# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_230929lu_lgpz261156_0m
_database_code_depnum_ccdc_archive 'CCDC 2300122'
loop_
_audit_author_name
_audit_author_address
'Tainan Duan'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H122 F4 N12 O2 S6'
_chemical_formula_sum            'C106 H122 F4 N12 O2 S6'
_chemical_formula_weight         1864.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   25.733(2)
_cell_length_b                   25.060(2)
_cell_length_c                   20.5893(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.794(3)
_cell_angle_gamma                90
_cell_volume                     12642.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.50
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1502 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.5191.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.221
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4985
_reflns_number_total             11642
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11642
_refine_ls_number_restraints     470
_refine_ls_R_factor_all          0.2404
_refine_ls_R_factor_gt           0.1854
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4187
_refine_ls_wR_factor_ref         0.4500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26 = C25-C26 = C25-C24 = C24-C17 = C18-C17 = C19-C18 = C20-C19 = C20-C21
 = C22-C21 = C22-C23
 1.5 with sigma of 0.01
 C45-C44
 1.5 with sigma of 0.01
 C50-C51 = C51-C52 = C53-C52
 1.5 with sigma of 0.01
 C26-C53_$1
 -3 with sigma of 0.02
 C39-C40 = C41-C40 = C42-C41 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 C39-C46
 1.5 with sigma of 0.01
 C46-C47 = C48-C47
 1.5 with sigma of 0.01
 C49-C48 = C49-C50
 1.5 with sigma of 0.01
 C39-C38
 1.5 with sigma of 0.01
 N4-C38
 1.5 with sigma of 0.01
 C45-C43
 2.5 with sigma of 0.01
 C51-C53
 2.5 with sigma of 0.01
 C21-C23
 2.5 with sigma of 0.01
 C20-C22
 2.5 with sigma of 0.01
 C18-C20
 2.5 with sigma of 0.01
 C25-C27
 2.5 with sigma of 0.01
 C17-C19
 2.5 with sigma of 0.01
 C26-C24
 2.5 with sigma of 0.01
 C19-C21
 2.5 with sigma of 0.01
 C25-C17
 2.5 with sigma of 0.01
 C24-C18
 2.5 with sigma of 0.01
 C39-C47
 2.5 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.01
 C48-C50
 2.5 with sigma of 0.01
 C46-C48
 2.5 with sigma of 0.01
 C50-C52
 2.5 with sigma of 0.01
 C49-C51
 2.5 with sigma of 0.01
 C44-C42
 2.5 with sigma of 0.01
 C43-C41
 2.5 with sigma of 0.01
 C41-C39
 2.5 with sigma of 0.01
 C42-C40
 2.5 with sigma of 0.01
 C46-C40
 2.5 with sigma of 0.01
 C39-N4
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C24 \\sim C25: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4.a Riding coordinates:
 C38(H38A,H38B), C26(H26A,H26B), C22(H22A,H22B), C23(H23A,H23B,H23C), C46(H46A,
 H46B), C47(H47A,H47B), C50(H50A,H50B), C45(H45A,H45B,H45C), C52(H52A,H52B),
 C53(H53A,H53B,H53C), C51(H51A,H51B)
4.b Ternary CH refined with riding coordinates:
 C17(H17), C39(H39)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C24(H24A,H24B), C19(H19A,H19B), C40(H40A,
 H40B), C21(H21A,H21B), C20(H20A,H20B), C25(H25A,H25B), C43(H43A,H43B),
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C48(H48A,H48B), C49(H49A,H49B)
4.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C2(H2)
4.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S2 S 0.83037(9) 0.13091(13) 0.64290(11) 0.1457(10) Uani 1 1 d . U . . .
S3 S 0.79575(8) 0.29493(13) 0.61524(11) 0.1471(10) Uani 1 1 d . U . . .
S1 S 0.88336(17) -0.10384(18) 0.65776(17) 0.1978(15) Uani 1 1 d . U . . .
F2 F 0.6428(3) 0.5702(4) 0.5122(3) 0.199(3) Uani 1 1 d . U . . .
N3 N 0.9451(3) 0.0587(4) 0.7092(4) 0.143(2) Uani 1 1 d . U . . .
O1 O 0.7474(2) 0.3876(3) 0.5725(3) 0.172(3) Uani 1 1 d . U . . .
C8 C 0.6660(4) 0.3317(6) 0.5261(4) 0.146(3) Uani 1 1 d . U . . .
N4 N 0.9324(3) 0.2450(4) 0.7086(4) 0.152(2) Uani 1 1 d D U . . .
F1 F 0.5413(3) 0.5386(3) 0.4534(3) 0.205(3) Uani 1 1 d . U . . .
C11 C 0.5661(5) 0.2622(8) 0.4546(6) 0.165(4) Uani 1 1 d . U . . .
C13 C 0.6836(3) 0.2850(5) 0.5401(4) 0.146(3) Uani 1 1 d . U . . .
H13 H 0.655653 0.259236 0.522997 0.175 Uiso 1 1 calc R U . . .
C31 C 0.8905(3) 0.1660(5) 0.6806(4) 0.138(2) Uani 1 1 d . U . . .
C9 C 0.6100(3) 0.3512(6) 0.4890(4) 0.149(3) Uani 1 1 d . U . . .
C29 C 0.8290(3) 0.2370(5) 0.6410(4) 0.143(2) Uani 1 1 d . U . . .
C34 C 0.9722(4) 0.0170(5) 0.7296(5) 0.145(3) Uani 1 1 d . U . . .
C1 C 0.6091(4) 0.4083(6) 0.4901(4) 0.154(3) Uani 1 1 d . U . . .
C10 C 0.5663(4) 0.3199(6) 0.4577(5) 0.161(3) Uani 1 1 d . U . . .
C28 C 0.7968(3) 0.1926(5) 0.6211(4) 0.141(2) Uani 1 1 d . U . . .
N2 N 0.9425(5) -0.1281(5) 0.7040(5) 0.185(3) Uani 1 1 d . U . . .
C14 C 0.7347(3) 0.2604(5) 0.5750(4) 0.144(2) Uani 1 1 d . U . . .
C6 C 0.6622(4) 0.4309(6) 0.5222(5) 0.155(3) Uani 1 1 d . U . . .
C15 C 0.7413(3) 0.2053(6) 0.5829(4) 0.147(3) Uani 1 1 d . U . . .
C5 C 0.6746(5) 0.4833(6) 0.5293(5) 0.163(3) Uani 1 1 d . U . . .
H5 H 0.710565 0.495683 0.551616 0.196 Uiso 1 1 calc R U . . .
C3 C 0.5819(5) 0.4996(7) 0.4754(6) 0.172(3) Uani 1 1 d . U . . .
C7 C 0.6973(4) 0.3828(5) 0.5433(4) 0.154(3) Uani 1 1 d . U . . .
C33 C 0.9704(4) 0.1058(5) 0.7291(4) 0.140(3) Uani 1 1 d . U . . .
C2 C 0.5669(5) 0.4501(6) 0.4667(5) 0.165(3) Uani 1 1 d . U . . .
H2 H 0.529751 0.440854 0.445869 0.198 Uiso 1 1 calc R U . . .
N1 N 0.8953(4) -0.0391(5) 0.6663(4) 0.179(3) Uani 1 1 d . U . . .
C30 C 0.8838(3) 0.2194(5) 0.6767(4) 0.145(3) Uani 1 1 d . U . . .
C37 C 0.9717(3) 0.2063(5) 0.7318(4) 0.138(3) Uani 1 1 d . U . . .
C35 C 0.9467(5) -0.0334(6) 0.7072(5) 0.161(3) Uani 1 1 d . U . . .
C16 C 0.7002(4) 0.1610(5) 0.5572(5) 0.174(3) Uani 1 1 d . U . . .
H16A H 0.715982 0.133328 0.534494 0.209 Uiso 1 1 calc R U . . .
H16B H 0.667164 0.175461 0.523216 0.209 Uiso 1 1 calc R U . . .
C32 C 0.9452(4) 0.1570(5) 0.7142(4) 0.141(2) Uani 1 1 d . U . . .
C38 C 0.9321(5) 0.3027(5) 0.7158(6) 0.199(4) Uani 1 1 d D U . . .
H38A H 0.966375 0.315279 0.708441 0.238 Uiso 1 1 d R U . . .
H38B H 0.910995 0.308449 0.667291 0.238 Uiso 1 1 d R U . . .
C36 C 0.9715(5) -0.0845(6) 0.7267(5) 0.169(3) Uani 1 1 d . U . . .
N6 N 0.4715(4) 0.3581(5) 0.3973(4) 0.188(4) Uani 1 1 d . U . . .
C17 C 0.6842(5) 0.1355(5) 0.6169(6) 0.223(4) Uani 1 1 d D U . . .
H17 H 0.717814 0.129987 0.656443 0.268 Uiso 1 1 calc R U . . .
C12 C 0.5137(4) 0.3416(6) 0.4234(5) 0.172(3) Uani 1 1 d . U . . .
C18 C 0.6586(5) 0.0826(5) 0.5933(8) 0.253(5) Uani 1 1 d D U . . .
H18A H 0.641138 0.069136 0.626773 0.303 Uiso 1 1 calc R U . . .
H18B H 0.629642 0.087388 0.549213 0.303 Uiso 1 1 calc R U . . .
C24 C 0.6471(6) 0.1733(6) 0.6371(7) 0.287(5) Uani 1 1 d D U . . .
H24A H 0.654955 0.209861 0.624267 0.345 Uiso 1 1 calc R U . . .
H24B H 0.609059 0.164760 0.610316 0.345 Uiso 1 1 calc R U . . .
C19 C 0.6983(6) 0.0422(5) 0.5847(10) 0.294(6) Uani 1 1 d D U . . .
H19A H 0.731877 0.044297 0.624134 0.353 Uiso 1 1 calc R U . . .
H19B H 0.708325 0.050776 0.543127 0.353 Uiso 1 1 calc R U . . .
C40 C 0.9205(8) 0.3870(5) 0.7862(8) 0.328(6) Uani 1 1 d D U . . .
H40A H 0.956033 0.405749 0.797267 0.393 Uiso 1 1 calc R U . . .
H40B H 0.906345 0.390999 0.825548 0.393 Uiso 1 1 calc R U . . .
N5 N 0.5659(5) 0.2193(6) 0.4469(7) 0.195(5) Uani 1 1 d . U . . .
C4 C 0.6341(6) 0.5158(7) 0.5034(6) 0.175(3) Uani 1 1 d . U . . .
C21 C 0.7196(8) -0.0534(6) 0.5779(9) 0.379(8) Uani 1 1 d D U . . .
H21A H 0.715641 -0.085210 0.604454 0.455 Uiso 1 1 calc R U . . .
H21B H 0.755948 -0.037582 0.600466 0.455 Uiso 1 1 calc R U . . .
C20 C 0.6767(7) -0.0138(5) 0.5790(10) 0.341(7) Uani 1 1 d D U . . .
H20A H 0.663098 -0.021446 0.618118 0.409 Uiso 1 1 calc R U . . .
H20B H 0.645623 -0.017296 0.536649 0.409 Uiso 1 1 calc R U . . .
C25 C 0.6511(7) 0.1734(8) 0.7102(7) 0.317(5) Uani 1 1 d D U . . .
H25A H 0.686340 0.189128 0.737125 0.380 Uiso 1 1 calc R U . . .
H25B H 0.649603 0.136234 0.725967 0.380 Uiso 1 1 calc R U . . .
C26 C 0.6033(7) 0.2062(9) 0.7217(8) 0.365(7) Uani 1 1 d D U . . .
H26A H 0.612898 0.237804 0.698947 0.439 Uiso 1 1 d R U . . .
H26B H 0.575778 0.178214 0.702137 0.439 Uiso 1 1 d R U . . .
C27 C 0.6208(10) 0.2223(12) 0.7974(10) 0.480(12) Uani 1 1 d D U . . .
H27A H 0.612958 0.193039 0.824544 0.720 Uiso 1 1 calc R U . . .
H27B H 0.600622 0.254218 0.803067 0.720 Uiso 1 1 calc R U . . .
H27C H 0.660046 0.229946 0.812806 0.720 Uiso 1 1 calc R U . . .
C22 C 0.7170(11) -0.0703(8) 0.5075(11) 0.421(9) Uani 1 1 d D U . . .
H22A H 0.752245 -0.062676 0.499479 0.505 Uiso 1 1 d R U . . .
H22B H 0.695675 -0.040366 0.480779 0.505 Uiso 1 1 d R U . . .
C23 C 0.7053(13) -0.1299(9) 0.4990(12) 0.480(12) Uani 1 1 d D U . . .
H23A H 0.712304 -0.146598 0.543928 0.720 Uiso 1 1 d R U . . .
H23B H 0.736004 -0.149838 0.492088 0.720 Uiso 1 1 d R U . . .
H23C H 0.666204 -0.135508 0.491138 0.720 Uiso 1 1 d R U . . .
C43 C 0.8480(11) 0.4999(6) 0.6660(8) 0.389(8) Uani 1 1 d D U . . .
H43A H 0.811232 0.483742 0.648159 0.467 Uiso 1 1 calc R U . . .
H43B H 0.866950 0.494849 0.631197 0.467 Uiso 1 1 calc R U . . .
C39 C 0.9288(7) 0.3295(5) 0.7750(7) 0.302(5) Uani 1 1 d D U . . .
H39 H 0.888502 0.323161 0.761410 0.362 Uiso 1 1 calc R U . . .
C41 C 0.8806(9) 0.4124(6) 0.7232(9) 0.353(6) Uani 1 1 d D U . . .
H41A H 0.891536 0.403190 0.682509 0.424 Uiso 1 1 calc R U . . .
H41B H 0.843626 0.397726 0.716690 0.424 Uiso 1 1 calc R U . . .
C42 C 0.8790(10) 0.4718(6) 0.7297(9) 0.372(7) Uani 1 1 d D U . . .
H42A H 0.862441 0.480611 0.765917 0.446 Uiso 1 1 calc R U . . .
H42B H 0.916917 0.485417 0.744478 0.446 Uiso 1 1 calc R U . . .
C44 C 0.8422(10) 0.5585(6) 0.6770(11) 0.403(8) Uani 1 1 d D U . . .
H44A H 0.836566 0.563875 0.722011 0.484 Uiso 1 1 calc R U . . .
H44B H 0.876504 0.576719 0.677835 0.484 Uiso 1 1 calc R U . . .
C46 C 0.9371(7) 0.2938(6) 0.8317(8) 0.358(6) Uani 1 1 d D U . . .
H46A H 0.965268 0.316220 0.863491 0.430 Uiso 1 1 d R U . . .
H46B H 0.963558 0.266130 0.828091 0.430 Uiso 1 1 d R U . . .
C48 C 0.8795(8) 0.2796(12) 0.9062(10) 0.478(8) Uani 1 1 d D U . . .
H48A H 0.849690 0.257246 0.912578 0.574 Uiso 1 1 calc R U . . .
H48B H 0.869126 0.317444 0.908069 0.574 Uiso 1 1 calc R U . . .
C47 C 0.8859(8) 0.2681(8) 0.8373(9) 0.421(7) Uani 1 1 d D U . . .
H47A H 0.889002 0.228991 0.832260 0.505 Uiso 1 1 d R U . . .
H47B H 0.846122 0.268721 0.813400 0.505 Uiso 1 1 d R U . . .
C50 C 0.9254(11) 0.2820(11) 1.0326(10) 0.559(10) Uani 1 1 d D U . . .
H50A H 0.886777 0.293231 1.020894 0.671 Uiso 1 1 d R U . . .
H50B H 0.937968 0.318561 1.047934 0.671 Uiso 1 1 d R U . . .
C49 C 0.9313(9) 0.2686(14) 0.9632(10) 0.529(9) Uani 1 1 d D U . . .
H49A H 0.961366 0.289936 0.955952 0.634 Uiso 1 1 calc R U . . .
H49B H 0.940915 0.230397 0.962357 0.634 Uiso 1 1 calc R U . . .
C45 C 0.7963(10) 0.5832(8) 0.6237(14) 0.456(12) Uani 1 1 d D U . . .
H45A H 0.805367 0.600033 0.585560 0.685 Uiso 1 1 d R U . . .
H45B H 0.781777 0.610233 0.647960 0.685 Uiso 1 1 d R U . . .
H45C H 0.768677 0.555463 0.606140 0.685 Uiso 1 1 d R U . . .
C52 C 1.0148(11) 0.2564(9) 1.1180(17) 0.588(11) Uani 1 1 d D U . . .
H52A H 1.009652 0.267938 1.161613 0.706 Uiso 1 1 d R U . . .
H52B H 1.026302 0.281178 1.087593 0.706 Uiso 1 1 d R U . . .
C53 C 1.0488(11) 0.2057(11) 1.1266(17) 0.610(15) Uani 1 1 d D U . . .
H53A H 1.083227 0.212336 1.116846 0.915 Uiso 1 1 d R U . . .
H53B H 1.025817 0.181956 1.091726 0.915 Uiso 1 1 d R U . . .
H53C H 1.056467 0.188896 1.171546 0.915 Uiso 1 1 d R U . . .
C51 C 0.9552(10) 0.2441(12) 1.0865(12) 0.578(10) Uani 1 1 d D U . . .
H51A H 0.951657 0.207555 1.067283 0.694 Uiso 1 1 d R U . . .
H51B H 0.929217 0.255956 1.110423 0.694 Uiso 1 1 d 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
S2 C31 1.742(9) . ?
S2 C28 1.761(11) . ?
S3 C29 1.687(11) . ?
S3 C14 1.763(9) . ?
S1 N2 1.645(11) . ?
S1 N1 1.649(11) . ?
F2 C4 1.384(15) . ?
N3 C34 1.257(12) . ?
N3 C33 1.351(12) . ?
O1 C7 1.251(10) . ?
C8 C13 1.257(14) . ?
C8 C9 1.493(12) . ?
C8 C7 1.496(15) . ?
N4 C30 1.380(11) . ?
N4 C37 1.377(12) . ?
N4 C38 1.453(8) . ?
F1 C3 1.402(14) . ?
C11 C10 1.448(18) . ?
C11 N5 1.087(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.430(13) . ?
C31 C30 1.349(13) . ?
C31 C32 1.384(11) . ?
C9 C1 1.433(15) . ?
C9 C10 1.361(15) . ?
C29 C28 1.373(13) . ?
C29 C30 1.445(12) . ?
C34 C34 1.42(2) 2_756 ?
C34 C35 1.431(15) . ?
C1 C6 1.440(14) . ?
C1 C2 1.477(15) . ?
C10 C12 1.428(14) . ?
C28 C15 1.440(11) . ?
N2 C36 1.327(13) . ?
C14 C15 1.394(14) . ?
C6 C5 1.348(15) . ?
C6 C7 1.490(15) . ?
C15 C16 1.514(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.302(16) . ?
C3 C2 1.294(16) . ?
C3 C4 1.352(17) . ?
C33 C33 1.501(17) 2_756 ?
C33 C32 1.428(14) . ?
C2 H2 0.9500 . ?
N1 C35 1.342(13) . ?
C37 C37 1.420(15) 2_756 ?
C37 C32 1.405(13) . ?
C35 C36 1.433(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9902 . ?
C38 C39 1.419(8) . ?
C36 C36 1.49(2) 2_756 ?
N6 C12 1.133(11) . ?
C17 H17 1.0000 . ?
C17 C18 1.493(8) . ?
C17 C24 1.491(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.478(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.501(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.484(9) . ?
C40 C41 1.526(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.490(9) . ?
C21 C22 1.491(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.556(9) . ?
C26 H26A 0.9899 . ?
C26 H26B 0.9899 . ?
C26 C27 1.538(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9901 . ?
C22 H22B 0.9899 . ?
C22 C23 1.525(10) . ?
C23 H23A 0.9804 . ?
C23 H23B 0.9799 . ?
C23 H23C 0.9801 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.489(9) . ?
C43 C44 1.501(9) . ?
C39 H39 1.0000 . ?
C39 C46 1.433(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.495(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.481(9) . ?
C46 H46A 0.9899 . ?
C46 H46B 0.9903 . ?
C46 C47 1.503(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.505(9) . ?
C48 C49 1.508(10) . ?
C47 H47A 0.9901 . ?
C47 H47B 0.9901 . ?
C50 H50A 0.9901 . ?
C50 H50B 0.9901 . ?
C50 C49 1.518(10) . ?
C50 C51 1.486(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9798 . ?
C45 H45C 0.9809 . ?
C52 H52A 0.9901 . ?
C52 H52B 0.9900 . ?
C52 C53 1.522(10) . ?
C52 C51 1.502(10) . ?
C53 H53A 0.9802 . ?
C53 H53B 0.9802 . ?
C53 H53C 0.9799 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

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
C31 S2 C28 88.3(5) . . ?
C29 S3 C14 91.1(5) . . ?
N2 S1 N1 101.2(6) . . ?
C34 N3 C33 117.3(10) . . ?
C13 C8 C9 130.2(12) . . ?
C13 C8 C7 127.9(9) . . ?
C9 C8 C7 101.9(11) . . ?
C30 N4 C38 118.6(10) . . ?
C37 N4 C30 107.5(10) . . ?
C37 N4 C38 133.7(9) . . ?
N5 C11 C10 174.3(18) . . ?
C8 C13 H13 111.7 . . ?
C8 C13 C14 136.6(11) . . ?
C14 C13 H13 111.7 . . ?
C30 C31 S2 113.3(7) . . ?
C30 C31 C32 106.4(10) . . ?
C32 C31 S2 140.3(11) . . ?
C1 C9 C8 109.7(10) . . ?
C10 C9 C8 125.7(13) . . ?
C10 C9 C1 124.6(11) . . ?
C28 C29 S3 113.7(7) . . ?
C28 C29 C30 108.2(10) . . ?
C30 C29 S3 138.1(9) . . ?
N3 C34 C34 123.6(7) . 2_756 ?
N3 C34 C35 118.3(11) . . ?
C34 C34 C35 118.0(8) 2_756 . ?
C9 C1 C6 112.5(11) . . ?
C9 C1 C2 135.8(11) . . ?
C6 C1 C2 111.7(13) . . ?
C9 C10 C11 125.9(11) . . ?
C9 C10 C12 122.4(14) . . ?
C12 C10 C11 111.7(11) . . ?
C29 C28 S2 115.5(7) . . ?
C29 C28 C15 113.0(11) . . ?
C15 C28 S2 131.4(9) . . ?
C36 N2 S1 102.7(10) . . ?
C13 C14 S3 125.1(10) . . ?
C15 C14 S3 111.8(7) . . ?
C15 C14 C13 123.0(10) . . ?
C1 C6 C7 102.8(12) . . ?
C5 C6 C1 126.4(13) . . ?
C5 C6 C7 130.8(11) . . ?
C28 C15 C16 119.9(11) . . ?
C14 C15 C28 110.4(10) . . ?
C14 C15 C16 129.7(9) . . ?
C6 C5 H5 122.3 . . ?
C4 C5 C6 115.5(14) . . ?
C4 C5 H5 122.3 . . ?
C2 C3 F1 117.6(13) . . ?
C2 C3 C4 124.2(16) . . ?
C4 C3 F1 118.2(16) . . ?
O1 C7 C8 126.6(11) . . ?
O1 C7 C6 120.5(12) . . ?
C6 C7 C8 112.9(10) . . ?
N3 C33 C33 119.0(6) . 2_756 ?
N3 C33 C32 125.0(9) . . ?
C32 C33 C33 116.0(6) . 2_756 ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(13) . . ?
C3 C2 H2 120.8 . . ?
C35 N1 S1 106.8(11) . . ?
N4 C30 C29 134.6(12) . . ?
C31 C30 N4 110.7(9) . . ?
C31 C30 C29 114.7(10) . . ?
N4 C37 C37 135.2(6) . 2_756 ?
N4 C37 C32 106.5(8) . . ?
C32 C37 C37 118.3(6) . 2_756 ?
C34 C35 C36 125.2(13) . . ?
N1 C35 C34 124.3(14) . . ?
N1 C35 C36 110.4(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.7(9) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C31 C32 C33 125.5(11) . . ?
C31 C32 C37 108.9(11) . . ?
C37 C32 C33 125.6(9) . . ?
N4 C38 H38A 105.6 . . ?
N4 C38 H38B 93.5 . . ?
H38A C38 H38B 92.3 . . ?
C39 C38 N4 124.2(10) . . ?
C39 C38 H38A 105.7 . . ?
C39 C38 H38B 129.7 . . ?
N2 C36 C35 118.9(13) . . ?
N2 C36 C36 124.5(8) . 2_756 ?
C35 C36 C36 116.6(8) . 2_756 ?
C16 C17 H17 109.2 . . ?
C18 C17 C16 107.8(11) . . ?
C18 C17 H17 109.2 . . ?
C24 C17 C16 107.8(10) . . ?
C24 C17 H17 109.2 . . ?
C24 C17 C18 113.6(8) . . ?
N6 C12 C10 178.2(14) . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 113.1(8) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C24 H24A 108.4 . . ?
C17 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C17 115.7(9) . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C18 C19 C20 113.2(9) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.4(9) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C5 C4 F2 119.0(14) . . ?
C5 C4 C3 123.6(17) . . ?
C3 C4 F2 116.9(15) . . ?
H21A C21 H21B 107.8 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 112.9(10) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 C19 111.4(9) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.1(9) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 91.6 . . ?
C25 C26 H26B 93.7 . . ?
H26A C26 H26B 128.7 . . ?
C27 C26 C25 107.0(9) . . ?
C27 C26 H26A 103.3 . . ?
C27 C26 H26B 123.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 100.3 . . ?
C21 C22 C23 109.9(10) . . ?
H22A C22 H22B 98.1 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 128.5 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 112.2 . . ?
C22 C23 H23C 108.3 . . ?
H23A C23 H23B 89.8 . . ?
H23A C23 H23C 88.7 . . ?
H23B C23 H23C 137.4 . . ?
H43A C43 H43B 107.9 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C42 C43 C44 112.4(10) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C38 C39 C40 130.0(12) . . ?
C38 C39 H39 90.8 . . ?
C38 C39 C46 111.8(10) . . ?
C40 C39 H39 90.8 . . ?
C46 C39 C40 118.2(9) . . ?
C46 C39 H39 90.8 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 C40 111.7(9) . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C43 C42 C41 114.4(9) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 113.1(10) . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C39 C46 H46A 94.7 . . ?
C39 C46 H46B 108.2 . . ?
C39 C46 C47 114.4(10) . . ?
H46A C46 H46B 93.8 . . ?
C47 C46 H46A 132.5 . . ?
C47 C46 H46B 110.1 . . ?
H48A C48 H48B 107.9 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C47 C48 C49 112.0(10) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C46 C47 C48 109.9(9) . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 138.8 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 94.1 . . ?
H47A C47 H47B 94.0 . . ?
H50A C50 H50B 91.2 . . ?
C49 C50 H50A 102.4 . . ?
C49 C50 H50B 112.9 . . ?
C51 C50 H50A 127.9 . . ?
C51 C50 H50B 108.1 . . ?
C51 C50 C49 112.6(10) . . ?
C48 C49 C50 112.0(10) . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C44 C45 H45A 116.2 . . ?
C44 C45 H45B 104.6 . . ?
C44 C45 H45C 107.4 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.4 . . ?
H52A C52 H52B 122.6 . . ?
C53 C52 H52A 111.8 . . ?
C53 C52 H52B 109.0 . . ?
C51 C52 H52A 92.8 . . ?
C51 C52 H52B 108.6 . . ?
C51 C52 C53 110.7(10) . . ?
C52 C53 H53A 111.0 . . ?
C52 C53 H53B 102.9 . . ?
C52 C53 H53C 114.3 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C51 C52 114.6(11) . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 84.6 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 118.7 . . ?
H51A C51 H51B 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C31 C30 N4 178.8(5) . . . . ?
S2 C31 C30 C29 -1.5(11) . . . . ?
S2 C31 C32 C33 -0.2(17) . . . . ?
S2 C31 C32 C37 -179.6(8) . . . . ?
S2 C28 C15 C14 -176.0(7) . . . . ?
S2 C28 C15 C16 3.5(13) . . . . ?
S3 C29 C28 S2 176.9(4) . . . . ?
S3 C29 C28 C15 -0.3(10) . . . . ?
S3 C29 C30 N4 4.2(18) . . . . ?
S3 C29 C30 C31 -175.5(8) . . . . ?
S3 C14 C15 C28 -0.7(10) . . . . ?
S3 C14 C15 C16 179.8(8) . . . . ?
S1 N2 C36 C35 -0.2(12) . . . . ?
S1 N2 C36 C36 178.2(11) . . . 2_756 ?
S1 N1 C35 C34 -177.3(8) . . . . ?
S1 N1 C35 C36 0.8(10) . . . . ?
N3 C34 C35 N1 -0.9(15) . . . . ?
N3 C34 C35 C36 -178.7(10) . . . . ?
N3 C33 C32 C31 3.9(15) . . . . ?
N3 C33 C32 C37 -176.8(9) . . . . ?
C8 C13 C14 S3 1.4(17) . . . . ?
C8 C13 C14 C15 179.4(12) . . . . ?
C8 C9 C1 C6 3.6(11) . . . . ?
C8 C9 C1 C2 -175.8(10) . . . . ?
C8 C9 C10 C11 0.0(17) . . . . ?
C8 C9 C10 C12 179.8(9) . . . . ?
N4 C37 C32 C31 0.0(10) . . . . ?
N4 C37 C32 C33 -179.4(8) . . . . ?
N4 C38 C39 C40 -170.7(16) . . . . ?
N4 C38 C39 C46 12(2) . . . . ?
F1 C3 C2 C1 -179.6(8) . . . . ?
F1 C3 C4 F2 4.2(17) . . . . ?
F1 C3 C4 C5 175.8(11) . . . . ?
C13 C8 C9 C1 175.8(11) . . . . ?
C13 C8 C9 C10 -5.3(17) . . . . ?
C13 C8 C7 O1 3.1(17) . . . . ?
C13 C8 C7 C6 -176.5(10) . . . . ?
C13 C14 C15 C28 -179.0(7) . . . . ?
C13 C14 C15 C16 1.6(17) . . . . ?
C31 S2 C28 C29 0.1(7) . . . . ?
C31 S2 C28 C15 176.7(8) . . . . ?
C9 C8 C13 C14 -179.1(9) . . . . ?
C9 C8 C7 O1 -176.9(9) . . . . ?
C9 C8 C7 C6 3.5(10) . . . . ?
C9 C1 C6 C5 178.1(10) . . . . ?
C9 C1 C6 C7 -1.3(11) . . . . ?
C9 C1 C2 C3 -178.6(12) . . . . ?
C29 S3 C14 C13 178.7(8) . . . . ?
C29 S3 C14 C15 0.5(8) . . . . ?
C29 C28 C15 C14 0.7(11) . . . . ?
C29 C28 C15 C16 -179.8(8) . . . . ?
C34 N3 C33 C33 3.2(15) . . . 2_756 ?
C34 N3 C33 C32 -176.2(9) . . . . ?
C34 C34 C35 N1 -177.2(10) 2_756 . . . ?
C34 C34 C35 C36 5.0(17) 2_756 . . . ?
C34 C35 C36 N2 177.6(9) . . . . ?
C34 C35 C36 C36 -0.9(18) . . . 2_756 ?
C1 C9 C10 C11 178.7(11) . . . . ?
C1 C9 C10 C12 -1.5(16) . . . . ?
C1 C6 C5 C4 -0.9(18) . . . . ?
C1 C6 C7 O1 178.9(8) . . . . ?
C1 C6 C7 C8 -1.5(10) . . . . ?
C10 C9 C1 C6 -175.3(9) . . . . ?
C10 C9 C1 C2 5.3(19) . . . . ?
C28 S2 C31 C30 0.8(8) . . . . ?
C28 S2 C31 C32 -178.6(11) . . . . ?
C28 C29 C30 N4 -178.8(9) . . . . ?
C28 C29 C30 C31 1.5(12) . . . . ?
C28 C15 C16 C17 72.7(12) . . . . ?
N2 S1 N1 C35 -0.9(8) . . . . ?
C14 S3 C29 C28 -0.1(7) . . . . ?
C14 S3 C29 C30 176.8(10) . . . . ?
C14 C15 C16 C17 -108.0(12) . . . . ?
C6 C1 C2 C3 2.0(15) . . . . ?
C6 C5 C4 F2 176.1(10) . . . . ?
C6 C5 C4 C3 4.7(19) . . . . ?
C15 C16 C17 C18 -162.3(10) . . . . ?
C15 C16 C17 C24 74.7(12) . . . . ?
C5 C6 C7 O1 -0.5(17) . . . . ?
C5 C6 C7 C8 179.1(11) . . . . ?
C7 C8 C13 C14 1(2) . . . . ?
C7 C8 C9 C1 -4.1(10) . . . . ?
C7 C8 C9 C10 174.7(9) . . . . ?
C7 C6 C5 C4 178.4(10) . . . . ?
C33 N3 C34 C34 -1.8(17) . . . 2_756 ?
C33 N3 C34 C35 -177.9(8) . . . . ?
C33 C33 C32 C31 -175.5(9) 2_756 . . . ?
C33 C33 C32 C37 3.8(15) 2_756 . . . ?
C2 C1 C6 C5 -2.3(15) . . . . ?
C2 C1 C6 C7 178.3(8) . . . . ?
C2 C3 C4 F2 -176.8(12) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
N1 S1 N2 C36 0.6(8) . . . . ?
N1 C35 C36 N2 -0.4(14) . . . . ?
N1 C35 C36 C36 -179.0(10) . . . 2_756 ?
C30 N4 C37 C37 -179.5(13) . . . 2_756 ?
C30 N4 C37 C32 -1.0(10) . . . . ?
C30 N4 C38 C39 95.9(15) . . . . ?
C30 C31 C32 C33 -179.6(9) . . . . ?
C30 C31 C32 C37 1.0(11) . . . . ?
C30 C29 C28 S2 -0.9(9) . . . . ?
C30 C29 C28 C15 -178.2(7) . . . . ?
C37 N4 C30 C31 1.7(11) . . . . ?
C37 N4 C30 C29 -178.0(10) . . . . ?
C37 N4 C38 C39 -78.1(18) . . . . ?
C37 C37 C32 C31 178.8(10) 2_756 . . . ?
C37 C37 C32 C33 -0.6(16) 2_756 . . . ?
C16 C17 C18 C19 70.5(17) . . . . ?
C16 C17 C24 C25 -147.6(15) . . . . ?
C32 C31 C30 N4 -1.7(11) . . . . ?
C32 C31 C30 C29 178.1(7) . . . . ?
C38 N4 C30 C31 -173.8(9) . . . . ?
C38 N4 C30 C29 6.5(15) . . . . ?
C38 N4 C37 C37 -5(2) . . . 2_756 ?
C38 N4 C37 C32 173.5(10) . . . . ?
C38 C39 C46 C47 -89.6(17) . . . . ?
C17 C18 C19 C20 165.0(15) . . . . ?
C17 C24 C25 C26 -169.3(15) . . . . ?
C18 C17 C24 C25 93.1(18) . . . . ?
C18 C19 C20 C21 -173.9(15) . . . . ?
C24 C17 C18 C19 -170.1(14) . . . . ?
C24 C25 C26 C27 -159(2) . . . . ?
C40 C39 C46 C47 93(2) . . . . ?
C40 C41 C42 C43 170(2) . . . . ?
C4 C3 C2 C1 1(2) . . . . ?
C20 C21 C22 C23 -118(2) . . . . ?
C22 C21 C20 C19 -97.1(19) . . . . ?
C39 C40 C41 C42 -171(2) . . . . ?
C39 C46 C47 C48 -123.6(17) . . . . ?
C41 C40 C39 C38 38(3) . . . . ?
C41 C40 C39 C46 -145.2(17) . . . . ?
C42 C43 C44 C45 -159(3) . . . . ?
C44 C43 C42 C41 174(2) . . . . ?
C47 C48 C49 C50 178(2) . . . . ?
C49 C48 C47 C46 -49(3) . . . . ?
C49 C50 C51 C52 84(3) . . . . ?
C53 C52 C51 C50 -137(3) . . . . ?
C51 C50 C49 C48 143(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.371 -0.537 -0.504 4938.3 548.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_cu_20231224_fd_hp_cn_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2321689'
loop_
_audit_author_name
_audit_author_address
'Tainan Duan'
;Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-12-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        CH-HP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H102 F4 N12 O2 S6'
_chemical_formula_weight         1724.25

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.6737(13)
_cell_length_b                   21.4410(15)
_cell_length_c                   25.9830(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.449(4)
_cell_angle_gamma                90
_cell_volume                     10987.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_F_000             3640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66728
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_full        58.929
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15746
_reflns_number_gt                4933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0800P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15746
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     1222
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.1561
_refine_ls_wR_factor_ref         0.4147
_refine_ls_wR_factor_gt          0.3549
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2713(7) 0.3536(8) 0.0293(7) 0.139(3) Uani 1 1 d . U . . .
C2 C 0.2260(7) 0.3559(8) -0.0245(7) 0.141(3) Uani 1 1 d . U . . .
C3 C 0.2054(7) 0.4146(8) -0.0526(7) 0.134(3) Uani 1 1 d . U . . .
C4 C 0.2290(6) 0.4728(7) -0.0265(7) 0.124(3) Uani 1 1 d . U . . .
C5 C 0.2721(6) 0.4717(7) 0.0269(6) 0.120(3) Uani 1 1 d . U . . .
C6 C 0.2940(6) 0.4116(7) 0.0554(6) 0.126(3) Uani 1 1 d . U . . .
C7 C 0.2721(6) 0.5780(7) 0.0282(6) 0.118(3) Uani 1 1 d . U . . .
C8 C 0.2302(6) 0.5790(7) -0.0277(6) 0.116(3) Uani 1 1 d . U . . .
C9 C 0.2165(6) 0.6366(7) -0.0545(5) 0.114(3) Uani 1 1 d . U . . .
C10 C 0.2376(6) 0.6949(6) -0.0278(6) 0.118(3) Uani 1 1 d . U . . .
C11 C 0.2720(6) 0.6952(7) 0.0283(6) 0.118(3) Uani 1 1 d . U . . .
C12 C 0.2891(6) 0.6353(7) 0.0535(5) 0.121(3) Uani 1 1 d . U . . .
C13 C 0.3255(6) 0.6499(6) 0.1091(5) 0.119(3) Uani 1 1 d . U . . .
C14 C 0.3270(6) 0.7133(6) 0.1154(6) 0.120(3) Uani 1 1 d . U . . .
C15 C 0.3620(6) 0.7283(6) 0.1695(5) 0.118(3) Uani 1 1 d . U . . .
C16 C 0.3876(6) 0.6776(6) 0.2040(5) 0.118(3) Uani 1 1 d . U . . .
C17 C 0.4207(5) 0.6947(6) 0.2551(5) 0.114(3) Uani 1 1 d . U . . .
C18 C 0.4283(6) 0.7575(7) 0.2642(5) 0.120(3) Uani 1 1 d . U . . .
C19 C 0.4598(5) 0.7841(6) 0.3135(5) 0.114(3) Uani 1 1 d . U . . .
H19 H 0.477036 0.754107 0.341063 0.136 Uiso 1 1 calc R U . . .
C20 C 0.4723(5) 0.8458(7) 0.3322(5) 0.119(3) Uani 1 1 d . U . . .
C21 C 0.5103(5) 0.8647(6) 0.3893(5) 0.117(3) Uani 1 1 d . U . . .
C22 C 0.5404(6) 0.8263(7) 0.4337(6) 0.123(3) Uani 1 1 d . U . . .
C23 C 0.5780(7) 0.8487(7) 0.4858(6) 0.129(4) Uani 1 1 d . U . . .
C24 C 0.5464(7) 0.7562(8) 0.4293(6) 0.124(4) Uani 1 1 d . U . . .
C25 C 0.4503(6) 0.9039(7) 0.3012(6) 0.120(3) Uani 1 1 d . U . . .
C26 C 0.4719(4) 0.9543(4) 0.3384(3) 0.119(3) Uani 1 1 d G U . . .
C27 C 0.5071(4) 0.9335(3) 0.3899(4) 0.118(3) Uani 1 1 d G U . . .
C28 C 0.5327(3) 0.9763(5) 0.4312(3) 0.132(3) Uani 1 1 d G U . . .
H28 H 0.556753 0.962123 0.466399 0.159 Uiso 1 1 calc R U . . .
C29 C 0.5231(4) 1.0398(4) 0.4211(4) 0.136(4) Uani 1 1 d G U . . .
C30 C 0.4879(4) 1.0606(3) 0.3696(5) 0.133(4) Uani 1 1 d G U . . .
C31 C 0.4623(4) 1.0178(5) 0.3283(3) 0.132(3) Uani 1 1 d G U . . .
H31 H 0.438277 1.031991 0.293112 0.159 Uiso 1 1 calc R U . . .
C32 C 0.1777(6) 0.7126(7) -0.1161(6) 0.119(3) Uani 1 1 d . U . . .
C33 C 0.1828(6) 0.6484(6) -0.1069(5) 0.117(3) Uani 1 1 d . U . . .
C34 C 0.1463(5) 0.7350(6) -0.1676(5) 0.114(3) Uani 1 1 d . U . . .
C35 C 0.1232(5) 0.6800(6) -0.2009(5) 0.115(3) Uani 1 1 d . U . . .
C36 C 0.0826(6) 0.6939(7) -0.2544(5) 0.117(3) Uani 1 1 d . U . . .
C37 C 0.0790(5) 0.7589(6) -0.2640(5) 0.114(3) Uani 1 1 d . U . . .
C38 C 0.0466(5) 0.7851(7) -0.3131(5) 0.119(3) Uani 1 1 d . U . . .
H38 H 0.030009 0.754720 -0.340478 0.142 Uiso 1 1 calc R U . . .
C39 C 0.0324(5) 0.8450(7) -0.3321(5) 0.117(3) Uani 1 1 d . U . . .
C40 C -0.0015(6) 0.8661(7) -0.3861(5) 0.119(3) Uani 1 1 d . U . . .
C41 C 0.0520(6) 0.9047(7) -0.3032(6) 0.126(3) Uani 1 1 d . U . . .
C42 C -0.0323(7) 0.8272(8) -0.4283(6) 0.134(4) Uani 1 1 d . U . . .
C43 C -0.0630(7) 0.8515(8) -0.4808(6) 0.138(4) Uani 1 1 d . U . . .
C44 C -0.0352(8) 0.7667(10) -0.4286(6) 0.143(5) Uani 1 1 d . U . . .
C45 C 0.0296(3) 0.9546(5) -0.3373(3) 0.119(3) Uani 1 1 d G U . . .
C46 C 0.0337(4) 1.0183(5) -0.3269(3) 0.134(4) Uani 1 1 d G U . . .
H46 H 0.055297 1.033086 -0.291385 0.161 Uiso 1 1 calc R U . . .
C47 C 0.0062(4) 1.0604(3) -0.3683(5) 0.137(4) Uani 1 1 d G U . . .
C48 C -0.0254(4) 1.0389(5) -0.4203(4) 0.135(4) Uani 1 1 d G U . . .
C49 C -0.0295(3) 0.9752(5) -0.4307(3) 0.131(3) Uani 1 1 d G U . . .
H49 H -0.051120 0.960412 -0.466177 0.157 Uiso 1 1 calc R U . . .
C50 C -0.0021(4) 0.9331(3) -0.3892(4) 0.118(3) Uani 1 1 d G U . . .
F1 F 0.5470(4) 1.0807(3) 0.4606(3) 0.155(3) Uani 1 1 d . U . . .
F2 F 0.4834(4) 1.1212(3) 0.3614(3) 0.160(3) Uani 1 1 d . U . . .
F3 F 0.0125(4) 1.1230(4) -0.3601(4) 0.176(3) Uani 1 1 d . U . . .
F4 F -0.0488(4) 1.0806(4) -0.4576(3) 0.163(3) Uani 1 1 d . U . . .
N1 N 0.3351(5) 0.4076(5) 0.1046(5) 0.141(3) Uani 1 1 d . U . . .
N2 N 0.2929(6) 0.3049(6) 0.0567(6) 0.152(3) Uani 1 1 d . U . . .
N3 N 0.1985(6) 0.3035(6) -0.0597(6) 0.155(3) Uani 1 1 d . U . . .
N4 N 0.1645(5) 0.4072(5) -0.1017(5) 0.141(3) Uani 1 1 d . U . . .
N5 N 0.2963(5) 0.5245(5) 0.0571(4) 0.127(3) Uani 1 1 d . U . . .
N6 N 0.2087(4) 0.5263(6) -0.0529(4) 0.117(3) Uani 1 1 d . U . . .
N7 N 0.2953(5) 0.7416(5) 0.0671(4) 0.121(3) Uani 1 1 d . U . . .
N8 N 0.6054(6) 0.8687(6) 0.5267(5) 0.148(4) Uani 1 1 d . U . . .
N9 N 0.5524(7) 0.7055(6) 0.4275(5) 0.152(4) Uani 1 1 d . U . . .
N10 N 0.2144(5) 0.7418(5) -0.0660(4) 0.126(3) Uani 1 1 d . U . . .
N11 N -0.0904(6) 0.8688(7) -0.5233(5) 0.156(4) Uani 1 1 d . U . . .
N12 N -0.0410(7) 0.7120(7) -0.4274(5) 0.154(4) Uani 1 1 d . U . . .
O1 O 0.4200(4) 0.9091(4) 0.2526(4) 0.142(3) Uani 1 1 d . U . . .
O2 O 0.0809(4) 0.9072(4) -0.2530(4) 0.134(3) Uani 1 1 d . U . . .
S1 S 0.3415(2) 0.3314(2) 0.1142(2) 0.1623(15) Uani 1 1 d . U . . .
S2 S 0.1532(2) 0.3337(2) -0.1160(2) 0.1639(15) Uani 1 1 d . U . . .
S3 S 0.36298(15) 0.60720(16) 0.16815(14) 0.1226(10) Uani 1 1 d . U . . .
S4 S 0.38454(15) 0.79946(16) 0.20377(13) 0.1244(10) Uani 1 1 d . U . . .
S5 S 0.14043(15) 0.60838(16) -0.16700(14) 0.1238(10) Uani 1 1 d . U . . .
S6 S 0.12201(15) 0.80052(16) -0.20193(13) 0.1192(10) Uani 1 1 d . U . . .
C1A C 0.2836(7) 0.8037(6) 0.0701(4) 0.175(5) Uani 1 1 d D U . . .
H1AA H 0.271160 0.819963 0.032697 0.210 Uiso 1 1 calc DR U . . .
H1AB H 0.327532 0.823054 0.089694 0.210 Uiso 1 1 calc R U . . .
C2A C 0.2316(7) 0.8290(6) 0.0952(7) 0.250(6) Uani 1 1 d D U . . .
H2A H 0.250350 0.820339 0.134711 0.300 Uiso 1 1 calc R U . . .
C3A C 0.2242(8) 0.9004(6) 0.0903(8) 0.280(7) Uani 1 1 d D U . . .
H3AA H 0.217310 0.912749 0.052329 0.336 Uiso 1 1 calc R U . . .
H3AB H 0.183697 0.913440 0.100394 0.336 Uiso 1 1 calc R U . . .
C4A C 0.2870(8) 0.9342(6) 0.1267(9) 0.292(8) Uani 1 1 d D U . . .
H4AA H 0.298131 0.917033 0.163684 0.350 Uiso 1 1 calc R U . . .
H4AB H 0.326100 0.926375 0.113024 0.350 Uiso 1 1 calc R U . . .
C5A C 0.2755(10) 1.0038(6) 0.1284(10) 0.329(9) Uani 1 1 d D U . . .
H5AA H 0.234005 1.011545 0.139000 0.395 Uiso 1 1 calc R U . . .
H5AB H 0.268410 1.021583 0.091998 0.395 Uiso 1 1 calc R U . . .
C6A C 0.3359(10) 1.0365(7) 0.1686(10) 0.375(10) Uani 1 1 d D U . . .
H6AA H 0.338701 1.023586 0.205770 0.449 Uiso 1 1 calc R U . . .
H6AB H 0.378422 1.023678 0.161453 0.449 Uiso 1 1 calc R U . . .
C7A C 0.3286(12) 1.1071(7) 0.1638(8) 0.417(11) Uani 1 1 d D U . . .
H7AA H 0.297788 1.117976 0.127699 0.500 Uiso 1 1 calc R U . . .
H7AB H 0.373370 1.125999 0.167291 0.500 Uiso 1 1 calc R U . . .
C8A C 0.3005(11) 1.1339(10) 0.2071(11) 0.452(12) Uani 1 1 d D U . . .
H8AA H 0.298194 1.100176 0.232507 0.543 Uiso 1 1 calc R U . . .
H8AB H 0.253637 1.148773 0.189724 0.543 Uiso 1 1 calc R U . . .
C9A C 0.3425(14) 1.1876(13) 0.2388(11) 0.455(14) Uani 1 1 d D U . . .
H9AA H 0.341431 1.223302 0.214417 0.546 Uiso 1 1 calc R U . . .
H9AB H 0.390217 1.174213 0.254323 0.546 Uiso 1 1 calc R U . . .
C10A C 0.3131(15) 1.2079(12) 0.2850(10) 0.459(17) Uani 1 1 d D U . . .
H10A H 0.348524 1.204760 0.319768 0.689 Uiso 1 1 calc DR U . . .
H10B H 0.275161 1.180488 0.285195 0.689 Uiso 1 1 calc R U . . .
H10C H 0.297023 1.251042 0.279078 0.689 Uiso 1 1 calc DR U . . .
C11A C 0.1678(8) 0.7893(8) 0.0757(8) 0.294(7) Uani 1 1 d D U . . .
H11A H 0.180082 0.744524 0.078168 0.353 Uiso 1 1 calc R U . . .
H11B H 0.143627 0.799122 0.037511 0.353 Uiso 1 1 calc R U . . .
C12A C 0.1213(7) 0.8034(8) 0.1115(7) 0.358(9) Uani 1 1 d D U . . .
H12A H 0.146595 0.795788 0.149859 0.430 Uiso 1 1 calc R U . . .
H12B H 0.107458 0.847746 0.107569 0.430 Uiso 1 1 calc R U . . .
C13A C 0.0580(8) 0.7617(9) 0.0950(11) 0.442(10) Uani 1 1 d D U . . .
H13A H 0.043057 0.752265 0.126941 0.530 Uiso 1 1 calc R U . . .
H13B H 0.068905 0.721775 0.080267 0.530 Uiso 1 1 calc R U . . .
C14A C 0.0000(9) 0.7954(14) 0.0515(9) 0.516(13) Uani 1 1 d D U . . .
H14A H 0.012265 0.839763 0.049259 0.620 Uiso 1 1 calc R U . . .
H14B H -0.005902 0.775962 0.015867 0.620 Uiso 1 1 calc R U . . .
C15A C -0.0662(10) 0.7912(14) 0.0658(17) 0.539(14) Uani 1 1 d D U . . .
H15A H -0.056309 0.780678 0.104525 0.647 Uiso 1 1 calc R U . . .
H15B H -0.094758 0.757650 0.044443 0.647 Uiso 1 1 calc R U . . .
C16A C -0.1053(16) 0.8542(14) 0.0541(19) 0.61(2) Uani 1 1 d D U . . .
H16A H -0.147626 0.850646 0.063558 0.917 Uiso 1 1 calc R U . . .
H16B H -0.077244 0.887364 0.075724 0.917 Uiso 1 1 calc R U . . .
H16C H -0.115638 0.864369 0.015730 0.917 Uiso 1 1 calc R U . . .
C1B C 0.2315(7) 0.8092(6) -0.0732(5) 0.200(5) Uani 1 1 d D U . . .
H1BA H 0.215029 0.835015 -0.048115 0.240 Uiso 1 1 calc DR U . . .
H1BB H 0.206348 0.822138 -0.110329 0.240 Uiso 1 1 calc R U . . .
C2B C 0.3077(8) 0.8235(7) -0.0634(9) 0.305(7) Uani 1 1 d D U . . .
H2B H 0.326193 0.811229 -0.024617 0.366 Uiso 1 1 calc R U . . .
C3B C 0.3183(9) 0.8951(8) -0.0584(9) 0.358(9) Uani 1 1 d D U . . .
H3BA H 0.306486 0.910293 -0.026373 0.430 Uiso 1 1 calc R U . . .
H3BB H 0.366708 0.904837 -0.053116 0.430 Uiso 1 1 calc R U . . .
C4B C 0.2748(14) 0.9288(9) -0.1085(9) 0.466(11) Uani 1 1 d D U . . .
H4BA H 0.263915 0.899271 -0.139232 0.559 Uiso 1 1 calc R U . . .
H4BB H 0.301784 0.963209 -0.117189 0.559 Uiso 1 1 calc R U . . .
C5B C 0.2081(10) 0.9559(12) -0.1034(12) 0.536(12) Uani 1 1 d D U . . .
H5BA H 0.203950 0.945807 -0.067313 0.644 Uiso 1 1 calc R U . . .
H5BB H 0.169270 0.936815 -0.130878 0.644 Uiso 1 1 calc R U . . .
C6B C 0.2063(17) 1.0278(11) -0.1111(10) 0.554(13) Uani 1 1 d D U . . .
H6BA H 0.163464 1.044705 -0.107086 0.665 Uiso 1 1 calc R U . . .
H6BB H 0.244497 1.047156 -0.083102 0.665 Uiso 1 1 calc R U . . .
C7B C 0.211(2) 1.0440(10) -0.1672(11) 0.555(13) Uani 1 1 d D U . . .
H7BA H 0.252157 1.023735 -0.172172 0.666 Uiso 1 1 calc R U . . .
H7BB H 0.171212 1.027280 -0.194980 0.666 Uiso 1 1 calc R U . . .
C8B C 0.2157(16) 1.1144(10) -0.1752(11) 0.560(14) Uani 1 1 d D U . . .
H8BA H 0.262928 1.128750 -0.158706 0.671 Uiso 1 1 calc R U . . .
H8BB H 0.186279 1.136434 -0.157322 0.671 Uiso 1 1 calc R U . . .
C9B C 0.1926(19) 1.1296(13) -0.2367(11) 0.582(16) Uani 1 1 d D U . . .
H9BA H 0.232141 1.143633 -0.247672 0.698 Uiso 1 1 calc R U . . .
H9BB H 0.174295 1.091398 -0.257366 0.698 Uiso 1 1 calc R U . . .
C10B C 0.1381(18) 1.1806(17) -0.2499(15) 0.61(2) Uani 1 1 d D U . . .
H10D H 0.124361 1.189397 -0.288706 0.917 Uiso 1 1 calc R U . . .
H10E H 0.098641 1.166488 -0.239570 0.917 Uiso 1 1 calc R U . . .
H10F H 0.156416 1.218660 -0.229888 0.917 Uiso 1 1 calc R U . . .
C11B C 0.3388(9) 0.7722(8) -0.0896(10) 0.325(8) Uani 1 1 d D U . . .
H11C H 0.351312 0.736168 -0.064790 0.390 Uiso 1 1 calc R U . . .
H11D H 0.304882 0.757896 -0.123174 0.390 Uiso 1 1 calc R U . . .
C12B C 0.4019(9) 0.7959(10) -0.1028(10) 0.399(9) Uani 1 1 d D U . . .
H12C H 0.413016 0.838542 -0.088274 0.479 Uiso 1 1 calc R U . . .
H12D H 0.392743 0.797724 -0.142463 0.479 Uiso 1 1 calc R U . . .
C13B C 0.4626(8) 0.7523(9) -0.0782(12) 0.459(11) Uani 1 1 d D U . . .
H13C H 0.462762 0.740025 -0.041378 0.551 Uiso 1 1 calc R U . . .
H13D H 0.457389 0.713906 -0.100240 0.551 Uiso 1 1 calc R U . . .
C14B C 0.5303(9) 0.7834(11) -0.0753(11) 0.490(12) Uani 1 1 d D U . . .
H14C H 0.523528 0.813319 -0.105446 0.588 Uiso 1 1 calc R U . . .
H14D H 0.562978 0.751299 -0.079121 0.588 Uiso 1 1 calc R U . . .
C15B C 0.5597(14) 0.8180(13) -0.0214(9) 0.491(13) Uani 1 1 d D U . . .
H15C H 0.594632 0.791890 0.003804 0.589 Uiso 1 1 calc R U . . .
H15D H 0.523247 0.826349 -0.004792 0.589 Uiso 1 1 calc R U . . .
C16B C 0.5919(12) 0.8812(10) -0.0323(13) 0.482(17) Uani 1 1 d D U . . .
H16D H 0.610757 0.903560 0.001821 0.722 Uiso 1 1 calc R U . . .
H16E H 0.628147 0.872542 -0.048474 0.722 Uiso 1 1 calc R U . . .
H16F H 0.556970 0.906900 -0.057045 0.722 Uiso 1 1 calc R U . . .
C1C C 0.4479(5) 0.6436(6) 0.2963(5) 0.138(4) Uani 1 1 d D U . . .
H1CA H 0.484712 0.660926 0.326706 0.165 Uiso 1 1 calc R U . . .
H1CB H 0.467607 0.610108 0.279449 0.165 Uiso 1 1 calc R U . . .
C2C C 0.3934(6) 0.6156(6) 0.3182(6) 0.177(5) Uani 1 1 d D U . . .
H2CA H 0.358367 0.595313 0.288313 0.212 Uiso 1 1 calc R U . . .
H2CB H 0.371368 0.649433 0.332703 0.212 Uiso 1 1 calc R U . . .
C3C C 0.4230(8) 0.5675(8) 0.3628(6) 0.241(7) Uani 1 1 d D U . . .
H3CA H 0.458830 0.587674 0.392238 0.289 Uiso 1 1 calc R U . . .
H3CB H 0.386855 0.553403 0.377861 0.289 Uiso 1 1 calc R U . . .
C4C C 0.4531(9) 0.5109(8) 0.3425(8) 0.285(8) Uani 1 1 d D U . . .
H4CA H 0.493534 0.524093 0.332450 0.342 Uiso 1 1 calc R U . . .
H4CB H 0.467858 0.480030 0.372054 0.342 Uiso 1 1 calc R U . . .
C5C C 0.4035(10) 0.4806(11) 0.2947(10) 0.338(9) Uani 1 1 d D U . . .
H5CA H 0.388966 0.510785 0.264655 0.406 Uiso 1 1 calc R U . . .
H5CB H 0.362819 0.466967 0.304381 0.406 Uiso 1 1 calc R U . . .
C6C C 0.4377(12) 0.4234(11) 0.2770(9) 0.345(10) Uani 1 1 d D U . . .
H6CA H 0.408352 0.386197 0.273541 0.414 Uiso 1 1 calc R U . . .
H6CB H 0.444711 0.431643 0.241587 0.414 Uiso 1 1 calc R U . . .
C7C C 0.5049(12) 0.4120(12) 0.3191(13) 0.442(17) Uani 1 1 d D U . . .
H7CA H 0.527250 0.376031 0.308474 0.662 Uiso 1 1 calc R U . . .
H7CB H 0.533749 0.448978 0.322097 0.662 Uiso 1 1 calc R U . . .
H7CC H 0.497510 0.403682 0.353946 0.662 Uiso 1 1 calc R U . . .
C1D C 0.0532(6) 0.6464(6) -0.2959(5) 0.134(4) Uani 1 1 d D U . . .
H1DA H 0.017392 0.665942 -0.325728 0.161 Uiso 1 1 calc R U . . .
H1DB H 0.031809 0.613274 -0.280029 0.161 Uiso 1 1 calc R U . . .
C2D C 0.1060(6) 0.6173(6) -0.3184(6) 0.177(5) Uani 1 1 d D U . . .
H2DA H 0.140751 0.595822 -0.289055 0.213 Uiso 1 1 calc R U . . .
H2DB H 0.128882 0.650427 -0.333030 0.213 Uiso 1 1 calc R U . . .
C3D C 0.0728(8) 0.5701(7) -0.3635(5) 0.223(6) Uani 1 1 d D U . . .
H3DA H 0.043104 0.592702 -0.394943 0.267 Uiso 1 1 calc R U . . .
H3DB H 0.108571 0.548826 -0.375094 0.267 Uiso 1 1 calc R U . . .
C4D C 0.0311(8) 0.5215(7) -0.3445(7) 0.244(7) Uani 1 1 d D U . . .
H4DA H -0.003269 0.542856 -0.331250 0.293 Uiso 1 1 calc R U . . .
H4DB H 0.006863 0.494843 -0.375414 0.293 Uiso 1 1 calc R U . . .
C5D C 0.0750(9) 0.4813(9) -0.3003(8) 0.269(7) Uani 1 1 d D U . . .
H5DA H 0.086702 0.504207 -0.265667 0.323 Uiso 1 1 calc R U . . .
H5DB H 0.117664 0.471101 -0.308378 0.323 Uiso 1 1 calc R U . . .
C6D C 0.0374(10) 0.4207(9) -0.2954(8) 0.268(8) Uani 1 1 d D U . . .
H6DA H -0.010236 0.430568 -0.297998 0.322 Uiso 1 1 calc R U . . .
H6DB H 0.037221 0.392536 -0.325641 0.322 Uiso 1 1 calc R U . . .
C7D C 0.0705(9) 0.3883(8) -0.2427(7) 0.244(8) Uani 1 1 d D U . . .
H7DA H 0.045556 0.349957 -0.240734 0.365 Uiso 1 1 calc R U . . .
H7DB H 0.117461 0.377888 -0.240410 0.365 Uiso 1 1 calc R U . . .
H7DC H 0.070050 0.415883 -0.212793 0.365 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
C1 N2 1.269(16) . ?
C1 C6 1.427(19) . ?
C1 C2 1.431(18) . ?
C2 C3 1.452(19) . ?
C2 N3 1.453(17) . ?
C3 N4 1.312(16) . ?
C3 C4 1.433(18) . ?
C4 N6 1.339(15) . ?
C4 C5 1.407(16) . ?
C5 N5 1.385(15) . ?
C5 C6 1.487(17) . ?
C6 N1 1.309(15) . ?
C7 N5 1.381(14) . ?
C7 C12 1.388(16) . ?
C7 C8 1.451(16) . ?
C8 N6 1.313(14) . ?
C8 C9 1.405(16) . ?
C9 C33 1.355(15) . ?
C9 C10 1.433(15) . ?
C10 N10 1.392(14) . ?
C10 C11 1.418(15) . ?
C11 N7 1.396(14) . ?
C11 C12 1.438(16) . ?
C12 C13 1.449(16) . ?
C13 C14 1.368(15) . ?
C13 S3 1.755(13) . ?
C14 N7 1.372(14) . ?
C14 C15 1.411(16) . ?
C15 C16 1.407(15) . ?
C15 S4 1.757(13) . ?
C16 C17 1.349(15) . ?
C16 S3 1.767(13) . ?
C17 C18 1.367(16) . ?
C17 C1C 1.518(15) . ?
C18 C19 1.375(15) . ?
C18 S4 1.800(13) . ?
C19 C20 1.405(15) . ?
C20 C25 1.480(16) . ?
C20 C21 1.513(16) . ?
C21 C22 1.402(16) . ?
C21 C27 1.478(14) . ?
C22 C23 1.426(17) . ?
C22 C24 1.516(18) . ?
C23 N8 1.129(14) . ?
C24 N9 1.095(16) . ?
C25 O1 1.235(13) . ?
C25 C26 1.429(15) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 F1 1.328(9) . ?
C29 C30 1.3900 . ?
C30 F2 1.316(9) . ?
C30 C31 1.3900 . ?
C32 C34 1.385(15) . ?
C32 C33 1.394(15) . ?
C32 N10 1.439(14) . ?
C33 S5 1.767(13) . ?
C34 C35 1.457(15) . ?
C34 S6 1.659(13) . ?
C35 C36 1.422(15) . ?
C35 S5 1.753(13) . ?
C36 C37 1.414(15) . ?
C36 C1D 1.476(15) . ?
C37 C38 1.372(15) . ?
C37 S6 1.823(12) . ?
C38 C39 1.374(15) . ?
C39 C40 1.441(16) . ?
C39 C41 1.478(17) . ?
C40 C42 1.373(17) . ?
C40 C50 1.437(14) . ?
C41 O2 1.262(14) . ?
C41 C45 1.379(15) . ?
C42 C44 1.299(19) . ?
C42 C43 1.420(18) . ?
C43 N11 1.140(15) . ?
C44 N12 1.181(17) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 F3 1.358(9) . ?
C47 C48 1.3900 . ?
C48 F4 1.302(9) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
N1 S1 1.653(11) . ?
N2 S1 1.633(13) . ?
N3 S2 1.617(13) . ?
N4 S2 1.621(11) . ?
N7 C1A 1.359(13) . ?
N10 C1B 1.512(14) . ?
C1A C2A 1.516(8) . ?
C2A C11A 1.523(9) . ?
C2A C3A 1.539(8) . ?
C3A C4A 1.538(8) . ?
C4A C5A 1.514(8) . ?
C5A C6A 1.536(9) . ?
C6A C7A 1.523(9) . ?
C7A C8A 1.524(10) . ?
C8A C9A 1.527(10) . ?
C9A C10A 1.562(10) . ?
C11A C12A 1.556(10) . ?
C12A C13A 1.536(10) . ?
C13A C14A 1.556(10) . ?
C14A C15A 1.525(10) . ?
C15A C16A 1.557(10) . ?
C1B C2B 1.550(9) . ?
C2B C11B 1.533(10) . ?
C2B C3B 1.551(9) . ?
C3B C4B 1.525(10) . ?
C4B C5B 1.539(10) . ?
C5B C6B 1.554(10) . ?
C6B C7B 1.533(10) . ?
C7B C8B 1.529(10) . ?
C8B C9B 1.559(10) . ?
C9B C10B 1.535(10) . ?
C11B C12B 1.532(9) . ?
C12B C13B 1.542(10) . ?
C13B C14B 1.533(10) . ?
C14B C15B 1.538(10) . ?
C15B C16B 1.574(10) . ?
C1C C2C 1.528(9) . ?
C2C C3C 1.535(10) . ?
C3C C4C 1.527(11) . ?
C4C C5C 1.501(11) . ?
C5C C6C 1.552(12) . ?
C6C C7C 1.508(12) . ?
C1D C2D 1.519(9) . ?
C2D C3D 1.544(10) . ?
C3D C4D 1.525(11) . ?
C4D C5D 1.505(11) . ?
C5D C6D 1.537(12) . ?
C6D C7D 1.504(11) . ?

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
N2 C1 C6 116.1(18) . . ?
N2 C1 C2 126.5(19) . . ?
C6 C1 C2 117.4(17) . . ?
C1 C2 C3 121.8(17) . . ?
C1 C2 N3 127.3(18) . . ?
C3 C2 N3 110.7(16) . . ?
N4 C3 C4 126.4(17) . . ?
N4 C3 C2 112.9(16) . . ?
C4 C3 C2 120.7(17) . . ?
N6 C4 C5 121.9(15) . . ?
N6 C4 C3 119.7(16) . . ?
C5 C4 C3 118.4(17) . . ?
N5 C5 C4 124.1(15) . . ?
N5 C5 C6 115.0(15) . . ?
C4 C5 C6 120.9(16) . . ?
N1 C6 C1 115.7(16) . . ?
N1 C6 C5 123.7(16) . . ?
C1 C6 C5 120.7(16) . . ?
N5 C7 C12 118.5(14) . . ?
N5 C7 C8 124.6(14) . . ?
C12 C7 C8 117.0(15) . . ?
N6 C8 C9 121.4(14) . . ?
N6 C8 C7 119.9(15) . . ?
C9 C8 C7 118.6(14) . . ?
C33 C9 C8 129.0(14) . . ?
C33 C9 C10 108.2(13) . . ?
C8 C9 C10 122.8(13) . . ?
N10 C10 C11 133.5(14) . . ?
N10 C10 C9 107.2(12) . . ?
C11 C10 C9 119.2(14) . . ?
N7 C11 C10 134.8(14) . . ?
N7 C11 C12 108.9(13) . . ?
C10 C11 C12 116.3(14) . . ?
C7 C12 C11 125.6(14) . . ?
C7 C12 C13 130.3(15) . . ?
C11 C12 C13 104.1(13) . . ?
C14 C13 C12 108.7(13) . . ?
C14 C13 S3 115.2(11) . . ?
C12 C13 S3 136.0(12) . . ?
C13 C14 N7 110.1(13) . . ?
C13 C14 C15 109.4(13) . . ?
N7 C14 C15 140.5(14) . . ?
C16 C15 C14 116.1(13) . . ?
C16 C15 S4 110.8(10) . . ?
C14 C15 S4 132.9(11) . . ?
C17 C16 C15 113.6(13) . . ?
C17 C16 S3 137.0(12) . . ?
C15 C16 S3 109.3(10) . . ?
C16 C17 C18 115.8(13) . . ?
C16 C17 C1C 118.0(13) . . ?
C18 C17 C1C 126.1(13) . . ?
C17 C18 C19 124.6(13) . . ?
C17 C18 S4 109.9(11) . . ?
C19 C18 S4 125.3(11) . . ?
C18 C19 C20 134.4(13) . . ?
C19 C20 C25 127.6(13) . . ?
C19 C20 C21 125.4(13) . . ?
C25 C20 C21 107.0(13) . . ?
C22 C21 C27 126.1(13) . . ?
C22 C21 C20 128.4(13) . . ?
C27 C21 C20 105.5(11) . . ?
C21 C22 C23 124.2(14) . . ?
C21 C22 C24 123.1(13) . . ?
C23 C22 C24 111.9(13) . . ?
N8 C23 C22 176.6(17) . . ?
N9 C24 C22 177.8(19) . . ?
O1 C25 C26 125.7(13) . . ?
O1 C25 C20 127.6(14) . . ?
C26 C25 C20 106.7(12) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 112.1(10) . . ?
C31 C26 C25 127.9(10) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C21 108.8(9) . . ?
C28 C27 C21 131.2(9) . . ?
C29 C28 C27 120.0 . . ?
F1 C29 C30 119.9(9) . . ?
F1 C29 C28 120.1(9) . . ?
C30 C29 C28 120.0 . . ?
F2 C30 C29 117.6(9) . . ?
F2 C30 C31 122.3(9) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C34 C32 C33 119.8(14) . . ?
C34 C32 N10 133.6(14) . . ?
C33 C32 N10 106.3(12) . . ?
C9 C33 C32 110.3(13) . . ?
C9 C33 S5 140.0(12) . . ?
C32 C33 S5 109.6(11) . . ?
C32 C34 C35 105.5(12) . . ?
C32 C34 S6 142.4(11) . . ?
C35 C34 S6 111.9(10) . . ?
C36 C35 C34 113.8(12) . . ?
C36 C35 S5 130.3(11) . . ?
C34 C35 S5 115.4(10) . . ?
C37 C36 C35 111.3(12) . . ?
C37 C36 C1D 124.2(13) . . ?
C35 C36 C1D 124.2(13) . . ?
C38 C37 C36 123.6(13) . . ?
C38 C37 S6 126.5(11) . . ?
C36 C37 S6 109.9(10) . . ?
C37 C38 C39 135.1(14) . . ?
C38 C39 C40 129.3(14) . . ?
C38 C39 C41 129.0(13) . . ?
C40 C39 C41 101.6(13) . . ?
C42 C40 C50 124.6(14) . . ?
C42 C40 C39 124.0(14) . . ?
C50 C40 C39 111.3(13) . . ?
O2 C41 C45 126.4(14) . . ?
O2 C41 C39 122.4(14) . . ?
C45 C41 C39 111.0(13) . . ?
C44 C42 C40 128.5(17) . . ?
C44 C42 C43 110.7(16) . . ?
C40 C42 C43 120.7(16) . . ?
N11 C43 C42 176.4(18) . . ?
N12 C44 C42 175.8(19) . . ?
C41 C45 C46 130.5(10) . . ?
C41 C45 C50 109.5(10) . . ?
C46 C45 C50 120.0 . . ?
C45 C46 C47 120.0 . . ?
F3 C47 C48 118.5(9) . . ?
F3 C47 C46 121.4(9) . . ?
C48 C47 C46 120.0 . . ?
F4 C48 C47 117.1(10) . . ?
F4 C48 C49 122.8(10) . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 C40 133.4(10) . . ?
C45 C50 C40 106.5(10) . . ?
C6 N1 S1 102.2(12) . . ?
C1 N2 S1 104.2(13) . . ?
C2 N3 S2 105.7(11) . . ?
C3 N4 S2 110.3(12) . . ?
C7 N5 C5 111.1(12) . . ?
C8 N6 C4 118.3(13) . . ?
C1A N7 C14 115.3(11) . . ?
C1A N7 C11 135.3(12) . . ?
C14 N7 C11 108.2(12) . . ?
C10 N10 C32 107.8(12) . . ?
C10 N10 C1B 137.3(11) . . ?
C32 N10 C1B 112.5(10) . . ?
N2 S1 N1 101.9(7) . . ?
N3 S2 N4 100.2(7) . . ?
C13 S3 C16 89.8(6) . . ?
C15 S4 C18 89.7(6) . . ?
C35 S5 C33 89.5(6) . . ?
C34 S6 C37 92.9(6) . . ?
N7 C1A C2A 122.4(12) . . ?
C1A C2A C11A 108.1(11) . . ?
C1A C2A C3A 112.7(8) . . ?
C11A C2A C3A 118.3(14) . . ?
C4A C3A C2A 111.9(8) . . ?
C5A C4A C3A 111.8(8) . . ?
C4A C5A C6A 111.6(8) . . ?
C7A C6A C5A 110.9(8) . . ?
C6A C7A C8A 111.4(10) . . ?
C7A C8A C9A 113.7(11) . . ?
C8A C9A C10A 109.6(10) . . ?
C2A C11A C12A 108.7(9) . . ?
C13A C12A C11A 110.3(9) . . ?
C12A C13A C14A 109.8(10) . . ?
C15A C14A C13A 110.4(10) . . ?
C14A C15A C16A 110.7(10) . . ?
N10 C1B C2B 115.7(12) . . ?
C11B C2B C1B 109.0(15) . . ?
C11B C2B C3B 132.8(14) . . ?
C1B C2B C3B 108.8(8) . . ?
C4B C3B C2B 111.4(9) . . ?
C3B C4B C5B 114.7(11) . . ?
C4B C5B C6B 110.6(10) . . ?
C7B C6B C5B 110.0(10) . . ?
C8B C7B C6B 112.1(10) . . ?
C7B C8B C9B 109.5(10) . . ?
C10B C9B C8B 111.0(10) . . ?
C12B C11B C2B 111.1(9) . . ?
C11B C12B C13B 110.3(10) . . ?
C14B C13B C12B 111.9(10) . . ?
C13B C14B C15B 111.1(10) . . ?
C14B C15B C16B 108.9(10) . . ?
C17 C1C C2C 112.8(9) . . ?
C1C C2C C3C 111.9(9) . . ?
C4C C3C C2C 112.6(11) . . ?
C5C C4C C3C 112.5(13) . . ?
C4C C5C C6C 109.2(11) . . ?
C7C C6C C5C 108.4(12) . . ?
C36 C1D C2D 112.3(9) . . ?
C1D C2D C3D 110.7(9) . . ?
C4D C3D C2D 111.7(11) . . ?
C5D C4D C3D 111.6(12) . . ?
C4D C5D C6D 110.1(12) . . ?
C7D C6D C5D 111.2(12) . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.083




