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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SAMM_3_Cu_OTf_OX
_database_code_depnum_ccdc_archive 'CCDC 1953546'
loop_
_audit_author_name
_audit_author_address
"Daniel O'Hearn"
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT934_SAMM_3_Cu_OTf_OX    
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          6 Check
RESPONSE: During data collection, achieving adequate resolution proved to be challenging. As a result, a relatively large crystal was used as well as long exposure times, resulting in a number of strong reflections having an intensity above the linear range of the detector. This, combined with the need to collect a half sphere of data on a relatively large unit cell using CuK\a? radiation resulted in a lengthy data collection with more than 12000 unique reflections, and thus increased the chances for errors. Efforts were made to re-collect data on smaller crystals, but this resulted in inadequate resolution.
;
# Added during the CSD deposition process: Friday 20 December 2019 09:41 AM
# end Validation Reply Form

_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1269(3)
_cell_length_b                   13.1476(2)
_cell_length_c                   29.1917(6)
_cell_angle_alpha                97.3190(10)
_cell_angle_beta                 96.976(2)
_cell_angle_gamma                111.490(2)
_cell_volume                     3527.03(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    155
_cell_measurement_theta_max      66.656
_cell_measurement_theta_min      3.716
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1063 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8297. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44664
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.702
_diffrn_reflns_theta_max         66.702
_diffrn_reflns_theta_min         3.677
_diffrn_ambient_temperature      155
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Quest Cu'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10937
_reflns_number_total             12127
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         12127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.067
_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)+(0.0829P)²+6.6549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(C37A)=Sof(H37A)=Sof(C35A)=Sof(H35A)=Sof(C38A)=
 Sof(H38A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34A(H34A), C37A(H37A), C35A(H35A), C38A(H38A),
 C38B(H38B), C37B(H37B), C34B(H34B), C35B(H35B), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58),
  C59(H59), C60(H60), C65(H65), C66(H66), C67(H67), C68(H68), C73(H73),
 C74(H74), C75(H75), C76(H76)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C78(H78A,
 H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.48606(5) 0.72200(4) 0.25258(2) 0.03090(16) Uani 1 1 d . . . . .
S1 S 0.89893(8) 0.85962(6) 0.31813(3) 0.0323(2) Uani 1 1 d . . . . .
S2 S 0.09311(9) 0.60139(7) 0.18316(3) 0.0364(2) Uani 1 1 d . . . . .
F1 F 0.9489(3) 1.06428(18) 0.30711(8) 0.0617(7) Uani 1 1 d . . . . .
F2 F 1.0553(3) 1.0522(2) 0.37285(9) 0.0692(7) Uani 1 1 d . . . . .
F3 F 0.8276(3) 1.0143(2) 0.36099(9) 0.0608(6) Uani 1 1 d . . . . .
F4 F 0.1518(3) 0.4437(2) 0.13665(9) 0.0783(8) Uani 1 1 d . . . . .
F5 F -0.0732(3) 0.4200(2) 0.12357(10) 0.0894(10) Uani 1 1 d . . . . .
F6 F 0.0205(3) 0.39065(19) 0.18742(9) 0.0639(7) Uani 1 1 d . . . . .
O1 O 0.7604(2) 0.82342(18) 0.28706(8) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.8912(3) 0.8097(2) 0.35932(9) 0.0522(7) Uani 1 1 d . . . . .
O3 O 1.0184(3) 0.8663(2) 0.29540(10) 0.0517(7) Uani 1 1 d . . . . .
O4 O 0.2285(2) 0.62664(18) 0.21422(7) 0.0321(5) Uani 1 1 d . . . . .
O5 O 0.1072(4) 0.6582(3) 0.14401(11) 0.0664(9) Uani 1 1 d . . . . .
O6 O -0.0242(3) 0.5972(3) 0.20662(11) 0.0571(7) Uani 1 1 d . . . . .
N1 N 0.5485(3) 0.6846(2) 0.19154(9) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.4929(3) 0.8679(2) 0.23377(9) 0.0295(6) Uani 1 1 d . . . . .
N3 N 0.4262(3) 0.7619(2) 0.31399(9) 0.0300(6) Uani 1 1 d . . . . .
N4 N 0.4860(3) 0.5778(2) 0.27161(9) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.4655(4) 0.6750(3) 0.15040(11) 0.0310(7) Uani 1 1 d . . . . .
H1 H 0.376609 0.683835 0.150874 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5031(4) 0.6530(3) 0.10754(11) 0.0330(7) Uani 1 1 d . . . . .
H2 H 0.439338 0.645075 0.079387 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6343(3) 0.6424(2) 0.10533(10) 0.0283(6) Uani 1 1 d . . . . .
C4 C 0.7191(4) 0.6513(3) 0.14825(11) 0.0319(7) Uani 1 1 d . . . . .
H4 H 0.809037 0.643759 0.148850 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6728(4) 0.6709(3) 0.18984(11) 0.0333(7) Uani 1 1 d . . . . .
H5 H 0.731694 0.674972 0.218501 0.040 Uiso 1 1 calc R . . . .
C6 C 0.6804(4) 0.6215(3) 0.05998(11) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.6216(5) 0.6464(3) 0.01980(13) 0.0479(9) Uani 1 1 d . . . . .
H7 H 0.549877 0.676738 0.021199 0.057 Uiso 1 1 calc R . . . .
C8 C 0.6657(6) 0.6279(4) -0.02256(14) 0.0648(13) Uani 1 1 d . . . . .
H8 H 0.624234 0.645788 -0.049790 0.078 Uiso 1 1 calc R . . . .
C9 C 0.7683(6) 0.5841(4) -0.02540(16) 0.0661(13) Uani 1 1 d . . . . .
H9 H 0.798877 0.571893 -0.054381 0.079 Uiso 1 1 calc R . . . .
C10 C 0.8268(5) 0.5578(4) 0.01416(18) 0.0670(13) Uani 1 1 d . . . . .
H10 H 0.897385 0.526518 0.012271 0.080 Uiso 1 1 calc R . . . .
C11 C 0.7844(5) 0.5762(4) 0.05662(15) 0.0500(9) Uani 1 1 d . . . . .
H11 H 0.826406 0.557958 0.083652 0.060 Uiso 1 1 calc R . . . .
C12 C 0.3767(4) 0.8936(3) 0.22830(12) 0.0354(7) Uani 1 1 d . . . . .
H12 H 0.288712 0.843258 0.234512 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3794(4) 0.9907(3) 0.21390(12) 0.0345(7) Uani 1 1 d . . . . .
H13 H 0.293723 1.005113 0.210283 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5054(3) 1.0672(3) 0.20473(10) 0.0279(6) Uani 1 1 d . . . . .
C15 C 0.6271(4) 1.0400(3) 0.21115(12) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.717071 1.089423 0.205850 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6158(4) 0.9409(3) 0.22522(12) 0.0346(7) Uani 1 1 d . . . . .
H16 H 0.699469 0.923919 0.229010 0.042 Uiso 1 1 calc R . . . .
C17 C 0.5098(3) 1.1710(3) 0.18874(11) 0.0312(7) Uani 1 1 d . . . . .
C18 C 0.3863(4) 1.1725(3) 0.16229(13) 0.0390(8) Uani 1 1 d . . . . .
H18 H 0.299764 1.107535 0.154654 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3905(4) 1.2695(3) 0.14718(14) 0.0456(9) Uani 1 1 d . . . . .
H19 H 0.306408 1.270139 0.129036 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5147(4) 1.3648(3) 0.15811(13) 0.0436(9) Uani 1 1 d . . . . .
H20 H 0.516274 1.430637 0.147614 0.052 Uiso 1 1 calc R . . . .
C21 C 0.6369(4) 1.3636(3) 0.18444(14) 0.0456(9) Uani 1 1 d . . . . .
H21 H 0.722827 1.429022 0.192241 0.055 Uiso 1 1 calc R . . . .
C22 C 0.6342(4) 1.2672(3) 0.19950(13) 0.0386(8) Uani 1 1 d . . . . .
H22 H 0.718834 1.267052 0.217470 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2919(4) 0.7542(3) 0.31709(11) 0.0348(7) Uani 1 1 d . . . . .
H23 H 0.219877 0.724492 0.289468 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2531(4) 0.7872(3) 0.35832(11) 0.0329(7) Uani 1 1 d . . . . .
H24 H 0.156939 0.781779 0.358445 0.040 Uiso 1 1 calc R . . . .
C25 C 0.3546(3) 0.8287(2) 0.39984(10) 0.0273(6) Uani 1 1 d . . . . .
C26 C 0.4926(4) 0.8337(3) 0.39667(11) 0.0310(7) Uani 1 1 d . . . . .
H26 H 0.565569 0.859992 0.424020 0.037 Uiso 1 1 calc R . . . .
C27 C 0.5239(4) 0.8008(3) 0.35408(11) 0.0314(7) Uani 1 1 d . . . . .
H27 H 0.619463 0.805874 0.352960 0.038 Uiso 1 1 calc R . . . .
C28 C 0.3149(4) 0.8628(3) 0.44471(11) 0.0329(7) Uani 1 1 d . . . . .
C29 C 0.2048(4) 0.9024(3) 0.44514(14) 0.0469(9) Uani 1 1 d . . . . .
H29 H 0.155925 0.909275 0.416525 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1667(5) 0.9317(4) 0.48733(19) 0.0672(14) Uani 1 1 d . . . . .
H30 H 0.092912 0.960076 0.487550 0.081 Uiso 1 1 calc R . . . .
C31 C 0.2348(6) 0.9202(4) 0.52897(17) 0.0714(15) Uani 1 1 d . . . . .
H31 H 0.205625 0.937872 0.557638 0.086 Uiso 1 1 calc R . . . .
C32 C 0.3444(6) 0.8833(4) 0.52884(14) 0.0687(14) Uani 1 1 d . . . . .
H32 H 0.392720 0.876938 0.557667 0.082 Uiso 1 1 calc R . . . .
C33 C 0.3861(5) 0.8549(3) 0.48703(12) 0.0469(9) Uani 1 1 d . . . . .
H33 H 0.463254 0.830113 0.487405 0.056 Uiso 1 1 calc R . . . .
C34A C 0.3807(4) 0.4790(3) 0.25272(14) 0.0372(10) Uani 0.911(7) 1 d . . P A 1
H34A H 0.305336 0.477059 0.229382 0.045 Uiso 0.911(7) 1 calc R . P A 1
C37A C 0.5930(4) 0.4805(3) 0.31802(15) 0.0358(10) Uani 0.911(7) 1 d . . P A 1
H37A H 0.670135 0.483998 0.341037 0.043 Uiso 0.911(7) 1 calc R . P A 1
C35A C 0.3746(4) 0.3792(3) 0.26502(14) 0.0355(10) Uani 0.911(7) 1 d . . P A 1
H35A H 0.296587 0.311555 0.250559 0.043 Uiso 0.911(7) 1 calc R . P A 1
C38A C 0.5912(4) 0.5759(3) 0.30437(15) 0.0370(10) Uani 0.911(7) 1 d . . P A 1
H38A H 0.667983 0.644380 0.318681 0.044 Uiso 0.911(7) 1 calc R . P A 1
C38B C 0.594(6) 0.566(5) 0.274(2) 0.065(15) Uiso 0.089(7) 1 d . . P A 2
H38B H 0.675105 0.619491 0.265177 0.078 Uiso 0.089(7) 1 calc R . P A 2
C37B C 0.608(5) 0.471(4) 0.2891(18) 0.042(10) Uiso 0.089(7) 1 d . . P A 2
H37B H 0.699789 0.465976 0.293346 0.050 Uiso 0.089(7) 1 calc R . P A 2
C34B C 0.356(6) 0.516(5) 0.276(2) 0.059(14) Uiso 0.089(7) 1 d . . P A 2
H34B H 0.272684 0.532482 0.269961 0.071 Uiso 0.089(7) 1 calc R . P A 2
C35B C 0.361(4) 0.417(4) 0.2926(15) 0.037(10) Uiso 0.089(7) 1 d . . P A 2
H35B H 0.274287 0.369318 0.300638 0.045 Uiso 0.089(7) 1 calc R . P A 2
C36 C 0.4831(3) 0.3793(3) 0.29848(10) 0.0278(6) Uani 1 1 d . . . . .
C39 C 0.4842(4) 0.2753(3) 0.31254(11) 0.0303(7) Uani 1 1 d . . . . .
C40 C 0.3563(4) 0.1861(3) 0.31309(13) 0.0404(8) Uani 1 1 d . . . . .
H40 H 0.266249 0.191853 0.304245 0.048 Uiso 1 1 calc R . . . .
C41 C 0.3593(4) 0.0890(3) 0.32645(14) 0.0454(9) Uani 1 1 d . . . . .
H41 H 0.271580 0.029255 0.326993 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4884(4) 0.0793(3) 0.33880(13) 0.0425(8) Uani 1 1 d . . . . .
H42 H 0.490094 0.012723 0.347695 0.051 Uiso 1 1 calc R . . . .
C43 C 0.6150(4) 0.1657(3) 0.33832(13) 0.0429(8) Uani 1 1 d . . . . .
H43 H 0.704313 0.158658 0.347007 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6142(4) 0.2635(3) 0.32525(12) 0.0376(8) Uani 1 1 d . . . . .
H44 H 0.702836 0.322727 0.324986 0.045 Uiso 1 1 calc R . . . .
C45 C 0.9330(4) 1.0044(3) 0.34101(12) 0.0405(8) Uani 1 1 d . . . . .
C46 C 0.0460(5) 0.4570(3) 0.15628(13) 0.0497(10) Uani 1 1 d . . . . .
C47 C 0.3832(6) 0.5546(5) 0.4298(3) 0.093(2) Uani 1 1 d . . . . .
H47A H 0.315091 0.591608 0.427953 0.139 Uiso 1 1 calc GR . . . .
H47B H 0.339969 0.484532 0.440918 0.139 Uiso 1 1 calc GR . . . .
H47C H 0.405829 0.539086 0.398596 0.139 Uiso 1 1 calc GR . . . .
C48 C 0.5197(4) 0.6290(3) 0.46343(18) 0.0566(11) Uani 1 1 d . . . . .
C49 C 0.6465(4) 0.6741(3) 0.44614(15) 0.0487(9) Uani 1 1 d . . . . .
H49 H 0.644548 0.654379 0.413529 0.058 Uiso 1 1 calc R . . . .
C50 C 0.7731(5) 0.7450(4) 0.47372(16) 0.0549(10) Uani 1 1 d . . . . .
H50 H 0.857347 0.773410 0.460403 0.066 Uiso 1 1 calc R . . . .
C51 C 0.7789(6) 0.7752(4) 0.52053(18) 0.0662(12) Uani 1 1 d . . . . .
H51 H 0.866886 0.825461 0.539930 0.079 Uiso 1 1 calc R . . . .
C52 C 0.6578(7) 0.7330(5) 0.53951(17) 0.0737(15) Uani 1 1 d . . . . .
H52 H 0.662941 0.754277 0.572228 0.088 Uiso 1 1 calc R . . . .
C53 C 0.5249(6) 0.6584(4) 0.5117(2) 0.0691(14) Uani 1 1 d . . . . .
C54 C 0.3915(8) 0.6123(6) 0.5326(3) 0.122(3) Uani 1 1 d . . . . .
H54A H 0.315533 0.632313 0.517101 0.183 Uiso 1 1 calc GR . . . .
H54B H 0.413554 0.643312 0.566254 0.183 Uiso 1 1 calc GR . . . .
H54C H 0.358483 0.531069 0.528011 0.183 Uiso 1 1 calc GR . . . .
C55 C -0.0452(5) 0.5844(4) 0.41587(19) 0.0682(13) Uani 1 1 d . . . . .
H55A H -0.129320 0.545701 0.429527 0.102 Uiso 1 1 calc GR . . . .
H55B H -0.060962 0.643053 0.401196 0.102 Uiso 1 1 calc GR . . . .
H55C H 0.040820 0.617709 0.440651 0.102 Uiso 1 1 calc GR . . . .
C56 C -0.0244(4) 0.5047(3) 0.38022(15) 0.0483(9) Uani 1 1 d . . . . .
C57 C -0.0239(5) 0.5197(4) 0.33448(17) 0.0604(11) Uani 1 1 d . . . . .
H57 H -0.038635 0.582633 0.326007 0.072 Uiso 1 1 calc R . . . .
C58 C -0.0032(6) 0.4479(6) 0.30069(19) 0.090(2) Uani 1 1 d . . . . .
H58 H -0.003177 0.461139 0.269448 0.108 Uiso 1 1 calc R . . . .
C59 C 0.0183(7) 0.3530(5) 0.3129(2) 0.0876(18) Uani 1 1 d . . . . .
H59 H 0.032473 0.301315 0.290201 0.105 Uiso 1 1 calc R . . . .
C60 C 0.0178(5) 0.3388(4) 0.3580(2) 0.0753(15) Uani 1 1 d . . . . .
H60 H 0.033979 0.276326 0.366448 0.090 Uiso 1 1 calc R . . . .
C61 C -0.0046(4) 0.4093(3) 0.39233(16) 0.0497(9) Uani 1 1 d . . . . .
C62 C -0.0080(6) 0.3877(5) 0.44078(19) 0.0737(14) Uani 1 1 d . . . . .
H62A H 0.060022 0.453728 0.463058 0.111 Uiso 1 1 calc GR . . . .
H62B H 0.019424 0.324406 0.443979 0.111 Uiso 1 1 calc GR . . . .
H62C H -0.105635 0.370586 0.447388 0.111 Uiso 1 1 calc GR . . . .
C63 C 0.6025(8) 0.8944(6) -0.0210(2) 0.0938(19) Uani 1 1 d . . . . .
H63A H 0.642130 0.975659 -0.012055 0.141 Uiso 1 1 calc GR . . . .
H63B H 0.577166 0.873129 -0.055343 0.141 Uiso 1 1 calc GR . . . .
H63C H 0.674624 0.866052 -0.009371 0.141 Uiso 1 1 calc GR . . . .
C64 C 0.4734(6) 0.8472(5) -0.00069(18) 0.0712(14) Uani 1 1 d . . . . .
C65 C 0.3420(7) 0.7739(5) -0.0301(2) 0.0805(17) Uani 1 1 d . . . . .
H65 H 0.337034 0.754958 -0.062942 0.097 Uiso 1 1 calc R . . . .
C66 C 0.2210(8) 0.7305(6) -0.0100(3) 0.098(2) Uani 1 1 d . . . . .
H66 H 0.132584 0.682294 -0.029762 0.118 Uiso 1 1 calc R . . . .
C67 C 0.2241(7) 0.7544(5) 0.0371(3) 0.0882(18) Uani 1 1 d . . . . .
H67 H 0.140258 0.721789 0.050131 0.106 Uiso 1 1 calc R . . . .
C68 C 0.3525(6) 0.8274(5) 0.0653(2) 0.0771(15) Uani 1 1 d . . . . .
H68 H 0.355196 0.846396 0.098053 0.093 Uiso 1 1 calc R . . . .
C69 C 0.4796(6) 0.8745(4) 0.04700(16) 0.0662(13) Uani 1 1 d . . . . .
C70 C 0.6155(6) 0.9495(6) 0.0807(2) 0.0891(18) Uani 1 1 d . . . . .
H70A H 0.687583 0.916128 0.080322 0.134 Uiso 1 1 calc GR . . . .
H70B H 0.594211 0.959029 0.112412 0.134 Uiso 1 1 calc GR . . . .
H70C H 0.653239 1.022100 0.071162 0.134 Uiso 1 1 calc GR . . . .
C71 C 1.0021(6) 0.9134(5) 0.05500(19) 0.0777(15) Uani 1 1 d . . . . .
H71A H 0.920443 0.914547 0.033602 0.117 Uiso 1 1 calc GR . . . .
H71B H 0.993781 0.836406 0.053782 0.117 Uiso 1 1 calc GR . . . .
H71C H 1.092542 0.956816 0.045502 0.117 Uiso 1 1 calc GR . . . .
C72 C 1.0014(4) 0.9634(3) 0.10454(15) 0.0486(9) Uani 1 1 d . . . . .
C73 C 0.9985(5) 0.9035(5) 0.1394(2) 0.0705(14) Uani 1 1 d . . . . .
H73 H 0.996726 0.830419 0.132376 0.085 Uiso 1 1 calc R . . . .
C74 C 0.9982(5) 0.9469(6) 0.1844(2) 0.0837(19) Uani 1 1 d . . . . .
H74 H 0.997579 0.904346 0.208348 0.100 Uiso 1 1 calc R . . . .
C75 C 0.9987(5) 1.0521(7) 0.19520(17) 0.0827(19) Uani 1 1 d . . . . .
H75 H 0.997948 1.082055 0.226501 0.099 Uiso 1 1 calc R . . . .
C76 C 1.0004(5) 1.1149(4) 0.15944(17) 0.0642(12) Uani 1 1 d . . . . .
H76 H 1.000020 1.187315 0.166369 0.077 Uiso 1 1 calc R . . . .
C77 C 1.0027(4) 1.0697(3) 0.11376(14) 0.0458(9) Uani 1 1 d . . . . .
C78 C 1.0066(6) 1.1380(4) 0.07569(18) 0.0734(14) Uani 1 1 d . . . . .
H78A H 1.092573 1.147426 0.061731 0.110 Uiso 1 1 calc GR . . . .
H78B H 1.009686 1.211185 0.089265 0.110 Uiso 1 1 calc GR . . . .
H78C H 0.919943 1.099809 0.051389 0.110 Uiso 1 1 calc GR . . . .


_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 O1 2.602(2) . ?
Cu1 O4 2.483(2) . ?
Cu1 N1 2.023(3) . ?
Cu1 N2 2.041(3) . ?
Cu1 N3 2.028(3) . ?
Cu1 N4 2.042(3) . ?
S1 O1 1.452(2) . ?
S1 O2 1.438(3) . ?
S1 O3 1.430(3) . ?
S1 C45 1.824(4) . ?
S2 O4 1.449(2) . ?
S2 O5 1.437(3) . ?
S2 O6 1.429(3) . ?
S2 C46 1.820(4) . ?
F1 C45 1.330(4) . ?
F2 C45 1.339(4) . ?
F3 C45 1.316(4) . ?
F4 C46 1.330(5) . ?
F5 C46 1.333(5) . ?
F6 C46 1.322(5) . ?
N1 C1 1.343(4) . ?
N1 C5 1.341(4) . ?
N2 C12 1.335(4) . ?
N2 C16 1.339(4) . ?
N3 C23 1.342(4) . ?
N3 C27 1.344(4) . ?
N4 C34A 1.338(5) . ?
N4 C38A 1.352(5) . ?
N4 C38B 1.16(6) . ?
N4 C34B 1.30(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.396(4) . ?
C3 C6 1.483(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 C11 1.394(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 C15 1.402(4) . ?
C14 C17 1.486(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 C22 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(4) . ?
C25 C26 1.389(5) . ?
C25 C28 1.480(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C33 1.389(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.365(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.385(5) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.369(5) . ?
C37A C36 1.379(5) . ?
C35A H35A 0.9500 . ?
C35A C36 1.378(5) . ?
C38A H38A 0.9500 . ?
C38B H38B 0.9500 . ?
C38B C37B 1.42(7) . ?
C37B H37B 0.9500 . ?
C37B C36 1.47(4) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.46(7) . ?
C35B H35B 0.9500 . ?
C35B C36 1.49(4) . ?
C36 C39 1.481(4) . ?
C39 C40 1.396(5) . ?
C39 C44 1.393(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.506(7) . ?
C48 C49 1.390(6) . ?
C48 C53 1.402(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.357(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.362(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.365(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.413(8) . ?
C53 C54 1.503(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.471(6) . ?
C56 C57 1.374(6) . ?
C56 C61 1.421(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.366(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.423(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.353(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(7) . ?
C61 C62 1.480(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.461(8) . ?
C64 C65 1.417(8) . ?
C64 C69 1.380(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.365(10) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.413(8) . ?
C69 C70 1.504(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.512(6) . ?
C72 C73 1.361(6) . ?
C72 C77 1.385(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.363(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.409(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(6) . ?
C77 C78 1.510(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
O4 Cu1 O1 176.05(7) . . ?
N1 Cu1 O1 85.78(9) . . ?
N1 Cu1 O4 90.57(9) . . ?
N1 Cu1 N2 88.54(10) . . ?
N1 Cu1 N3 179.09(11) . . ?
N1 Cu1 N4 90.79(10) . . ?
N2 Cu1 O1 87.45(9) . . ?
N2 Cu1 O4 90.97(9) . . ?
N2 Cu1 N4 178.22(11) . . ?
N3 Cu1 O1 93.48(9) . . ?
N3 Cu1 O4 90.15(9) . . ?
N3 Cu1 N2 90.89(10) . . ?
N3 Cu1 N4 89.76(10) . . ?
N4 Cu1 O1 90.85(9) . . ?
N4 Cu1 O4 90.69(9) . . ?
O1 S1 C45 101.89(15) . . ?
O2 S1 O1 113.27(15) . . ?
O2 S1 C45 103.56(17) . . ?
O3 S1 O1 115.44(15) . . ?
O3 S1 O2 116.21(18) . . ?
O3 S1 C45 103.99(17) . . ?
O4 S2 C46 102.00(16) . . ?
O5 S2 O4 114.04(16) . . ?
O5 S2 C46 103.60(19) . . ?
O6 S2 O4 114.53(16) . . ?
O6 S2 O5 116.5(2) . . ?
O6 S2 C46 103.69(19) . . ?
S1 O1 Cu1 161.44(14) . . ?
S2 O4 Cu1 160.63(14) . . ?
C1 N1 Cu1 119.9(2) . . ?
C5 N1 Cu1 122.9(2) . . ?
C5 N1 C1 117.2(3) . . ?
C12 N2 Cu1 122.3(2) . . ?
C12 N2 C16 117.4(3) . . ?
C16 N2 Cu1 120.3(2) . . ?
C23 N3 Cu1 123.3(2) . . ?
C23 N3 C27 116.7(3) . . ?
C27 N3 Cu1 120.0(2) . . ?
C34A N4 Cu1 122.0(2) . . ?
C34A N4 C38A 115.6(3) . . ?
C38A N4 Cu1 122.4(2) . . ?
C38B N4 Cu1 116(3) . . ?
C38B N4 C34B 134(4) . . ?
C34B N4 Cu1 109(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.2(3) . . ?
C2 C3 C6 121.9(3) . . ?
C4 C3 C6 121.9(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 120.9(3) . . ?
C7 C6 C11 118.1(3) . . ?
C11 C6 C3 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
N2 C12 H12 118.7 . . ?
N2 C12 C13 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.0(3) . . ?
C13 C14 C17 121.6(3) . . ?
C15 C14 C17 122.4(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 123.3(3) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C14 119.6(3) . . ?
C22 C17 C14 121.5(3) . . ?
C22 C17 C18 118.9(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 121.0(3) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N3 C23 H23 118.3 . . ?
N3 C23 C24 123.3(3) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C28 121.1(3) . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 C28 122.5(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
N3 C27 C26 123.3(3) . . ?
N3 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C29 C28 C25 120.6(3) . . ?
C33 C28 C25 120.4(3) . . ?
C33 C28 C29 119.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N4 C34A H34A 117.9 . . ?
N4 C34A C35A 124.1(3) . . ?
C35A C34A H34A 117.9 . . ?
C38A C37A H37A 119.9 . . ?
C38A C37A C36 120.2(3) . . ?
C36 C37A H37A 119.9 . . ?
C34A C35A H35A 120.4 . . ?
C36 C35A C34A 119.2(3) . . ?
C36 C35A H35A 120.4 . . ?
N4 C38A C37A 123.5(3) . . ?
N4 C38A H38A 118.2 . . ?
C37A C38A H38A 118.2 . . ?
N4 C38B H38B 119.6 . . ?
N4 C38B C37B 121(5) . . ?
C37B C38B H38B 119.6 . . ?
C38B C37B H37B 119.0 . . ?
C38B C37B C36 122(4) . . ?
C36 C37B H37B 119.0 . . ?
N4 C34B H34B 125.9 . . ?
N4 C34B C35B 108(4) . . ?
C35B C34B H34B 125.9 . . ?
C34B C35B H35B 115.5 . . ?
C34B C35B C36 129(4) . . ?
C36 C35B H35B 115.5 . . ?
C37A C36 C39 120.8(3) . . ?
C35A C36 C37A 117.3(3) . . ?
C35A C36 C39 121.8(3) . . ?
C37B C36 C35B 105(2) . . ?
C37B C36 C39 126.1(17) . . ?
C39 C36 C35B 128.5(16) . . ?
C40 C39 C36 121.5(3) . . ?
C44 C39 C36 120.4(3) . . ?
C44 C39 C40 118.1(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44 119.8 . . ?
F1 C45 S1 111.4(2) . . ?
F1 C45 F2 106.4(3) . . ?
F2 C45 S1 111.2(3) . . ?
F3 C45 S1 112.2(3) . . ?
F3 C45 F1 107.5(3) . . ?
F3 C45 F2 107.8(3) . . ?
F4 C46 S2 111.8(3) . . ?
F4 C46 F5 108.5(3) . . ?
F5 C46 S2 111.1(3) . . ?
F6 C46 S2 111.8(3) . . ?
F6 C46 F4 106.5(4) . . ?
F6 C46 F5 106.8(4) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 119.1(5) . . ?
C49 C48 C53 117.7(4) . . ?
C53 C48 C47 123.1(5) . . ?
C48 C49 H49 118.5 . . ?
C50 C49 C48 123.0(4) . . ?
C50 C49 H49 118.5 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(5) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(5) . . ?
C53 C52 H52 119.2 . . ?
C48 C53 C52 118.1(4) . . ?
C48 C53 C54 120.3(6) . . ?
C52 C53 C54 121.6(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C57 C56 C55 121.4(4) . . ?
C57 C56 C61 118.1(4) . . ?
C61 C56 C55 120.5(4) . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.8(5) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 H58 120.5 . . ?
C57 C58 C59 119.1(5) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 121.1 . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 H59 121.1 . . ?
C59 C60 H60 118.0 . . ?
C59 C60 C61 124.0(6) . . ?
C61 C60 H60 118.0 . . ?
C56 C61 C62 120.3(4) . . ?
C60 C61 C56 118.2(4) . . ?
C60 C61 C62 121.5(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C65 C64 C63 119.8(6) . . ?
C69 C64 C63 120.0(6) . . ?
C69 C64 C65 120.3(6) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.7(6) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 118.7 . . ?
C67 C66 C65 122.5(7) . . ?
C67 C66 H66 118.7 . . ?
C66 C67 H67 120.9 . . ?
C66 C67 C68 118.2(7) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(6) . . ?
C69 C68 H68 119.0 . . ?
C64 C69 C68 118.3(5) . . ?
C64 C69 C70 123.5(5) . . ?
C68 C69 C70 118.2(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C73 C72 C71 119.9(5) . . ?
C73 C72 C77 120.7(4) . . ?
C77 C72 C71 119.4(4) . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.0(5) . . ?
C74 C73 H73 119.5 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.4(5) . . ?
C75 C74 H74 119.8 . . ?
C74 C75 H75 120.3 . . ?
C74 C75 C76 119.4(5) . . ?
C76 C75 H75 120.3 . . ?
C75 C76 H76 120.3 . . ?
C77 C76 C75 119.5(5) . . ?
C77 C76 H76 120.3 . . ?
C72 C77 C76 119.0(4) . . ?
C72 C77 C78 121.7(4) . . ?
C76 C77 C78 119.2(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

_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_SAMM_3_Cu_OTf_OX_EB
_database_code_depnum_ccdc_archive 'CCDC 1953547'
loop_
_audit_author_name
_audit_author_address
"Daniel O'Hearn"
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.249(4)
_cell_length_b                   13.097(3)
_cell_length_c                   15.188(4)
_cell_angle_alpha                72.156(11)
_cell_angle_beta                 73.950(16)
_cell_angle_gamma                68.985(15)
_cell_volume                     1779.5(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.716
_cell_measurement_theta_min      2.820
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0534 before and 0.0465 after correction. The Ratio of minimum to maximum transmission is 0.9114. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34925
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.669
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Quest Mo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7561
_reflns_number_total             9013
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0898P)²+1.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13B)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=FVAR(1)
 Sof(C24B)=Sof(C25B)=Sof(C20B)=Sof(H20D)=Sof(C21B)=Sof(H21B)=Sof(C22B)=
 Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C26A)=Sof(C21A)=Sof(C22A)=
 Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C35B)=Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=
 Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(3)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C10A(H10A),
 C10B(H10B), C11(H11), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B),
 C13A(H13A), C13B(H13B), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C20B(H20D), C21B(H21B),
 C22B(H22B), C23B(H23B), C34A(H34A), C35A(H35A), C32A(H32A), C33A(H33A),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B)
3.b Fitted hexagon refined as free rotating group:
 C26A(C21A,C22A,C23A,C24A,C25A), C24B(C25B,C20B,C21B,C22B,C23B), C34A(C35A,
 C36A,C31A,C32A,C33A), C35B(C30B,C31B,C32B,C33B,C34B)
3.c Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C27A(H27A,H27B,H27C), C26B(H26A,H26B,H26C), C27B(H27D,
 H27E,H27F), C30A(H30A,H30B,H30C), C37A(H37A,H37B,H37C), C36B(H36A,H36B,H36C),
 C37B(H37D,H37E,H37F)
;
_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
Cu1 Cu 1.000000 0.000000 0.500000 0.03683(14) Uani 1 2 d S T P A .
S1 S 0.60390(8) 0.05968(6) 0.64017(5) 0.0490(2) Uani 1 1 d . . . . .
F1 F 0.4437(3) 0.1969(3) 0.7491(2) 0.1113(11) Uani 1 1 d . . . . .
F2 F 0.6659(3) 0.1820(2) 0.72188(16) 0.0800(7) Uani 1 1 d . . . . .
F3 F 0.5424(3) 0.27687(17) 0.61574(17) 0.0770(6) Uani 1 1 d . . . . .
O1 O 0.73821(18) 0.05945(15) 0.57701(12) 0.0376(4) Uani 1 1 d . . . . .
O2 O 0.4868(3) 0.0825(3) 0.5963(2) 0.0823(9) Uani 1 1 d . . . . .
O3 O 0.6155(4) -0.0300(2) 0.7228(2) 0.0902(10) Uani 1 1 d . . . . .
N1 N 0.9370(2) 0.02352(16) 0.37795(13) 0.0335(4) Uani 1 1 d . . . . .
N2 N 0.9961(2) 0.16430(16) 0.46255(13) 0.0342(4) Uani 1 1 d . . . . .
C1 C 1.0261(3) 0.0387(2) 0.29540(18) 0.0428(6) Uani 1 1 d . . . . .
H1 H 1.118568 0.039255 0.295447 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9903(3) 0.0537(3) 0.21042(17) 0.0441(6) Uani 1 1 d . . . . .
H2 H 1.058189 0.062999 0.153891 0.053 Uiso 1 1 calc R . . . .
C3 C 0.8558(2) 0.05524(17) 0.20663(15) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.7637(3) 0.0395(3) 0.29208(19) 0.0488(7) Uani 1 1 d . . . . .
H4 H 0.670408 0.039347 0.293823 0.059 Uiso 1 1 calc R . . . .
C5 C 0.8072(3) 0.0240(3) 0.37470(19) 0.0586(9) Uani 1 1 d . . . . .
H5 H 0.741857 0.013211 0.432321 0.070 Uiso 1 1 calc R . . . .
C6 C 0.8116(3) 0.0715(2) 0.11732(17) 0.0364(5) Uani 1 1 d . . . . .
C7 C 0.8764(5) 0.1274(4) 0.0331(2) 0.0725(11) Uani 1 1 d . . . . .
H7 H 0.952164 0.153663 0.031975 0.087 Uiso 1 1 calc R . . . .
C8 C 0.8304(6) 0.1449(6) -0.0497(3) 0.1024(18) Uani 1 1 d . . . . .
H8 H 0.874757 0.183921 -0.107170 0.123 Uiso 1 1 calc R . . . .
C9 C 0.7232(5) 0.1073(4) -0.0499(3) 0.0843(14) Uani 1 1 d . . . . .
H9 H 0.690935 0.121828 -0.106740 0.101 Uiso 1 1 calc R . . . .
C10 C 0.6615(4) 0.0482(4) 0.0324(3) 0.0737(11) Uani 1 1 d . . . . .
H10 H 0.589218 0.019014 0.032048 0.088 Uiso 1 1 calc R . . . .
C10A C 1.1088(6) 0.2050(4) 0.3967(6) 0.0398(16) Uani 0.446(8) 1 d . . . A 1
H10A H 1.190181 0.151825 0.370993 0.048 Uiso 0.446(8) 1 calc R . . A 1
C10B C 1.1040(5) 0.1924(4) 0.4557(5) 0.0364(12) Uani 0.554(8) 1 d . . . A 2
H10B H 1.188532 0.135200 0.470595 0.044 Uiso 0.554(8) 1 calc R . . A 2
C11 C 0.7043(3) 0.0310(3) 0.1157(2) 0.0535(7) Uani 1 1 d . . . . .
H11 H 0.659886 -0.008846 0.172547 0.064 Uiso 1 1 calc R . . . .
C11A C 1.1049(6) 0.3169(4) 0.3691(6) 0.0378(16) Uani 0.446(8) 1 d . . . A 1
H11A H 1.181573 0.340276 0.326338 0.045 Uiso 0.446(8) 1 calc R . . A 1
C11B C 1.1052(5) 0.3031(4) 0.4274(5) 0.0368(12) Uani 0.554(8) 1 d . . . A 2
H11B H 1.191139 0.318576 0.422255 0.044 Uiso 0.554(8) 1 calc R . . A 2
C12 C 0.9859(2) 0.39258(18) 0.40608(15) 0.0297(4) Uani 1 1 d . . . . .
C12A C 0.8945(8) 0.2460(5) 0.4954(6) 0.047(2) Uani 0.446(8) 1 d . . . A 1
H12A H 0.819248 0.225069 0.542005 0.057 Uiso 0.446(8) 1 calc R . . A 1
C12B C 0.8707(5) 0.2434(4) 0.4453(4) 0.0343(11) Uani 0.554(8) 1 d . . . A 2
H12B H 0.788877 0.221251 0.452691 0.041 Uiso 0.554(8) 1 calc R . . A 2
C13 C 0.9824(2) 0.51253(18) 0.37543(15) 0.0314(4) Uani 1 1 d . . . . .
C13A C 0.8839(7) 0.3597(5) 0.4703(6) 0.0445(19) Uani 0.446(8) 1 d . . . A 1
H13A H 0.805137 0.412185 0.498792 0.053 Uiso 0.446(8) 1 calc R . . A 1
C13B C 0.8631(5) 0.3556(4) 0.4172(4) 0.0347(11) Uani 0.554(8) 1 d . . . A 2
H13B H 0.775518 0.410131 0.404697 0.042 Uiso 0.554(8) 1 calc R . . A 2
C14 C 1.1073(3) 0.5409(2) 0.3372(3) 0.0634(10) Uani 1 1 d . . . . .
H14 H 1.195498 0.483369 0.330989 0.076 Uiso 1 1 calc R . . . .
C15 C 1.1048(4) 0.6525(3) 0.3077(3) 0.0751(12) Uani 1 1 d . . . . .
H15 H 1.191312 0.670797 0.280381 0.090 Uiso 1 1 calc R . . . .
C16 C 0.9791(3) 0.7370(2) 0.3176(2) 0.0502(7) Uani 1 1 d . . . . .
H16 H 0.977932 0.813503 0.297357 0.060 Uiso 1 1 calc R . . . .
C17 C 0.8563(3) 0.7099(2) 0.3566(3) 0.0584(8) Uani 1 1 d . . . . .
H17 H 0.768889 0.767897 0.364456 0.070 Uiso 1 1 calc R . . . .
C18 C 0.8567(3) 0.5980(2) 0.3853(3) 0.0520(7) Uani 1 1 d . . . . .
H18 H 0.769545 0.580603 0.411821 0.062 Uiso 1 1 calc R . . . .
C19 C 0.5608(4) 0.1853(3) 0.6841(2) 0.0551(7) Uani 1 1 d . . . . .
C20A C 1.4825(12) 0.5443(10) 0.1252(8) 0.092(3) Uiso 0.536(11) 1 d . . . B 1
H20A H 1.552743 0.507375 0.077144 0.138 Uiso 0.536(11) 1 calc GR . . B 1
H20B H 1.503206 0.611881 0.124811 0.138 Uiso 0.536(11) 1 calc GR . . B 1
H20C H 1.387017 0.565257 0.111546 0.138 Uiso 0.536(11) 1 calc GR . . B 1
C26A C 1.4763(6) 0.3572(5) 0.2366(4) 0.0527(16) Uiso 0.536(11) 1 d . . . B 1
C21A C 1.4896(8) 0.4633(4) 0.2224(3) 0.050(2) Uiso 0.536(11) 1 d G . . B 1
C22A C 1.5016(8) 0.4975(4) 0.2971(5) 0.086(3) Uiso 0.536(11) 1 d G . . B 1
H22A H 1.510664 0.569981 0.287404 0.103 Uiso 0.536(11) 1 calc R . . B 1
C23A C 1.5003(8) 0.4255(6) 0.3861(4) 0.084(3) Uiso 0.536(11) 1 d G . . B 1
H23A H 1.508470 0.448909 0.437162 0.101 Uiso 0.536(11) 1 calc R . . B 1
C24A C 1.4870(6) 0.3194(5) 0.4003(3) 0.066(2) Uiso 0.536(11) 1 d G . . B 1
H24A H 1.486093 0.270282 0.461111 0.079 Uiso 0.536(11) 1 calc R . . B 1
C25A C 1.4750(6) 0.2852(3) 0.3256(5) 0.0574(18) Uiso 0.536(11) 1 d G . . B 1
H25A H 1.465909 0.212727 0.335301 0.069 Uiso 0.536(11) 1 calc R . . B 1
C27A C 1.4592(11) 0.3212(9) 0.1641(8) 0.086(3) Uiso 0.536(11) 1 d . . . B 1
H27A H 1.371959 0.371150 0.141407 0.129 Uiso 0.536(11) 1 calc GR . . B 1
H27B H 1.452739 0.244291 0.187800 0.129 Uiso 0.536(11) 1 calc GR . . B 1
H27C H 1.541072 0.322759 0.112341 0.129 Uiso 0.536(11) 1 calc GR . . B 1
C24B C 1.4853(10) 0.3766(7) 0.2106(5) 0.077(3) Uiso 0.464(11) 1 d . . . B 2
C25B C 1.4958(12) 0.4709(6) 0.2287(5) 0.078(5) Uiso 0.464(11) 1 d G . . B 2
C20B C 1.5018(11) 0.4703(7) 0.3191(6) 0.086(3) Uiso 0.464(11) 1 d G . . B 2
H20D H 1.509032 0.534794 0.331475 0.103 Uiso 0.464(11) 1 calc R . . B 2
C21B C 1.4973(9) 0.3755(9) 0.3916(4) 0.090(3) Uiso 0.464(11) 1 d G . . B 2
H21B H 1.501361 0.375059 0.453400 0.108 Uiso 0.464(11) 1 calc R . . B 2
C22B C 1.4867(9) 0.2812(7) 0.3735(6) 0.078(3) Uiso 0.464(11) 1 d G . . B 2
H22B H 1.483608 0.216301 0.423013 0.094 Uiso 0.464(11) 1 calc R . . B 2
C23B C 1.4807(9) 0.2817(5) 0.2830(8) 0.094(3) Uiso 0.464(11) 1 d G . . B 2
H23B H 1.473530 0.217277 0.270700 0.113 Uiso 0.464(11) 1 calc R . . B 2
C26B C 1.4778(16) 0.3668(13) 0.1169(11) 0.106(4) Uiso 0.464(11) 1 d . . . B 2
H26A H 1.397833 0.428010 0.092957 0.159 Uiso 0.464(11) 1 calc GR . . B 2
H26B H 1.463861 0.294422 0.123411 0.159 Uiso 0.464(11) 1 calc GR . . B 2
H26C H 1.566610 0.371580 0.072714 0.159 Uiso 0.464(11) 1 calc GR . . B 2
C27B C 1.4931(14) 0.5650(11) 0.1561(9) 0.089(3) Uiso 0.464(11) 1 d . . . B 2
H27D H 1.557333 0.543136 0.099347 0.133 Uiso 0.464(11) 1 calc GR . . B 2
H27E H 1.523836 0.617672 0.173551 0.133 Uiso 0.464(11) 1 calc GR . . B 2
H27F H 1.396013 0.601200 0.143636 0.133 Uiso 0.464(11) 1 calc GR . . B 2
C30A C -0.1204(18) 0.3861(16) 1.1480(12) 0.144(6) Uiso 0.623(18) 1 d . . . C 1
H30A H -0.122306 0.461203 1.148781 0.216 Uiso 0.623(18) 1 calc GR . . C 1
H30B H -0.120603 0.338048 1.211798 0.216 Uiso 0.623(18) 1 calc GR . . C 1
H30C H -0.204495 0.391820 1.125878 0.216 Uiso 0.623(18) 1 calc GR . . C 1
C34A C 0.2712(6) 0.2442(5) 0.9682(5) 0.069(2) Uiso 0.623(18) 1 d . . . C 1
H34A H 0.358511 0.213408 0.929608 0.083 Uiso 0.623(18) 1 calc R . . C 1
C35A C 0.1511(9) 0.3066(6) 0.9286(3) 0.069(2) Uiso 0.623(18) 1 d G . . C 1
H35A H 0.156185 0.318334 0.863008 0.083 Uiso 0.623(18) 1 calc R . . C 1
C36A C 0.0234(7) 0.3517(5) 0.9851(5) 0.075(2) Uiso 0.623(18) 1 d G . . C 1
C31A C 0.0159(5) 0.3344(7) 1.0811(4) 0.075(4) Uiso 0.623(18) 1 d G . . C 1
C32A C 0.1360(7) 0.2721(7) 1.1207(3) 0.081(3) Uiso 0.623(18) 1 d G . . C 1
H32A H 0.130912 0.260317 1.186271 0.097 Uiso 0.623(18) 1 calc R . . C 1
C33A C 0.2637(5) 0.2270(5) 1.0642(5) 0.0687(19) Uiso 0.623(18) 1 d G . . C 1
H33A H 0.345875 0.184400 1.091243 0.082 Uiso 0.623(18) 1 calc R . . C 1
C37A C -0.0960(16) 0.4190(11) 0.9394(11) 0.121(4) Uiso 0.623(18) 1 d . . . C 1
H37A H -0.168472 0.379835 0.959036 0.181 Uiso 0.623(18) 1 calc GR . . C 1
H37B H -0.064170 0.431355 0.870956 0.181 Uiso 0.623(18) 1 calc GR . . C 1
H37C H -0.136557 0.491558 0.957127 0.181 Uiso 0.623(18) 1 calc GR . . C 1
C35B C -0.0152(12) 0.3608(9) 1.0024(8) 0.078(4) Uiso 0.377(18) 1 d . . . C 2
C30B C 0.0147(9) 0.3255(11) 1.0928(6) 0.066(5) Uiso 0.377(18) 1 d G . . C 2
C31B C 0.1516(10) 0.2619(10) 1.1074(7) 0.064(4) Uiso 0.377(18) 1 d G . . C 2
H31B H 0.172059 0.237753 1.169136 0.076 Uiso 0.377(18) 1 calc R . . C 2
C32B C 0.2585(8) 0.2337(8) 1.0317(11) 0.077(3) Uiso 0.377(18) 1 d G . . C 2
H32B H 0.352062 0.190212 1.041742 0.093 Uiso 0.377(18) 1 calc R . . C 2
C33B C 0.2286(15) 0.2690(11) 0.9414(8) 0.080(4) Uiso 0.377(18) 1 d G . . C 2
H33B H 0.301636 0.249714 0.889695 0.096 Uiso 0.377(18) 1 calc R . . C 2
C34B C 0.0917(19) 0.3326(11) 0.9268(5) 0.094(4) Uiso 0.377(18) 1 d G . . C 2
H34B H 0.071205 0.356758 0.865041 0.113 Uiso 0.377(18) 1 calc R . . C 2
C36B C -0.1121(14) 0.3544(12) 1.1655(10) 0.062(3) Uiso 0.377(18) 1 d . . . C 2
H36A H -0.153779 0.436308 1.153561 0.093 Uiso 0.377(18) 1 calc GR . . C 2
H36B H -0.085128 0.325891 1.227563 0.093 Uiso 0.377(18) 1 calc GR . . C 2
H36C H -0.182064 0.320382 1.163677 0.093 Uiso 0.377(18) 1 calc GR . . C 2
C37B C -0.1506(19) 0.4236(14) 0.9733(12) 0.087(4) Uiso 0.377(18) 1 d . . . C 2
H37D H -0.214653 0.376738 0.997094 0.130 Uiso 0.377(18) 1 calc GR . . C 2
H37E H -0.135952 0.445487 0.904344 0.130 Uiso 0.377(18) 1 calc GR . . C 2
H37F H -0.192932 0.491212 0.998592 0.130 Uiso 0.377(18) 1 calc GR . . C 2


_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 O1 2.5490(19) . ?
Cu1 N1 2.029(2) 2_756 ?
Cu1 N1 2.029(2) . ?
Cu1 N2 2.039(2) 2_756 ?
Cu1 N2 2.039(2) . ?
S1 O1 1.4435(17) . ?
S1 O2 1.427(3) . ?
S1 O3 1.431(3) . ?
S1 C19 1.827(3) . ?
F1 C19 1.320(4) . ?
F2 C19 1.336(4) . ?
F3 C19 1.318(4) . ?
N1 C1 1.338(3) . ?
N1 C5 1.342(4) . ?
N2 C10A 1.448(6) . ?
N2 C10B 1.255(5) . ?
N2 C12A 1.311(7) . ?
N2 C12B 1.363(5) . ?
C1 C2 1.377(4) . ?
C2 C3 1.388(3) . ?
C3 C4 1.384(3) . ?
C3 C6 1.478(3) . ?
C4 C5 1.380(4) . ?
C6 C7 1.385(4) . ?
C6 C11 1.389(4) . ?
C7 C8 1.389(5) . ?
C8 C9 1.357(7) . ?
C9 C10 1.372(7) . ?
C10 C11 1.380(4) . ?
C10A C11A 1.384(7) . ?
C10B C11B 1.384(6) . ?
C11A C12 1.372(6) . ?
C11B C12 1.390(5) . ?
C12 C13 1.486(3) . ?
C12 C13A 1.316(6) . ?
C12 C13B 1.455(5) . ?
C12A C13A 1.390(8) . ?
C12B C13B 1.379(6) . ?
C13 C14 1.382(4) . ?
C13 C18 1.378(3) . ?
C14 C15 1.385(4) . ?
C15 C16 1.371(5) . ?
C16 C17 1.357(4) . ?
C17 C18 1.393(4) . ?
C20A C21A 1.534(12) . ?
C26A C21A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C27A 1.396(10) . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24B C25B 1.3900 . ?
C24B C23B 1.3900 . ?
C24B C26B 1.493(14) . ?
C25B C20B 1.3900 . ?
C25B C27B 1.376(13) . ?
C20B C21B 1.3900 . ?
C21B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C30A C31A 1.550(17) . ?
C34A C35A 1.3900 . ?
C34A C33A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C31A 1.3900 . ?
C36A C37A 1.441(13) . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C35B C30B 1.3900 . ?
C35B C34B 1.3900 . ?
C35B C37B 1.448(16) . ?
C30B C31B 1.3900 . ?
C30B C36B 1.470(14) . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?

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
N1 Cu1 O1 88.20(8) . . ?
N1 Cu1 O1 91.80(8) 2_756 . ?
N1 Cu1 N1 180.0 2_756 . ?
N1 Cu1 N2 91.20(8) 2_756 . ?
N1 Cu1 N2 91.20(8) . 2_756 ?
N1 Cu1 N2 88.80(8) . . ?
N1 Cu1 N2 88.80(8) 2_756 2_756 ?
N2 Cu1 O1 90.90(7) 2_756 . ?
N2 Cu1 O1 89.10(7) . . ?
N2 Cu1 N2 180.0 2_756 . ?
O1 S1 C19 102.12(13) . . ?
O2 S1 O1 115.52(16) . . ?
O2 S1 O3 116.0(2) . . ?
O2 S1 C19 103.18(16) . . ?
O3 S1 O1 113.58(15) . . ?
O3 S1 C19 103.94(18) . . ?
S1 O1 Cu1 162.21(12) . . ?
C1 N1 Cu1 120.39(17) . . ?
C1 N1 C5 116.5(2) . . ?
C5 N1 Cu1 123.08(17) . . ?
C10A N2 Cu1 123.5(2) . . ?
C10B N2 Cu1 121.8(2) . . ?
C10B N2 C12B 120.8(3) . . ?
C12A N2 Cu1 125.3(3) . . ?
C12A N2 C10A 111.2(4) . . ?
C12B N2 Cu1 117.3(2) . . ?
N1 C1 C2 123.1(2) . . ?
C1 C2 C3 120.6(2) . . ?
C2 C3 C6 122.8(2) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 C6 121.0(2) . . ?
C5 C4 C3 120.1(3) . . ?
N1 C5 C4 123.4(2) . . ?
C7 C6 C3 120.7(2) . . ?
C7 C6 C11 118.4(3) . . ?
C11 C6 C3 120.9(2) . . ?
C6 C7 C8 119.9(4) . . ?
C9 C8 C7 121.1(4) . . ?
C8 C9 C10 119.7(3) . . ?
C9 C10 C11 120.2(4) . . ?
C11A C10A N2 123.7(5) . . ?
N2 C10B C11B 122.9(4) . . ?
C10 C11 C6 120.7(3) . . ?
C12 C11A C10A 117.3(5) . . ?
C10B C11B C12 122.6(4) . . ?
C11A C12 C13 116.9(3) . . ?
C11B C12 C13 124.5(3) . . ?
C11B C12 C13B 112.2(3) . . ?
C13A C12 C11A 121.5(4) . . ?
C13A C12 C13 121.5(3) . . ?
C13B C12 C13 123.3(2) . . ?
N2 C12A C13A 127.8(5) . . ?
N2 C12B C13B 119.8(4) . . ?
C14 C13 C12 120.2(2) . . ?
C18 C13 C12 121.6(2) . . ?
C18 C13 C14 118.2(2) . . ?
C12 C13A C12A 118.2(5) . . ?
C12B C13B C12 121.6(4) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C15 C14 120.8(3) . . ?
C17 C16 C15 119.0(3) . . ?
C16 C17 C18 120.9(3) . . ?
C13 C18 C17 120.5(3) . . ?
F1 C19 S1 111.7(2) . . ?
F1 C19 F2 107.9(3) . . ?
F2 C19 S1 111.3(2) . . ?
F3 C19 S1 111.3(2) . . ?
F3 C19 F1 107.9(3) . . ?
F3 C19 F2 106.5(3) . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A C27A 121.7(6) . . ?
C25A C26A C27A 118.2(6) . . ?
C26A C21A C20A 119.5(6) . . ?
C22A C21A C20A 120.5(6) . . ?
C22A C21A C26A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B C26B 125.1(8) . . ?
C23B C24B C26B 114.9(8) . . ?
C20B C25B C24B 120.0 . . ?
C27B C25B C24B 118.2(8) . . ?
C27B C25B C20B 121.8(8) . . ?
C21B C20B C25B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A C37A 117.4(7) . . ?
C31A C36A C37A 122.6(7) . . ?
C36A C31A C30A 123.2(7) . . ?
C32A C31A C30A 116.7(7) . . ?
C32A C31A C36A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C30B C35B C34B 120.0 . . ?
C30B C35B C37B 128.4(10) . . ?
C34B C35B C37B 111.6(10) . . ?
C35B C30B C31B 120.0 . . ?
C35B C30B C36B 113.1(9) . . ?
C31B C30B C36B 126.7(9) . . ?
C32B C31B C30B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?

_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_SAMM_3_Cu_OTf_alpha
_database_code_depnum_ccdc_archive 'CCDC 1953550'
loop_
_audit_author_name
_audit_author_address
"Daniel O'Hearn"
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2'
_chemical_formula_sum            'C46 H36 Cu F6 N4 O6 S2'
_chemical_formula_weight         982.45
_chemical_absolute_configuration ?
_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.743(3)
_cell_length_b                   13.021(4)
_cell_length_c                   15.225(4)
_cell_angle_alpha                72.071(10)
_cell_angle_beta                 85.436(10)
_cell_angle_gamma                89.509(12)
_cell_volume                     2207.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.442
_cell_measurement_theta_min      2.567
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0804 before and 0.0710 after correction. The Ratio of minimum to maximum transmission is 0.8362. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest Mo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                20650
_reflns_number_total             24095
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.985
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.077(14)
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         24095
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+3.7181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.923(14)
 0.077(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C1'(H1'), C2'(H2'), C4'(H4'),
 C5'(H5'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13'), C15'(H15'), C16'(H16'), C18'(H18'), C19'(H19'), C20'(H20'),
 C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'),
 C29'(H29'), C30'(H30'), C31'(H31'), C32'(H32'), C33'(H33'), C34'(H34'),
 C35'(H35'), C37'(H37'), C38'(H38'), C40'(H40'), C41'(H41'), C42'(H42'),
 C43'(H43'), C44'(H44')
;
_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
Cu1 Cu -0.23871(6) 0.76259(5) 0.20034(5) 0.02330(17) Uani 1 1 d . . . . .
S1 S -0.33702(18) 0.93225(13) -0.02340(12) 0.0340(4) Uani 1 1 d . . . . .
S2 S -0.14178(13) 0.64004(12) 0.44500(11) 0.0237(3) Uani 1 1 d . . . . .
F1 F -0.5042(5) 0.7900(6) 0.0018(4) 0.0643(16) Uani 1 1 d . . . . .
F2 F -0.5042(7) 0.9214(7) -0.1263(5) 0.091(3) Uani 1 1 d . . . . .
F3 F -0.3814(6) 0.7949(6) -0.1115(5) 0.0709(18) Uani 1 1 d . . . . .
F7 F -0.1874(6) 0.4953(5) 0.6081(4) 0.0638(16) Uani 1 1 d . . . . .
F8 F -0.1673(6) 0.4312(4) 0.4942(5) 0.0679(18) Uani 1 1 d . . . . .
F9 F -0.3207(5) 0.5137(6) 0.5158(5) 0.0655(17) Uani 1 1 d . . . . .
O1 O -0.2755(5) 0.8490(4) 0.0391(4) 0.0376(12) Uani 1 1 d . . . . .
O2 O -0.4135(6) 0.9894(5) 0.0232(4) 0.0434(13) Uani 1 1 d . . . . .
O3 O -0.2762(7) 0.9969(5) -0.1060(4) 0.0513(16) Uani 1 1 d . . . . .
O4 O -0.1867(5) 0.6516(4) 0.3569(4) 0.0336(11) Uani 1 1 d . . . . .
O5 O -0.0215(4) 0.6226(5) 0.4468(4) 0.0411(12) Uani 1 1 d . . . . .
O6 O -0.1828(5) 0.7182(4) 0.4883(4) 0.0393(12) Uani 1 1 d . . . . .
N1 N -0.3141(5) 0.6275(4) 0.1923(4) 0.0252(11) Uani 1 1 d . . . . .
N2 N -0.3897(5) 0.7987(4) 0.2610(4) 0.0237(10) Uani 1 1 d . . . . .
N3 N -0.1674(5) 0.8979(4) 0.2111(4) 0.0247(10) Uani 1 1 d . . . . .
N4 N -0.0867(5) 0.7172(4) 0.1519(4) 0.0281(11) Uani 1 1 d . . . . .
C1 C -0.3642(6) 0.5554(5) 0.2685(4) 0.0246(12) Uani 1 1 d . . . . .
H1 H -0.368714 0.572095 0.325142 0.029 Uiso 1 1 calc R . . . .
C2 C -0.4091(5) 0.4583(5) 0.2681(4) 0.0224(11) Uani 1 1 d . . . . .
H2 H -0.440254 0.407896 0.324223 0.027 Uiso 1 1 calc R . . . .
C3 C -0.4086(5) 0.4341(5) 0.1845(4) 0.0226(11) Uani 1 1 d . . . . .
C4 C -0.3582(6) 0.5104(5) 0.1047(5) 0.0304(14) Uani 1 1 d . . . . .
H4 H -0.355471 0.497301 0.046552 0.037 Uiso 1 1 calc R . . . .
C5 C -0.3127(7) 0.6043(5) 0.1114(5) 0.0331(15) Uani 1 1 d . . . . .
H5 H -0.278704 0.655215 0.056789 0.040 Uiso 1 1 calc R . . . .
C6 C -0.4579(5) 0.3307(5) 0.1814(4) 0.0227(11) Uani 1 1 d . . . . .
C7 C -0.5514(6) 0.2831(5) 0.2422(5) 0.0279(13) Uani 1 1 d . . . . .
H7 H -0.583695 0.316217 0.285675 0.034 Uiso 1 1 calc R . . . .
C8 C -0.5976(7) 0.1848(6) 0.2382(6) 0.0375(16) Uani 1 1 d . . . . .
H8 H -0.661463 0.151672 0.279163 0.045 Uiso 1 1 calc R . . . .
C9 C -0.5503(7) 0.1371(6) 0.1751(6) 0.0380(17) Uani 1 1 d . . . . .
H9 H -0.581733 0.071254 0.172498 0.046 Uiso 1 1 calc R . . . .
C10 C -0.4568(6) 0.1848(5) 0.1152(5) 0.0309(14) Uani 1 1 d . . . . .
H10 H -0.423685 0.150311 0.072897 0.037 Uiso 1 1 calc R . . . .
C11 C -0.4112(6) 0.2826(5) 0.1164(4) 0.0246(12) Uani 1 1 d . . . . .
H11 H -0.349031 0.316253 0.073716 0.029 Uiso 1 1 calc R . . . .
C12 C -0.4900(5) 0.8014(5) 0.2254(4) 0.0242(12) Uani 1 1 d . . . . .
H12 H -0.492381 0.785859 0.168609 0.029 Uiso 1 1 calc R . . . .
C13 C -0.5917(5) 0.8260(5) 0.2675(5) 0.0259(12) Uani 1 1 d . . . . .
H13 H -0.661328 0.827148 0.239544 0.031 Uiso 1 1 calc R . . . .
C14 C -0.5906(5) 0.8488(5) 0.3507(4) 0.0212(11) Uani 1 1 d . . . . .
C15 C -0.4843(6) 0.8469(5) 0.3879(4) 0.0249(12) Uani 1 1 d . . . . .
H15 H -0.479340 0.863501 0.444026 0.030 Uiso 1 1 calc R . . . .
C16 C -0.3875(6) 0.8208(5) 0.3422(5) 0.0262(12) Uani 1 1 d . . . . .
H16 H -0.316534 0.818250 0.368753 0.031 Uiso 1 1 calc R . . . .
C17 C -0.6942(5) 0.8769(5) 0.4005(4) 0.0220(11) Uani 1 1 d . . . . .
C18 C -0.7956(5) 0.8175(5) 0.4144(5) 0.0246(12) Uani 1 1 d . . . . .
H18 H -0.801295 0.762161 0.386279 0.030 Uiso 1 1 calc R . . . .
C19 C -0.8889(6) 0.8379(5) 0.4687(5) 0.0278(13) Uani 1 1 d . . . . .
H19 H -0.956630 0.794921 0.479545 0.033 Uiso 1 1 calc R . . . .
C20 C -0.8818(6) 0.9225(6) 0.5072(5) 0.0298(13) Uani 1 1 d . . . . .
H20 H -0.944519 0.936941 0.544771 0.036 Uiso 1 1 calc R . . . .
C21 C -0.7831(6) 0.9845(5) 0.4900(5) 0.0277(13) Uani 1 1 d . . . . .
H21 H -0.779494 1.044013 0.513441 0.033 Uiso 1 1 calc R . . . .
C22 C -0.6895(6) 0.9613(5) 0.4392(5) 0.0252(12) Uani 1 1 d . . . . .
H22 H -0.621162 1.002978 0.430265 0.030 Uiso 1 1 calc R . . . .
C23 C -0.0745(5) 0.8959(5) 0.2581(4) 0.0233(11) Uani 1 1 d . . . . .
H23 H -0.035007 0.829930 0.279137 0.028 Uiso 1 1 calc R . . . .
C24 C -0.0341(5) 0.9857(5) 0.2769(4) 0.0245(12) Uani 1 1 d . . . . .
H24 H 0.031368 0.980170 0.310848 0.029 Uiso 1 1 calc R . . . .
C25 C -0.0890(5) 1.0846(5) 0.2462(4) 0.0225(11) Uani 1 1 d . . . . .
C26 C -0.1831(5) 1.0861(5) 0.1944(5) 0.0261(13) Uani 1 1 d . . . . .
H26 H -0.221807 1.151774 0.169333 0.031 Uiso 1 1 calc R . . . .
C27 C -0.2198(6) 0.9921(5) 0.1798(5) 0.0273(13) Uani 1 1 d . . . . .
H27 H -0.285052 0.994800 0.145996 0.033 Uiso 1 1 calc R . . . .
C28 C -0.0541(5) 1.1802(5) 0.2715(4) 0.0222(11) Uani 1 1 d . . . . .
C29 C 0.0596(6) 1.1964(5) 0.2849(4) 0.0272(12) Uani 1 1 d . . . . .
H29 H 0.116435 1.148222 0.274371 0.033 Uiso 1 1 calc R . . . .
C30 C 0.0896(7) 1.2840(6) 0.3139(5) 0.0342(15) Uani 1 1 d . . . . .
H30 H 0.167335 1.296907 0.321004 0.041 Uiso 1 1 calc R . . . .
C31 C 0.0055(7) 1.3520(6) 0.3321(5) 0.0356(16) Uani 1 1 d . . . . .
H31 H 0.025508 1.409534 0.354311 0.043 Uiso 1 1 calc R . . . .
C32 C -0.1075(7) 1.3366(5) 0.3182(5) 0.0318(14) Uani 1 1 d . . . . .
H32 H -0.164236 1.384518 0.329348 0.038 Uiso 1 1 calc R . . . .
C33 C -0.1376(6) 1.2512(5) 0.2881(5) 0.0298(13) Uani 1 1 d . . . . .
H33 H -0.215102 1.240680 0.278557 0.036 Uiso 1 1 calc R . . . .
C34 C -0.0175(7) 0.7841(6) 0.0860(5) 0.0344(15) Uani 1 1 d . . . . .
H34 H -0.036231 0.858334 0.064209 0.041 Uiso 1 1 calc R . . . .
C35 C 0.0842(7) 0.7481(6) 0.0467(6) 0.0369(15) Uani 1 1 d . . . . .
H35 H 0.132875 0.798238 0.000881 0.044 Uiso 1 1 calc R . . . .
C36 C 0.1109(6) 0.6405(6) 0.0757(5) 0.0286(13) Uani 1 1 d . . . . .
C37 C 0.0396(8) 0.5720(6) 0.1440(7) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.054162 0.496882 0.165293 0.060 Uiso 1 1 calc R . . . .
C38 C -0.0551(9) 0.6147(6) 0.1820(8) 0.058(3) Uani 1 1 d . . . . .
H38 H -0.099851 0.567098 0.232689 0.070 Uiso 1 1 calc R . . . .
C39 C 0.2115(6) 0.5957(6) 0.0312(5) 0.0314(14) Uani 1 1 d . . . . .
C40 C 0.2804(7) 0.6635(7) -0.0410(5) 0.0357(15) Uani 1 1 d . . . . .
H40 H 0.267396 0.738976 -0.060161 0.043 Uiso 1 1 calc R . . . .
C41 C 0.3690(7) 0.6218(8) -0.0859(7) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.413541 0.668183 -0.137405 0.058 Uiso 1 1 calc R . . . .
C42 C 0.3915(8) 0.5124(8) -0.0548(6) 0.047(2) Uani 1 1 d . . . . .
H42 H 0.452455 0.483567 -0.084218 0.056 Uiso 1 1 calc R . . . .
C43 C 0.3252(9) 0.4460(8) 0.0189(8) 0.056(2) Uani 1 1 d . . . . .
H43 H 0.340168 0.370940 0.040223 0.067 Uiso 1 1 calc R . . . .
C44 C 0.2374(8) 0.4875(7) 0.0619(6) 0.0444(19) Uani 1 1 d . . . . .
H44 H 0.193717 0.440852 0.113877 0.053 Uiso 1 1 calc R . . . .
C45 C -0.4362(9) 0.8563(8) -0.0674(6) 0.049(2) Uani 1 1 d . . . . .
C46 C -0.2079(7) 0.5149(6) 0.5177(6) 0.0370(16) Uani 1 1 d . . . . .
Cu1' Cu -0.78844(6) 0.24926(5) 0.72882(5) 0.02164(17) Uani 1 1 d . . . . .
S1' S -0.64737(12) 0.37144(12) 0.48668(10) 0.0218(3) Uani 1 1 d . . . . .
S2' S -0.87885(18) 0.07664(14) 0.96188(13) 0.0366(4) Uani 1 1 d . . . . .
F1' F -0.6724(7) 0.5792(4) 0.4395(5) 0.0730(19) Uani 1 1 d . . . . .
F2' F -0.6625(6) 0.5133(5) 0.3247(3) 0.0640(17) Uani 1 1 d . . . . .
F3' F -0.8131(5) 0.4965(5) 0.4133(5) 0.0608(16) Uani 1 1 d . . . . .
F4' F -0.7233(5) 0.1794(6) 1.0197(4) 0.0707(19) Uani 1 1 d . . . . .
F5' F -0.8950(7) 0.2093(6) 1.0612(5) 0.0745(19) Uani 1 1 d . . . . .
F6' F -0.8194(6) 0.0562(7) 1.1274(4) 0.079(2) Uani 1 1 d . . . . .
O1' O -0.7122(4) 0.3594(4) 0.5743(3) 0.0295(10) Uani 1 1 d . . . . .
O2' O -0.5287(4) 0.3939(5) 0.4854(4) 0.0382(12) Uani 1 1 d . . . . .
O3' O -0.6762(5) 0.2916(4) 0.4434(4) 0.0355(11) Uani 1 1 d . . . . .
O4' O -0.8713(5) 0.1700(4) 0.8798(3) 0.0329(10) Uani 1 1 d . . . . .
O5' O -0.7952(6) -0.0045(5) 0.9555(5) 0.0554(16) Uani 1 1 d . . . . .
O6' O -0.9905(6) 0.0393(5) 0.9996(5) 0.0555(17) Uani 1 1 d . . . . .
N1' N -0.9322(4) 0.2171(4) 0.6736(4) 0.0221(10) Uani 1 1 d . . . . .
N2' N -0.8522(5) 0.3901(4) 0.7370(4) 0.0225(10) Uani 1 1 d . . . . .
N3' N -0.6373(5) 0.2803(4) 0.7733(4) 0.0242(10) Uani 1 1 d . . . . .
N4' N -0.7217(5) 0.1100(4) 0.7137(4) 0.0249(10) Uani 1 1 d . . . . .
C1' C -0.9174(5) 0.1978(5) 0.5910(4) 0.0241(11) Uani 1 1 d . . . . .
H1' H -0.842674 0.203649 0.560770 0.029 Uiso 1 1 calc R . . . .
C2' C -1.0075(5) 0.1700(5) 0.5494(4) 0.0235(11) Uani 1 1 d . . . . .
H2' H -0.993611 0.156055 0.491810 0.028 Uiso 1 1 calc R . . . .
C3' C -1.1174(5) 0.1623(5) 0.5905(4) 0.0239(11) Uani 1 1 d . . . . .
C4' C -1.1325(5) 0.1836(6) 0.6749(5) 0.0284(13) Uani 1 1 d . . . . .
H4' H -1.206938 0.180429 0.705207 0.034 Uiso 1 1 calc R . . . .
C5' C -1.0380(5) 0.2097(5) 0.7150(5) 0.0261(12) Uani 1 1 d . . . . .
H5' H -1.049311 0.222470 0.773242 0.031 Uiso 1 1 calc R . . . .
C6' C -1.2122(5) 0.1346(5) 0.5422(4) 0.0219(11) Uani 1 1 d . . . . .
C7' C -1.1985(6) 0.0503(5) 0.5035(5) 0.0274(12) Uani 1 1 d . . . . .
H7' H -1.131517 0.008218 0.513698 0.033 Uiso 1 1 calc R . . . .
C8' C -1.2785(6) 0.0260(6) 0.4510(5) 0.0297(14) Uani 1 1 d . . . . .
H8' H -1.268268 -0.033410 0.427531 0.036 Uiso 1 1 calc R . . . .
C9' C -1.3739(5) 0.0898(6) 0.4331(5) 0.0291(13) Uani 1 1 d . . . . .
H9' H -1.427619 0.076445 0.394210 0.035 Uiso 1 1 calc R . . . .
C10' C -1.3921(6) 0.1736(5) 0.4716(5) 0.0312(14) Uani 1 1 d . . . . .
H10' H -1.458939 0.215767 0.460807 0.037 Uiso 1 1 calc R . . . .
C11' C -1.3108(5) 0.1945(5) 0.5263(5) 0.0261(12) Uani 1 1 d . . . . .
H11' H -1.323364 0.250943 0.553153 0.031 Uiso 1 1 calc R . . . .
C12' C -0.9001(5) 0.4598(5) 0.6639(4) 0.0233(11) Uani 1 1 d . . . . .
H12' H -0.901475 0.441155 0.608339 0.028 Uiso 1 1 calc R . . . .
C13' C -0.9467(5) 0.5559(5) 0.6667(4) 0.0248(12) Uani 1 1 d . . . . .
H13' H -0.977582 0.602641 0.613279 0.030 Uiso 1 1 calc R . . . .
C14' C -0.9491(5) 0.5853(5) 0.7472(4) 0.0230(11) Uani 1 1 d . . . . .
C15' C -0.8940(6) 0.5160(5) 0.8205(4) 0.0275(13) Uani 1 1 d . . . . .
H15' H -0.887899 0.534766 0.875516 0.033 Uiso 1 1 calc R . . . .
C16' C -0.8485(6) 0.4206(5) 0.8133(4) 0.0281(13) Uani 1 1 d . . . . .
H16' H -0.813011 0.374453 0.864596 0.034 Uiso 1 1 calc R . . . .
C17' C -1.0084(5) 0.6834(5) 0.7532(4) 0.0222(11) Uani 1 1 d . . . . .
C18' C -1.0914(6) 0.7302(6) 0.6929(5) 0.0302(13) Uani 1 1 d . . . . .
H18' H -1.107945 0.698596 0.646695 0.036 Uiso 1 1 calc R . . . .
C19' C -1.1497(7) 0.8196(6) 0.6980(6) 0.0391(16) Uani 1 1 d . . . . .
H19' H -1.205843 0.849408 0.656124 0.047 Uiso 1 1 calc R . . . .
C20' C -1.1257(8) 0.8675(6) 0.7664(6) 0.0435(19) Uani 1 1 d . . . . .
H20' H -1.164379 0.930736 0.769701 0.052 Uiso 1 1 calc R . . . .
C21' C -1.0460(8) 0.8222(6) 0.8280(6) 0.0423(18) Uani 1 1 d . . . . .
H21' H -1.031330 0.853106 0.875095 0.051 Uiso 1 1 calc R . . . .
C22' C -0.9866(6) 0.7310(5) 0.8217(5) 0.0316(14) Uani 1 1 d . . . . .
H22' H -0.930952 0.700895 0.863961 0.038 Uiso 1 1 calc R . . . .
C23' C -0.5801(6) 0.3735(5) 0.7356(4) 0.0291(13) Uani 1 1 d . . . . .
H23' H -0.613591 0.428423 0.688573 0.035 Uiso 1 1 calc R . . . .
C24' C -0.4742(6) 0.3945(5) 0.7615(5) 0.0299(13) Uani 1 1 d . . . . .
H24' H -0.435707 0.461547 0.731503 0.036 Uiso 1 1 calc R . . . .
C25' C -0.4246(5) 0.3155(5) 0.8326(5) 0.0267(12) Uani 1 1 d . . . . .
C26' C -0.4833(6) 0.2188(5) 0.8701(4) 0.0285(13) Uani 1 1 d . . . . .
H26' H -0.452111 0.162510 0.917428 0.034 Uiso 1 1 calc R . . . .
C27' C -0.5869(6) 0.2033(5) 0.8395(4) 0.0265(12) Uani 1 1 d . . . . .
H27' H -0.624969 0.135371 0.865996 0.032 Uiso 1 1 calc R . . . .
C28' C -0.3170(6) 0.3377(6) 0.8694(4) 0.0276(12) Uani 1 1 d . . . . .
C29' C -0.2453(6) 0.2527(6) 0.9101(5) 0.0341(14) Uani 1 1 d . . . . .
H29' H -0.262558 0.181561 0.910166 0.041 Uiso 1 1 calc R . . . .
C30' C -0.1499(7) 0.2722(8) 0.9499(6) 0.0439(19) Uani 1 1 d . . . . .
H30' H -0.102160 0.213920 0.977789 0.053 Uiso 1 1 calc R . . . .
C31' C -0.1227(7) 0.3750(8) 0.9500(7) 0.049(2) Uani 1 1 d . . . . .
H31' H -0.058261 0.387357 0.979574 0.058 Uiso 1 1 calc R . . . .
C32' C -0.1896(7) 0.4588(7) 0.9071(5) 0.0428(19) Uani 1 1 d . . . . .
H32' H -0.169471 0.530095 0.904972 0.051 Uiso 1 1 calc R . . . .
C33' C -0.2883(6) 0.4417(6) 0.8657(5) 0.0345(15) Uani 1 1 d . . . . .
H33' H -0.334149 0.500646 0.835879 0.041 Uiso 1 1 calc R . . . .
C34' C -0.6190(6) 0.1085(5) 0.6713(4) 0.0257(12) Uani 1 1 d . . . . .
H34' H -0.574447 0.173314 0.650474 0.031 Uiso 1 1 calc R . . . .
C35' C -0.5739(5) 0.0160(5) 0.6559(4) 0.0235(11) Uani 1 1 d . . . . .
H35' H -0.499965 0.018140 0.625119 0.028 Uiso 1 1 calc R . . . .
C36' C -0.6375(5) -0.0796(5) 0.6860(4) 0.0226(11) Uani 1 1 d . . . . .
C37' C -0.7449(6) -0.0780(5) 0.7334(5) 0.0279(13) Uani 1 1 d . . . . .
H37' H -0.790904 -0.141786 0.756193 0.034 Uiso 1 1 calc R . . . .
C38' C -0.7823(6) 0.0164(5) 0.7463(5) 0.0286(13) Uani 1 1 d . . . . .
H38' H -0.854150 0.016148 0.779764 0.034 Uiso 1 1 calc R . . . .
C39' C -0.5953(6) -0.1774(5) 0.6654(4) 0.0237(11) Uani 1 1 d . . . . .
C40' C -0.6742(6) -0.2480(5) 0.6468(5) 0.0281(13) Uani 1 1 d . . . . .
H40' H -0.753941 -0.236802 0.654213 0.034 Uiso 1 1 calc R . . . .
C41' C -0.6344(7) -0.3335(5) 0.6177(5) 0.0345(15) Uani 1 1 d . . . . .
H41' H -0.687899 -0.380529 0.605202 0.041 Uiso 1 1 calc R . . . .
C42' C -0.5200(7) -0.3521(5) 0.6065(5) 0.0338(15) Uani 1 1 d . . . . .
H42' H -0.494604 -0.409951 0.584602 0.041 Uiso 1 1 calc R . . . .
C43' C -0.4411(6) -0.2855(6) 0.6273(5) 0.0349(15) Uani 1 1 d . . . . .
H43' H -0.361650 -0.299037 0.621726 0.042 Uiso 1 1 calc R . . . .
C44' C -0.4795(6) -0.1992(6) 0.6564(5) 0.0314(14) Uani 1 1 d . . . . .
H44' H -0.425473 -0.153923 0.670450 0.038 Uiso 1 1 calc R . . . .
C45' C -0.7015(7) 0.4963(6) 0.4124(6) 0.0362(16) Uani 1 1 d . . . . .
C46' C -0.8243(8) 0.1333(9) 1.0464(6) 0.048(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 O1 2.437(6) . ?
Cu1 O4 2.498(5) . ?
Cu1 N1 2.017(5) . ?
Cu1 N2 2.051(5) . ?
Cu1 N3 2.014(5) . ?
Cu1 N4 2.030(6) . ?
S1 O1 1.437(5) . ?
S1 O2 1.441(6) . ?
S1 O3 1.420(7) . ?
S1 C45 1.826(9) . ?
S2 O4 1.444(5) . ?
S2 O5 1.430(5) . ?
S2 O6 1.434(5) . ?
S2 C46 1.805(8) . ?
F1 C45 1.346(12) . ?
F2 C45 1.339(11) . ?
F3 C45 1.326(11) . ?
F7 C46 1.362(10) . ?
F8 C46 1.322(10) . ?
F9 C46 1.327(10) . ?
N1 C1 1.343(8) . ?
N1 C5 1.356(9) . ?
N2 C12 1.331(8) . ?
N2 C16 1.356(8) . ?
N3 C23 1.347(8) . ?
N3 C27 1.335(8) . ?
N4 C34 1.331(9) . ?
N4 C38 1.331(9) . ?
C1 C2 1.376(8) . ?
C2 C3 1.403(8) . ?
C3 C4 1.403(9) . ?
C3 C6 1.485(8) . ?
C4 C5 1.373(9) . ?
C6 C7 1.394(9) . ?
C6 C11 1.401(9) . ?
C7 C8 1.414(9) . ?
C8 C9 1.377(12) . ?
C9 C10 1.387(11) . ?
C10 C11 1.392(9) . ?
C12 C13 1.391(9) . ?
C13 C14 1.387(9) . ?
C14 C15 1.408(9) . ?
C14 C17 1.485(8) . ?
C15 C16 1.381(9) . ?
C17 C18 1.391(8) . ?
C17 C22 1.400(8) . ?
C18 C19 1.393(9) . ?
C19 C20 1.404(10) . ?
C20 C21 1.379(10) . ?
C21 C22 1.378(9) . ?
C23 C24 1.383(8) . ?
C24 C25 1.399(9) . ?
C25 C26 1.404(8) . ?
C25 C28 1.482(8) . ?
C26 C27 1.389(8) . ?
C28 C29 1.394(9) . ?
C28 C33 1.403(10) . ?
C29 C30 1.401(9) . ?
C30 C31 1.390(12) . ?
C31 C32 1.386(11) . ?
C32 C33 1.385(9) . ?
C34 C35 1.434(10) . ?
C35 C36 1.374(10) . ?
C36 C37 1.372(10) . ?
C36 C39 1.517(10) . ?
C37 C38 1.401(11) . ?
C39 C40 1.384(10) . ?
C39 C44 1.381(11) . ?
C40 C41 1.395(11) . ?
C41 C42 1.386(14) . ?
C42 C43 1.374(15) . ?
C43 C44 1.372(12) . ?
Cu1' O1' 2.450(5) . ?
Cu1' O4' 2.344(5) . ?
Cu1' N1' 2.046(5) . ?
Cu1' N2' 2.010(5) . ?
Cu1' N3' 2.036(5) . ?
Cu1' N4' 2.040(5) . ?
S1' O1' 1.447(5) . ?
S1' O2' 1.424(5) . ?
S1' O3' 1.447(5) . ?
S1' C45' 1.814(8) . ?
S2' O4' 1.448(5) . ?
S2' O5' 1.456(7) . ?
S2' O6' 1.415(7) . ?
S2' C46' 1.826(9) . ?
F1' C45' 1.325(10) . ?
F2' C45' 1.328(9) . ?
F3' C45' 1.310(10) . ?
F4' C46' 1.310(11) . ?
F5' C46' 1.345(12) . ?
F6' C46' 1.334(11) . ?
N1' C1' 1.354(8) . ?
N1' C5' 1.338(8) . ?
N2' C12' 1.360(8) . ?
N2' C16' 1.343(8) . ?
N3' C23' 1.333(8) . ?
N3' C27' 1.353(8) . ?
N4' C34' 1.326(9) . ?
N4' C38' 1.350(8) . ?
C1' C2' 1.381(8) . ?
C2' C3' 1.379(9) . ?
C3' C4' 1.394(9) . ?
C3' C6' 1.487(8) . ?
C4' C5' 1.402(9) . ?
C6' C7' 1.400(8) . ?
C6' C11' 1.386(9) . ?
C7' C8' 1.379(9) . ?
C8' C9' 1.383(10) . ?
C9' C10' 1.397(10) . ?
C10' C11' 1.396(10) . ?
C12' C13' 1.373(9) . ?
C13' C14' 1.390(9) . ?
C14' C15' 1.402(9) . ?
C14' C17' 1.473(8) . ?
C15' C16' 1.380(9) . ?
C17' C18' 1.398(9) . ?
C17' C22' 1.407(9) . ?
C18' C19' 1.366(10) . ?
C19' C20' 1.414(12) . ?
C20' C21' 1.376(13) . ?
C21' C22' 1.397(10) . ?
C23' C24' 1.389(10) . ?
C24' C25' 1.405(9) . ?
C25' C26' 1.378(9) . ?
C25' C28' 1.487(9) . ?
C26' C27' 1.375(9) . ?
C28' C29' 1.401(10) . ?
C28' C33' 1.381(10) . ?
C29' C30' 1.376(12) . ?
C30' C31' 1.380(14) . ?
C31' C32' 1.365(14) . ?
C32' C33' 1.413(10) . ?
C34' C35' 1.388(9) . ?
C35' C36' 1.388(8) . ?
C36' C37' 1.406(9) . ?
C36' C39' 1.475(8) . ?
C37' C38' 1.367(9) . ?
C39' C40' 1.414(9) . ?
C39' C44' 1.391(9) . ?
C40' C41' 1.384(10) . ?
C41' C42' 1.370(11) . ?
C42' C43' 1.393(11) . ?
C43' C44' 1.388(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O4 171.09(17) . . ?
N1 Cu1 O1 88.1(2) . . ?
N1 Cu1 O4 86.6(2) . . ?
N1 Cu1 N2 88.8(2) . . ?
N1 Cu1 N4 90.3(2) . . ?
N2 Cu1 O1 98.2(2) . . ?
N2 Cu1 O4 88.8(2) . . ?
N3 Cu1 O1 92.6(2) . . ?
N3 Cu1 O4 92.9(2) . . ?
N3 Cu1 N1 178.2(2) . . ?
N3 Cu1 N2 89.5(2) . . ?
N3 Cu1 N4 91.4(2) . . ?
N4 Cu1 O1 87.0(2) . . ?
N4 Cu1 O4 85.9(2) . . ?
N4 Cu1 N2 174.7(2) . . ?
O1 S1 O2 113.1(3) . . ?
O1 S1 C45 103.1(4) . . ?
O2 S1 C45 102.1(4) . . ?
O3 S1 O1 117.6(4) . . ?
O3 S1 O2 115.6(4) . . ?
O3 S1 C45 102.3(4) . . ?
O4 S2 C46 102.3(3) . . ?
O5 S2 O4 114.9(3) . . ?
O5 S2 O6 114.3(4) . . ?
O5 S2 C46 105.3(4) . . ?
O6 S2 O4 114.2(3) . . ?
O6 S2 C46 103.9(4) . . ?
S1 O1 Cu1 145.4(4) . . ?
S2 O4 Cu1 152.1(3) . . ?
C1 N1 Cu1 120.6(4) . . ?
C1 N1 C5 117.7(5) . . ?
C5 N1 Cu1 121.7(4) . . ?
C12 N2 Cu1 123.9(4) . . ?
C12 N2 C16 117.9(5) . . ?
C16 N2 Cu1 118.2(4) . . ?
C23 N3 Cu1 122.3(4) . . ?
C27 N3 Cu1 119.6(4) . . ?
C27 N3 C23 117.7(5) . . ?
C34 N4 Cu1 123.2(5) . . ?
C34 N4 C38 116.6(6) . . ?
C38 N4 Cu1 120.1(5) . . ?
N1 C1 C2 122.9(5) . . ?
C1 C2 C3 119.6(6) . . ?
C2 C3 C6 121.0(5) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C6 121.6(5) . . ?
C5 C4 C3 119.4(6) . . ?
N1 C5 C4 123.0(6) . . ?
C7 C6 C3 119.8(5) . . ?
C7 C6 C11 120.4(6) . . ?
C11 C6 C3 119.8(6) . . ?
C6 C7 C8 119.2(6) . . ?
C9 C8 C7 120.1(7) . . ?
C8 C9 C10 120.4(6) . . ?
C9 C10 C11 120.7(7) . . ?
C10 C11 C6 119.3(6) . . ?
N2 C12 C13 123.1(6) . . ?
C14 C13 C12 119.5(6) . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 C17 123.6(6) . . ?
C15 C14 C17 119.0(5) . . ?
C16 C15 C14 119.5(6) . . ?
N2 C16 C15 122.5(6) . . ?
C18 C17 C14 121.5(5) . . ?
C18 C17 C22 118.3(6) . . ?
C22 C17 C14 120.0(6) . . ?
C17 C18 C19 121.2(6) . . ?
C18 C19 C20 119.3(6) . . ?
C21 C20 C19 119.5(6) . . ?
C22 C21 C20 120.8(6) . . ?
C21 C22 C17 120.7(6) . . ?
N3 C23 C24 122.8(5) . . ?
C23 C24 C25 120.4(6) . . ?
C24 C25 C26 116.0(5) . . ?
C24 C25 C28 121.9(5) . . ?
C26 C25 C28 122.0(6) . . ?
C27 C26 C25 120.2(5) . . ?
N3 C27 C26 122.8(6) . . ?
C29 C28 C25 120.7(6) . . ?
C29 C28 C33 119.7(6) . . ?
C33 C28 C25 119.5(6) . . ?
C28 C29 C30 119.7(7) . . ?
C31 C30 C29 119.8(7) . . ?
C32 C31 C30 120.5(6) . . ?
C33 C32 C31 120.0(7) . . ?
C32 C33 C28 120.2(7) . . ?
N4 C34 C35 122.3(6) . . ?
C36 C35 C34 119.6(7) . . ?
C35 C36 C39 122.2(6) . . ?
C37 C36 C35 117.9(7) . . ?
C37 C36 C39 119.9(6) . . ?
C36 C37 C38 118.9(7) . . ?
N4 C38 C37 124.6(7) . . ?
C40 C39 C36 120.3(6) . . ?
C44 C39 C36 121.2(7) . . ?
C44 C39 C40 118.5(7) . . ?
C39 C40 C41 120.5(8) . . ?
C42 C41 C40 119.6(8) . . ?
C43 C42 C41 119.6(8) . . ?
C44 C43 C42 120.4(9) . . ?
C43 C44 C39 121.3(8) . . ?
F1 C45 S1 111.4(6) . . ?
F2 C45 S1 112.0(7) . . ?
F2 C45 F1 107.3(9) . . ?
F3 C45 S1 111.6(7) . . ?
F3 C45 F1 106.8(8) . . ?
F3 C45 F2 107.6(8) . . ?
F7 C46 S2 111.8(5) . . ?
F8 C46 S2 111.7(6) . . ?
F8 C46 F7 105.8(7) . . ?
F8 C46 F9 108.0(7) . . ?
F9 C46 S2 113.0(6) . . ?
F9 C46 F7 106.1(7) . . ?
O4' Cu1' O1' 170.87(17) . . ?
N1' Cu1' O1' 89.65(19) . . ?
N1' Cu1' O4' 91.3(2) . . ?
N2' Cu1' O1' 83.62(19) . . ?
N2' Cu1' O4' 87.3(2) . . ?
N2' Cu1' N1' 91.3(2) . . ?
N2' Cu1' N3' 91.5(2) . . ?
N2' Cu1' N4' 177.2(2) . . ?
N3' Cu1' O1' 86.32(19) . . ?
N3' Cu1' O4' 93.2(2) . . ?
N3' Cu1' N1' 174.9(2) . . ?
N3' Cu1' N4' 88.9(2) . . ?
N4' Cu1' O1' 93.59(19) . . ?
N4' Cu1' O4' 95.5(2) . . ?
N4' Cu1' N1' 88.2(2) . . ?
O1' S1' C45' 102.5(3) . . ?
O2' S1' O1' 114.9(3) . . ?
O2' S1' O3' 116.0(3) . . ?
O2' S1' C45' 103.6(4) . . ?
O3' S1' O1' 113.7(3) . . ?
O3' S1' C45' 104.0(3) . . ?
O4' S2' O5' 112.1(4) . . ?
O4' S2' C46' 101.0(4) . . ?
O5' S2' C46' 103.5(5) . . ?
O6' S2' O4' 116.1(4) . . ?
O6' S2' O5' 117.1(4) . . ?
O6' S2' C46' 104.3(4) . . ?
S1' O1' Cu1' 151.5(3) . . ?
S2' O4' Cu1' 147.3(3) . . ?
C1' N1' Cu1' 116.9(4) . . ?
C5' N1' Cu1' 124.6(4) . . ?
C5' N1' C1' 118.4(5) . . ?
C12' N2' Cu1' 120.8(4) . . ?
C16' N2' Cu1' 122.3(4) . . ?
C16' N2' C12' 116.9(5) . . ?
C23' N3' Cu1' 122.3(4) . . ?
C23' N3' C27' 117.0(5) . . ?
C27' N3' Cu1' 120.6(4) . . ?
C34' N4' Cu1' 121.4(4) . . ?
C34' N4' C38' 118.1(6) . . ?
C38' N4' Cu1' 120.4(5) . . ?
N1' C1' C2' 122.0(6) . . ?
C3' C2' C1' 120.7(6) . . ?
C2' C3' C4' 117.1(6) . . ?
C2' C3' C6' 118.9(6) . . ?
C4' C3' C6' 124.0(6) . . ?
C3' C4' C5' 120.0(6) . . ?
N1' C5' C4' 121.8(6) . . ?
C7' C6' C3' 119.2(6) . . ?
C11' C6' C3' 123.0(5) . . ?
C11' C6' C7' 117.5(6) . . ?
C8' C7' C6' 122.5(6) . . ?
C7' C8' C9' 118.8(6) . . ?
C8' C9' C10' 120.6(6) . . ?
C11' C10' C9' 119.2(6) . . ?
C6' C11' C10' 121.3(6) . . ?
N2' C12' C13' 122.9(5) . . ?
C12' C13' C14' 120.6(6) . . ?
C13' C14' C15' 116.1(6) . . ?
C13' C14' C17' 120.6(6) . . ?
C15' C14' C17' 123.3(6) . . ?
C16' C15' C14' 120.5(6) . . ?
N2' C16' C15' 122.9(6) . . ?
C18' C17' C14' 120.9(6) . . ?
C18' C17' C22' 117.7(6) . . ?
C22' C17' C14' 121.4(6) . . ?
C19' C18' C17' 122.3(7) . . ?
C18' C19' C20' 119.4(7) . . ?
C21' C20' C19' 119.8(7) . . ?
C20' C21' C22' 120.2(8) . . ?
C21' C22' C17' 120.6(7) . . ?
N3' C23' C24' 123.4(6) . . ?
C23' C24' C25' 119.2(6) . . ?
C24' C25' C28' 121.4(6) . . ?
C26' C25' C24' 117.0(6) . . ?
C26' C25' C28' 121.5(6) . . ?
C27' C26' C25' 120.3(6) . . ?
N3' C27' C26' 123.1(6) . . ?
C29' C28' C25' 120.1(6) . . ?
C33' C28' C25' 120.4(6) . . ?
C33' C28' C29' 119.5(7) . . ?
C30' C29' C28' 120.1(7) . . ?
C29' C30' C31' 120.9(8) . . ?
C32' C31' C30' 119.2(8) . . ?
C31' C32' C33' 121.3(8) . . ?
C28' C33' C32' 118.9(8) . . ?
N4' C34' C35' 122.6(6) . . ?
C34' C35' C36' 119.6(6) . . ?
C35' C36' C37' 117.4(6) . . ?
C35' C36' C39' 120.9(6) . . ?
C37' C36' C39' 121.7(5) . . ?
C38' C37' C36' 119.2(6) . . ?
N4' C38' C37' 123.0(6) . . ?
C40' C39' C36' 119.3(6) . . ?
C44' C39' C36' 122.5(6) . . ?
C44' C39' C40' 118.0(6) . . ?
C41' C40' C39' 119.6(6) . . ?
C42' C41' C40' 121.7(7) . . ?
C41' C42' C43' 119.6(6) . . ?
C44' C43' C42' 119.4(7) . . ?
C43' C44' C39' 121.6(7) . . ?
F1' C45' S1' 110.7(6) . . ?
F1' C45' F2' 109.5(8) . . ?
F2' C45' S1' 111.1(5) . . ?
F3' C45' S1' 113.0(6) . . ?
F3' C45' F1' 106.3(7) . . ?
F3' C45' F2' 106.1(7) . . ?
F4' C46' S2' 113.0(6) . . ?
F4' C46' F5' 106.8(9) . . ?
F4' C46' F6' 109.3(8) . . ?
F5' C46' S2' 110.5(6) . . ?
F6' C46' S2' 109.9(7) . . ?
F6' C46' F5' 107.2(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.923(14)
2 0.077(14)

####################################################################### 
# 
# 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_SAMM_3_Cu_OTf_OX_MX
_database_code_depnum_ccdc_archive 'CCDC 1953548'
loop_
_audit_author_name
_audit_author_address
"Daniel O'Hearn"
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.166(2)
_cell_length_b                   13.051(3)
_cell_length_c                   15.236(4)
_cell_angle_alpha                72.382(7)
_cell_angle_beta                 74.260(7)
_cell_angle_gamma                69.168(6)
_cell_volume                     1769.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.660
_cell_measurement_theta_min      2.817
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0525 before and 0.0410 after correction. The Ratio of minimum to maximum transmission is 0.9179. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.695
_diffrn_reflns_theta_min         2.817
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest Mo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7563
_reflns_number_total             9116
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+1.7078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13B)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=FVAR(1)
 Sof(C20B)=Sof(C25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=
 Sof(H22B)=Sof(C21B)=Sof(H21B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(C26A)=Sof(C25A)=
 Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C33B)=Sof(H33B)=Sof(C32B)=
 Sof(H32B)=Sof(C31B)=Sof(C37B)=Sof(H37D)=Sof(C35B)=Sof(C34B)=Sof(H34B)=
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(3)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31A)=Sof(C36A)=Sof(C35A)=
 Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=Sof(C32A)=Sof(H32A)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C10A(H10A),
 C10B(H10B), C11(H11), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B),
 C13A(H13A), C13B(H13B), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C25A(H25A), C24A(H24A), C23A(H23A), C22A(H22A), C24B(H24B), C23B(H23B),
 C22B(H22B), C21B(H21B), C35A(H35A), C34A(H34A), C33A(H33A), C32A(H32A),
 C33B(H33B), C32B(H32B), C37B(H37D), C34B(H34B)
3.b Fitted hexagon refined as free rotating group:
 C21A(C26A,C25A,C24A,C23A,C22A), C20B(C25B,C24B,C23B,C22B,C21B), C31A(C36A,
 C35A,C34A,C33A,C32A), C33B(C32B,C31B,C37B,C35B,C34B)
3.c Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C27A(H27A,H27B,H27C), C26B(H26A,H26B,H26C), C27B(H27D,
 H27E,H27F), C30A(H30A,H30B,H30C), C37A(H37A,H37B,H37C), C30B(H30D,H30E,H30F),
 C36B(H36A,H36B,H36C)
;
_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
Cu1 Cu 0.500000 0.500000 0.500000 0.03517(13) Uani 1 2 d S T P A .
S1 S 0.89901(7) 0.43952(6) 0.36207(5) 0.04536(17) Uani 1 1 d . . . . .
F1 F 0.8335(3) 0.3219(2) 0.27698(14) 0.0765(6) Uani 1 1 d . . . . .
F2 F 1.0575(3) 0.3053(2) 0.2506(2) 0.1110(10) Uani 1 1 d . . . . .
F3 F 0.9577(3) 0.22300(16) 0.38183(16) 0.0745(6) Uani 1 1 d . . . . .
O1 O 0.76418(16) 0.43966(13) 0.42444(11) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.8879(3) 0.5308(2) 0.28113(18) 0.0838(9) Uani 1 1 d . . . . .
O3 O 1.0175(2) 0.4135(2) 0.4068(2) 0.0750(8) Uani 1 1 d . . . . .
N1 N 0.4372(2) 0.52357(14) 0.37811(13) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.5033(2) 0.33567(15) 0.53672(13) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.3075(3) 0.5246(3) 0.37382(18) 0.0559(8) Uani 1 1 d . . . . .
H1 H 0.241334 0.514166 0.430841 0.067 Uiso 1 1 calc R . . . .
C2 C 0.2640(3) 0.5398(3) 0.29152(17) 0.0464(6) Uani 1 1 d . . . . .
H2 H 0.170118 0.539482 0.292936 0.056 Uiso 1 1 calc R . . . .
C3 C 0.3564(2) 0.55551(16) 0.20696(14) 0.0279(4) Uani 1 1 d . . . . .
C4 C 0.4915(3) 0.5534(3) 0.21173(17) 0.0467(6) Uani 1 1 d . . . . .
H4 H 0.560327 0.562319 0.155849 0.056 Uiso 1 1 calc R . . . .
C5 C 0.5270(3) 0.5386(2) 0.29667(17) 0.0450(6) Uani 1 1 d . . . . .
H5 H 0.619936 0.539191 0.297291 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3120(2) 0.57211(19) 0.11774(15) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.2042(3) 0.5332(3) 0.1147(2) 0.0540(7) Uani 1 1 d . . . . .
H7 H 0.158327 0.493596 0.170794 0.065 Uiso 1 1 calc R . . . .
C8 C 0.1620(4) 0.5510(3) 0.0310(3) 0.0722(10) Uani 1 1 d . . . . .
H8 H 0.089397 0.521817 0.029725 0.087 Uiso 1 1 calc R . . . .
C9 C 0.2239(4) 0.6104(4) -0.0498(3) 0.0798(12) Uani 1 1 d . . . . .
H9 H 0.190658 0.626909 -0.106604 0.096 Uiso 1 1 calc R . . . .
C10 C 0.3326(6) 0.6452(6) -0.0481(2) 0.111(2) Uani 1 1 d . . . . .
H10 H 0.378866 0.683312 -0.104899 0.133 Uiso 1 1 calc R . . . .
C10A C 0.3946(5) 0.3077(3) 0.5411(4) 0.0330(11) Uani 0.524(7) 1 d . . . A 1
H10A H 0.310439 0.365089 0.524591 0.040 Uiso 0.524(7) 1 calc R . . A 1
C10B C 0.3895(5) 0.2966(4) 0.6015(5) 0.0392(14) Uani 0.476(7) 1 d . . . A 2
H10B H 0.307798 0.350198 0.626685 0.047 Uiso 0.476(7) 1 calc R . . A 2
C11 C 0.3785(4) 0.6267(4) 0.0344(2) 0.0807(13) Uani 1 1 d . . . . .
H11 H 0.455996 0.651636 0.033742 0.097 Uiso 1 1 calc R . . . .
C11A C 0.3927(5) 0.1971(4) 0.5688(4) 0.0334(11) Uani 0.524(7) 1 d . . . A 1
H11A H 0.306925 0.181338 0.572084 0.040 Uiso 0.524(7) 1 calc R . . A 1
C11B C 0.3938(5) 0.1850(4) 0.6286(5) 0.0390(15) Uani 0.476(7) 1 d . . . A 2
H11B H 0.316640 0.161890 0.671329 0.047 Uiso 0.476(7) 1 calc R . . A 2
C12 C 0.9394(3) 0.3161(3) 0.3153(2) 0.0546(7) Uani 1 1 d . . . . .
C12A C 0.6294(5) 0.2556(4) 0.5534(4) 0.0321(10) Uani 0.524(7) 1 d . . . A 1
H12A H 0.712389 0.277322 0.545722 0.039 Uiso 0.524(7) 1 calc R . . A 1
C12B C 0.6068(7) 0.2557(4) 0.5056(5) 0.0436(16) Uani 0.476(7) 1 d . . . A 2
H12B H 0.683664 0.277157 0.461125 0.052 Uiso 0.476(7) 1 calc R . . A 2
C13 C 0.5159(2) -0.01209(17) 0.62291(15) 0.0312(4) Uani 1 1 d . . . . .
C13A C 0.6365(5) 0.1433(4) 0.5815(4) 0.0334(11) Uani 0.524(7) 1 d . . . A 1
H13A H 0.724308 0.088305 0.594018 0.040 Uiso 0.524(7) 1 calc R . . A 1
C13B C 0.6180(6) 0.1422(4) 0.5300(5) 0.0413(16) Uani 0.476(7) 1 d . . . A 2
H13B H 0.699160 0.089773 0.502990 0.050 Uiso 0.476(7) 1 calc R . . A 2
C14 C 0.6421(3) -0.0980(2) 0.6144(2) 0.0522(7) Uani 1 1 d . . . . .
H14 H 0.730034 -0.080809 0.588691 0.063 Uiso 1 1 calc R . . . .
C15 C 0.6417(3) -0.2097(2) 0.6431(3) 0.0581(8) Uani 1 1 d . . . . .
H15 H 0.729351 -0.268053 0.635282 0.070 Uiso 1 1 calc R . . . .
C16 C 0.5178(3) -0.2364(2) 0.6822(2) 0.0482(6) Uani 1 1 d . . . . .
H16 H 0.518413 -0.312894 0.702829 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3927(3) -0.1518(3) 0.6913(3) 0.0733(11) Uani 1 1 d . . . . .
H17 H 0.305525 -0.169873 0.718714 0.088 Uiso 1 1 calc R . . . .
C18 C 0.3903(3) -0.0401(2) 0.6613(3) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.301655 0.017725 0.667073 0.075 Uiso 1 1 calc R . . . .
C25 C 0.5129(2) 0.10774(16) 0.59216(15) 0.0288(4) Uani 1 1 d . . . . .
C20A C 1.0386(10) 0.1789(9) 0.8375(7) 0.091(3) Uiso 0.544(9) 1 d . . . B 1
H20A H 0.950707 0.188240 0.884833 0.137 Uiso 0.544(9) 1 calc GR . . B 1
H20B H 1.059166 0.251234 0.811447 0.137 Uiso 0.544(9) 1 calc GR . . B 1
H20C H 1.118459 0.123363 0.866353 0.137 Uiso 0.544(9) 1 calc GR . . B 1
C21A C 1.0208(6) 0.1416(4) 0.7656(3) 0.0558(16) Uiso 0.544(9) 1 d . . . B 1
C26A C 1.0037(7) 0.0365(4) 0.7792(3) 0.056(2) Uiso 0.544(9) 1 d G . . B 1
C25A C 0.9907(7) 0.0033(4) 0.7042(4) 0.079(2) Uiso 0.544(9) 1 d G . . B 1
H25A H 0.979010 -0.068534 0.713482 0.095 Uiso 0.544(9) 1 calc R . . B 1
C24A C 0.9947(7) 0.0752(5) 0.6157(3) 0.086(2) Uiso 0.544(9) 1 d G . . B 1
H24A H 0.985749 0.052477 0.564465 0.103 Uiso 0.544(9) 1 calc R . . B 1
C23A C 1.0117(6) 0.1803(5) 0.6021(3) 0.0606(18) Uiso 0.544(9) 1 d G . . B 1
H23A H 1.014463 0.229404 0.541614 0.073 Uiso 0.544(9) 1 calc R . . B 1
C22A C 1.0248(5) 0.2135(3) 0.6771(4) 0.0534(15) Uiso 0.544(9) 1 d G . . B 1
H22A H 1.036437 0.285323 0.667781 0.064 Uiso 0.544(9) 1 calc R . . B 1
C27A C 1.0092(13) -0.0447(10) 0.8740(8) 0.101(3) Uiso 0.544(9) 1 d . . . B 1
H27A H 1.107689 -0.073628 0.885298 0.151 Uiso 0.544(9) 1 calc GR . . B 1
H27B H 0.976645 -0.107491 0.875383 0.151 Uiso 0.544(9) 1 calc GR . . B 1
H27C H 0.946684 -0.005494 0.922804 0.151 Uiso 0.544(9) 1 calc GR . . B 1
C20B C 1.0098(10) 0.1223(7) 0.7914(4) 0.080(3) Uiso 0.456(9) 1 d . . . B 2
C25B C 0.9966(10) 0.0308(5) 0.7697(5) 0.068(4) Uiso 0.456(9) 1 d G . . B 2
C24B C 0.9915(10) 0.0355(6) 0.6782(6) 0.087(3) Uiso 0.456(9) 1 d G . . B 2
H24B H 0.982498 -0.027010 0.663356 0.104 Uiso 0.456(9) 1 calc R . . B 2
C23B C 0.9996(9) 0.1318(8) 0.6085(4) 0.089(3) Uiso 0.456(9) 1 d G . . B 2
H23B H 0.996084 0.135117 0.546034 0.106 Uiso 0.456(9) 1 calc R . . B 2
C22B C 1.0128(8) 0.2234(6) 0.6303(5) 0.079(3) Uiso 0.456(9) 1 d G . . B 2
H22B H 1.018289 0.289189 0.582655 0.095 Uiso 0.456(9) 1 calc R . . B 2
C21B C 1.0179(8) 0.2186(5) 0.7217(6) 0.088(3) Uiso 0.456(9) 1 d G . . B 2
H21B H 1.026911 0.281133 0.736599 0.106 Uiso 0.456(9) 1 calc R . . B 2
C26B C 0.9927(13) -0.0670(10) 0.8439(9) 0.092(3) Uiso 0.456(9) 1 d . . . B 2
H26A H 1.083601 -0.098188 0.866627 0.138 Uiso 0.456(9) 1 calc GR . . B 2
H26B H 0.977777 -0.123532 0.820604 0.138 Uiso 0.456(9) 1 calc GR . . B 2
H26C H 0.914036 -0.046248 0.895270 0.138 Uiso 0.456(9) 1 calc GR . . B 2
C27B C 1.0091(16) 0.1318(13) 0.8864(10) 0.109(4) Uiso 0.456(9) 1 d . . . B 2
H27D H 0.920971 0.120634 0.928547 0.164 Uiso 0.456(9) 1 calc GR . . B 2
H27E H 1.013781 0.206713 0.882783 0.164 Uiso 0.456(9) 1 calc GR . . B 2
H27F H 1.092119 0.074284 0.910454 0.164 Uiso 0.456(9) 1 calc GR . . B 2
C30A C 0.3715(12) 0.9139(8) -0.0394(8) 0.128(3) Uani 0.733(8) 1 d . . . C 1
H30A H 0.303631 0.869747 -0.014795 0.191 Uiso 0.733(8) 1 calc GR . . C 1
H30B H 0.388807 0.931934 -0.108038 0.191 Uiso 0.733(8) 1 calc GR . . C 1
H30C H 0.331573 0.983856 -0.017255 0.191 Uiso 0.733(8) 1 calc GR . . C 1
C31A C 0.5087(5) 0.8475(4) -0.0062(4) 0.0810(18) Uani 0.733(8) 1 d . . . C 1
C36A C 0.5152(3) 0.8230(4) 0.0881(3) 0.0653(15) Uani 0.733(8) 1 d G . . C 1
C35A C 0.6443(4) 0.7619(4) 0.1184(3) 0.0692(16) Uani 0.733(8) 1 d G . . C 1
H35A H 0.648717 0.745141 0.182920 0.083 Uiso 0.733(8) 1 calc R . . C 1
C34A C 0.7668(3) 0.7253(4) 0.0544(4) 0.077(2) Uani 0.733(8) 1 d G . . C 1
H34A H 0.855027 0.683567 0.075061 0.092 Uiso 0.733(8) 1 calc R . . C 1
C33A C 0.7603(6) 0.7498(6) -0.0400(4) 0.095(4) Uani 0.733(8) 1 d G . . C 1
H33A H 0.844055 0.724843 -0.083803 0.114 Uiso 0.733(8) 1 calc R . . C 1
C32A C 0.6312(8) 0.8109(6) -0.0703(2) 0.093(4) Uani 0.733(8) 1 d G . . C 1
H32A H 0.626772 0.827695 -0.134810 0.111 Uiso 0.733(8) 1 calc R . . C 1
C37A C 0.3849(7) 0.8601(7) 0.1610(5) 0.098(2) Uani 0.733(8) 1 d . . . C 1
H37A H 0.354860 0.942349 0.150747 0.148 Uiso 0.733(8) 1 calc GR . . C 1
H37B H 0.408837 0.825904 0.223693 0.148 Uiso 0.733(8) 1 calc GR . . C 1
H37C H 0.306833 0.836144 0.155843 0.148 Uiso 0.733(8) 1 calc GR . . C 1
C30B C 0.419(3) 0.944(2) -0.122(2) 0.113(8) Uani 0.267(8) 1 d . . . C 2
H30D H 0.431552 1.018878 -0.149917 0.169 Uiso 0.267(8) 1 calc GR . . C 2
H30E H 0.321721 0.951317 -0.086146 0.169 Uiso 0.267(8) 1 calc GR . . C 2
H30F H 0.435586 0.905154 -0.171656 0.169 Uiso 0.267(8) 1 calc GR . . C 2
C33B C 0.7386(15) 0.7409(13) -0.0195(13) 0.091(9) Uani 0.267(8) 1 d . . . C 2
H33B H 0.827982 0.688224 -0.036599 0.109 Uiso 0.267(8) 1 calc R . . C 2
C32B C 0.6513(19) 0.8026(14) -0.0855(8) 0.087(9) Uani 0.267(8) 1 d G . . C 2
H32B H 0.681108 0.792104 -0.147715 0.104 Uiso 0.267(8) 1 calc R . . C 2
C31B C 0.5205(16) 0.8798(11) -0.0605(10) 0.077(5) Uani 0.267(8) 1 d G . . C 2
C37B C 0.4769(14) 0.8952(10) 0.0305(12) 0.088(6) Uani 0.267(8) 1 d G . . C 2
H37D H 0.387511 0.947888 0.047629 0.105 Uiso 0.267(8) 1 calc R . . C 2
C35B C 0.564(2) 0.8335(13) 0.0965(7) 0.107(11) Uani 0.267(8) 1 d G . . C 2
C34B C 0.695(2) 0.7564(13) 0.0715(11) 0.088(7) Uani 0.267(8) 1 d G . . C 2
H34B H 0.754618 0.714177 0.116634 0.106 Uiso 0.267(8) 1 calc R . . C 2
C36B C 0.539(5) 0.842(2) 0.1904(13) 0.20(2) Uani 0.267(8) 1 d . . . C 2
H36A H 0.605912 0.876931 0.196848 0.296 Uiso 0.267(8) 1 calc GR . . C 2
H36B H 0.554206 0.766449 0.231879 0.296 Uiso 0.267(8) 1 calc GR . . C 2
H36C H 0.440687 0.888054 0.207550 0.296 Uiso 0.267(8) 1 calc GR . . C 2


_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 O1 2.5543(16) . ?
Cu1 N1 2.0272(19) . ?
Cu1 N1 2.0271(19) 2_666 ?
Cu1 N2 2.0364(18) . ?
Cu1 N2 2.0364(18) 2_666 ?
S1 O1 1.4402(16) . ?
S1 O2 1.429(3) . ?
S1 O3 1.430(3) . ?
S1 C12 1.827(3) . ?
F1 C12 1.327(4) . ?
F2 C12 1.325(3) . ?
F3 C12 1.317(4) . ?
N1 C1 1.332(3) . ?
N1 C5 1.333(3) . ?
N2 C10A 1.262(5) . ?
N2 C10B 1.437(5) . ?
N2 C12A 1.365(5) . ?
N2 C12B 1.292(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 C4 1.385(3) . ?
C3 C6 1.478(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 C11 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.344(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.376(6) . ?
C11 H11 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C25 1.397(5) . ?
C11B H11B 0.9500 . ?
C11B C25 1.377(5) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.378(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.384(7) . ?
C13 C14 1.376(3) . ?
C13 C18 1.380(3) . ?
C13 C25 1.482(3) . ?
C13A H13A 0.9500 . ?
C13A C25 1.441(5) . ?
C13B H13B 0.9500 . ?
C13B C25 1.332(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C21A 1.401(10) . ?
C21A C26A 1.3900 . ?
C21A C22A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C27A 1.513(11) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C20B C25B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C27B 1.487(14) . ?
C25B C24B 1.3900 . ?
C25B C26B 1.430(12) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30A C31A 1.486(10) . ?
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C36A C35A 1.3900 . ?
C36A C37A 1.514(6) . ?
C35A H35A 0.9500 . ?
C35A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C30B C31B 1.44(3) . ?
C33B H33B 0.9500 . ?
C33B C32B 1.3900 . ?
C33B C34B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B C37B 1.3900 . ?
C37B H37D 0.9500 . ?
C37B C35B 1.3900 . ?
C35B C34B 1.3900 . ?
C35B C36B 1.41(2) . ?
C34B H34B 0.9500 . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?

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
N1 Cu1 O1 91.82(7) . . ?
N1 Cu1 O1 88.18(7) 2_666 . ?
N1 Cu1 N1 180.0 2_666 . ?
N1 Cu1 N2 91.18(7) 2_666 2_666 ?
N1 Cu1 N2 88.82(7) . 2_666 ?
N1 Cu1 N2 88.82(7) 2_666 . ?
N1 Cu1 N2 91.18(7) . . ?
N2 Cu1 O1 89.04(7) . . ?
N2 Cu1 O1 90.96(7) 2_666 . ?
N2 Cu1 N2 180.0 . 2_666 ?
O1 S1 C12 102.08(12) . . ?
O2 S1 O1 113.59(14) . . ?
O2 S1 O3 116.41(18) . . ?
O2 S1 C12 103.69(16) . . ?
O3 S1 O1 115.21(14) . . ?
O3 S1 C12 103.30(15) . . ?
S1 O1 Cu1 161.93(10) . . ?
C1 N1 Cu1 123.27(16) . . ?
C1 N1 C5 116.4(2) . . ?
C5 N1 Cu1 120.35(16) . . ?
C10A N2 Cu1 121.7(2) . . ?
C10A N2 C12A 120.6(3) . . ?
C10B N2 Cu1 122.9(2) . . ?
C12A N2 Cu1 117.7(2) . . ?
C12B N2 Cu1 124.2(2) . . ?
C12B N2 C10B 112.9(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(2) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 115.9(2) . . ?
C2 C3 C6 121.1(2) . . ?
C4 C3 C6 123.0(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 121.4(2) . . ?
C7 C6 C11 117.9(3) . . ?
C11 C6 C3 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
N2 C10A H10A 118.6 . . ?
N2 C10A C11A 122.8(4) . . ?
C11A C10A H10A 118.6 . . ?
N2 C10B H10B 118.6 . . ?
C11B C10B N2 122.9(4) . . ?
C11B C10B H10B 118.6 . . ?
C6 C11 C10 120.2(4) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C25 122.1(4) . . ?
C25 C11A H11A 119.0 . . ?
C10B C11B H11B 120.9 . . ?
C10B C11B C25 118.3(4) . . ?
C25 C11B H11B 120.9 . . ?
F1 C12 S1 111.6(2) . . ?
F2 C12 S1 111.4(2) . . ?
F2 C12 F1 108.0(3) . . ?
F3 C12 S1 111.2(2) . . ?
F3 C12 F1 106.6(3) . . ?
F3 C12 F2 107.8(3) . . ?
N2 C12A H12A 120.0 . . ?
N2 C12A C13A 120.1(4) . . ?
C13A C12A H12A 120.0 . . ?
N2 C12B H12B 116.4 . . ?
N2 C12B C13B 127.2(4) . . ?
C13B C12B H12B 116.4 . . ?
C14 C13 C18 118.2(2) . . ?
C14 C13 C25 121.7(2) . . ?
C18 C13 C25 120.1(2) . . ?
C12A C13A H13A 119.4 . . ?
C12A C13A C25 121.1(4) . . ?
C25 C13A H13A 119.4 . . ?
C12B C13B H13B 120.6 . . ?
C25 C13B C12B 118.7(4) . . ?
C25 C13B H13B 120.6 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C11A C25 C13 124.1(2) . . ?
C11A C25 C13A 113.2(3) . . ?
C11B C25 C13 117.4(3) . . ?
C13A C25 C13 122.7(2) . . ?
C13B C25 C11B 120.0(3) . . ?
C13B C25 C13 122.6(3) . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
C26A C21A C20A 122.9(6) . . ?
C26A C21A C22A 120.0 . . ?
C22A C21A C20A 117.1(6) . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A C27A 119.9(6) . . ?
C25A C26A C27A 119.9(6) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C20B C21B 120.0 . . ?
C25B C20B C27B 126.1(8) . . ?
C21B C20B C27B 113.8(8) . . ?
C20B C25B C26B 117.4(8) . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B C26B 122.6(8) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C20B C27B H27D 109.5 . . ?
C20B C27B H27E 109.5 . . ?
C20B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C31A C30A H30A 109.5 . . ?
C31A C30A H30B 109.5 . . ?
C31A C30A H30C 109.5 . . ?
C36A C31A C30A 120.4(6) . . ?
C36A C31A C32A 120.0 . . ?
C32A C31A C30A 119.6(6) . . ?
C31A C36A C37A 122.2(5) . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A C37A 117.8(5) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31B C30B H30D 109.5 . . ?
C31B C30B H30E 109.5 . . ?
C31B C30B H30F 109.5 . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C31B C30B 124.5(16) . . ?
C32B C31B C37B 120.0 . . ?
C37B C31B C30B 115.5(17) . . ?
C31B C37B H37D 120.0 . . ?
C35B C37B C31B 120.0 . . ?
C35B C37B H37D 120.0 . . ?
C37B C35B C34B 120.0 . . ?
C37B C35B C36B 127(2) . . ?
C34B C35B C36B 113(2) . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?

_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_SAMM_3_Cu_OTf_OX_PX
_database_code_depnum_ccdc_archive 'CCDC 1953549'
loop_
_audit_author_name
_audit_author_address
"Daniel O'Hearn"
;University of Limerick
Republic of Ireland
;
_audit_update_record             
;
2019-12-07 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_audit_creation_date             2019-09-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2443(13)
_cell_length_b                   13.0741(16)
_cell_length_c                   15.129(2)
_cell_angle_alpha                72.449(5)
_cell_angle_beta                 73.851(5)
_cell_angle_gamma                69.024(4)
_cell_volume                     1770.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.642
_cell_measurement_theta_min      2.996
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0797 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.8344. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             735
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34123
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.729
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest Mo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7572
_reflns_number_total             9084
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+2.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13B)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=
 Sof(H13A)=FVAR(1)
 Sof(C20B)=Sof(C25B)=Sof(C24B)=Sof(H24B)=Sof(C23B)=Sof(H23B)=Sof(C22B)=
 Sof(H22B)=Sof(C21B)=Sof(H21B)=Sof(C26B)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21A)=Sof(C26A)=Sof(C25A)=
 Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C10A(H10A),
 C10B(H10B), C11(H11), C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B),
 C13A(H13A), C13B(H13B), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19),
 C24B(H24B), C23B(H23B), C22B(H22B), C21B(H21B), C25A(H25A), C24A(H24A),
 C23A(H23A), C22A(H22A), C32(H32), C33(H33), C34(H34), C35(H35)
3.b Fitted hexagon refined as free rotating group:
 C20B(C25B,C24B,C23B,C22B,C21B), C21A(C26A,C25A,C24A,C23A,C22A)
3.c Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C26B(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C27B(H27D,
 H27E,H27F), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C)
;
_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
Cu1 Cu 1.000000 0.000000 0.500000 0.03697(13) Uani 1 2 d S T P A .
S1 S 0.60462(8) 0.05954(6) 0.64108(6) 0.0496(2) Uani 1 1 d . . . . .
F1 F 0.5422(3) 0.27696(17) 0.61561(16) 0.0751(6) Uani 1 1 d . . . . .
F2 F 0.4436(3) 0.1980(3) 0.7495(2) 0.1112(11) Uani 1 1 d . . . . .
F3 F 0.6655(3) 0.1836(2) 0.72188(15) 0.0803(7) Uani 1 1 d . . . . .
O1 O 0.73821(18) 0.05917(14) 0.57761(12) 0.0370(4) Uani 1 1 d . . . . .
O2 O 0.6170(4) -0.0292(2) 0.7239(2) 0.0939(11) Uani 1 1 d . . . . .
O3 O 0.4877(3) 0.0815(3) 0.5976(3) 0.0855(10) Uani 1 1 d . . . . .
N1 N 0.9369(2) 0.02327(15) 0.37807(13) 0.0332(4) Uani 1 1 d . . . . .
N2 N 0.9955(2) 0.16446(16) 0.46285(13) 0.0342(4) Uani 1 1 d . . . . .
C1 C 0.8073(3) 0.0239(3) 0.37491(19) 0.0559(8) Uani 1 1 d . . . . .
H1 H 0.741974 0.013108 0.432820 0.067 Uiso 1 1 calc R . . . .
C2 C 0.7635(3) 0.0392(3) 0.29245(18) 0.0466(6) Uani 1 1 d . . . . .
H2 H 0.670082 0.039024 0.294484 0.056 Uiso 1 1 calc R . . . .
C3 C 0.8553(2) 0.05498(17) 0.20673(15) 0.0292(4) Uani 1 1 d . . . . .
C4 C 0.9897(3) 0.0538(3) 0.21021(17) 0.0452(6) Uani 1 1 d . . . . .
H4 H 1.057446 0.063523 0.153354 0.054 Uiso 1 1 calc R . . . .
C5 C 1.0258(3) 0.0386(2) 0.29523(18) 0.0436(6) Uani 1 1 d . . . . .
H5 H 1.118402 0.039033 0.295104 0.052 Uiso 1 1 calc R . . . .
C6 C 0.8109(3) 0.0712(2) 0.11754(17) 0.0363(5) Uani 1 1 d . . . . .
C7 C 0.7040(3) 0.0306(3) 0.1160(2) 0.0529(7) Uani 1 1 d . . . . .
H7 H 0.659819 -0.009530 0.172914 0.064 Uiso 1 1 calc R . . . .
C8 C 0.6612(4) 0.0477(4) 0.0326(3) 0.0734(11) Uani 1 1 d . . . . .
H8 H 0.588957 0.018253 0.032271 0.088 Uiso 1 1 calc R . . . .
C9 C 0.7222(5) 0.1069(4) -0.0498(3) 0.0861(14) Uani 1 1 d . . . . .
H9 H 0.689639 0.121545 -0.106685 0.103 Uiso 1 1 calc R . . . .
C10 C 0.8291(6) 0.1444(5) -0.0495(3) 0.1030(18) Uani 1 1 d . . . . .
H10 H 0.873561 0.183134 -0.107170 0.124 Uiso 1 1 calc R . . . .
C10A C 0.8698(5) 0.2434(4) 0.4455(4) 0.0340(11) Uani 0.541(8) 1 d . . . A 1
H10A H 0.788013 0.221092 0.452945 0.041 Uiso 0.541(8) 1 calc R . . A 1
C10B C 0.8930(7) 0.2453(5) 0.4949(6) 0.0448(18) Uani 0.459(8) 1 d . . . A 2
H10B H 0.816892 0.224302 0.540784 0.054 Uiso 0.459(8) 1 calc R . . A 2
C11 C 0.8754(4) 0.1276(4) 0.0332(2) 0.0725(11) Uani 1 1 d . . . . .
H11 H 0.950727 0.154509 0.031930 0.087 Uiso 1 1 calc R . . . .
C11A C 0.8621(5) 0.3561(4) 0.4170(4) 0.0340(11) Uani 0.541(8) 1 d . . . A 1
H11A H 0.774714 0.410518 0.404114 0.041 Uiso 0.541(8) 1 calc R . . A 1
C11B C 0.8819(6) 0.3594(4) 0.4698(6) 0.0422(18) Uani 0.459(8) 1 d . . . A 2
H11B H 0.801821 0.411902 0.497819 0.051 Uiso 0.459(8) 1 calc R . . A 2
C12 C 0.5613(4) 0.1860(3) 0.6845(2) 0.0553(8) Uani 1 1 d . . . . .
C12A C 1.1032(5) 0.1930(4) 0.4563(5) 0.0366(12) Uani 0.541(8) 1 d . . . A 1
H12A H 1.187718 0.136046 0.471505 0.044 Uiso 0.541(8) 1 calc R . . A 1
C12B C 1.1091(6) 0.2042(4) 0.3976(6) 0.0403(16) Uani 0.459(8) 1 d . . . A 2
H12B H 1.191214 0.150581 0.372585 0.048 Uiso 0.459(8) 1 calc R . . A 2
C13 C 0.9847(2) 0.39282(18) 0.40637(15) 0.0291(4) Uani 1 1 d . . . . .
C13A C 1.1041(5) 0.3036(4) 0.4280(5) 0.0369(12) Uani 0.541(8) 1 d . . . A 1
H13A H 1.189731 0.319378 0.423155 0.044 Uiso 0.541(8) 1 calc R . . A 1
C13B C 1.1047(6) 0.3160(4) 0.3696(6) 0.0382(15) Uani 0.459(8) 1 d . . . A 2
H13B H 1.181552 0.339161 0.326542 0.046 Uiso 0.459(8) 1 calc R . . A 2
C14 C 0.9814(2) 0.51255(18) 0.37564(15) 0.0306(4) Uani 1 1 d . . . . .
C15 C 0.8560(3) 0.5981(2) 0.3850(3) 0.0531(8) Uani 1 1 d . . . . .
H15 H 0.768699 0.580804 0.411371 0.064 Uiso 1 1 calc R . . . .
C16 C 0.8554(3) 0.7098(2) 0.3565(3) 0.0590(8) Uani 1 1 d . . . . .
H16 H 0.767905 0.767844 0.364448 0.071 Uiso 1 1 calc R . . . .
C17 C 0.9785(3) 0.7368(2) 0.3173(2) 0.0490(7) Uani 1 1 d . . . . .
H17 H 0.977471 0.813271 0.296580 0.059 Uiso 1 1 calc R . . . .
C18 C 1.1035(4) 0.6527(3) 0.3080(3) 0.0730(12) Uani 1 1 d . . . . .
H18 H 1.190212 0.670830 0.280872 0.088 Uiso 1 1 calc R . . . .
C19 C 1.1059(3) 0.5409(2) 0.3378(3) 0.0625(10) Uani 1 1 d . . . . .
H19 H 1.194263 0.483341 0.331950 0.075 Uiso 1 1 calc R . . . .
C20A C 0.4571(11) 0.3198(9) 0.1634(8) 0.084(3) Uiso 0.518(11) 1 d . . . B 1
H20A H 0.366213 0.366422 0.144157 0.126 Uiso 0.518(11) 1 calc GR . . B 1
H20B H 0.457155 0.241150 0.185966 0.126 Uiso 0.518(11) 1 calc GR . . B 1
H20C H 0.535268 0.326082 0.109338 0.126 Uiso 0.518(11) 1 calc GR . . B 1
C20B C 0.4832(9) 0.3778(7) 0.2082(5) 0.075(3) Uiso 0.482(11) 1 d . . . B 2
C25B C 0.4942(10) 0.4725(5) 0.2259(4) 0.070(4) Uiso 0.482(11) 1 d G . . B 2
C24B C 0.5007(10) 0.4727(6) 0.3164(6) 0.079(3) Uiso 0.482(11) 1 d G . . B 2
H24B H 0.508213 0.537380 0.328503 0.094 Uiso 0.482(11) 1 calc R . . B 2
C23B C 0.4963(9) 0.3782(8) 0.3892(4) 0.087(3) Uiso 0.482(11) 1 d G . . B 2
H23B H 0.500810 0.378338 0.451027 0.104 Uiso 0.482(11) 1 calc R . . B 2
C22B C 0.4854(8) 0.2836(6) 0.3715(6) 0.077(3) Uiso 0.482(11) 1 d G . . B 2
H22B H 0.482376 0.218985 0.421210 0.093 Uiso 0.482(11) 1 calc R . . B 2
C21B C 0.4788(8) 0.2834(5) 0.2810(7) 0.093(3) Uiso 0.482(11) 1 d G . . B 2
H21B H 0.471346 0.218673 0.268870 0.111 Uiso 0.482(11) 1 calc R . . B 2
C21A C 0.4750(6) 0.3565(5) 0.2365(4) 0.0504(16) Uiso 0.518(11) 1 d . . . B 1
C26A C 0.4888(8) 0.4628(4) 0.2214(3) 0.051(3) Uiso 0.518(11) 1 d G . . B 1
C25A C 0.5021(9) 0.4979(4) 0.2956(5) 0.081(3) Uiso 0.518(11) 1 d G . . B 1
H25A H 0.511480 0.570519 0.285308 0.097 Uiso 0.518(11) 1 calc R . . B 1
C24A C 0.5016(8) 0.4268(6) 0.3849(4) 0.081(3) Uiso 0.518(11) 1 d G . . B 1
H24A H 0.510722 0.450829 0.435670 0.097 Uiso 0.518(11) 1 calc R . . B 1
C23A C 0.4879(6) 0.3206(5) 0.4000(3) 0.063(2) Uiso 0.518(11) 1 d G . . B 1
H23A H 0.487581 0.271985 0.461058 0.076 Uiso 0.518(11) 1 calc R . . B 1
C22A C 0.4746(5) 0.2854(3) 0.3258(5) 0.0523(17) Uiso 0.518(11) 1 d G . . B 1
H22A H 0.465201 0.212829 0.336085 0.063 Uiso 0.518(11) 1 calc R . . B 1
C26B C 0.4801(15) 0.3628(13) 0.1172(11) 0.109(4) Uiso 0.482(11) 1 d . . . B 2
H26A H 0.390399 0.411892 0.097547 0.164 Uiso 0.482(11) 1 calc GR . . B 2
H26B H 0.487715 0.284278 0.122997 0.164 Uiso 0.482(11) 1 calc GR . . B 2
H26C H 0.560209 0.382127 0.070042 0.164 Uiso 0.482(11) 1 calc GR . . B 2
C27A C 0.4829(12) 0.5451(10) 0.1248(8) 0.088(3) Uiso 0.518(11) 1 d . . . B 1
H27A H 0.541560 0.505301 0.074980 0.133 Uiso 0.518(11) 1 calc GR . . B 1
H27B H 0.519222 0.605982 0.122362 0.133 Uiso 0.518(11) 1 calc GR . . B 1
H27C H 0.384150 0.576600 0.115309 0.133 Uiso 0.518(11) 1 calc GR . . B 1
C27B C 0.4907(14) 0.5658(11) 0.1531(10) 0.097(4) Uiso 0.482(11) 1 d . . . B 2
H27D H 0.558765 0.544110 0.097075 0.145 Uiso 0.482(11) 1 calc GR . . B 2
H27E H 0.516349 0.620839 0.171529 0.145 Uiso 0.482(11) 1 calc GR . . B 2
H27F H 0.394631 0.599120 0.138845 0.145 Uiso 0.482(11) 1 calc GR . . B 2
C30 C -0.1197(9) 0.4213(6) 0.9534(6) 0.150(3) Uani 1 1 d . . . . .
H30A H -0.186501 0.376914 0.972828 0.225 Uiso 1 1 calc GR . . . .
H30B H -0.094793 0.440740 0.884260 0.225 Uiso 1 1 calc GR . . . .
H30C H -0.164287 0.490312 0.977074 0.225 Uiso 1 1 calc GR . . . .
C31 C 0.0083(6) 0.3560(4) 0.9918(4) 0.0873(13) Uani 1 1 d . . . . .
C32 C 0.1366(8) 0.3127(5) 0.9301(4) 0.1022(18) Uani 1 1 d . . . . .
H32 H 0.137801 0.327610 0.864469 0.123 Uiso 1 1 calc R . . . .
C33 C 0.2583(7) 0.2497(5) 0.9645(5) 0.1066(19) Uani 1 1 d . . . . .
H33 H 0.342662 0.220431 0.922471 0.128 Uiso 1 1 calc R . . . .
C34 C 0.2605(5) 0.2286(4) 1.0567(4) 0.0917(14) Uani 1 1 d . . . . .
H34 H 0.346223 0.186097 1.079590 0.110 Uiso 1 1 calc R . . . .
C35 C 0.1394(5) 0.2685(4) 1.1167(3) 0.0770(11) Uani 1 1 d . . . . .
H35 H 0.141923 0.252870 1.181891 0.092 Uiso 1 1 calc R . . . .
C36 C 0.0124(4) 0.3310(4) 1.0870(3) 0.0723(10) Uani 1 1 d . . . . .
C37 C -0.1183(6) 0.3690(6) 1.1580(4) 0.1127(19) Uani 1 1 d . . . . .
H37A H -0.096647 0.337319 1.221689 0.169 Uiso 1 1 calc GR . . . .
H37B H -0.194165 0.343266 1.152899 0.169 Uiso 1 1 calc GR . . . .
H37C H -0.149546 0.451266 1.146061 0.169 Uiso 1 1 calc GR . . . .


_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 O1 2.5457(16) . ?
Cu1 N1 2.0243(19) . ?
Cu1 N1 2.0244(19) 2_756 ?
Cu1 N2 2.0386(19) 2_756 ?
Cu1 N2 2.0386(19) . ?
S1 O1 1.4360(17) . ?
S1 O2 1.428(3) . ?
S1 O3 1.423(3) . ?
S1 C12 1.824(3) . ?
F1 C12 1.318(4) . ?
F2 C12 1.320(4) . ?
F3 C12 1.328(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.336(3) . ?
N2 C10A 1.366(5) . ?
N2 C10B 1.299(6) . ?
N2 C12A 1.256(5) . ?
N2 C12B 1.443(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 C4 1.387(3) . ?
C3 C6 1.474(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(4) . ?
C6 C11 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.383(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.393(7) . ?
C11 H11 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C13 1.452(5) . ?
C11B H11B 0.9500 . ?
C11B C13 1.318(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.381(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.382(7) . ?
C13 C13A 1.391(5) . ?
C13 C13B 1.379(6) . ?
C13 C14 1.483(3) . ?
C13A H13A 0.9500 . ?
C13B H13B 0.9500 . ?
C14 C15 1.373(3) . ?
C14 C19 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.358(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C21A 1.408(10) . ?
C20B C25B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B C26B 1.458(14) . ?
C25B C24B 1.3900 . ?
C25B C27B 1.372(13) . ?
C24B H24B 0.9500 . ?
C24B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21A C26A 1.3900 . ?
C21A C22A 1.3900 . ?
C26A C25A 1.3900 . ?
C26A C27A 1.533(12) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.452(8) . ?
C31 C32 1.422(8) . ?
C31 C36 1.387(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.343(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(6) . ?
C36 C37 1.496(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
N1 Cu1 O1 91.95(7) 2_756 . ?
N1 Cu1 O1 88.05(7) . . ?
N1 Cu1 N1 180.00(3) . 2_756 ?
N1 Cu1 N2 91.32(8) . 2_756 ?
N1 Cu1 N2 88.68(7) 2_756 2_756 ?
N1 Cu1 N2 88.68(7) . . ?
N1 Cu1 N2 91.32(7) 2_756 . ?
N2 Cu1 O1 89.07(7) . . ?
N2 Cu1 O1 90.93(7) 2_756 . ?
N2 Cu1 N2 180.0 . 2_756 ?
O1 S1 C12 102.05(13) . . ?
O2 S1 O1 113.45(15) . . ?
O2 S1 C12 103.96(18) . . ?
O3 S1 O1 115.47(16) . . ?
O3 S1 O2 116.3(2) . . ?
O3 S1 C12 103.08(16) . . ?
S1 O1 Cu1 162.19(11) . . ?
C1 N1 Cu1 123.20(17) . . ?
C5 N1 Cu1 120.38(17) . . ?
C5 N1 C1 116.4(2) . . ?
C10A N2 Cu1 117.3(2) . . ?
C10B N2 Cu1 124.9(3) . . ?
C10B N2 C12B 111.9(3) . . ?
C12A N2 Cu1 121.9(2) . . ?
C12A N2 C10A 120.8(3) . . ?
C12B N2 Cu1 123.1(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(2) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.2(2) . . ?
C2 C3 C6 121.0(2) . . ?
C4 C3 C6 122.8(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 120.9(2) . . ?
C11 C6 C3 120.6(2) . . ?
C11 C6 C7 118.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
N2 C10A H10A 120.1 . . ?
N2 C10A C11A 119.7(4) . . ?
C11A C10A H10A 120.1 . . ?
N2 C10B H10B 116.3 . . ?
N2 C10B C11B 127.5(5) . . ?
C11B C10B H10B 116.3 . . ?
C6 C11 C10 119.5(4) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10A C11A H11A 119.3 . . ?
C10A C11A C13 121.4(4) . . ?
C13 C11A H11A 119.3 . . ?
C10B C11B H11B 120.7 . . ?
C13 C11B C10B 118.6(5) . . ?
C13 C11B H11B 120.7 . . ?
F1 C12 S1 111.3(2) . . ?
F1 C12 F2 107.6(3) . . ?
F1 C12 F3 106.8(3) . . ?
F2 C12 S1 111.5(2) . . ?
F2 C12 F3 108.0(3) . . ?
F3 C12 S1 111.4(2) . . ?
N2 C12A H12A 118.6 . . ?
N2 C12A C13A 122.8(4) . . ?
C13A C12A H12A 118.6 . . ?
N2 C12B H12B 118.3 . . ?
C13B C12B N2 123.4(5) . . ?
C13B C12B H12B 118.3 . . ?
C11A C13 C14 123.1(2) . . ?
C11B C13 C13B 120.8(4) . . ?
C11B C13 C14 122.1(3) . . ?
C13A C13 C11A 112.5(3) . . ?
C13A C13 C14 124.4(3) . . ?
C13B C13 C14 117.0(3) . . ?
C12A C13A C13 122.7(4) . . ?
C12A C13A H13A 118.6 . . ?
C13 C13A H13A 118.6 . . ?
C12B C13B H13B 121.2 . . ?
C13 C13B C12B 117.6(4) . . ?
C13 C13B H13B 121.2 . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 C19 117.9(2) . . ?
C19 C14 C13 120.3(2) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 120.7(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
C25B C20B C21B 120.0 . . ?
C25B C20B C26B 126.7(8) . . ?
C21B C20B C26B 113.2(8) . . ?
C24B C25B C20B 120.0 . . ?
C27B C25B C20B 118.0(8) . . ?
C27B C25B C24B 121.9(8) . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C26A C21A C20A 121.4(6) . . ?
C26A C21A C22A 120.0 . . ?
C22A C21A C20A 118.6(6) . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A C27A 121.2(6) . . ?
C25A C26A C27A 118.7(6) . . ?
C26A C25A H25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C20B C26B H26A 109.5 . . ?
C20B C26B H26B 109.5 . . ?
C20B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C32 C31 C30 119.3(6) . . ?
C36 C31 C30 123.4(6) . . ?
C36 C31 C32 117.3(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.1(5) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(5) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C37 121.4(5) . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 C37 119.5(4) . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
