 C6 126.3(5) . . ?
N1 C1 C2 115.9(5) . . ?
C6 C1 C2 117.8(5) . . ?
C3 C2 N2 127.6(4) . . ?
C3 C2 C1 120.3(5) . . ?
N2 C2 C1 112.1(4) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 C26 108.1(4) . . ?
C2 C3 C26 129.7(5) . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 N4 108.8(4) . . ?
C5 C4 N4 129.6(5) . . ?
C4 C5 N3 134.3(5) . . ?
C4 C5 C6 116.8(5) . . ?
N3 C5 C6 108.9(4) . . ?
C7 C6 C1 131.1(5) . . ?
C7 C6 C5 107.3(5) . . ?
C1 C6 C5 121.6(4) . . ?
C6 C7 C8 108.5(5) . . ?
C6 C7 S2 141.2(5) . . ?
C8 C7 S2 110.1(4) . . ?
C7 C8 C9 115.4(6) . . ?
C7 C8 N3 110.2(5) . . ?
C9 C8 N3 134.3(7) . . ?
C10 C9 C8 110.5(6) . . ?
C10 C9 S3 112.1(5) . . ?
C8 C9 S3 137.4(6) . . ?
C9 C10 C11 115.3(7) . . ?
C9 C10 S2 113.1(4) . . ?
C11 C10 S2 131.6(6) . . ?
C10 C11 C1R2 129.3(8) . . ?
C10 C11 C12 110.2(6) . . ?
C1R2 C11 C12 120.2(6) . . ?
C13 C12 C11 123.5(8) . . ?
C13 C12 S3 124.8(7) . . ?
C11 C12 S3 110.2(4) . . ?
C15 C13 C12 141.2(11) . . ?
C15 C13 H13 109.4 . . ?
C12 C13 H13 109.4 . . ?
O1 C14 C15 124.4(9) . . ?
O1 C14 C18 128.3(10) . . ?
C15 C14 C18 107.3(7) . . ?
C13 C15 C14 120.5(8) . . ?
C13 C15 C16 130.9(9) . . ?
C14 C15 C16 108.1(7) . . ?
C23 C16 C17 123.8(8) . . ?
C23 C16 C15 127.9(8) . . ?
C17 C16 C15 107.9(7) . . ?
C18 C17 C22 120.9(8) . . ?
C18 C17 C16 107.9(6) . . ?
C22 C17 C16 131.1(9) . . ?
C19 C18 C17 118.4(7) . . ?
C19 C18 C14 132.9(9) . . ?
C17 C18 C14 108.6(7) . . ?
C18 C19 C20 123.3(9) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
F1 C20 C21 131.4(10) . . ?
F1 C20 C19 114.1(10) . . ?
C21 C20 C19 114.4(9) . . ?
F2 C21 C20 119.8(11) . . ?
F2 C21 C22 113.4(10) . . ?
C20 C21 C22 126.2(9) . . ?
C21 C22 C17 116.1(9) . . ?
C21 C22 H22 121.9 . . ?
C17 C22 H22 121.9 . . ?
C16 C23 C25 127.4(10) . . ?
C16 C23 C24 127.7(7) . . ?
C25 C23 C24 103.9(9) . . ?
N5 C24 C23 172.3(14) . . ?
N6 C25 C23 163.6(15) . . ?
C27 C26 C3 104.7(4) . . ?
C27 C26 S4 115.2(3) . . ?
C3 C26 S4 140.2(4) . . ?
N4 C27 C26 113.3(4) . . ?
N4 C27 C28 133.5(5) . . ?
C26 C27 C28 112.8(4) . . ?
C29 C28 C27 107.0(4) . . ?
C29 C28 S5 114.1(4) . . ?
C27 C28 S5 138.6(4) . . ?
C30 C29 C28 111.3(5) . . ?
C30 C29 S4 133.7(4) . . ?
C28 C29 S4 115.0(3) . . ?
C29 C30 C31 112.3(5) . . ?
C29 C30 C2R2 122.9(5) . . ?
C31 C30 C2R2 124.8(5) . . ?
C32 C31 C30 122.7(5) . . ?
C32 C31 S5 126.3(5) . . ?
C30 C31 S5 111.0(3) . . ?
C31 C32 C34 135.3(6) . . ?
C31 C32 H32 112.3 . . ?
C34 C32 H32 112.3 . . ?
O2 C33 C37 121.0(6) . . ?
O2 C33 C34 129.2(5) . . ?
C37 C33 C34 109.8(6) . . ?
C32 C34 C33 126.6(5) . . ?
C32 C34 C35 127.4(6) . . ?
C33 C34 C35 105.6(5) . . ?
C42 C35 C34 126.4(6) . . ?
C42 C35 C36 124.4(6) . . ?
C34 C35 C36 108.9(5) . . ?
C37 C36 C41 119.1(6) . . ?
C37 C36 C35 107.8(5) . . ?
C41 C36 C35 133.0(6) . . ?
C38 C37 C36 122.5(5) . . ?
C38 C37 C33 129.5(6) . . ?
C36 C37 C33 107.9(5) . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
F3 C39 C40 117.7(6) . . ?
F3 C39 C38 124.8(7) . . ?
C40 C39 C38 117.6(7) . . ?
F4 C40 C41 117.9(6) . . ?
F4 C40 C39 117.3(6) . . ?
C41 C40 C39 124.5(6) . . ?
C40 C41 C36 116.8(6) . . ?
C40 C41 H41 121.6 . . ?
C36 C41 H41 121.6 . . ?
C35 C42 C43 127.2(6) . . ?
C35 C42 C44 126.4(7) . . ?
C43 C42 C44 106.4(7) . . ?
N7 C43 C42 174.6(8) . . ?
N8 C44 C42 174.2(9) . . ?
N9 C45 C46 114.6(4) . . ?
N9 C45 C50 126.0(4) . . ?
C46 C45 C50 119.4(4) . . ?
N10 C46 C45 113.3(4) . . ?
N10 C46 C47 126.5(5) . . ?
C45 C46 C47 119.9(4) . . ?
C48 C47 C70 108.5(4) . . ?
C48 C47 C46 121.3(5) . . ?
C70 C47 C46 130.2(5) . . ?
C47 C48 N12 108.9(4) . . ?
C47 C48 C49 119.0(4) . . ?
N12 C48 C49 131.8(4) . . ?
N11 C49 C50 108.2(4) . . ?
N11 C49 C48 132.8(4) . . ?
C50 C49 C48 118.9(4) . . ?
C51 C50 C49 107.5(4) . . ?
C51 C50 C45 131.1(4) . . ?
C49 C50 C45 121.3(4) . . ?
C50 C51 C52 108.8(4) . . ?
C50 C51 S7 140.9(4) . . ?
C52 C51 S7 110.3(4) . . ?
N11 C52 C53 140.6(4) . . ?
N11 C52 C51 105.6(4) . . ?
C53 C52 C51 113.5(4) . . ?
C54 C53 C52 111.3(4) . . ?
C54 C53 S8 113.6(3) . . ?
C52 C53 S8 135.0(4) . . ?
C53 C54 C55 113.2(4) . . ?
C53 C54 S7 115.3(3) . . ?
C55 C54 S7 131.3(3) . . ?
C56 C55 C54 112.2(4) . . ?
C56 C55 C3R2 124.5(4) . . ?
C54 C55 C3R2 123.3(4) . . ?
C55 C56 C57 122.4(4) . . ?
C55 C56 S8 110.3(3) . . ?
C57 C56 S8 127.3(4) . . ?
C59 C57 C56 135.0(5) . . ?
C59 C57 H57 112.5 . . ?
C56 C57 H57 112.5 . . ?
O3 C58 C62 127.1(5) . . ?
O3 C58 C59 126.2(4) . . ?
C62 C58 C59 106.6(5) . . ?
C57 C59 C60 128.2(5) . . ?
C57 C59 C58 125.4(5) . . ?
C60 C59 C58 106.2(4) . . ?
C67 C60 C59 125.4(5) . . ?
C67 C60 C61 125.8(5) . . ?
C59 C60 C61 108.7(5) . . ?
C66 C61 C62 120.6(5) . . ?
C66 C61 C60 131.6(6) . . ?
C62 C61 C60 107.4(4) . . ?
C63 C62 C61 123.7(5) . . ?
C63 C62 C58 125.2(6) . . ?
C61 C62 C58 111.1(5) . . ?
C64 C63 C62 113.7(6) . . ?
C64 C63 H63 123.1 . . ?
C62 C63 H63 123.1 . . ?
F5 C64 C65 118.5(6) . . ?
F5 C64 C63 118.9(6) . . ?
C65 C64 C63 122.4(6) . . ?
C64 C65 F6 120.2(6) . . ?
C64 C65 C66 123.8(5) . . ?
F6 C65 C66 115.9(6) . . ?
C61 C66 C65 115.4(6) . . ?
C61 C66 H66 122.3 . . ?
C65 C66 H66 122.3 . . ?
C60 C67 C68 125.2(5) . . ?
C60 C67 C69 121.9(5) . . ?
C68 C67 C69 112.9(5) . . ?
N13 C68 C67 173.7(6) . . ?
N14 C69 C67 177.5(7) . . ?
C47 C70 C71 107.6(5) . . ?
C47 C70 S9 140.8(4) . . ?
C71 C70 S9 111.6(4) . . ?
C72 C71 C70 113.2(5) . . ?
C72 C71 N12 136.8(5) . . ?
C70 C71 N12 108.8(5) . . ?
C73 C72 C71 111.7(5) . . ?
C73 C72 S10 113.2(5) . . ?
C71 C72 S10 135.0(5) . . ?
C72 C73 C74 113.3(6) . . ?
C72 C73 S9 114.3(4) . . ?
C74 C73 S9 132.0(6) . . ?
C73 C74 C75 114.1(7) . . ?
C73 C74 C4R2 121.5(7) . . ?
C75 C74 C4R2 124.4(6) . . ?
C76 C75 C74 125.6(7) . . ?
C76 C75 S10 125.7(6) . . ?
C74 C75 S10 108.6(5) . . ?
C75 C76 C78 135.6(9) . . ?
C75 C76 H76 112.2 . . ?
C78 C76 H76 112.2 . . ?
O4 C77 C78 133.3(7) . . ?
O4 C77 C81 120.4(10) . . ?
C78 C77 C81 106.1(8) . . ?
C76 C78 C79 125.4(10) . . ?
C76 C78 C77 123.4(7) . . ?
C79 C78 C77 110.8(9) . . ?
C86 C79 C78 130.9(11) . . ?
C86 C79 C80 123.0(9) . . ?
C78 C79 C80 105.5(10) . . ?
C85 C80 C81 121.8(7) . . ?
C85 C80 C79 132.7(9) . . ?
C81 C80 C79 105.5(7) . . ?
C80 C81 C82 117.7(6) . . ?
C80 C81 C77 111.7(8) . . ?
C82 C81 C77 130.3(8) . . ?
C83 C82 C81 121.2(8) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 120.5(8) . . ?
C82 C83 F7 119.3(9) . . ?
C84 C83 F7 120.1(7) . . ?
F8 C84 C83 121.5(9) . . ?
F8 C84 C85 118.3(8) . . ?
C83 C84 C85 120.2(7) . . ?
C84 C85 C80 118.5(7) . . ?
C84 C85 H85 120.8 . . ?
C80 C85 H85 120.8 . . ?
C79 C86 C87 123.9(10) . . ?
C79 C86 C88 126.3(14) . . ?
C87 C86 C88 109.2(13) . . ?
N15 C87 C86 175.6(15) . . ?
N16 C88 C86 175.0(10) . . ?
N3 C1R1 H1R1 109.5 . . ?
N3 C1R1 H1R2 109.5 . . ?
H1R1 C1R1 H1R2 109.5 . . ?
N3 C1R1 H1R3 109.5 . . ?
H1R1 C1R1 H1R3 109.5 . . ?
H1R2 C1R1 H1R3 109.5 . . ?
N4 C2R1 H2R1 109.5 . . ?
N4 C2R1 H2R2 109.5 . . ?
H2R1 C2R1 H2R2 109.5 . . ?
N4 C2R1 H2R3 109.5 . . ?
H2R1 C2R1 H2R3 109.5 . . ?
H2R2 C2R1 H2R3 109.5 . . ?
N11 C3R1 H3R1 109.5 . . ?
N11 C3R1 H3R2 109.5 . . ?
H3R1 C3R1 H3R2 109.5 . . ?
N11 C3R1 H3R3 109.5 . . ?
H3R1 C3R1 H3R3 109.5 . . ?
H3R2 C3R1 H3R3 109.5 . . ?
N12 C4R1 H4R1 109.5 . . ?
N12 C4R1 H4R2 109.5 . . ?
H4R1 C4R1 H4R2 109.5 . . ?
N12 C4R1 H4R3 109.5 . . ?
H4R1 C4R1 H4R3 109.5 . . ?
H4R2 C4R1 H4R3 109.5 . . ?
C11 C1R2 H1R4 109.5 . . ?
C11 C1R2 H1R5 109.5 . . ?
H1R4 C1R2 H1R5 109.5 . . ?
C11 C1R2 H1R6 109.5 . . ?
H1R4 C1R2 H1R6 109.5 . . ?
H1R5 C1R2 H1R6 109.5 . . ?
C30 C2R2 H2R4 109.5 . . ?
C30 C2R2 H2R5 109.5 . . ?
H2R4 C2R2 H2R5 109.5 . . ?
C30 C2R2 H2R6 109.5 . . ?
H2R4 C2R2 H2R6 109.5 . . ?
H2R5 C2R2 H2R6 109.5 . . ?
C55 C3R2 H3R4 109.5 . . ?
C55 C3R2 H3R5 109.5 . . ?
H3R4 C3R2 H3R5 109.5 . . ?
C55 C3R2 H3R6 109.5 . . ?
H3R4 C3R2 H3R6 109.5 . . ?
H3R5 C3R2 H3R6 109.5 . . ?
C74 C4R2 H4R4 109.5 . . ?
C74 C4R2 H4R5 109.5 . . ?
H4R4 C4R2 H4R5 109.5 . . ?
C74 C4R2 H4R6 109.5 . . ?
H4R4 C4R2 H4R6 109.5 . . ?
H4R5 C4R2 H4R6 109.5 . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.061




