# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_quinoline
_database_code_depnum_ccdc_archive 'CCDC 2344086'
loop_
_audit_author_name
_audit_author_address
'Tian-Yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H49 Cu N3 O, C F3 O3 S'
_chemical_formula_sum            'C40 H49 Cu F3 N3 O4 S'
_chemical_formula_weight         788.42
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8148(7)
_cell_length_b                   12.9572(4)
_cell_length_c                   21.4967(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.098(4)
_cell_angle_gamma                90
_cell_volume                     4120.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    295.5(6)
_cell_measurement_theta_max      24.5310
_cell_measurement_theta_min      3.7670
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86033

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      295.5(6)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5489
_reflns_number_total             9533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.021
_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)+(0.0503P)²+2.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1495
_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. Others
 Sof(O5)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(O4)=Sof(H14A)=Sof(H14B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C36(H36), C38(H38)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20),
 C21(H21), C31(H31), C32(H32), C33(H33)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu1 Cu 0.68271(3) 0.75638(3) 0.47100(2) 0.04803(14) Uani 1 1 d . . . . .
N1 N 0.58146(18) 0.7952(2) 0.51578(12) 0.0499(7) Uani 1 1 d . . . . .
N2 N 0.79410(16) 0.71588(18) 0.36944(11) 0.0397(6) Uani 1 1 d . . . . .
C2 C 0.5754(3) 0.7620(3) 0.57334(16) 0.0601(9) Uani 1 1 d . . . . .
H2 H 0.6246 0.7274 0.5922 0.072 Uiso 1 1 calc R U . . .
N3 N 0.83255(16) 0.62938(18) 0.46039(10) 0.0401(6) Uani 1 1 d . . . . .
C3 C 0.4989(3) 0.7762(3) 0.60726(18) 0.0764(12) Uani 1 1 d . . . . .
H3 H 0.4971 0.7511 0.6477 0.092 Uiso 1 1 calc R U . . .
O4 O 0.8720(3) 0.6957(4) 0.2797(2) 0.0662(19) Uani 0.501(6) 1 d . . P A 1
C4 C 0.4274(3) 0.8271(3) 0.5804(2) 0.0767(12) Uani 1 1 d . . . . .
H4 H 0.3759 0.8376 0.6026 0.092 Uiso 1 1 calc R U . . .
O5 O 0.9478(3) 0.5130(4) 0.4691(2) 0.0673(19) Uani 0.499(6) 1 d . . P A 2
C5 C 0.4305(2) 0.8637(3) 0.51980(18) 0.0599(9) Uani 1 1 d . . . . .
C6 C 0.3576(3) 0.9146(3) 0.4870(3) 0.0867(14) Uani 1 1 d . . . . .
H6 H 0.3046 0.9274 0.5070 0.104 Uiso 1 1 calc R U . . .
C7 C 0.3638(3) 0.9445(4) 0.4278(3) 0.0945(15) Uani 1 1 d . . . . .
H7 H 0.3149 0.9769 0.4071 0.113 Uiso 1 1 calc R U . . .
C8 C 0.4412(3) 0.9280(3) 0.3973(2) 0.0832(13) Uani 1 1 d . . . . .
H8 H 0.4442 0.9490 0.3561 0.100 Uiso 1 1 calc R U . . .
C9 C 0.5138(3) 0.8812(3) 0.42678(17) 0.0648(10) Uani 1 1 d . . . . .
H9 H 0.5667 0.8720 0.4060 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5093(2) 0.8468(2) 0.48800(15) 0.0484(8) Uani 1 1 d . . . . .
C11 C 0.77953(18) 0.6989(2) 0.42958(13) 0.0359(6) Uani 1 1 d . . . . .
C12 C 0.8626(2) 0.6660(3) 0.33540(15) 0.0611(10) Uani 1 1 d . . . . .
H12A H 0.8883 0.7163 0.3080 0.073 Uiso 0.499(6) 1 calc R U P A 2
H12B H 0.8342 0.6127 0.3094 0.073 Uiso 0.499(6) 1 calc R U P A 2
C13 C 1.0078(3) 0.7023(3) 0.3946(2) 0.0820(12) Uani 1 1 d . . . . .
H13A H 1.0306 0.7336 0.3581 0.123 Uiso 1 1 calc R U . . .
H13B H 1.0568 0.6718 0.4192 0.123 Uiso 1 1 calc R U . . .
H13C H 0.9790 0.7539 0.4187 0.123 Uiso 1 1 calc R U . . .
C14 C 0.9032(2) 0.5716(3) 0.43279(17) 0.0598(9) Uani 1 1 d . . . . .
H14A H 0.8807 0.5029 0.4230 0.072 Uiso 0.501(6) 1 calc R U P A 1
H14B H 0.9533 0.5643 0.4635 0.072 Uiso 0.501(6) 1 calc R U P A 1
C15 C 0.9383(2) 0.6178(3) 0.37482(15) 0.0543(9) Uani 1 1 d . . . . .
C16 C 0.9837(3) 0.5344(3) 0.3375(2) 0.0903(14) Uani 1 1 d . . . . .
H16A H 0.9401 0.4826 0.3251 0.135 Uiso 1 1 calc R U . . .
H16B H 1.0318 0.5035 0.3628 0.135 Uiso 1 1 calc R U . . .
H16C H 1.0078 0.5647 0.3012 0.135 Uiso 1 1 calc R U . . .
C17 C 0.8120(2) 0.6078(2) 0.52427(13) 0.0447(7) Uani 1 1 d . . . . .
C18 C 0.8453(2) 0.6750(3) 0.57129(15) 0.0562(9) Uani 1 1 d . . . . .
C19 C 0.8209(3) 0.6527(4) 0.63174(17) 0.0770(12) Uani 1 1 d . . . . .
H19 H 0.8404 0.6963 0.6641 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7699(3) 0.5702(4) 0.6445(2) 0.0901(15) Uani 1 1 d . . . . .
H20 H 0.7559 0.5570 0.6854 0.108 Uiso 1 1 calc R U . . .
C21 C 0.7384(3) 0.5056(4) 0.5981(2) 0.0802(12) Uani 1 1 d . . . . .
H21 H 0.7031 0.4492 0.6079 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7581(2) 0.5225(3) 0.53645(16) 0.0565(9) Uani 1 1 d . . . . .
C23 C 0.7205(3) 0.4518(3) 0.48597(19) 0.0701(11) Uani 1 1 d . . . . .
H23 H 0.7394 0.4790 0.4462 0.084 Uiso 1 1 calc R U . . .
C24 C 0.7586(3) 0.3425(3) 0.4930(2) 0.0995(15) Uani 1 1 d . . . . .
H24A H 0.8234 0.3449 0.4935 0.149 Uiso 1 1 calc R U . . .
H24B H 0.7361 0.3009 0.4586 0.149 Uiso 1 1 calc R U . . .
H24C H 0.7401 0.3129 0.5313 0.149 Uiso 1 1 calc R U . . .
C25 C 0.6171(3) 0.4503(4) 0.4829(3) 0.1181(19) Uani 1 1 d . . . . .
H25A H 0.5965 0.4129 0.5180 0.177 Uiso 1 1 calc R U . . .
H25B H 0.5952 0.4174 0.4451 0.177 Uiso 1 1 calc R U . . .
H25C H 0.5948 0.5198 0.4839 0.177 Uiso 1 1 calc R U . . .
C26 C 0.9046(3) 0.7669(3) 0.5594(2) 0.0736(11) Uani 1 1 d . . . . .
H26 H 0.9058 0.7756 0.5142 0.088 Uiso 1 1 calc R U . . .
C27 C 0.8690(4) 0.8671(4) 0.5859(3) 0.1159(19) Uani 1 1 d . . . . .
H27A H 0.8063 0.8751 0.5730 0.174 Uiso 1 1 calc R U . . .
H27B H 0.9028 0.9242 0.5709 0.174 Uiso 1 1 calc R U . . .
H27C H 0.8754 0.8650 0.6306 0.174 Uiso 1 1 calc R U . . .
C28 C 1.0014(3) 0.7468(4) 0.5842(3) 0.122(2) Uani 1 1 d . . . . .
H28A H 1.0023 0.7363 0.6285 0.183 Uiso 1 1 calc R U . . .
H28B H 1.0386 0.8050 0.5752 0.183 Uiso 1 1 calc R U . . .
H28C H 1.0243 0.6863 0.5646 0.183 Uiso 1 1 calc R U . . .
C29 C 0.7337(2) 0.7885(2) 0.33661(13) 0.0420(7) Uani 1 1 d . . . . .
C30 C 0.6522(2) 0.7520(3) 0.30992(14) 0.0506(8) Uani 1 1 d . . . . .
C31 C 0.5940(2) 0.8244(3) 0.28116(15) 0.0611(10) Uani 1 1 d . . . . .
H31 H 0.5392 0.8030 0.2624 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6168(3) 0.9261(3) 0.28034(16) 0.0668(11) Uani 1 1 d . . . . .
H32 H 0.5762 0.9734 0.2621 0.080 Uiso 1 1 calc R U . . .
C33 C 0.6985(3) 0.9609(3) 0.30591(16) 0.0589(9) Uani 1 1 d . . . . .
H33 H 0.7127 1.0307 0.3042 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7597(2) 0.8921(2) 0.33423(14) 0.0460(8) Uani 1 1 d . . . . .
C35 C 0.9040(3) 0.9835(4) 0.3123(2) 0.1028(16) Uani 1 1 d . . . . .
H35A H 0.9113 0.9380 0.2777 0.154 Uiso 1 1 calc R U . . .
H35B H 0.9624 1.0021 0.3304 0.154 Uiso 1 1 calc R U . . .
H35C H 0.8725 1.0446 0.2981 0.154 Uiso 1 1 calc R U . . .
C36 C 0.8499(2) 0.9291(2) 0.36093(16) 0.0551(9) Uani 1 1 d . . . . .
H36 H 0.8844 0.8680 0.3747 0.066 Uiso 1 1 calc R U . . .
C37 C 0.8406(3) 0.9970(3) 0.4174(2) 0.0887(13) Uani 1 1 d . . . . .
H37A H 0.8110 1.0602 0.4049 0.133 Uiso 1 1 calc R U . . .
H37B H 0.8995 1.0122 0.4360 0.133 Uiso 1 1 calc R U . . .
H37C H 0.8055 0.9619 0.4470 0.133 Uiso 1 1 calc R U . . .
C38 C 0.6253(3) 0.6387(3) 0.31049(18) 0.0684(11) Uani 1 1 d . . . . .
H38 H 0.6712 0.6020 0.3365 0.082 Uiso 1 1 calc R U . . .
C39 C 0.5345(4) 0.6212(4) 0.3388(3) 0.1148(18) Uani 1 1 d . . . . .
H39A H 0.5361 0.6497 0.3801 0.172 Uiso 1 1 calc R U . . .
H39B H 0.5225 0.5485 0.3408 0.172 Uiso 1 1 calc R U . . .
H39C H 0.4876 0.6542 0.3135 0.172 Uiso 1 1 calc R U . . .
C40 C 0.6253(4) 0.5925(4) 0.2452(2) 0.120(2) Uani 1 1 d . . . . .
H40A H 0.5786 0.6243 0.2191 0.180 Uiso 1 1 calc R U . . .
H40B H 0.6143 0.5196 0.2474 0.180 Uiso 1 1 calc R U . . .
H40C H 0.6829 0.6044 0.2281 0.180 Uiso 1 1 calc R U . . .
S1 S 0.27466(9) 0.68478(9) 0.69942(6) 0.0827(3) Uani 1 1 d . . . . .
F01C F 0.2334(4) 0.7830(4) 0.7985(2) 0.228(3) Uani 1 1 d . . . . .
O1 O 0.2381(3) 0.5913(2) 0.67350(16) 0.1134(12) Uani 1 1 d . . . . .
C1 C 0.2143(5) 0.6997(6) 0.7681(3) 0.123(2) Uani 1 1 d . . . . .
O2 O 0.2507(3) 0.7754(2) 0.66458(17) 0.1173(13) Uani 1 1 d . . . . .
O3 O 0.3658(3) 0.6763(4) 0.7221(2) 0.1471(16) Uani 1 1 d . . . . .
F014 F 0.1246(3) 0.7092(4) 0.7533(2) 0.1758(17) Uani 1 1 d . . . . .
F016 F 0.2222(3) 0.6218(4) 0.80509(18) 0.204(2) Uani 1 1 d . . . . .


_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
Cu1 N1 1.894(3) . ?
Cu1 C11 1.882(3) . ?
N1 C2 1.318(4) . ?
N1 C10 1.371(4) . ?
N2 C11 1.340(3) . ?
N2 C12 1.437(4) . ?
N2 C29 1.455(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(5) . ?
N3 C11 1.346(3) . ?
N3 C14 1.441(4) . ?
N3 C17 1.450(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(6) . ?
O4 C12 1.273(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
O5 C14 1.252(5) . ?
C5 C6 1.419(6) . ?
C5 C10 1.401(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.340(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C15 1.504(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C15 1.546(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.501(5) . ?
C15 C16 1.524(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.403(4) . ?
C17 C22 1.397(5) . ?
C18 C19 1.398(5) . ?
C18 C26 1.511(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.346(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(5) . ?
C22 C23 1.503(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.529(5) . ?
C23 C25 1.530(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.523(6) . ?
C26 C28 1.526(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.392(4) . ?
C29 C34 1.398(4) . ?
C30 C31 1.395(4) . ?
C30 C38 1.521(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.361(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 C36 1.505(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.524(5) . ?
C36 H36 0.9800 . ?
C36 C37 1.511(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38 0.9800 . ?
C38 C39 1.523(6) . ?
C38 C40 1.526(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
S1 O1 1.427(3) . ?
S1 C1 1.778(6) . ?
S1 O2 1.427(3) . ?
S1 O3 1.415(4) . ?
F01C C1 1.286(7) . ?
C1 F014 1.355(7) . ?
C1 F016 1.286(7) . ?

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
C11 Cu1 N1 172.06(12) . . ?
C2 N1 Cu1 119.1(2) . . ?
C2 N1 C10 118.5(3) . . ?
C10 N1 Cu1 121.9(2) . . ?
C11 N2 C12 124.9(2) . . ?
C11 N2 C29 116.6(2) . . ?
C12 N2 C29 118.5(2) . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.1(4) . . ?
C3 C2 H2 118.4 . . ?
C11 N3 C14 124.3(2) . . ?
C11 N3 C17 116.6(2) . . ?
C14 N3 C17 119.0(2) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 124.1(4) . . ?
C4 C5 C10 118.3(4) . . ?
C10 C5 C6 117.5(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
N1 C10 C5 121.0(3) . . ?
N1 C10 C9 119.4(3) . . ?
C9 C10 C5 119.7(3) . . ?
N2 C11 Cu1 123.9(2) . . ?
N2 C11 N3 117.7(2) . . ?
N3 C11 Cu1 118.1(2) . . ?
N2 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
N2 C12 C15 115.2(3) . . ?
O4 C12 N2 117.3(3) . . ?
O4 C12 C15 122.7(4) . . ?
H12A C12 H12B 107.5 . . ?
C15 C12 H12A 108.5 . . ?
C15 C12 H12B 108.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
N3 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
N3 C14 C15 115.2(3) . . ?
O5 C14 N3 115.4(4) . . ?
O5 C14 C15 124.4(4) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C12 C15 C13 109.0(3) . . ?
C12 C15 C16 109.5(3) . . ?
C14 C15 C12 110.6(3) . . ?
C14 C15 C13 108.1(3) . . ?
C14 C15 C16 109.7(3) . . ?
C16 C15 C13 109.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 118.6(3) . . ?
C22 C17 N3 118.8(3) . . ?
C22 C17 C18 122.6(3) . . ?
C17 C18 C26 123.5(3) . . ?
C19 C18 C17 116.3(4) . . ?
C19 C18 C26 120.1(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C23 122.7(3) . . ?
C21 C22 C17 117.0(4) . . ?
C21 C22 C23 120.3(4) . . ?
C22 C23 H23 107.4 . . ?
C22 C23 C24 111.9(3) . . ?
C22 C23 C25 111.6(4) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 110.8(4) . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 107.5 . . ?
C18 C26 C27 113.1(4) . . ?
C18 C26 C28 110.5(3) . . ?
C27 C26 H26 107.5 . . ?
C27 C26 C28 110.7(4) . . ?
C28 C26 H26 107.5 . . ?
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 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 118.5(3) . . ?
C30 C29 C34 123.1(3) . . ?
C34 C29 N2 118.4(3) . . ?
C29 C30 C31 117.1(3) . . ?
C29 C30 C38 123.1(3) . . ?
C31 C30 C38 119.8(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C36 122.2(3) . . ?
C33 C34 C29 117.3(3) . . ?
C33 C34 C36 120.6(3) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C34 C36 C35 112.0(3) . . ?
C34 C36 H36 107.2 . . ?
C34 C36 C37 112.0(3) . . ?
C35 C36 H36 107.2 . . ?
C37 C36 C35 110.8(3) . . ?
C37 C36 H36 107.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38 107.4 . . ?
C30 C38 C39 112.6(3) . . ?
C30 C38 C40 111.0(4) . . ?
C39 C38 H38 107.4 . . ?
C39 C38 C40 110.7(4) . . ?
C40 C38 H38 107.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 S1 C1 102.7(3) . . ?
O2 S1 O1 114.5(2) . . ?
O2 S1 C1 103.0(3) . . ?
O3 S1 O1 113.8(3) . . ?
O3 S1 C1 103.6(3) . . ?
O3 S1 O2 116.8(3) . . ?
F01C C1 S1 114.0(6) . . ?
F01C C1 F014 103.3(6) . . ?
F014 C1 S1 110.2(4) . . ?
F016 C1 S1 113.3(5) . . ?
F016 C1 F01C 109.6(6) . . ?
F016 C1 F014 105.8(7) . . ?

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
Cu1 N1 C2 C3 -172.2(3) . . . . ?
Cu1 N1 C10 C5 172.1(2) . . . . ?
Cu1 N1 C10 C9 -6.6(4) . . . . ?
N1 C2 C3 C4 -0.5(6) . . . . ?
N2 C12 C15 C13 -82.0(4) . . . . ?
N2 C12 C15 C14 36.7(4) . . . . ?
N2 C12 C15 C16 157.7(3) . . . . ?
N2 C29 C30 C31 177.2(3) . . . . ?
N2 C29 C30 C38 -3.3(5) . . . . ?
N2 C29 C34 C33 -176.2(3) . . . . ?
N2 C29 C34 C36 3.9(4) . . . . ?
C2 N1 C10 C5 -0.3(5) . . . . ?
C2 N1 C10 C9 -179.0(3) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
N3 C14 C15 C12 -37.7(4) . . . . ?
N3 C14 C15 C13 81.6(4) . . . . ?
N3 C14 C15 C16 -158.6(3) . . . . ?
N3 C17 C18 C19 177.8(3) . . . . ?
N3 C17 C18 C26 -2.3(5) . . . . ?
N3 C17 C22 C21 -178.8(3) . . . . ?
N3 C17 C22 C23 0.0(5) . . . . ?
C3 C4 C5 C6 177.6(4) . . . . ?
C3 C4 C5 C10 -0.3(6) . . . . ?
O4 C12 C15 C13 72.7(5) . . . . ?
O4 C12 C15 C14 -168.6(4) . . . . ?
O4 C12 C15 C16 -47.6(6) . . . . ?
C4 C5 C6 C7 -177.4(4) . . . . ?
C4 C5 C10 N1 0.2(5) . . . . ?
C4 C5 C10 C9 178.9(3) . . . . ?
O5 C14 C15 C12 168.4(4) . . . . ?
O5 C14 C15 C13 -72.3(5) . . . . ?
O5 C14 C15 C16 47.5(6) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C5 C10 N1 -177.8(3) . . . . ?
C6 C5 C10 C9 0.9(5) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C9 C10 N1 176.7(3) . . . . ?
C8 C9 C10 C5 -2.0(5) . . . . ?
C10 N1 C2 C3 0.4(5) . . . . ?
C10 C5 C6 C7 0.5(6) . . . . ?
C11 N2 C12 O4 -175.2(4) . . . . ?
C11 N2 C12 C15 -19.1(5) . . . . ?
C11 N2 C29 C30 -86.1(3) . . . . ?
C11 N2 C29 C34 92.8(3) . . . . ?
C11 N3 C14 O5 177.5(4) . . . . ?
C11 N3 C14 C15 21.2(5) . . . . ?
C11 N3 C17 C18 -82.6(3) . . . . ?
C11 N3 C17 C22 96.0(3) . . . . ?
C12 N2 C11 Cu1 -174.3(3) . . . . ?
C12 N2 C11 N3 -0.5(4) . . . . ?
C12 N2 C29 C30 92.3(4) . . . . ?
C12 N2 C29 C34 -88.8(4) . . . . ?
C14 N3 C11 Cu1 173.6(2) . . . . ?
C14 N3 C11 N2 -0.6(4) . . . . ?
C14 N3 C17 C18 101.4(3) . . . . ?
C14 N3 C17 C22 -80.0(4) . . . . ?
C17 N3 C11 Cu1 -2.3(3) . . . . ?
C17 N3 C11 N2 -176.4(3) . . . . ?
C17 N3 C14 O5 -6.7(5) . . . . ?
C17 N3 C14 C15 -163.0(3) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C17 C18 C26 C27 127.4(4) . . . . ?
C17 C18 C26 C28 -107.9(4) . . . . ?
C17 C22 C23 C24 115.8(4) . . . . ?
C17 C22 C23 C25 -119.4(4) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
C18 C17 C22 C23 178.6(3) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C18 C26 C27 -52.7(5) . . . . ?
C19 C18 C26 C28 72.0(5) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C17 0.5(6) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 -65.5(5) . . . . ?
C21 C22 C23 C25 59.4(5) . . . . ?
C22 C17 C18 C19 -0.7(5) . . . . ?
C22 C17 C18 C26 179.2(3) . . . . ?
C26 C18 C19 C20 -178.4(4) . . . . ?
C29 N2 C11 Cu1 4.0(4) . . . . ?
C29 N2 C11 N3 177.8(2) . . . . ?
C29 N2 C12 O4 6.5(5) . . . . ?
C29 N2 C12 C15 162.6(3) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C29 C30 C38 C39 124.8(4) . . . . ?
C29 C30 C38 C40 -110.5(4) . . . . ?
C29 C34 C36 C35 122.8(4) . . . . ?
C29 C34 C36 C37 -112.0(4) . . . . ?
C30 C29 C34 C33 2.7(4) . . . . ?
C30 C29 C34 C36 -177.2(3) . . . . ?
C30 C31 C32 C33 2.0(6) . . . . ?
C31 C30 C38 C39 -55.8(5) . . . . ?
C31 C30 C38 C40 69.0(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C29 -1.4(5) . . . . ?
C32 C33 C34 C36 178.6(3) . . . . ?
C33 C34 C36 C35 -57.1(4) . . . . ?
C33 C34 C36 C37 68.1(4) . . . . ?
C34 C29 C30 C31 -1.7(5) . . . . ?
C34 C29 C30 C38 177.8(3) . . . . ?
C38 C30 C31 C32 179.8(3) . . . . ?
O1 S1 C1 F01C -177.1(5) . . . . ?
O1 S1 C1 F014 -61.5(5) . . . . ?
O1 S1 C1 F016 56.7(6) . . . . ?
O2 S1 C1 F01C -57.9(6) . . . . ?
O2 S1 C1 F014 57.7(6) . . . . ?
O2 S1 C1 F016 175.9(6) . . . . ?
O3 S1 C1 F01C 64.2(6) . . . . ?
O3 S1 C1 F014 179.8(5) . . . . ?
O3 S1 C1 F016 -61.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acridine
_database_code_depnum_ccdc_archive 'CCDC 2344090'
loop_
_audit_author_name
_audit_author_address
'Tian-Yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H51 Cu N3 O, C F3 O3 S'
_chemical_formula_sum            'C44 H51 Cu F3 N3 O4 S'
_chemical_formula_weight         838.47
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6647(8)
_cell_length_b                   20.3416(7)
_cell_length_c                   15.7415(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.666(4)
_cell_angle_gamma                90
_cell_volume                     4690.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5230
_cell_measurement_temperature    295.9(6)
_cell_measurement_theta_max      23.6710
_cell_measurement_theta_min      3.5550
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         3.511
_diffrn_ambient_temperature      295.9(6)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5766
_reflns_number_total             10864
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.026
_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)+(0.1373P)²+2.5039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2745
_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.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00U(H00U), C014(H014)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C013(H013)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C016(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L), C01A(H01M,H01N,H01O), C01C(H01P,H01Q,H01R), C01E(H01S,H01T,H01U),
 C01J(H01V,H01W,H01X), C01K(H01Y,H,HA), C01N(H01Z,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.24989(4) 0.51794(2) 0.56873(3) 0.0493(2) Uani 1 1 d . . . . .
S002 S 0.1828(2) 0.37572(13) 1.04339(17) 0.1525(11) Uani 1 1 d . . . . .
N003 N 0.2734(2) 0.48927(16) 0.7450(2) 0.0455(8) Uani 1 1 d . . . . .
N004 N 0.2377(2) 0.59713(15) 0.7185(2) 0.0459(8) Uani 1 1 d . . . . .
N005 N 0.2467(2) 0.49771(19) 0.4499(2) 0.0500(9) Uani 1 1 d . . . . .
C006 C 0.2542(3) 0.53501(19) 0.6872(3) 0.0416(9) Uani 1 1 d . . . . .
O007 O 0.2208(3) 0.67105(17) 0.8247(2) 0.0903(13) Uani 1 1 d . . . . .
C008 C 0.2993(3) 0.4238(2) 0.7170(3) 0.0482(10) Uani 1 1 d . . . . .
C009 C 0.2308(3) 0.5456(3) 0.3897(3) 0.0560(11) Uani 1 1 d . . . . .
C00A C 0.2312(4) 0.3747(2) 0.7136(3) 0.0569(12) Uani 1 1 d . . . . .
C00B C 0.2183(3) 0.64889(19) 0.6566(3) 0.0534(11) Uani 1 1 d . . . . .
C00C C 0.2599(3) 0.4349(2) 0.4235(3) 0.0512(11) Uani 1 1 d . . . . .
C00D C 0.2851(4) 0.3038(3) 0.3730(4) 0.0826(17) Uani 1 1 d . . . . .
H00D H 0.2943 0.2603 0.3573 0.099 Uiso 1 1 calc R U . . .
C00E C 0.2767(4) 0.3844(2) 0.4837(3) 0.0610(12) Uani 1 1 d . . . . .
H00E H 0.2811 0.3947 0.5413 0.073 Uiso 1 1 calc R U . . .
C00F C 0.2205(4) 0.6115(3) 0.4145(4) 0.0774(16) Uani 1 1 d . . . . .
H00F H 0.2235 0.6221 0.4721 0.093 Uiso 1 1 calc R U . . .
C00G C 0.2310(4) 0.6142(2) 0.8060(3) 0.0621(13) Uani 1 1 d . . . . .
C00H C 0.3894(4) 0.4114(2) 0.7002(3) 0.0600(12) Uani 1 1 d . . . . .
C00I C 0.2876(4) 0.5020(2) 0.8369(3) 0.0592(12) Uani 1 1 d . . . . .
H00A H 0.3513 0.5126 0.8493 0.071 Uiso 1 1 calc R U . . .
H00B H 0.2737 0.4625 0.8681 0.071 Uiso 1 1 calc R U . . .
C00J C 0.2566(3) 0.4172(3) 0.3366(3) 0.0631(13) Uani 1 1 d . . . . .
C00K C 0.1279(3) 0.6583(2) 0.6276(3) 0.0604(12) Uani 1 1 d . . . . .
C00L C 0.2597(5) 0.3113(2) 0.6892(3) 0.0772(17) Uani 1 1 d . . . . .
H00L H 0.2169 0.2777 0.6836 0.093 Uiso 1 1 calc R U . . .
C00M C 0.2706(4) 0.3497(3) 0.3140(4) 0.0800(17) Uani 1 1 d . . . . .
H00M H 0.2694 0.3379 0.2569 0.096 Uiso 1 1 calc R U . . .
C00N C 0.2864(4) 0.3213(3) 0.4589(4) 0.0791(16) Uani 1 1 d . . . . .
H00N H 0.2941 0.2887 0.5001 0.095 Uiso 1 1 calc R U . . .
C00O C 0.4121(5) 0.3479(3) 0.6783(4) 0.0817(17) Uani 1 1 d . . . . .
H00O H 0.4721 0.3383 0.6663 0.098 Uiso 1 1 calc R U . . .
C00P C 0.2240(4) 0.5303(3) 0.3009(3) 0.0666(14) Uani 1 1 d . . . . .
C00Q C 0.0511(4) 0.6154(3) 0.6546(4) 0.0731(15) Uani 1 1 d . . . . .
H00Q H 0.0773 0.5810 0.6920 0.088 Uiso 1 1 calc R U . . .
C00R C 0.2289(4) 0.5578(3) 0.8670(3) 0.0695(15) Uani 1 1 d . . . . .
C00S C 0.4631(4) 0.4631(3) 0.7037(4) 0.0779(15) Uani 1 1 d . . . . .
H00S H 0.4349 0.5049 0.7188 0.094 Uiso 1 1 calc R U . . .
C00T C 0.2064(5) 0.6598(3) 0.3562(4) 0.0933(19) Uani 1 1 d . . . . .
H00T H 0.2016 0.7033 0.3739 0.112 Uiso 1 1 calc R U . . .
C00U C 0.1330(4) 0.3889(3) 0.7297(4) 0.0762(15) Uani 1 1 d . . . . .
H00U H 0.1307 0.4289 0.7641 0.091 Uiso 1 1 calc R U . . .
C00V C 0.3477(5) 0.2985(3) 0.6738(4) 0.087(2) Uani 1 1 d . . . . .
H00V H 0.3651 0.2560 0.6601 0.104 Uiso 1 1 calc R U . . .
C00W C 0.2909(4) 0.6878(2) 0.6315(4) 0.0734(15) Uani 1 1 d . . . . .
C00X C 0.2076(5) 0.5824(4) 0.2432(4) 0.100(2) Uani 1 1 d . . . . .
H00X H 0.2026 0.5733 0.1853 0.120 Uiso 1 1 calc R U . . .
C00Y C 0.1989(5) 0.6447(4) 0.2697(5) 0.103(2) Uani 1 1 d . . . . .
H00Y H 0.1877 0.6780 0.2301 0.124 Uiso 1 1 calc R U . . .
C00Z C 0.2662(6) 0.7395(3) 0.5744(4) 0.096(2) Uani 1 1 d . . . . .
H00Z H 0.3116 0.7673 0.5561 0.115 Uiso 1 1 calc R U . . .
C010 C 0.1129(5) 0.7100(3) 0.5713(4) 0.0895(19) Uani 1 1 d . . . . .
H010 H 0.0536 0.7175 0.5501 0.107 Uiso 1 1 calc R U . . .
C011 C 0.2386(4) 0.4656(3) 0.2779(3) 0.0813(17) Uani 1 1 d . . . . .
H011 H 0.2362 0.4547 0.2205 0.098 Uiso 1 1 calc R U . . .
C012 C 0.2651(6) 0.5788(3) 0.9543(4) 0.109(3) Uani 1 1 d . . . . .
H01A H 0.3227 0.6006 0.9496 0.164 Uiso 1 1 calc R U . . .
H01B H 0.2731 0.5407 0.9900 0.164 Uiso 1 1 calc R U . . .
H01C H 0.2225 0.6083 0.9788 0.164 Uiso 1 1 calc R U . . .
C013 C 0.1790(6) 0.7497(3) 0.5457(5) 0.099(2) Uani 1 1 d . . . . .
H013 H 0.1651 0.7841 0.5084 0.119 Uiso 1 1 calc R U . . .
C014 C 0.3869(4) 0.6769(3) 0.6619(5) 0.0923(19) Uani 1 1 d . . . . .
H014 H 0.3869 0.6412 0.7037 0.111 Uiso 1 1 calc R U . . .
F015 F 0.0402(7) 0.3135(5) 1.0935(6) 0.245(4) Uani 1 1 d . . . . .
C016 C -0.0139(6) 0.6552(5) 0.7053(6) 0.138(3) Uani 1 1 d . . . . .
H01D H 0.0187 0.6744 0.7534 0.207 Uiso 1 1 calc R U . . .
H01E H -0.0613 0.6271 0.7247 0.207 Uiso 1 1 calc R U . . .
H01F H -0.0404 0.6894 0.6702 0.207 Uiso 1 1 calc R U . . .
C018 C -0.0010(5) 0.5815(4) 0.5801(5) 0.111(2) Uani 1 1 d . . . . .
H01G H -0.0327 0.6139 0.5457 0.167 Uiso 1 1 calc R U . . .
H01H H -0.0442 0.5510 0.6016 0.167 Uiso 1 1 calc R U . . .
H01I H 0.0413 0.5583 0.5463 0.167 Uiso 1 1 calc R U . . .
C019 C 0.5046(5) 0.4721(4) 0.6184(5) 0.117(3) Uani 1 1 d . . . . .
H01J H 0.5370 0.4329 0.6040 0.176 Uiso 1 1 calc R U . . .
H01K H 0.5462 0.5086 0.6212 0.176 Uiso 1 1 calc R U . . .
H01L H 0.4571 0.4805 0.5758 0.176 Uiso 1 1 calc R U . . .
C01A C 0.0764(5) 0.4003(5) 0.6482(5) 0.129(3) Uani 1 1 d . . . . .
H01M H 0.1038 0.4345 0.6160 0.194 Uiso 1 1 calc R U . . .
H01N H 0.0158 0.4133 0.6617 0.194 Uiso 1 1 calc R U . . .
H01O H 0.0737 0.3605 0.6154 0.194 Uiso 1 1 calc R U . . .
F01B F 0.1016(5) 0.2741(3) 0.9955(5) 0.196(3) Uani 1 1 d . . . . .
C01C C 0.1289(5) 0.5365(3) 0.8711(4) 0.092(2) Uani 1 1 d . . . . .
H01P H 0.0937 0.5719 0.8930 0.139 Uiso 1 1 calc R U . . .
H01Q H 0.1251 0.4990 0.9078 0.139 Uiso 1 1 calc R U . . .
H01R H 0.1054 0.5251 0.8151 0.139 Uiso 1 1 calc R U . . .
O01D O 0.2191(6) 0.3788(4) 0.9580(4) 0.192(4) Uani 1 1 d . . . . .
C01E C 0.5365(5) 0.4473(5) 0.7723(5) 0.125(3) Uani 1 1 d . . . . .
H01S H 0.5081 0.4339 0.8233 0.188 Uiso 1 1 calc R U . . .
H01T H 0.5732 0.4856 0.7838 0.188 Uiso 1 1 calc R U . . .
H01U H 0.5744 0.4123 0.7531 0.188 Uiso 1 1 calc R U . . .
O01F O 0.2388(6) 0.3360(4) 1.1009(4) 0.200(4) Uani 1 1 d . . . . .
F01G F 0.0203(5) 0.3656(5) 0.9772(6) 0.240(4) Uani 1 1 d . . . . .
C01H C 0.0807(9) 0.3236(6) 1.0342(7) 0.153(4) Uani 1 1 d . . . . .
O01I O 0.1291(8) 0.4370(3) 1.0808(4) 0.212(4) Uani 1 1 d . . . . .
C01J C 0.4267(6) 0.7374(5) 0.7069(6) 0.155(4) Uani 1 1 d . . . . .
H01V H 0.4199 0.7749 0.6700 0.233 Uiso 1 1 calc R U . . .
H01W H 0.4904 0.7303 0.7210 0.233 Uiso 1 1 calc R U . . .
H01X H 0.3951 0.7452 0.7580 0.233 Uiso 1 1 calc R U . . .
C01K C 0.0881(6) 0.3335(5) 0.7783(6) 0.152(4) Uani 1 1 d . . . . .
H01Y H 0.0775 0.2965 0.7412 0.227 Uiso 1 1 calc R U . . .
H H 0.0310 0.3486 0.7985 0.227 Uiso 1 1 calc R U . . .
HA H 0.1276 0.3205 0.8257 0.227 Uiso 1 1 calc R U . . .
C01N C 0.4467(6) 0.6547(5) 0.5892(6) 0.140(3) Uani 1 1 d . . . . .
H01Z H 0.4260 0.6126 0.5683 0.210 Uiso 1 1 calc R U . . .
HB H 0.5091 0.6512 0.6101 0.210 Uiso 1 1 calc R U . . .
HC H 0.4423 0.6863 0.5439 0.210 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
Cu01 N005 1.914(4) . ?
Cu01 C006 1.895(4) . ?
S002 O01D 1.470(8) . ?
S002 O01F 1.442(6) . ?
S002 C01H 1.835(13) . ?
S002 O01I 1.602(8) . ?
N003 C006 1.322(5) . ?
N003 C008 1.458(5) . ?
N003 C00I 1.475(6) . ?
N004 C006 1.382(5) . ?
N004 C00B 1.454(5) . ?
N004 C00G 1.427(6) . ?
N005 C009 1.372(6) . ?
N005 C00C 1.359(6) . ?
O007 C00G 1.206(5) . ?
C008 C00A 1.412(7) . ?
C008 C00H 1.383(7) . ?
C009 C00F 1.406(8) . ?
C009 C00P 1.430(7) . ?
C00A C00L 1.416(7) . ?
C00A C00U 1.501(8) . ?
C00B C00K 1.395(7) . ?
C00B C00W 1.399(7) . ?
C00C C00E 1.412(6) . ?
C00C C00J 1.414(6) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.327(8) . ?
C00D C00N 1.398(8) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.350(7) . ?
C00F H00F 0.9300 . ?
C00F C00T 1.354(8) . ?
C00G C00R 1.497(7) . ?
C00H C00O 1.380(7) . ?
C00H C00S 1.509(8) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C00R 1.513(7) . ?
C00J C00M 1.436(8) . ?
C00J C011 1.367(8) . ?
C00K C00Q 1.503(7) . ?
C00K C010 1.387(7) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.349(9) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00V 1.379(9) . ?
C00P C00X 1.408(8) . ?
C00P C011 1.385(8) . ?
C00Q H00Q 0.9800 . ?
C00Q C016 1.507(9) . ?
C00Q C018 1.534(9) . ?
C00R C012 1.512(8) . ?
C00R C01C 1.533(9) . ?
C00S H00S 0.9800 . ?
C00S C019 1.510(9) . ?
C00S C01E 1.523(9) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.396(10) . ?
C00U H00U 0.9800 . ?
C00U C01A 1.512(9) . ?
C00U C01K 1.528(9) . ?
C00V H00V 0.9300 . ?
C00W C00Z 1.419(8) . ?
C00W C014 1.481(8) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.342(10) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.352(9) . ?
C010 H010 0.9300 . ?
C010 C013 1.337(9) . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C013 H013 0.9300 . ?
C014 H014 0.9800 . ?
C014 C01J 1.523(10) . ?
C014 C01N 1.542(10) . ?
F015 C01H 1.148(13) . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 H01J 0.9600 . ?
C019 H01K 0.9600 . ?
C019 H01L 0.9600 . ?
C01A H01M 0.9600 . ?
C01A H01N 0.9600 . ?
C01A H01O 0.9600 . ?
F01B C01H 1.222(10) . ?
C01C H01P 0.9600 . ?
C01C H01Q 0.9600 . ?
C01C H01R 0.9600 . ?
C01E H01S 0.9600 . ?
C01E H01T 0.9600 . ?
C01E H01U 0.9600 . ?
F01G C01H 1.498(14) . ?
C01J H01V 0.9600 . ?
C01J H01W 0.9600 . ?
C01J H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01K HA 0.9600 . ?
C01N H01Z 0.9600 . ?
C01N HB 0.9600 . ?
C01N HC 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
C006 Cu01 N005 178.08(16) . . ?
O01D S002 C01H 106.3(5) . . ?
O01D S002 O01I 120.5(5) . . ?
O01F S002 O01D 112.2(6) . . ?
O01F S002 C01H 99.5(6) . . ?
O01F S002 O01I 118.8(5) . . ?
O01I S002 C01H 93.8(5) . . ?
C006 N003 C008 119.0(4) . . ?
C006 N003 C00I 124.5(3) . . ?
C008 N003 C00I 115.5(3) . . ?
C006 N004 C00B 117.1(3) . . ?
C006 N004 C00G 125.9(3) . . ?
C00G N004 C00B 116.8(3) . . ?
C009 N005 Cu01 121.2(3) . . ?
C00C N005 Cu01 120.2(3) . . ?
C00C N005 C009 118.6(4) . . ?
N003 C006 Cu01 123.0(3) . . ?
N003 C006 N004 115.7(4) . . ?
N004 C006 Cu01 121.3(3) . . ?
C00A C008 N003 117.6(4) . . ?
C00H C008 N003 119.4(4) . . ?
C00H C008 C00A 122.9(4) . . ?
N005 C009 C00F 120.2(5) . . ?
N005 C009 C00P 121.4(5) . . ?
C00F C009 C00P 118.4(5) . . ?
C008 C00A C00L 116.0(5) . . ?
C008 C00A C00U 122.7(4) . . ?
C00L C00A C00U 121.2(5) . . ?
C00K C00B N004 118.1(4) . . ?
C00K C00B C00W 123.7(4) . . ?
C00W C00B N004 118.1(4) . . ?
N005 C00C C00E 120.2(4) . . ?
N005 C00C C00J 122.4(4) . . ?
C00E C00C C00J 117.4(4) . . ?
C00M C00D H00D 120.2 . . ?
C00M C00D C00N 119.5(5) . . ?
C00N C00D H00D 120.2 . . ?
C00C C00E H00E 119.5 . . ?
C00N C00E C00C 121.1(5) . . ?
C00N C00E H00E 119.5 . . ?
C009 C00F H00F 119.4 . . ?
C00T C00F C009 121.2(6) . . ?
C00T C00F H00F 119.4 . . ?
N004 C00G C00R 116.0(4) . . ?
O007 C00G N004 119.0(4) . . ?
O007 C00G C00R 124.8(5) . . ?
C008 C00H C00S 123.7(4) . . ?
C00O C00H C008 117.6(5) . . ?
C00O C00H C00S 118.7(5) . . ?
N003 C00I H00A 109.1 . . ?
N003 C00I H00B 109.1 . . ?
N003 C00I C00R 112.5(4) . . ?
H00A C00I H00B 107.8 . . ?
C00R C00I H00A 109.1 . . ?
C00R C00I H00B 109.1 . . ?
C00C C00J C00M 119.0(5) . . ?
C011 C00J C00C 117.9(5) . . ?
C011 C00J C00M 123.2(5) . . ?
C00B C00K C00Q 122.8(4) . . ?
C010 C00K C00B 115.6(5) . . ?
C010 C00K C00Q 121.6(5) . . ?
C00A C00L H00L 119.3 . . ?
C00V C00L C00A 121.4(6) . . ?
C00V C00L H00L 119.3 . . ?
C00D C00M C00J 121.3(5) . . ?
C00D C00M H00M 119.3 . . ?
C00J C00M H00M 119.3 . . ?
C00D C00N H00N 119.2 . . ?
C00E C00N C00D 121.6(5) . . ?
C00E C00N H00N 119.2 . . ?
C00H C00O H00O 119.3 . . ?
C00H C00O C00V 121.4(6) . . ?
C00V C00O H00O 119.3 . . ?
C00X C00P C009 117.9(6) . . ?
C011 C00P C009 117.2(5) . . ?
C011 C00P C00X 124.7(6) . . ?
C00K C00Q H00Q 107.8 . . ?
C00K C00Q C016 109.7(6) . . ?
C00K C00Q C018 113.5(5) . . ?
C016 C00Q H00Q 107.8 . . ?
C016 C00Q C018 110.0(6) . . ?
C018 C00Q H00Q 107.8 . . ?
C00G C00R C00I 110.1(4) . . ?
C00G C00R C012 110.5(5) . . ?
C00G C00R C01C 107.0(5) . . ?
C00I C00R C01C 111.1(5) . . ?
C012 C00R C00I 108.4(5) . . ?
C012 C00R C01C 109.7(5) . . ?
C00H C00S H00S 107.7 . . ?
C00H C00S C019 111.7(5) . . ?
C00H C00S C01E 111.1(5) . . ?
C019 C00S H00S 107.7 . . ?
C019 C00S C01E 110.8(6) . . ?
C01E C00S H00S 107.7 . . ?
C00F C00T H00T 119.9 . . ?
C00F C00T C00Y 120.2(7) . . ?
C00Y C00T H00T 119.9 . . ?
C00A C00U H00U 108.0 . . ?
C00A C00U C01A 112.3(5) . . ?
C00A C00U C01K 112.5(6) . . ?
C01A C00U H00U 108.0 . . ?
C01A C00U C01K 107.8(6) . . ?
C01K C00U H00U 108.0 . . ?
C00L C00V C00O 120.6(5) . . ?
C00L C00V H00V 119.7 . . ?
C00O C00V H00V 119.7 . . ?
C00B C00W C00Z 115.0(5) . . ?
C00B C00W C014 123.2(5) . . ?
C00Z C00W C014 121.8(5) . . ?
C00P C00X H00X 119.2 . . ?
C00Y C00X C00P 121.7(6) . . ?
C00Y C00X H00X 119.2 . . ?
C00T C00Y H00Y 119.7 . . ?
C00X C00Y C00T 120.5(6) . . ?
C00X C00Y H00Y 119.7 . . ?
C00W C00Z H00Z 118.8 . . ?
C013 C00Z C00W 122.4(6) . . ?
C013 C00Z H00Z 118.8 . . ?
C00K C010 H010 118.1 . . ?
C013 C010 C00K 123.7(6) . . ?
C013 C010 H010 118.1 . . ?
C00J C011 C00P 122.3(5) . . ?
C00J C011 H011 118.8 . . ?
C00P C011 H011 118.8 . . ?
C00R C012 H01A 109.5 . . ?
C00R C012 H01B 109.5 . . ?
C00R C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C00Z C013 H013 120.2 . . ?
C010 C013 C00Z 119.6(6) . . ?
C010 C013 H013 120.2 . . ?
C00W C014 H014 107.4 . . ?
C00W C014 C01J 111.5(6) . . ?
C00W C014 C01N 111.7(6) . . ?
C01J C014 H014 107.4 . . ?
C01J C014 C01N 111.3(7) . . ?
C01N C014 H014 107.4 . . ?
C00Q C016 H01D 109.5 . . ?
C00Q C016 H01E 109.5 . . ?
C00Q C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00Q C018 H01G 109.5 . . ?
C00Q C018 H01H 109.5 . . ?
C00Q C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C00S C019 H01J 109.5 . . ?
C00S C019 H01K 109.5 . . ?
C00S C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
C00U C01A H01M 109.5 . . ?
C00U C01A H01N 109.5 . . ?
C00U C01A H01O 109.5 . . ?
H01M C01A H01N 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C00R C01C H01P 109.5 . . ?
C00R C01C H01Q 109.5 . . ?
C00R C01C H01R 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C00S C01E H01S 109.5 . . ?
C00S C01E H01T 109.5 . . ?
C00S C01E H01U 109.5 . . ?
H01S C01E H01T 109.5 . . ?
H01S C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
F015 C01H S002 119.4(9) . . ?
F015 C01H F01B 114.1(15) . . ?
F015 C01H F01G 106.0(12) . . ?
F01B C01H S002 107.0(9) . . ?
F01B C01H F01G 109.0(9) . . ?
F01G C01H S002 100.0(9) . . ?
C014 C01J H01V 109.5 . . ?
C014 C01J H01W 109.5 . . ?
C014 C01J H01X 109.5 . . ?
H01V C01J H01W 109.5 . . ?
H01V C01J H01X 109.5 . . ?
H01W C01J H01X 109.5 . . ?
C00U C01K H01Y 109.5 . . ?
C00U C01K H 109.5 . . ?
C00U C01K HA 109.5 . . ?
H01Y C01K H 109.5 . . ?
H01Y C01K HA 109.5 . . ?
H C01K HA 109.5 . . ?
C014 C01N H01Z 109.5 . . ?
C014 C01N HB 109.5 . . ?
C014 C01N HC 109.5 . . ?
H01Z C01N HB 109.5 . . ?
H01Z C01N HC 109.5 . . ?
HB C01N HC 109.5 . . ?

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
Cu01 N005 C009 C00F 2.9(6) . . . . ?
Cu01 N005 C009 C00P -177.0(3) . . . . ?
Cu01 N005 C00C C00E -0.4(6) . . . . ?
Cu01 N005 C00C C00J 178.8(3) . . . . ?
N003 C008 C00A C00L -177.7(4) . . . . ?
N003 C008 C00A C00U 5.7(6) . . . . ?
N003 C008 C00H C00O 176.6(4) . . . . ?
N003 C008 C00H C00S -4.0(7) . . . . ?
N003 C00I C00R C00G -44.4(6) . . . . ?
N003 C00I C00R C012 -165.4(5) . . . . ?
N003 C00I C00R C01C 74.0(6) . . . . ?
N004 C00B C00K C00Q -3.0(7) . . . . ?
N004 C00B C00K C010 177.5(4) . . . . ?
N004 C00B C00W C00Z -176.8(5) . . . . ?
N004 C00B C00W C014 3.0(8) . . . . ?
N004 C00G C00R C00I 34.0(7) . . . . ?
N004 C00G C00R C012 153.7(5) . . . . ?
N004 C00G C00R C01C -86.8(5) . . . . ?
N005 C009 C00F C00T 178.8(5) . . . . ?
N005 C009 C00P C00X 180.0(5) . . . . ?
N005 C009 C00P C011 -3.1(7) . . . . ?
N005 C00C C00E C00N 177.4(5) . . . . ?
N005 C00C C00J C00M -179.5(5) . . . . ?
N005 C00C C00J C011 -0.6(7) . . . . ?
C006 N003 C008 C00A -98.9(5) . . . . ?
C006 N003 C008 C00H 85.1(5) . . . . ?
C006 N003 C00I C00R 33.5(6) . . . . ?
C006 N004 C00B C00K 88.1(5) . . . . ?
C006 N004 C00B C00W -94.0(5) . . . . ?
C006 N004 C00G O007 176.4(5) . . . . ?
C006 N004 C00G C00R -9.0(7) . . . . ?
O007 C00G C00R C00I -151.8(6) . . . . ?
O007 C00G C00R C012 -32.1(9) . . . . ?
O007 C00G C00R C01C 87.4(7) . . . . ?
C008 N003 C006 Cu01 4.9(5) . . . . ?
C008 N003 C006 N004 -174.8(4) . . . . ?
C008 N003 C00I C00R -158.2(4) . . . . ?
C008 C00A C00L C00V 2.7(7) . . . . ?
C008 C00A C00U C01A 95.7(6) . . . . ?
C008 C00A C00U C01K -142.5(6) . . . . ?
C008 C00H C00O C00V -0.5(8) . . . . ?
C008 C00H C00S C019 -118.7(6) . . . . ?
C008 C00H C00S C01E 117.1(6) . . . . ?
C009 N005 C00C C00E 179.9(4) . . . . ?
C009 N005 C00C C00J -0.9(6) . . . . ?
C009 C00F C00T C00Y 2.0(10) . . . . ?
C009 C00P C00X C00Y 0.4(10) . . . . ?
C009 C00P C011 C00J 1.6(8) . . . . ?
C00A C008 C00H C00O 0.8(7) . . . . ?
C00A C008 C00H C00S -179.9(4) . . . . ?
C00A C00L C00V C00O -2.6(8) . . . . ?
C00B N004 C006 Cu01 -0.9(5) . . . . ?
C00B N004 C006 N003 178.7(4) . . . . ?
C00B N004 C00G O007 -8.7(7) . . . . ?
C00B N004 C00G C00R 165.9(4) . . . . ?
C00B C00K C00Q C016 114.8(6) . . . . ?
C00B C00K C00Q C018 -121.6(6) . . . . ?
C00B C00K C010 C013 -0.7(9) . . . . ?
C00B C00W C00Z C013 -0.7(9) . . . . ?
C00B C00W C014 C01J -121.5(7) . . . . ?
C00B C00W C014 C01N 113.3(7) . . . . ?
C00C N005 C009 C00F -177.4(5) . . . . ?
C00C N005 C009 C00P 2.7(6) . . . . ?
C00C C00E C00N C00D 3.4(9) . . . . ?
C00C C00J C00M C00D 1.0(9) . . . . ?
C00C C00J C011 C00P 0.1(8) . . . . ?
C00E C00C C00J C00M -0.2(7) . . . . ?
C00E C00C C00J C011 178.8(5) . . . . ?
C00F C009 C00P C00X 0.1(7) . . . . ?
C00F C009 C00P C011 177.0(5) . . . . ?
C00F C00T C00Y C00X -1.5(11) . . . . ?
C00G N004 C006 Cu01 174.0(3) . . . . ?
C00G N004 C006 N003 -6.4(6) . . . . ?
C00G N004 C00B C00K -87.2(5) . . . . ?
C00G N004 C00B C00W 90.7(5) . . . . ?
C00H C008 C00A C00L -1.8(6) . . . . ?
C00H C008 C00A C00U -178.4(4) . . . . ?
C00H C00O C00V C00L 1.4(9) . . . . ?
C00I N003 C006 Cu01 172.8(3) . . . . ?
C00I N003 C006 N004 -6.9(6) . . . . ?
C00I N003 C008 C00A 92.2(5) . . . . ?
C00I N003 C008 C00H -83.9(5) . . . . ?
C00J C00C C00E C00N -1.9(8) . . . . ?
C00K C00B C00W C00Z 0.9(8) . . . . ?
C00K C00B C00W C014 -179.3(5) . . . . ?
C00K C010 C013 C00Z 0.9(11) . . . . ?
C00L C00A C00U C01A -80.7(7) . . . . ?
C00L C00A C00U C01K 41.2(8) . . . . ?
C00M C00D C00N C00E -2.6(10) . . . . ?
C00M C00J C011 C00P 179.0(6) . . . . ?
C00N C00D C00M C00J 0.3(10) . . . . ?
C00O C00H C00S C019 60.7(7) . . . . ?
C00O C00H C00S C01E -63.6(7) . . . . ?
C00P C009 C00F C00T -1.3(9) . . . . ?
C00P C00X C00Y C00T 0.3(12) . . . . ?
C00Q C00K C010 C013 179.7(6) . . . . ?
C00S C00H C00O C00V -179.9(5) . . . . ?
C00U C00A C00L C00V 179.3(5) . . . . ?
C00W C00B C00K C00Q 179.3(5) . . . . ?
C00W C00B C00K C010 -0.3(7) . . . . ?
C00W C00Z C013 C010 -0.1(11) . . . . ?
C00X C00P C011 C00J 178.3(6) . . . . ?
C00Z C00W C014 C01J 58.3(9) . . . . ?
C00Z C00W C014 C01N -66.9(8) . . . . ?
C010 C00K C00Q C016 -65.7(8) . . . . ?
C010 C00K C00Q C018 57.9(7) . . . . ?
C011 C00J C00M C00D -177.9(6) . . . . ?
C011 C00P C00X C00Y -176.3(7) . . . . ?
C014 C00W C00Z C013 179.5(7) . . . . ?
O01D S002 C01H F015 179.6(12) . . . . ?
O01D S002 C01H F01B 48.1(11) . . . . ?
O01D S002 C01H F01G -65.5(8) . . . . ?
O01F S002 C01H F015 63.0(13) . . . . ?
O01F S002 C01H F01B -68.6(10) . . . . ?
O01F S002 C01H F01G 177.8(7) . . . . ?
O01I S002 C01H F015 -57.0(13) . . . . ?
O01I S002 C01H F01B 171.4(9) . . . . ?
O01I S002 C01H F01G 57.8(7) . . . . ?

_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 -0.037 0.025 0.305 14.6 0.0 ?
2 0.037 -0.025 0.695 14.6 0.0 ?
3 -0.037 0.475 0.805 14.6 0.0 ?
4 0.037 0.525 0.195 14.6 0.0 ?
5 0.500 0.000 0.500 332.6 74.7 ?
6 0.500 0.500 0.000 332.6 74.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_acridinecl
_database_code_depnum_ccdc_archive 'CCDC 2344088'
loop_
_audit_author_name
_audit_author_address
'Tian-Yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H50 Cl Cu N3 O, C F3 O3 S'
_chemical_formula_sum            'C44 H50 Cl Cu F3 N3 O4 S'
_chemical_formula_weight         872.92
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5624(7)
_cell_length_b                   21.4394(7)
_cell_length_c                   15.3494(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.433(4)
_cell_angle_gamma                90
_cell_volume                     4740.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.0790
_cell_measurement_theta_min      3.6040
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.92199
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30572
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.380
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5815
_reflns_number_total             11015
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         11015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.014
_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)+(0.0568P)²+0.2970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1618
_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.a Ternary CH refined with riding coordinates:
 C010(H010), C01C(H01D), C01E(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00W(H00W), C00Y(H00Y), C011(H011), C012(H012), C013(H013),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01F(H01G),
 C01G(H01H), C01I(H01L)
2.d Idealised Me refined as rotating group:
 C00Q(H00C,H00D,H00E), C00V(H00F,H00G,H00H), C01B(H01A,H01B,H01C), C01H(H01I,
 H01J,H01K), C01J(H01M,H01N,H01O), C01K(H01P,H01Q,H01R), C01L(H01S,H01T,H01U),
 C01N(H01V,H01W,H01X), C01O(H01Y,H,HA), C1(H1A,H1B,H1C)
;
_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
Cu01 Cu 0.25412(3) 0.46588(2) 0.57770(2) 0.04429(14) Uani 1 1 d . . . . .
S002 S 0.37062(9) 0.62340(5) 1.06754(8) 0.0717(3) Uani 1 1 d . . . . .
Cl03 Cl 0.17976(10) 0.50671(6) 0.15848(7) 0.0990(4) Uani 1 1 d . . . . .
N005 N 0.29954(17) 0.50053(10) 0.75671(15) 0.0346(6) Uani 1 1 d . . . . .
N006 N 0.26293(17) 0.39685(10) 0.73868(16) 0.0373(6) Uani 1 1 d . . . . .
N007 N 0.23653(19) 0.47806(12) 0.45255(17) 0.0455(7) Uani 1 1 d . . . . .
O008 O 0.2543(2) 0.33176(11) 0.85317(16) 0.0829(9) Uani 1 1 d . . . . .
C C 0.2732(2) 0.45453(13) 0.70194(19) 0.0341(7) Uani 1 1 d . . . . .
C00A C 0.3172(2) 0.56174(13) 0.7221(2) 0.0419(8) Uani 1 1 d . . . . .
F00B F 0.4449(2) 0.64055(13) 0.9258(2) 0.1276(11) Uani 1 1 d . . . . .
C00C C 0.2428(2) 0.53611(15) 0.4179(2) 0.0431(8) Uani 1 1 d . . . . .
C00D C 0.2655(2) 0.38422(15) 0.8299(2) 0.0499(9) Uani 1 1 d . . . . .
C00E C 0.2403(2) 0.34415(14) 0.6791(2) 0.0446(8) Uani 1 1 d . . . . .
C00F C 0.3301(2) 0.49031(14) 0.85256(19) 0.0417(8) Uani 1 1 d . . . . .
H00A H 0.3237 0.5290 0.8838 0.050 Uiso 1 1 calc R U . . .
H00B H 0.3953 0.4790 0.8618 0.050 Uiso 1 1 calc R U . . .
O00G O 0.3312(2) 0.66622(13) 1.1219(2) 0.0945(10) Uani 1 1 d . . . . .
C00I C 0.2756(2) 0.44018(14) 0.8904(2) 0.0448(8) Uani 1 1 d . . . . .
C00J C 0.2008(3) 0.43570(17) 0.3039(2) 0.0574(10) Uani 1 1 d . . . . .
C00K C 0.2273(2) 0.54727(16) 0.3241(2) 0.0490(8) Uani 1 1 d . . . . .
O00M O 0.3033(3) 0.58427(13) 1.0173(2) 0.1156(12) Uani 1 1 d . . . . .
C00N C 0.2637(3) 0.58773(16) 0.4738(2) 0.0565(10) Uani 1 1 d . . . . .
H00N H 0.2709 0.5820 0.5345 0.068 Uiso 1 1 calc R U . . .
F00O F 0.3408(3) 0.70489(16) 0.9439(2) 0.1576(15) Uani 1 1 d . . . . .
C00P C 0.2456(3) 0.60621(17) 0.7144(2) 0.0615(10) Uani 1 1 d . . . . .
C00Q C 0.1774(3) 0.46143(17) 0.8999(3) 0.0706(11) Uani 1 1 d . . . . .
H00C H 0.1431 0.4694 0.8427 0.106 Uiso 1 1 calc R U . . .
H00D H 0.1805 0.4989 0.9345 0.106 Uiso 1 1 calc R U . . .
H00E H 0.1468 0.4293 0.9285 0.106 Uiso 1 1 calc R U . . .
C00R C 0.3126(3) 0.30889(14) 0.6562(2) 0.0584(10) Uani 1 1 d . . . . .
C00S C 0.2039(2) 0.49547(19) 0.2704(2) 0.0569(10) Uani 1 1 d . . . . .
C00T C 0.2193(3) 0.42862(16) 0.3973(2) 0.0548(9) Uani 1 1 d . . . . .
F00U F 0.4718(3) 0.71170(15) 1.0186(2) 0.1557(15) Uani 1 1 d . . . . .
C00V C 0.3276(3) 0.42178(16) 0.9811(2) 0.0659(11) Uani 1 1 d . . . . .
H00F H 0.2921 0.3913 1.0075 0.099 Uiso 1 1 calc R U . . .
H00G H 0.3363 0.4580 1.0181 0.099 Uiso 1 1 calc R U . . .
H00H H 0.3870 0.4045 0.9743 0.099 Uiso 1 1 calc R U . . .
C00W C 0.3527(5) 0.6783(2) 0.6646(3) 0.0955(19) Uani 1 1 d . . . . .
H00W H 0.3650 0.7180 0.6446 0.115 Uiso 1 1 calc R U . . .
C00X C 0.4047(3) 0.57420(15) 0.7013(2) 0.0515(9) Uani 1 1 d . . . . .
C00Y C 0.2674(4) 0.66510(18) 0.6852(3) 0.0855(15) Uani 1 1 d . . . . .
H00Y H 0.2223 0.6962 0.6797 0.103 Uiso 1 1 calc R U . . .
O00Z O 0.4535(3) 0.59343(17) 1.1072(3) 0.1362(15) Uani 1 1 d . . . . .
C010 C 0.4822(3) 0.52714(18) 0.7106(2) 0.0626(10) Uani 1 1 d . . . . .
H010 H 0.4572 0.4874 0.7283 0.075 Uiso 1 1 calc R U . . .
C011 C 0.2397(3) 0.60842(19) 0.2940(3) 0.0686(11) Uani 1 1 d . . . . .
H011 H 0.2320 0.6160 0.2337 0.082 Uiso 1 1 calc R U . . .
C012 C 0.1293(3) 0.2792(2) 0.5949(3) 0.0764(13) Uani 1 1 d . . . . .
H012 H 0.0680 0.2689 0.5739 0.092 Uiso 1 1 calc R U . . .
C013 C 0.1993(4) 0.24351(18) 0.5719(3) 0.0758(13) Uani 1 1 d . . . . .
H013 H 0.1853 0.2091 0.5355 0.091 Uiso 1 1 calc R U . . .
C014 C 0.1483(3) 0.33175(17) 0.6501(2) 0.0602(10) Uani 1 1 d . . . . .
C015 C 0.4200(3) 0.6345(2) 0.6728(3) 0.0795(14) Uani 1 1 d . . . . .
H015 H 0.4782 0.6448 0.6589 0.095 Uiso 1 1 calc R U . . .
C016 C 0.1840(3) 0.3810(2) 0.2513(3) 0.0874(15) Uani 1 1 d . . . . .
H016 H 0.1703 0.3847 0.1904 0.105 Uiso 1 1 calc R U . . .
C017 C 0.2738(3) 0.64572(17) 0.4411(3) 0.0710(12) Uani 1 1 d . . . . .
H017 H 0.2886 0.6789 0.4796 0.085 Uiso 1 1 calc R U . . .
C018 C 0.2891(3) 0.25782(16) 0.6017(3) 0.0725(12) Uani 1 1 d . . . . .
H018 H 0.3359 0.2329 0.5853 0.087 Uiso 1 1 calc R U . . .
C019 C 0.2623(3) 0.6563(2) 0.3502(3) 0.0764(12) Uani 1 1 d . . . . .
H019 H 0.2703 0.6962 0.3285 0.092 Uiso 1 1 calc R U . . .
C01A C 0.4096(4) 0.6716(2) 0.9861(3) 0.0808(13) Uani 1 1 d . . . . .
C01B C 0.5629(3) 0.5456(2) 0.7817(3) 0.0952(15) Uani 1 1 d . . . . .
H01A H 0.5917 0.5828 0.7638 0.143 Uiso 1 1 calc R U . . .
H01B H 0.6076 0.5125 0.7896 0.143 Uiso 1 1 calc R U . . .
H01C H 0.5397 0.5532 0.8362 0.143 Uiso 1 1 calc R U . . .
C01C C 0.4138(3) 0.3237(2) 0.6864(4) 0.0938(16) Uani 1 1 d . . . . .
H01D H 0.4168 0.3583 0.7284 0.113 Uiso 1 1 calc R U . . .
C01D C 0.1510(4) 0.5926(2) 0.7344(4) 0.0950(17) Uani 1 1 d . . . . .
H01E H 0.147(3) 0.553(2) 0.749(3) 0.114 Uiso 1 1 d . U . . .
C01E C 0.0698(3) 0.3697(2) 0.6752(3) 0.0890(14) Uani 1 1 d . . . . .
H01F H 0.0974 0.4043 0.7118 0.107 Uiso 1 1 calc R U . . .
C01F C 0.1874(5) 0.3251(2) 0.2880(3) 0.121(2) Uani 1 1 d . . . . .
H01G H 0.1784 0.2900 0.2522 0.146 Uiso 1 1 calc R U . . .
C01G C 0.2190(4) 0.36843(17) 0.4324(3) 0.0934(17) Uani 1 1 d . . . . .
H01H H 0.2290 0.3629 0.4932 0.112 Uiso 1 1 calc R U . . .
C01H C 0.5175(3) 0.5166(3) 0.6222(3) 0.1063(17) Uani 1 1 d . . . . .
H01I H 0.4661 0.5066 0.5778 0.159 Uiso 1 1 calc R U . . .
H01J H 0.5611 0.4828 0.6279 0.159 Uiso 1 1 calc R U . . .
H01K H 0.5473 0.5538 0.6057 0.159 Uiso 1 1 calc R U . . .
C01I C 0.2041(5) 0.3178(2) 0.3787(3) 0.130(2) Uani 1 1 d . . . . .
H01L H 0.2052 0.2780 0.4030 0.156 Uiso 1 1 calc R U . . .
C01J C 0.0809(4) 0.5832(3) 0.6507(4) 0.128(2) Uani 1 1 d . . . . .
H01M H 0.0769 0.6207 0.6161 0.193 Uiso 1 1 calc R U . . .
H01N H 0.0210 0.5738 0.6664 0.193 Uiso 1 1 calc R U . . .
H01O H 0.1008 0.5494 0.6170 0.193 Uiso 1 1 calc R U . . .
C01K C 0.0102(4) 0.3986(3) 0.5949(4) 0.123(2) Uani 1 1 d . . . . .
H01P H 0.0494 0.4204 0.5600 0.185 Uiso 1 1 calc R U . . .
H01Q H -0.0333 0.4272 0.6141 0.185 Uiso 1 1 calc R U . . .
H01R H -0.0228 0.3662 0.5602 0.185 Uiso 1 1 calc R U . . .
C01L C 0.4656(5) 0.2705(3) 0.7313(5) 0.191(4) Uani 1 1 d . . . . .
H01S H 0.4351 0.2567 0.7792 0.286 Uiso 1 1 calc R U . . .
H01T H 0.5277 0.2835 0.7536 0.286 Uiso 1 1 calc R U . . .
H01U H 0.4676 0.2370 0.6902 0.286 Uiso 1 1 calc R U . . .
C01N C 0.4601(4) 0.3456(3) 0.6063(5) 0.156(3) Uani 1 1 d . . . . .
H01V H 0.4577 0.3124 0.5640 0.234 Uiso 1 1 calc R U . . .
H01W H 0.5237 0.3566 0.6260 0.234 Uiso 1 1 calc R U . . .
H01X H 0.4275 0.3812 0.5795 0.234 Uiso 1 1 calc R U . . .
C01O C 0.0101(4) 0.3328(3) 0.7304(4) 0.158(3) Uani 1 1 d . . . . .
H01Y H -0.0219 0.3003 0.6952 0.237 Uiso 1 1 calc R U . . .
H H -0.0343 0.3601 0.7511 0.237 Uiso 1 1 calc R U . . .
HA H 0.0490 0.3146 0.7799 0.237 Uiso 1 1 calc R U . . .
C1 C 0.1143(5) 0.6427(4) 0.7891(4) 0.194(4) Uani 1 1 d . . . . .
H1A H 0.0742 0.6243 0.8264 0.292 Uiso 1 1 calc R U . . .
H1B H 0.0801 0.6728 0.7510 0.292 Uiso 1 1 calc R U . . .
H1C H 0.1653 0.6630 0.8249 0.292 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
Cu01 N007 1.918(3) . ?
Cu01 C 1.902(3) . ?
S002 O00G 1.417(3) . ?
S002 O00M 1.428(3) . ?
S002 O00Z 1.423(3) . ?
S002 C01A 1.778(5) . ?
Cl03 C00S 1.719(3) . ?
N005 C 1.316(3) . ?
N005 C00A 1.453(4) . ?
N005 C00F 1.490(3) . ?
N006 C 1.376(3) . ?
N006 C00D 1.421(4) . ?
N006 C00E 1.460(4) . ?
N007 C00C 1.362(4) . ?
N007 C00T 1.358(4) . ?
O008 C00D 1.198(4) . ?
C00A C00P 1.405(5) . ?
C00A C00X 1.385(5) . ?
F00B C01A 1.305(5) . ?
C00C C00K 1.444(4) . ?
C00C C00N 1.406(4) . ?
C00D C00I 1.511(4) . ?
C00E C00R 1.383(5) . ?
C00E C014 1.375(5) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00I 1.503(4) . ?
C00I C00Q 1.528(5) . ?
C00I C00V 1.535(4) . ?
C00J C00S 1.384(5) . ?
C00J C00T 1.428(4) . ?
C00J C016 1.423(5) . ?
C00K C00S 1.395(5) . ?
C00K C011 1.411(5) . ?
C00N H00N 0.9300 . ?
C00N C017 1.357(5) . ?
F00O C01A 1.319(5) . ?
C00P C00Y 1.392(6) . ?
C00P C01D 1.485(6) . ?
C00Q H00C 0.9600 . ?
C00Q H00D 0.9600 . ?
C00Q H00E 0.9600 . ?
C00R C018 1.391(5) . ?
C00R C01C 1.511(6) . ?
C00T C01G 1.399(5) . ?
F00U C01A 1.295(5) . ?
C00V H00F 0.9600 . ?
C00V H00G 0.9600 . ?
C00V H00H 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.356(7) . ?
C00W C015 1.351(6) . ?
C00X C010 1.505(5) . ?
C00X C015 1.393(5) . ?
C00Y H00Y 0.9300 . ?
C010 H010 0.9800 . ?
C010 C01B 1.534(5) . ?
C010 C01H 1.536(5) . ?
C011 H011 0.9300 . ?
C011 C019 1.350(5) . ?
C012 H012 0.9300 . ?
C012 C013 1.362(6) . ?
C012 C014 1.412(5) . ?
C013 H013 0.9300 . ?
C013 C018 1.356(6) . ?
C014 C01E 1.499(6) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01F 1.322(6) . ?
C017 H017 0.9300 . ?
C017 C019 1.399(5) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C01C H01D 0.9800 . ?
C01C C01L 1.479(6) . ?
C01C C01N 1.560(8) . ?
C01D H01E 0.89(4) . ?
C01D C01J 1.533(7) . ?
C01D C1 1.509(7) . ?
C01E H01F 0.9800 . ?
C01E C01K 1.530(6) . ?
C01E C01O 1.522(7) . ?
C01F H01G 0.9300 . ?
C01F C01I 1.388(6) . ?
C01G H01H 0.9300 . ?
C01G C01I 1.361(5) . ?
C01H H01I 0.9600 . ?
C01H H01J 0.9600 . ?
C01H H01K 0.9600 . ?
C01I H01L 0.9300 . ?
C01J H01M 0.9600 . ?
C01J H01N 0.9600 . ?
C01J H01O 0.9600 . ?
C01K H01P 0.9600 . ?
C01K H01Q 0.9600 . ?
C01K H01R 0.9600 . ?
C01L H01S 0.9600 . ?
C01L H01T 0.9600 . ?
C01L H01U 0.9600 . ?
C01N H01V 0.9600 . ?
C01N H01W 0.9600 . ?
C01N H01X 0.9600 . ?
C01O H01Y 0.9600 . ?
C01O H 0.9600 . ?
C01O HA 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C Cu01 N007 179.15(12) . . ?
O00G S002 O00M 113.2(2) . . ?
O00G S002 O00Z 115.6(2) . . ?
O00G S002 C01A 103.7(2) . . ?
O00M S002 C01A 103.1(2) . . ?
O00Z S002 O00M 116.0(2) . . ?
O00Z S002 C01A 103.0(2) . . ?
C N005 C00A 119.6(2) . . ?
C N005 C00F 122.5(2) . . ?
C00A N005 C00F 116.8(2) . . ?
C N006 C00D 125.9(2) . . ?
C N006 C00E 117.8(2) . . ?
C00D N006 C00E 116.1(2) . . ?
C00C N007 Cu01 120.6(2) . . ?
C00T N007 Cu01 120.3(2) . . ?
C00T N007 C00C 119.1(3) . . ?
N005 C Cu01 122.1(2) . . ?
N005 C N006 116.8(2) . . ?
N006 C Cu01 121.1(2) . . ?
C00P C00A N005 118.4(3) . . ?
C00X C00A N005 118.5(3) . . ?
C00X C00A C00P 123.1(3) . . ?
N007 C00C C00K 122.1(3) . . ?
N007 C00C C00N 120.1(3) . . ?
C00N C00C C00K 117.8(3) . . ?
N006 C00D C00I 116.1(3) . . ?
O008 C00D N006 119.2(3) . . ?
O008 C00D C00I 124.6(3) . . ?
C00R C00E N006 118.1(3) . . ?
C014 C00E N006 118.2(3) . . ?
C014 C00E C00R 123.7(3) . . ?
N005 C00F H00A 109.0 . . ?
N005 C00F H00B 109.0 . . ?
N005 C00F C00I 112.9(2) . . ?
H00A C00F H00B 107.8 . . ?
C00I C00F H00A 109.0 . . ?
C00I C00F H00B 109.0 . . ?
C00D C00I C00Q 106.7(3) . . ?
C00D C00I C00V 110.1(3) . . ?
C00F C00I C00D 109.8(3) . . ?
C00F C00I C00Q 112.3(3) . . ?
C00F C00I C00V 108.4(3) . . ?
C00Q C00I C00V 109.5(3) . . ?
C00S C00J C00T 117.4(3) . . ?
C00S C00J C016 124.4(3) . . ?
C016 C00J C00T 118.2(3) . . ?
C00S C00K C00C 116.5(3) . . ?
C00S C00K C011 125.3(3) . . ?
C011 C00K C00C 118.2(3) . . ?
C00C C00N H00N 119.3 . . ?
C017 C00N C00C 121.4(3) . . ?
C017 C00N H00N 119.3 . . ?
C00A C00P C01D 123.3(3) . . ?
C00Y C00P C00A 116.2(4) . . ?
C00Y C00P C01D 120.5(4) . . ?
C00I C00Q H00C 109.5 . . ?
C00I C00Q H00D 109.5 . . ?
C00I C00Q H00E 109.5 . . ?
H00C C00Q H00D 109.5 . . ?
H00C C00Q H00E 109.5 . . ?
H00D C00Q H00E 109.5 . . ?
C00E C00R C018 117.0(4) . . ?
C00E C00R C01C 123.5(3) . . ?
C018 C00R C01C 119.6(4) . . ?
C00J C00S Cl03 119.2(3) . . ?
C00J C00S C00K 122.4(3) . . ?
C00K C00S Cl03 118.4(3) . . ?
N007 C00T C00J 122.3(3) . . ?
N007 C00T C01G 119.4(3) . . ?
C01G C00T C00J 118.3(3) . . ?
C00I C00V H00F 109.5 . . ?
C00I C00V H00G 109.5 . . ?
C00I C00V H00H 109.5 . . ?
H00F C00V H00G 109.5 . . ?
H00F C00V H00H 109.5 . . ?
H00G C00V H00H 109.5 . . ?
C00Y C00W H00W 119.7 . . ?
C015 C00W H00W 119.7 . . ?
C015 C00W C00Y 120.6(4) . . ?
C00A C00X C010 123.5(3) . . ?
C00A C00X C015 116.5(4) . . ?
C015 C00X C010 120.0(4) . . ?
C00P C00Y H00Y 119.2 . . ?
C00W C00Y C00P 121.6(4) . . ?
C00W C00Y H00Y 119.2 . . ?
C00X C010 H010 107.7 . . ?
C00X C010 C01B 112.3(3) . . ?
C00X C010 C01H 111.0(3) . . ?
C01B C010 H010 107.7 . . ?
C01B C010 C01H 110.3(4) . . ?
C01H C010 H010 107.7 . . ?
C00K C011 H011 119.0 . . ?
C019 C011 C00K 121.9(4) . . ?
C019 C011 H011 119.0 . . ?
C013 C012 H012 119.5 . . ?
C013 C012 C014 121.1(4) . . ?
C014 C012 H012 119.5 . . ?
C012 C013 H013 119.8 . . ?
C018 C013 C012 120.4(4) . . ?
C018 C013 H013 119.8 . . ?
C00E C014 C012 116.4(4) . . ?
C00E C014 C01E 123.8(3) . . ?
C012 C014 C01E 119.9(4) . . ?
C00W C015 C00X 121.9(5) . . ?
C00W C015 H015 119.1 . . ?
C00X C015 H015 119.1 . . ?
C00J C016 H016 119.6 . . ?
C01F C016 C00J 120.9(4) . . ?
C01F C016 H016 119.6 . . ?
C00N C017 H017 119.5 . . ?
C00N C017 C019 120.9(4) . . ?
C019 C017 H017 119.5 . . ?
C00R C018 H018 119.3 . . ?
C013 C018 C00R 121.5(4) . . ?
C013 C018 H018 119.3 . . ?
C011 C019 C017 119.7(4) . . ?
C011 C019 H019 120.1 . . ?
C017 C019 H019 120.1 . . ?
F00B C01A S002 113.7(3) . . ?
F00B C01A F00O 106.1(4) . . ?
F00O C01A S002 111.2(4) . . ?
F00U C01A S002 113.1(3) . . ?
F00U C01A F00B 106.6(5) . . ?
F00U C01A F00O 105.5(4) . . ?
C010 C01B H01A 109.5 . . ?
C010 C01B H01B 109.5 . . ?
C010 C01B H01C 109.5 . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C00R C01C H01D 107.9 . . ?
C00R C01C C01N 109.6(4) . . ?
C01L C01C C00R 112.9(5) . . ?
C01L C01C H01D 107.9 . . ?
C01L C01C C01N 110.4(5) . . ?
C01N C01C H01D 107.9 . . ?
C00P C01D H01E 110(3) . . ?
C00P C01D C01J 112.1(4) . . ?
C00P C01D C1 112.9(5) . . ?
C01J C01D H01E 91(3) . . ?
C1 C01D H01E 121(3) . . ?
C1 C01D C01J 108.3(5) . . ?
C014 C01E H01F 107.1 . . ?
C014 C01E C01K 112.1(4) . . ?
C014 C01E C01O 112.3(5) . . ?
C01K C01E H01F 107.1 . . ?
C01O C01E H01F 107.1 . . ?
C01O C01E C01K 110.9(4) . . ?
C016 C01F H01G 119.3 . . ?
C016 C01F C01I 121.3(4) . . ?
C01I C01F H01G 119.3 . . ?
C00T C01G H01H 119.6 . . ?
C01I C01G C00T 120.8(4) . . ?
C01I C01G H01H 119.6 . . ?
C010 C01H H01I 109.5 . . ?
C010 C01H H01J 109.5 . . ?
C010 C01H H01K 109.5 . . ?
H01I C01H H01J 109.5 . . ?
H01I C01H H01K 109.5 . . ?
H01J C01H H01K 109.5 . . ?
C01F C01I H01L 119.8 . . ?
C01G C01I C01F 120.4(4) . . ?
C01G C01I H01L 119.8 . . ?
C01D C01J H01M 109.5 . . ?
C01D C01J H01N 109.5 . . ?
C01D C01J H01O 109.5 . . ?
H01M C01J H01N 109.5 . . ?
H01M C01J H01O 109.5 . . ?
H01N C01J H01O 109.5 . . ?
C01E C01K H01P 109.5 . . ?
C01E C01K H01Q 109.5 . . ?
C01E C01K H01R 109.5 . . ?
H01P C01K H01Q 109.5 . . ?
H01P C01K H01R 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
C01C C01L H01S 109.5 . . ?
C01C C01L H01T 109.5 . . ?
C01C C01L H01U 109.5 . . ?
H01S C01L H01T 109.5 . . ?
H01S C01L H01U 109.5 . . ?
H01T C01L H01U 109.5 . . ?
C01C C01N H01V 109.5 . . ?
C01C C01N H01W 109.5 . . ?
C01C C01N H01X 109.5 . . ?
H01V C01N H01W 109.5 . . ?
H01V C01N H01X 109.5 . . ?
H01W C01N H01X 109.5 . . ?
C01E C01O H01Y 109.5 . . ?
C01E C01O H 109.5 . . ?
C01E C01O HA 109.5 . . ?
H01Y C01O H 109.5 . . ?
H01Y C01O HA 109.5 . . ?
H C01O HA 109.5 . . ?
C01D C1 H1A 109.5 . . ?
C01D C1 H1B 109.5 . . ?
C01D C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
Cu01 N007 C00C C00K -178.2(2) . . . . ?
Cu01 N007 C00C C00N 1.1(4) . . . . ?
Cu01 N007 C00T C00J 176.5(3) . . . . ?
Cu01 N007 C00T C01G -3.1(5) . . . . ?
N005 C00A C00P C00Y 176.8(3) . . . . ?
N005 C00A C00P C01D -4.1(5) . . . . ?
N005 C00A C00X C010 1.6(5) . . . . ?
N005 C00A C00X C015 -176.7(3) . . . . ?
N005 C00F C00I C00D 45.3(4) . . . . ?
N005 C00F C00I C00Q -73.3(3) . . . . ?
N005 C00F C00I C00V 165.6(3) . . . . ?
N006 C00D C00I C00F -30.5(4) . . . . ?
N006 C00D C00I C00Q 91.4(3) . . . . ?
N006 C00D C00I C00V -149.8(3) . . . . ?
N006 C00E C00R C018 178.0(3) . . . . ?
N006 C00E C00R C01C -2.7(5) . . . . ?
N006 C00E C014 C012 -178.1(3) . . . . ?
N006 C00E C014 C01E 0.8(5) . . . . ?
N007 C00C C00K C00S 1.1(5) . . . . ?
N007 C00C C00K C011 -176.9(3) . . . . ?
N007 C00C C00N C017 177.5(3) . . . . ?
N007 C00T C01G C01I -178.5(5) . . . . ?
O008 C00D C00I C00F 153.9(4) . . . . ?
O008 C00D C00I C00Q -84.1(4) . . . . ?
O008 C00D C00I C00V 34.7(5) . . . . ?
C N005 C00A C00P 95.8(3) . . . . ?
C N005 C00A C00X -86.6(4) . . . . ?
C N005 C00F C00I -37.2(4) . . . . ?
C N006 C00D O008 179.0(3) . . . . ?
C N006 C00D C00I 3.2(5) . . . . ?
C N006 C00E C00R 92.5(3) . . . . ?
C N006 C00E C014 -88.5(4) . . . . ?
C00A N005 C Cu01 -1.6(4) . . . . ?
C00A N005 C N006 176.2(3) . . . . ?
C00A N005 C00F C00I 154.8(3) . . . . ?
C00A C00P C00Y C00W 0.7(6) . . . . ?
C00A C00P C01D C01J -102.7(5) . . . . ?
C00A C00P C01D C1 134.7(4) . . . . ?
C00A C00X C010 C01B -113.8(4) . . . . ?
C00A C00X C010 C01H 122.2(4) . . . . ?
C00A C00X C015 C00W -0.8(6) . . . . ?
C00C N007 C00T C00J -4.6(5) . . . . ?
C00C N007 C00T C01G 175.8(4) . . . . ?
C00C C00K C00S Cl03 177.2(2) . . . . ?
C00C C00K C00S C00J -3.8(5) . . . . ?
C00C C00K C011 C019 -2.2(6) . . . . ?
C00C C00N C017 C019 0.9(6) . . . . ?
C00D N006 C Cu01 -172.7(2) . . . . ?
C00D N006 C N005 9.4(4) . . . . ?
C00D N006 C00E C00R -92.0(4) . . . . ?
C00D N006 C00E C014 86.9(4) . . . . ?
C00E N006 C Cu01 2.2(4) . . . . ?
C00E N006 C N005 -175.7(3) . . . . ?
C00E N006 C00D O008 4.0(5) . . . . ?
C00E N006 C00D C00I -171.8(3) . . . . ?
C00E C00R C018 C013 0.4(6) . . . . ?
C00E C00R C01C C01L 125.2(5) . . . . ?
C00E C00R C01C C01N -111.2(5) . . . . ?
C00E C014 C01E C01K 119.9(4) . . . . ?
C00E C014 C01E C01O -114.5(5) . . . . ?
C00F N005 C Cu01 -169.3(2) . . . . ?
C00F N005 C N006 8.5(4) . . . . ?
C00F N005 C00A C00P -95.8(3) . . . . ?
C00F N005 C00A C00X 81.8(3) . . . . ?
O00G S002 C01A F00B -176.9(4) . . . . ?
O00G S002 C01A F00O -57.2(4) . . . . ?
O00G S002 C01A F00U 61.3(4) . . . . ?
C00J C00T C01G C01I 1.9(7) . . . . ?
C00J C016 C01F C01I 2.4(9) . . . . ?
C00K C00C C00N C017 -3.2(5) . . . . ?
C00K C011 C019 C017 -0.2(7) . . . . ?
O00M S002 C01A F00B -58.7(4) . . . . ?
O00M S002 C01A F00O 61.0(4) . . . . ?
O00M S002 C01A F00U 179.5(4) . . . . ?
C00N C00C C00K C00S -178.1(3) . . . . ?
C00N C00C C00K C011 3.8(5) . . . . ?
C00N C017 C019 C011 0.9(7) . . . . ?
C00P C00A C00X C010 179.1(3) . . . . ?
C00P C00A C00X C015 0.8(5) . . . . ?
C00R C00E C014 C012 0.8(5) . . . . ?
C00R C00E C014 C01E 179.7(4) . . . . ?
C00S C00J C00T N007 2.0(5) . . . . ?
C00S C00J C00T C01G -178.4(4) . . . . ?
C00S C00J C016 C01F 176.0(5) . . . . ?
C00S C00K C011 C019 180.0(4) . . . . ?
C00T N007 C00C C00K 3.0(5) . . . . ?
C00T N007 C00C C00N -177.8(3) . . . . ?
C00T C00J C00S Cl03 -178.7(3) . . . . ?
C00T C00J C00S C00K 2.3(5) . . . . ?
C00T C00J C016 C01F -1.5(7) . . . . ?
C00T C01G C01I C01F -1.1(9) . . . . ?
C00X C00A C00P C00Y -0.7(5) . . . . ?
C00X C00A C00P C01D 178.4(4) . . . . ?
C00Y C00P C01D C01J 76.4(5) . . . . ?
C00Y C00P C01D C1 -46.2(6) . . . . ?
C00Y C00W C015 C00X 0.8(7) . . . . ?
O00Z S002 C01A F00B 62.3(5) . . . . ?
O00Z S002 C01A F00O -178.0(4) . . . . ?
O00Z S002 C01A F00U -59.5(4) . . . . ?
C010 C00X C015 C00W -179.2(4) . . . . ?
C011 C00K C00S Cl03 -4.9(5) . . . . ?
C011 C00K C00S C00J 174.1(4) . . . . ?
C012 C013 C018 C00R 0.0(6) . . . . ?
C012 C014 C01E C01K -61.2(6) . . . . ?
C012 C014 C01E C01O 64.4(6) . . . . ?
C013 C012 C014 C00E -0.3(6) . . . . ?
C013 C012 C014 C01E -179.3(4) . . . . ?
C014 C00E C00R C018 -0.9(5) . . . . ?
C014 C00E C00R C01C 178.4(4) . . . . ?
C014 C012 C013 C018 -0.1(6) . . . . ?
C015 C00W C00Y C00P -0.7(7) . . . . ?
C015 C00X C010 C01B 64.4(5) . . . . ?
C015 C00X C010 C01H -59.5(5) . . . . ?
C016 C00J C00S Cl03 3.8(6) . . . . ?
C016 C00J C00S C00K -175.2(4) . . . . ?
C016 C00J C00T N007 179.7(4) . . . . ?
C016 C00J C00T C01G -0.6(6) . . . . ?
C016 C01F C01I C01G -1.1(10) . . . . ?
C018 C00R C01C C01L -55.5(6) . . . . ?
C018 C00R C01C C01N 68.0(5) . . . . ?
C01C C00R C018 C013 -178.9(4) . . . . ?
C01D C00P C00Y C00W -178.5(4) . . . . ?

_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 -0.056 -0.017 0.044 4.7 0.0 ?
2 0.000 0.000 0.500 349.6 76.5 ?
3 0.056 0.017 0.956 4.7 0.0 ?
4 0.000 0.500 0.000 349.6 76.5 ?
5 0.056 0.483 0.456 4.7 0.0 ?
6 -0.056 0.517 0.544 4.7 0.0 ?
7 0.388 0.308 0.394 22.2 0.0 ?
8 0.388 0.192 0.894 22.2 0.0 ?
9 0.420 0.583 0.267 4.2 0.0 ?
10 0.420 0.917 0.767 4.2 0.0 ?
11 0.500 0.000 0.500 13.8 1.1 ?
12 0.500 0.500 1.000 13.8 1.1 ?
13 0.612 0.692 0.606 22.2 0.0 ?
14 0.612 0.808 0.106 22.2 0.0 ?
15 0.580 0.083 0.233 4.2 0.0 ?
16 0.580 0.417 0.733 4.2 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.0
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2344089'
loop_
_audit_author_name
_audit_author_address
'Tian-Yi Li'
;UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H51 Ag N3 O, C F3 O3 S'
_chemical_formula_sum            'C44 H51 Ag F3 N3 O4 S'
_chemical_formula_weight         882.80
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6167(9)
_cell_length_b                   20.2723(9)
_cell_length_c                   16.0177(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.579(4)
_cell_angle_gamma                90
_cell_volume                     4746.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.3010
_cell_measurement_theta_min      3.8830
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_min         3.437
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6993
_reflns_number_total             11299
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.048
_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)+(0.0937P)²+5.2428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2091
_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.a Ternary CH refined with riding coordinates:
 C29(H29), C38(H38), C41(H41), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C12(H12), C34(H34), C2(H2), C24(H24), C7(H7), C11(H11),
 C23(H23), C22(H22), C10(H10), C3(H3), C9(H9), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C42(H42A,H42B,
 H42C), C31(H31A,H31B,H31C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C), C27(H27A,
 H27B,H27C), C39(H39A,H39B,H39C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_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
Ag01 Ag 0.75130(3) 0.48216(2) 0.56048(2) 0.04741(15) Uani 1 1 d . . . . .
S1 S 0.3162(2) 0.37333(12) 0.96662(15) 0.1234(9) Uani 1 1 d . . . . .
N3 N 0.7373(3) 0.40138(17) 0.7192(2) 0.0445(9) Uani 1 1 d . . . . .
N2 N 0.7713(3) 0.51026(17) 0.7439(2) 0.0408(8) Uani 1 1 d . . . . .
C14 C 0.7532(3) 0.4634(2) 0.6882(3) 0.0385(9) Uani 1 1 d . . . . .
N1 N 0.7483(3) 0.5061(2) 0.4307(2) 0.0474(9) Uani 1 1 d . . . . .
O1 O 0.7177(4) 0.32771(19) 0.8247(3) 0.0884(14) Uani 1 1 d . . . . .
C20 C 0.7206(4) 0.3498(2) 0.6566(3) 0.0521(12) Uani 1 1 d . . . . .
C36 C 0.7564(5) 0.6858(2) 0.6772(4) 0.0656(15) Uani 1 1 d . . . . .
H36 H 0.7123 0.7183 0.6689 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7966(3) 0.5758(2) 0.7140(3) 0.0448(11) Uani 1 1 d . . . . .
C17 C 0.7821(4) 0.4978(3) 0.8334(3) 0.0556(13) Uani 1 1 d . . . . .
H17A H 0.7674 0.5379 0.8636 0.067 Uiso 1 1 calc R U . . .
H17B H 0.8456 0.4872 0.8453 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7600(3) 0.5698(3) 0.4063(3) 0.0495(11) Uani 1 1 d . . . . .
C37 C 0.7296(4) 0.6240(2) 0.7057(3) 0.0533(12) Uani 1 1 d . . . . .
C35 C 0.8434(5) 0.6996(3) 0.6616(4) 0.0771(19) Uani 1 1 d . . . . .
H35 H 0.8598 0.7420 0.6455 0.092 Uiso 1 1 calc R U . . .
C1 C 0.7308(3) 0.4580(3) 0.3719(3) 0.0545(12) Uani 1 1 d . . . . .
C12 C 0.7757(4) 0.6191(3) 0.4664(3) 0.0608(14) Uani 1 1 d . . . . .
H12 H 0.7795 0.6082 0.5228 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7279(4) 0.3855(3) 0.8045(3) 0.0599(14) Uani 1 1 d . . . . .
C8 C 0.7544(4) 0.5882(3) 0.3211(3) 0.0582(13) Uani 1 1 d . . . . .
C33 C 0.8870(4) 0.5884(3) 0.6951(3) 0.0585(13) Uani 1 1 d . . . . .
C21 C 0.6325(4) 0.3418(3) 0.6259(4) 0.0619(14) Uani 1 1 d . . . . .
C25 C 0.7932(4) 0.3119(3) 0.6331(4) 0.0698(16) Uani 1 1 d . . . . .
C34 C 0.9092(5) 0.6517(3) 0.6690(4) 0.0775(19) Uani 1 1 d . . . . .
H34 H 0.9696 0.6618 0.6563 0.093 Uiso 1 1 calc R U . . .
C2 C 0.7216(5) 0.3926(3) 0.3961(4) 0.0726(16) Uani 1 1 d . . . . .
H2 H 0.7268 0.3813 0.4522 0.087 Uiso 1 1 calc R U . . .
C16 C 0.7231(5) 0.4429(3) 0.8648(3) 0.0658(15) Uani 1 1 d . . . . .
C24 C 0.7726(6) 0.2638(3) 0.5707(5) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.8197 0.2378 0.5502 0.104 Uiso 1 1 calc R U . . .
C7 C 0.7350(4) 0.5411(4) 0.2626(4) 0.0732(17) Uani 1 1 d . . . . .
H7 H 0.7293 0.5531 0.2068 0.088 Uiso 1 1 calc R U . . .
C29 C 0.5524(4) 0.3838(3) 0.6533(4) 0.0714(16) Uani 1 1 d . . . . .
H29 H 0.5773 0.4202 0.6868 0.086 Uiso 1 1 calc R U . . .
C6 C 0.7236(4) 0.4750(3) 0.2855(4) 0.0678(16) Uani 1 1 d . . . . .
C38 C 0.6278(4) 0.6093(3) 0.7220(4) 0.0718(16) Uani 1 1 d . . . . .
H38 H 0.6239 0.5694 0.7563 0.086 Uiso 1 1 calc R U . . .
O4 O 0.2593(6) 0.3343(3) 0.9097(4) 0.147(3) Uani 1 1 d . . . . .
C11 C 0.7855(5) 0.6832(3) 0.4418(4) 0.0716(16) Uani 1 1 d . . . . .
H11 H 0.7957 0.7153 0.4823 0.086 Uiso 1 1 calc R U . . .
F3 F 0.4041(5) 0.2692(3) 1.0118(5) 0.170(3) Uani 1 1 d . . . . .
C41 C 0.9632(4) 0.5361(3) 0.7015(5) 0.0790(18) Uani 1 1 d . . . . .
H41 H 0.9347 0.4942 0.7174 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6220(5) 0.4637(3) 0.8670(5) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.6144 0.4985 0.9070 0.126 Uiso 1 1 calc R U . . .
H18B H 0.5851 0.4266 0.8826 0.126 Uiso 1 1 calc R U . . .
H18C H 0.6032 0.4790 0.8128 0.126 Uiso 1 1 calc R U . . .
C23 C 0.6882(7) 0.2549(3) 0.5409(5) 0.102(3) Uani 1 1 d . . . . .
H23 H 0.6769 0.2212 0.5028 0.122 Uiso 1 1 calc R U . . .
O3 O 0.2789(6) 0.3738(5) 1.0510(4) 0.162(3) Uani 1 1 d . . . . .
F1 F 0.4793(5) 0.3618(5) 1.0271(5) 0.208(4) Uani 1 1 d . . . . .
C22 C 0.6170(5) 0.2951(3) 0.5658(5) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.5591 0.2903 0.5419 0.104 Uiso 1 1 calc R U . . .
C10 C 0.7808(5) 0.7019(3) 0.3603(4) 0.0767(18) Uani 1 1 d . . . . .
H10 H 0.7873 0.7461 0.3458 0.092 Uiso 1 1 calc R U . . .
C3 C 0.7052(5) 0.3453(4) 0.3385(5) 0.091(2) Uani 1 1 d . . . . .
H3 H 0.6992 0.3016 0.3552 0.110 Uiso 1 1 calc R U . . .
C9 C 0.7669(5) 0.6566(4) 0.3016(4) 0.0771(18) Uani 1 1 d . . . . .
H9 H 0.7653 0.6696 0.2459 0.093 Uiso 1 1 calc R U . . .
C30 C 0.4979(5) 0.4139(4) 0.5827(5) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.5387 0.4345 0.5441 0.155 Uiso 1 1 calc R U . . .
H30B H 0.4567 0.4463 0.6046 0.155 Uiso 1 1 calc R U . . .
H30C H 0.4635 0.3800 0.5546 0.155 Uiso 1 1 calc R U . . .
F2 F 0.4632(6) 0.3121(5) 0.9118(5) 0.214(4) Uani 1 1 d . . . . .
C5 C 0.7060(5) 0.4233(5) 0.2272(5) 0.093(2) Uani 1 1 d . . . . .
H5 H 0.7009 0.4330 0.1706 0.111 Uiso 1 1 calc R U . . .
C4 C 0.6969(6) 0.3620(4) 0.2526(5) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.6848 0.3290 0.2136 0.115 Uiso 1 1 calc R U . . .
C19 C 0.7561(6) 0.4220(4) 0.9514(4) 0.104(3) Uani 1 1 d . . . . .
H19A H 0.8142 0.4003 0.9471 0.156 Uiso 1 1 calc R U . . .
H19B H 0.7124 0.3923 0.9754 0.156 Uiso 1 1 calc R U . . .
H19C H 0.7624 0.4602 0.9864 0.156 Uiso 1 1 calc R U . . .
C26 C 0.8891(5) 0.3215(4) 0.6656(6) 0.098(2) Uani 1 1 d . . . . .
H26 H 0.8876 0.3565 0.7077 0.118 Uiso 1 1 calc R U . . .
C42 C 1.0065(6) 0.5267(5) 0.6197(7) 0.124(3) Uani 1 1 d . . . . .
H42A H 0.9612 0.5128 0.5796 0.186 Uiso 1 1 calc R U . . .
H42B H 1.0533 0.4936 0.6244 0.186 Uiso 1 1 calc R U . . .
H42C H 1.0332 0.5675 0.6018 0.186 Uiso 1 1 calc R U . . .
C31 C 0.4917(6) 0.3442(5) 0.7090(6) 0.123(3) Uani 1 1 d . . . . .
H31A H 0.4512 0.3176 0.6756 0.184 Uiso 1 1 calc R U . . .
H31B H 0.4564 0.3734 0.7432 0.184 Uiso 1 1 calc R U . . .
H31C H 0.5285 0.3162 0.7441 0.184 Uiso 1 1 calc R U . . .
O2 O 0.3549(9) 0.4346(3) 0.9336(5) 0.233(6) Uani 1 1 d . . . . .
C43 C 1.0340(6) 0.5543(5) 0.7700(7) 0.129(3) Uani 1 1 d . . . . .
H43A H 1.0702 0.5909 0.7516 0.194 Uiso 1 1 calc R U . . .
H43B H 1.0731 0.5171 0.7807 0.194 Uiso 1 1 calc R U . . .
H43C H 1.0027 0.5661 0.8202 0.194 Uiso 1 1 calc R U . . .
C40 C 0.5846(6) 0.6661(6) 0.7694(6) 0.132(4) Uani 1 1 d . . . . .
H40A H 0.6244 0.6792 0.8145 0.199 Uiso 1 1 calc R U . . .
H40B H 0.5269 0.6522 0.7914 0.199 Uiso 1 1 calc R U . . .
H40C H 0.5753 0.7027 0.7323 0.199 Uiso 1 1 calc R U . . .
C44 C 0.4221(8) 0.3252(6) 0.9770(6) 0.127(3) Uani 1 1 d . . . . .
C27 C 0.9241(8) 0.2589(5) 0.7081(8) 0.167(5) Uani 1 1 d . . . . .
H27A H 0.8731 0.2321 0.7242 0.250 Uiso 1 1 calc R U . . .
H27B H 0.9595 0.2705 0.7567 0.250 Uiso 1 1 calc R U . . .
H27C H 0.9617 0.2347 0.6700 0.250 Uiso 1 1 calc R U . . .
C39 C 0.5727(6) 0.5993(6) 0.6453(7) 0.154(5) Uani 1 1 d . . . . .
H39A H 0.5567 0.6413 0.6218 0.231 Uiso 1 1 calc R U . . .
H39B H 0.5180 0.5755 0.6587 0.231 Uiso 1 1 calc R U . . .
H39C H 0.6075 0.5745 0.6057 0.231 Uiso 1 1 calc R U . . .
C28 C 0.9546(7) 0.3442(6) 0.5948(8) 0.149(4) Uani 1 1 d . . . . .
H28A H 0.9568 0.3109 0.5523 0.223 Uiso 1 1 calc R U . . .
H28B H 1.0149 0.3509 0.6176 0.223 Uiso 1 1 calc R U . . .
H28C H 0.9325 0.3847 0.5711 0.223 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
Ag01 C14 2.081(4) . ?
Ag01 N1 2.135(4) . ?
S1 O4 1.461(6) . ?
S1 O3 1.462(7) . ?
S1 O2 1.465(9) . ?
S1 C44 1.835(12) . ?
N3 C14 1.372(5) . ?
N3 C20 1.467(6) . ?
N3 C15 1.412(6) . ?
N2 C14 1.328(6) . ?
N2 C32 1.461(5) . ?
N2 C17 1.463(6) . ?
N1 C13 1.360(6) . ?
N1 C1 1.378(7) . ?
O1 C15 1.224(6) . ?
C20 C21 1.385(8) . ?
C20 C25 1.366(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(7) . ?
C36 C35 1.328(9) . ?
C32 C37 1.390(7) . ?
C32 C33 1.383(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.498(7) . ?
C13 C12 1.407(7) . ?
C13 C8 1.415(7) . ?
C37 C38 1.542(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.369(10) . ?
C1 C2 1.389(8) . ?
C1 C6 1.429(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.365(8) . ?
C15 C16 1.516(8) . ?
C8 C7 1.366(8) . ?
C8 C9 1.433(9) . ?
C33 C34 1.390(8) . ?
C33 C41 1.540(9) . ?
C21 C29 1.515(9) . ?
C21 C22 1.368(8) . ?
C25 C24 1.425(9) . ?
C25 C26 1.503(10) . ?
C34 H34 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.350(9) . ?
C16 C18 1.537(10) . ?
C16 C19 1.525(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.331(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.399(9) . ?
C29 H29 0.9800 . ?
C29 C30 1.506(9) . ?
C29 C31 1.498(10) . ?
C6 C5 1.425(9) . ?
C38 H38 0.9800 . ?
C38 C40 1.519(10) . ?
C38 C39 1.476(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.361(8) . ?
F3 C44 1.294(11) . ?
C41 H41 0.9800 . ?
C41 C42 1.474(11) . ?
C41 C43 1.544(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(11) . ?
F1 C44 1.372(12) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.330(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.421(11) . ?
C9 H9 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
F2 C44 1.239(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.316(11) . ?
C4 H4 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.526(11) . ?
C26 C28 1.559(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C14 Ag01 N1 177.35(16) . . ?
O4 S1 O2 116.9(5) . . ?
O4 S1 C44 104.0(5) . . ?
O3 S1 O4 111.4(5) . . ?
O3 S1 O2 118.5(6) . . ?
O3 S1 C44 104.0(4) . . ?
O2 S1 C44 98.9(6) . . ?
C14 N3 C20 115.7(4) . . ?
C14 N3 C15 125.3(4) . . ?
C15 N3 C20 118.7(4) . . ?
C14 N2 C32 118.7(4) . . ?
C14 N2 C17 123.6(4) . . ?
C32 N2 C17 116.9(4) . . ?
N3 C14 Ag01 121.5(3) . . ?
N2 C14 Ag01 122.0(3) . . ?
N2 C14 N3 116.5(4) . . ?
C13 N1 Ag01 119.7(3) . . ?
C13 N1 C1 119.8(4) . . ?
C1 N1 Ag01 120.5(4) . . ?
C21 C20 N3 118.3(4) . . ?
C25 C20 N3 117.7(5) . . ?
C25 C20 C21 124.0(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.6(6) . . ?
C37 C32 N2 119.4(4) . . ?
C33 C32 N2 119.0(4) . . ?
C33 C32 C37 121.5(5) . . ?
N2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
N2 C17 C16 113.6(4) . . ?
H17A C17 H17B 107.7 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
N1 C13 C12 119.9(5) . . ?
N1 C13 C8 121.4(5) . . ?
C12 C13 C8 118.7(5) . . ?
C36 C37 C38 120.4(5) . . ?
C32 C37 C36 117.7(5) . . ?
C32 C37 C38 121.8(4) . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 C6 120.2(5) . . ?
C2 C1 C6 119.6(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
N3 C15 C16 116.6(4) . . ?
O1 C15 N3 119.2(5) . . ?
O1 C15 C16 124.0(5) . . ?
C13 C8 C9 117.4(5) . . ?
C7 C8 C13 119.1(6) . . ?
C7 C8 C9 123.5(5) . . ?
C32 C33 C34 117.6(6) . . ?
C32 C33 C41 123.4(5) . . ?
C34 C33 C41 119.1(5) . . ?
C20 C21 C29 123.4(5) . . ?
C22 C21 C20 118.5(6) . . ?
C22 C21 C29 118.0(6) . . ?
C20 C25 C24 114.8(6) . . ?
C20 C25 C26 123.7(6) . . ?
C24 C25 C26 121.4(6) . . ?
C35 C34 C33 121.0(6) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C17 C16 C15 109.0(5) . . ?
C17 C16 C18 111.2(5) . . ?
C17 C16 C19 109.5(5) . . ?
C15 C16 C18 106.0(5) . . ?
C15 C16 C19 110.5(5) . . ?
C19 C16 C18 110.5(6) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 C25 122.2(7) . . ?
C23 C24 H24 118.9 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C21 C29 H29 107.3 . . ?
C30 C29 C21 114.5(6) . . ?
C30 C29 H29 107.3 . . ?
C31 C29 C21 109.7(6) . . ?
C31 C29 H29 107.3 . . ?
C31 C29 C30 110.6(6) . . ?
C7 C6 C1 118.5(5) . . ?
C7 C6 C5 123.6(6) . . ?
C5 C6 C1 117.9(7) . . ?
C37 C38 H38 108.5 . . ?
C40 C38 C37 110.2(6) . . ?
C40 C38 H38 108.5 . . ?
C39 C38 C37 113.9(6) . . ?
C39 C38 H38 108.5 . . ?
C39 C38 C40 107.1(6) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 C12 122.6(6) . . ?
C10 C11 H11 118.7 . . ?
C33 C41 H41 107.8 . . ?
C33 C41 C43 111.2(6) . . ?
C42 C41 C33 110.3(7) . . ?
C42 C41 H41 107.8 . . ?
C42 C41 C43 111.8(7) . . ?
C43 C41 H41 107.8 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C22 C23 H23 119.5 . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 H10 120.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C26 H26 107.8 . . ?
C25 C26 C27 110.7(7) . . ?
C25 C26 C28 111.4(8) . . ?
C27 C26 H26 107.8 . . ?
C27 C26 C28 111.4(8) . . ?
C28 C26 H26 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3 C44 S1 109.3(8) . . ?
F3 C44 F1 110.4(10) . . ?
F1 C44 S1 105.9(9) . . ?
F2 C44 S1 117.0(9) . . ?
F2 C44 F3 106.1(12) . . ?
F2 C44 F1 108.1(10) . . ?
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 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
Ag01 N1 C13 C12 1.3(6) . . . . ?
Ag01 N1 C13 C8 -177.2(4) . . . . ?
Ag01 N1 C1 C2 -4.7(7) . . . . ?
Ag01 N1 C1 C6 176.3(4) . . . . ?
N3 C20 C21 C29 0.1(8) . . . . ?
N3 C20 C21 C22 178.1(5) . . . . ?
N3 C20 C25 C24 -178.6(5) . . . . ?
N3 C20 C25 C26 -2.0(9) . . . . ?
N3 C15 C16 C17 -33.8(7) . . . . ?
N3 C15 C16 C18 85.9(6) . . . . ?
N3 C15 C16 C19 -154.3(6) . . . . ?
N2 C32 C37 C36 179.9(4) . . . . ?
N2 C32 C37 C38 -3.8(7) . . . . ?
N2 C32 C33 C34 -178.3(5) . . . . ?
N2 C32 C33 C41 1.7(8) . . . . ?
N2 C17 C16 C15 44.5(7) . . . . ?
N2 C17 C16 C18 -72.1(6) . . . . ?
N2 C17 C16 C19 165.5(5) . . . . ?
C14 N3 C20 C21 -85.1(6) . . . . ?
C14 N3 C20 C25 95.7(5) . . . . ?
C14 N3 C15 O1 -176.9(5) . . . . ?
C14 N3 C15 C16 8.2(8) . . . . ?
C14 N2 C32 C37 95.1(5) . . . . ?
C14 N2 C32 C33 -85.2(6) . . . . ?
C14 N2 C17 C16 -33.1(7) . . . . ?
N1 C13 C12 C11 -178.6(5) . . . . ?
N1 C13 C8 C7 1.4(8) . . . . ?
N1 C13 C8 C9 179.5(5) . . . . ?
N1 C1 C2 C3 -179.5(6) . . . . ?
N1 C1 C6 C7 0.3(8) . . . . ?
N1 C1 C6 C5 179.6(5) . . . . ?
O1 C15 C16 C17 151.6(6) . . . . ?
O1 C15 C16 C18 -88.6(7) . . . . ?
O1 C15 C16 C19 31.2(9) . . . . ?
C20 N3 C14 Ag01 0.9(5) . . . . ?
C20 N3 C14 N2 -178.0(4) . . . . ?
C20 N3 C15 O1 9.2(8) . . . . ?
C20 N3 C15 C16 -165.6(5) . . . . ?
C20 C21 C29 C30 128.7(7) . . . . ?
C20 C21 C29 C31 -106.3(7) . . . . ?
C20 C21 C22 C23 3.5(10) . . . . ?
C20 C25 C24 C23 -2.9(10) . . . . ?
C20 C25 C26 C27 121.5(8) . . . . ?
C20 C25 C26 C28 -114.1(8) . . . . ?
C36 C37 C38 C40 -45.1(8) . . . . ?
C36 C37 C38 C39 75.3(8) . . . . ?
C36 C35 C34 C33 -1.8(10) . . . . ?
C32 N2 C14 Ag01 -4.2(6) . . . . ?
C32 N2 C14 N3 174.7(4) . . . . ?
C32 N2 C17 C16 157.1(5) . . . . ?
C32 C37 C38 C40 138.7(6) . . . . ?
C32 C37 C38 C39 -100.9(7) . . . . ?
C32 C33 C34 C35 -0.6(9) . . . . ?
C32 C33 C41 C42 120.7(7) . . . . ?
C32 C33 C41 C43 -114.6(7) . . . . ?
C17 N2 C14 Ag01 -173.8(4) . . . . ?
C17 N2 C14 N3 5.1(7) . . . . ?
C17 N2 C32 C37 -94.5(6) . . . . ?
C17 N2 C32 C33 85.1(6) . . . . ?
C13 N1 C1 C2 178.0(5) . . . . ?
C13 N1 C1 C6 -0.9(7) . . . . ?
C13 C12 C11 C10 -0.2(10) . . . . ?
C13 C8 C7 C6 -2.0(9) . . . . ?
C13 C8 C9 C10 -1.8(9) . . . . ?
C37 C36 C35 C34 3.5(10) . . . . ?
C37 C32 C33 C34 1.3(8) . . . . ?
C37 C32 C33 C41 -178.7(5) . . . . ?
C35 C36 C37 C32 -2.7(8) . . . . ?
C35 C36 C37 C38 -179.1(6) . . . . ?
C1 N1 C13 C12 178.5(5) . . . . ?
C1 N1 C13 C8 0.1(7) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C1 C6 C5 C4 -0.1(11) . . . . ?
C12 C13 C8 C7 -177.1(5) . . . . ?
C12 C13 C8 C9 1.1(8) . . . . ?
C12 C11 C10 C9 -0.5(11) . . . . ?
C15 N3 C14 Ag01 -173.1(4) . . . . ?
C15 N3 C14 N2 8.1(7) . . . . ?
C15 N3 C20 C21 89.3(6) . . . . ?
C15 N3 C20 C25 -89.9(6) . . . . ?
C8 C13 C12 C11 -0.1(8) . . . . ?
C8 C7 C6 C1 1.3(9) . . . . ?
C8 C7 C6 C5 -178.1(6) . . . . ?
C33 C32 C37 C36 0.3(7) . . . . ?
C33 C32 C37 C38 176.6(5) . . . . ?
C21 C20 C25 C24 2.3(9) . . . . ?
C21 C20 C25 C26 178.9(6) . . . . ?
C25 C20 C21 C29 179.3(6) . . . . ?
C25 C20 C21 C22 -2.7(9) . . . . ?
C25 C24 C23 C22 4.0(12) . . . . ?
C34 C33 C41 C42 -59.2(8) . . . . ?
C34 C33 C41 C43 65.4(8) . . . . ?
C2 C1 C6 C7 -178.7(6) . . . . ?
C2 C1 C6 C5 0.7(8) . . . . ?
C2 C3 C4 C5 0.8(13) . . . . ?
C24 C25 C26 C27 -62.2(10) . . . . ?
C24 C25 C26 C28 62.3(9) . . . . ?
C24 C23 C22 C21 -4.2(12) . . . . ?
C7 C8 C9 C10 176.2(7) . . . . ?
C7 C6 C5 C4 179.2(7) . . . . ?
C29 C21 C22 C23 -178.4(7) . . . . ?
C6 C1 C2 C3 -0.6(9) . . . . ?
C6 C5 C4 C3 -0.6(13) . . . . ?
O4 S1 C44 F3 -63.8(9) . . . . ?
O4 S1 C44 F1 177.2(7) . . . . ?
O4 S1 C44 F2 56.7(11) . . . . ?
C11 C10 C9 C8 1.5(11) . . . . ?
C41 C33 C34 C35 179.4(6) . . . . ?
O3 S1 C44 F3 52.9(10) . . . . ?
O3 S1 C44 F1 -66.0(8) . . . . ?
O3 S1 C44 F2 173.5(10) . . . . ?
C22 C21 C29 C30 -49.3(8) . . . . ?
C22 C21 C29 C31 75.7(8) . . . . ?
C9 C8 C7 C6 180.0(6) . . . . ?
C26 C25 C24 C23 -179.6(8) . . . . ?
O2 S1 C44 F3 175.4(8) . . . . ?
O2 S1 C44 F1 56.4(7) . . . . ?
O2 S1 C44 F2 -64.1(11) . . . . ?

_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 0.000 0.000 0.500 382.8 51.2 ?
2 0.000 0.500 0.000 382.8 51.2 ?
3 0.469 0.000 0.244 7.2 0.0 ?
4 0.469 0.500 0.744 7.2 0.0 ?
5 0.531 0.000 0.756 7.2 0.0 ?
6 0.531 0.500 0.256 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
