# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2130621'
loop_
_audit_author_name
_audit_author_address
'Rex Handford'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H29 Cu2 F2 N6 O, C6 H4 F2, C2 F6 N O4 S2'
_chemical_formula_sum            'C42 H33 Cu2 F10 N7 O5 S2'
_chemical_formula_weight         1096.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu O C N F S H'
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                   12.9678(3)
_cell_length_b                   14.3694(4)
_cell_length_c                   14.5813(4)
_cell_angle_alpha                63.797(3)
_cell_angle_beta                 69.859(2)
_cell_angle_gamma                65.255(3)
_cell_volume                     2171.18(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33032
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.3720
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.445
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    108.00 175.00   0.50    0.50    --  107.75  30.00   0.00  134
  2  ω     81.00 124.00   0.50    0.50    --   50.71  77.00-180.00   86
  3  ω     92.00 169.00   0.50    0.50    --  107.75  77.00-180.00  154
  4  ω     94.00 170.00   0.50    0.50    --  107.75  45.00  60.00  152
  5  ω    114.00 174.00   0.50    0.50    --  107.75  15.00 120.00  120
  6  ω     32.00 108.00   0.50    0.50    --  107.75-111.00  90.00  152
  7  ω     40.00  85.00   0.50    0.50    --  107.75-111.00 150.00   90
  8  ω     52.00  78.00   0.50    0.50    --  107.75-111.00  60.00   52
  9  ω     32.00  65.00   0.50    0.50    --  107.75 -94.00   0.00   66
 10  ω     33.00  61.00   0.50    0.50    --  107.75-111.00 -60.00   56
 11  ω     64.00  97.00   0.50    0.50    --  107.75-111.00 -60.00   66
 12  ω     62.00 109.00   0.50    0.50    --  107.75-111.00 -90.00   94
 13  ω     48.00  99.00   0.50    0.50    --  107.75 -94.00-180.00  102
 14  ω     31.00 109.00   0.50    0.50    --  107.75-111.00-120.00  156
 15  ω     38.00 103.00   0.50    0.50    --  107.75 -94.00 -60.00  130
 16  ω     73.00 105.00   0.50    0.50    --  107.75 -94.00 -30.00   64
 17  ω     40.00  67.00   0.50    0.50    --  107.75 -94.00 -30.00   54
 18  ω     74.00 100.00   0.50    0.50    --  107.75 -94.00   0.00   52
 19  ω     33.00 134.00   0.50    0.50    --  107.75 -84.00  87.00  202
 20  ω     37.00  74.00   0.50    0.50    --  107.75 -94.00  90.00   74
 21  ω     81.00 106.00   0.50    0.50    --  107.75 -94.00  90.00   50
 22  ω    -24.00  77.00   0.50    0.50    --   50.71 -84.00  87.00  202
 23  ω     43.00  71.00   0.50    0.50    --  107.75 -77.00 -60.00   56
 24  ω     40.00  65.00   0.50    0.50    --  107.75 -61.00-120.00   50
 25  ω     37.00  68.00   0.50    0.50    --  107.75 -61.00-150.00   62
 26  ω     34.00  87.00   0.50    0.50    --  107.75 -77.00   0.00  106
 27  ω    -28.00  23.00   0.50    0.50    --   50.71 -19.00-120.00  102
 28  ω    -28.00  23.00   0.50    0.50    --   50.71 -19.00  90.00  102
 29  ω     36.00  67.00   0.50    0.50    --  107.75 -61.00 120.00   62
 30  ω     38.00  96.00   0.50    0.50    --  107.75 -77.00 150.00  116
 31  ω     82.00 175.00   0.50    0.50    --  107.75  84.00-152.00  186
 32  ω     78.00 125.00   0.50    0.50    --   50.71  84.00-152.00   94
 33  ω     91.00 138.00   0.50    0.50    --  107.75 111.00  60.00   94
 34  ω     76.00 126.00   0.50    0.50    --   50.71 125.00  60.00  100
 35  ω    -74.00 -29.00   0.50    0.50    -- -100.00  61.00  30.00   90
 36  ω    -54.00 -24.00   0.50    0.50    -- -100.00  45.00 150.00   60
 37  ω    -53.00 -24.00   0.50    0.50    -- -100.00  45.00 120.00   58
 38  ω   -109.00 -23.00   0.50    0.50    -- -100.00 110.00 176.60  172
 39  ω   -108.00 -23.00   0.50    0.50    -- -100.00 108.00 118.39  170
 40  ω   -108.00 -78.00   0.50    0.50    -- -100.00 108.00  33.81   60
 41  ω   -110.00 -24.00   0.50    0.50    -- -100.00 113.00 -74.43  172
 42  ω    -77.00  24.00   0.50    0.50    --  -50.71  84.00-152.00  202
 43  ω   -127.00 -32.00   0.50    0.50    -- -100.00 144.00-152.73  190
 44  ω    -92.00 -67.00   0.50    0.50    -- -100.00 111.00-150.00   50
 45  ω   -100.00 -75.00   0.50    0.50    -- -100.00  84.00-152.00   50
 46  ω   -170.00 -88.00   0.50    0.50    -- -100.00 -45.00-180.00  164
 47  ω   -124.00 -81.00   0.50    0.50    --  -50.71 -77.00 -90.00   86
 48  ω   -124.00 -81.00   0.50    0.50    --  -50.71 -77.00 -60.00   86
 49  ω   -175.00 -87.00   0.50    0.50    -- -100.00 -50.00   9.69  176
 50  ω   -173.00 -85.00   0.50    0.50    -- -100.00 -57.00 158.07  176
 51  ω   -175.00 -83.00   0.50    0.50    -- -100.00 -84.00  87.00  184
 52  ω   -126.00 -81.00   0.50    0.50    --  -50.71-125.00  30.00   90
 53  ω   -126.00 -81.00   0.50    0.50    --  -50.71-125.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1067362000
_diffrn_orient_matrix_UB_12      -0.0008709000
_diffrn_orient_matrix_UB_13      -0.0894296000
_diffrn_orient_matrix_UB_21      0.0556098000
_diffrn_orient_matrix_UB_22      -0.1228224000
_diffrn_orient_matrix_UB_23      0.0565123000
_diffrn_orient_matrix_UB_31      -0.0575138000
_diffrn_orient_matrix_UB_32      -0.0279363000
_diffrn_orient_matrix_UB_33      -0.0568088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8506
_reflns_number_total             8865
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.961
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.082
_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)+(0.0723P)²+10.1038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1848
_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. Restrained distances
 F8A-C36A \\sim F6A-C36A \\sim F7A-C36A
 with sigma of 0.0001
 F8-C36 \\sim F7-C36 \\sim F6-C36
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
C36 \\sim S2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
S2 \\sim O3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C36A \\sim S2A: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002 within 2A
Uanis(F7A) = Uanis(F7)
4. Rigid body (RIGU) restrains
 C36, F6, F7, F8
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F4A, C35, F3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H39)=Sof(F10A)=1-FVAR(1)
 Sof(F10)=Sof(H41)=FVAR(1)
 Sof(S2A)=Sof(S1A)=Sof(N7A)=Sof(O3A)=Sof(O1A)=Sof(C36A)=Sof(F7A)=Sof(F6A)=
 Sof(F8A)=Sof(O2A)=Sof(F3A)=Sof(F4A)=1-FVAR(2)
 Sof(S1)=Sof(S2)=Sof(N7)=Sof(O2)=Sof(O3)=Sof(F5)=Sof(O1)=Sof(C36)=Sof(F8)=
 Sof(F6)=Sof(F7)=Sof(F3)=FVAR(2)
 Sof(O5)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=1-FVAR(3)
 Sof(O5A)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C2(H2), C11(H11), C3(H3), C5(H5), C27(H27), C30(H30),
 C12(H12), C22(H22), C29(H29), C24(H24), C28(H28), C16(H16), C23(H23), C17(H17),
  C19(H19), C37(H37), C42(H42), C13(H13), C18(H18), C14(H14), C41(H41),
 C38(H38), C39(H39)
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34A(H34D,H34E,
 H34F), C33A(H33D,H33E,H33F)
;
_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
Cu2 Cu 0.94007(5) 0.45134(5) 0.32167(4) 0.02591(16) Uani 1 1 d . . . . .
Cu1 Cu 0.73895(5) 0.46301(6) 0.29604(5) 0.03550(19) Uani 1 1 d . . . . .
F2 F 1.31142(19) 0.3700(2) 0.19057(19) 0.0339(5) Uani 1 1 d . . . . .
F1 F 0.6338(2) 0.3860(2) 0.0877(2) 0.0390(6) Uani 1 1 d . . . . .
N5 N 1.0745(3) 0.3263(3) 0.4031(2) 0.0243(6) Uani 1 1 d . . . . .
N2 N 1.0223(3) 0.3996(2) 0.1952(2) 0.0208(6) Uani 1 1 d . . . . .
N6 N 1.0383(3) 0.5560(3) 0.2616(2) 0.0258(7) Uani 1 1 d . . . . .
N1 N 0.8530(3) 0.4044(3) 0.1689(2) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.6263(3) 0.5692(3) 0.1965(3) 0.0354(8) Uani 1 1 d . . . . .
N4 N 0.6654(3) 0.3393(3) 0.3401(3) 0.0339(8) Uani 1 1 d . . . . .
O5A O 0.7912(3) 0.4459(5) 0.4137(4) 0.0215(13) Uani 0.712(14) 1 d . . P A 1
F9 F 1.1493(4) -0.1342(3) 0.2905(4) 0.0820(12) Uani 1 1 d . . . . .
C4 C 1.0348(3) 0.3433(3) 0.0560(3) 0.0257(8) Uani 1 1 d . . . . .
C7 C 1.1360(3) 0.3782(3) 0.1689(3) 0.0227(7) Uani 1 1 d . . . . .
C8 C 0.9703(3) 0.3827(3) 0.1390(3) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.6040(3) 0.5280(4) 0.1414(3) 0.0297(8) Uani 1 1 d . . . . .
C26 C 1.1520(3) 0.5126(3) 0.2304(3) 0.0258(8) Uani 1 1 d . . . . .
C25 C 1.0604(4) 0.2618(3) 0.5035(3) 0.0287(8) Uani 1 1 d . . . . .
H25 H 0.984088 0.269889 0.543822 0.034 Uiso 1 1 calc R U . . .
C6 C 1.2062(4) 0.3406(4) 0.0857(3) 0.0307(9) Uani 1 1 d . . . . .
H6 H 1.287377 0.327784 0.069233 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8590(4) 0.3426(3) 0.0371(3) 0.0310(9) Uani 1 1 d . . . . .
H2 H 0.817790 0.328204 0.004744 0.037 Uiso 1 1 calc R U . . .
C20 C 1.1938(3) 0.3944(3) 0.2346(3) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.8008(3) 0.3851(3) 0.1182(3) 0.0253(8) Uani 1 1 d . . . . .
C21 C 1.1829(3) 0.3138(3) 0.3469(3) 0.0246(8) Uani 1 1 d . . . . .
C31 C 0.7326(3) 0.5115(4) 0.4768(3) 0.0293(8) Uani 1 1 d . . . . .
C11 C 0.5294(4) 0.5919(4) 0.0715(3) 0.0343(9) Uani 1 1 d . . . . .
H11 H 0.516353 0.560792 0.032629 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9757(4) 0.3225(3) 0.0058(3) 0.0309(9) Uani 1 1 d . . . . .
H3 H 1.016937 0.294610 -0.049343 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1556(4) 0.3232(4) 0.0299(3) 0.0317(9) Uani 1 1 d . . . . .
H5 H 1.201130 0.297723 -0.026255 0.038 Uiso 1 1 calc R U . . .
C27 C 1.2299(4) 0.5696(4) 0.1968(3) 0.0329(9) Uani 1 1 d . . . . .
H27 H 1.310498 0.535980 0.176795 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6691(4) 0.4075(4) 0.1548(3) 0.0295(8) Uani 1 1 d . . . . .
C30 C 0.9986(4) 0.6602(3) 0.2573(3) 0.0301(8) Uani 1 1 d . . . . .
H30 H 0.917896 0.691727 0.279310 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4747(4) 0.7006(4) 0.0592(4) 0.0389(10) Uani 1 1 d . . . . .
H12 H 0.422178 0.745287 0.012732 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6407(3) 0.3283(4) 0.2640(3) 0.0322(9) Uani 1 1 d . . . . .
C22 C 1.2791(4) 0.2361(4) 0.3875(4) 0.0338(9) Uani 1 1 d . . . . .
H22 H 1.354359 0.227513 0.345003 0.041 Uiso 1 1 calc R U . . .
C29 C 1.0695(4) 0.7235(4) 0.2225(3) 0.0361(10) Uani 1 1 d . . . . .
H29 H 1.038042 0.797574 0.218667 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1529(4) 0.1834(4) 0.5513(3) 0.0344(9) Uani 1 1 d . . . . .
H24 H 1.140357 0.139720 0.623047 0.041 Uiso 1 1 calc R U . . .
C28 C 1.1866(4) 0.6772(4) 0.1933(3) 0.0377(10) Uani 1 1 d . . . . .
H28 H 1.237574 0.718402 0.170975 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5996(4) 0.2459(4) 0.2807(4) 0.0385(10) Uani 1 1 d . . . . .
H16 H 0.584021 0.239953 0.224795 0.046 Uiso 1 1 calc R U . . .
C23 C 1.2630(4) 0.1714(4) 0.4914(4) 0.0385(10) Uani 1 1 d . . . . .
H23 H 1.327761 0.118505 0.521557 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5819(4) 0.1727(4) 0.3813(4) 0.0456(12) Uani 1 1 d . . . . .
H17 H 0.553407 0.115633 0.395696 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6472(4) 0.2674(5) 0.4370(4) 0.0437(12) Uani 1 1 d . . . . .
H19 H 0.663291 0.274763 0.491895 0.052 Uiso 1 1 calc R U . . .
C37 C 0.9697(5) 0.1490(4) 0.3550(4) 0.0508(13) Uani 1 1 d . . . . .
H37 H 0.928169 0.214710 0.369855 0.061 Uiso 1 1 calc R U . . .
C32 C 0.8191(4) 0.5209(4) 0.5187(4) 0.0376(10) Uani 1 1 d . . . . .
H32A H 0.866413 0.563389 0.461008 0.056 Uiso 1 1 calc R U . . .
H32B H 0.869282 0.447680 0.552043 0.056 Uiso 1 1 calc R U . . .
H32C H 0.777318 0.557751 0.569815 0.056 Uiso 1 1 calc R U . . .
C42 C 0.9297(5) 0.1216(5) 0.2980(4) 0.0500(13) Uani 1 1 d . . . . .
H42 H 0.858857 0.167810 0.274820 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4972(4) 0.7439(5) 0.1151(4) 0.0491(13) Uani 1 1 d . . . . .
H13 H 0.461419 0.819075 0.107178 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6062(4) 0.1837(5) 0.4605(4) 0.0493(13) Uani 1 1 d . . . . .
H18 H 0.594778 0.134207 0.529958 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5729(4) 0.6755(4) 0.1829(4) 0.0469(12) Uani 1 1 d . . . . .
H14 H 0.587750 0.705375 0.221832 0.056 Uiso 1 1 calc R U . . .
F10 F 1.2205(5) -0.0842(5) 0.4077(6) 0.100(3) Uani 0.774(11) 1 d . . P B 1
C40 C 1.0894(5) -0.0395(5) 0.3104(5) 0.0525(13) Uani 1 1 d . . . . .
C41 C 0.9904(5) 0.0284(5) 0.2737(4) 0.0519(13) Uani 1 1 d . . . . .
H41 H 0.963610 0.011424 0.231822 0.062 Uiso 0.774(11) 1 calc R U P B 1
C38 C 1.0703(6) 0.0808(5) 0.3905(5) 0.0614(16) Uani 1 1 d . . . . .
H38 H 1.100106 0.098948 0.429317 0.074 Uiso 1 1 calc R U . . .
C39 C 1.1271(6) -0.0141(5) 0.3692(6) 0.0618(16) Uani 1 1 d . . . . .
H39 H 1.194864 -0.063343 0.396446 0.074 Uiso 0.226(11) 1 calc R U P B 2
C33 C 0.6649(7) 0.6263(6) 0.4180(7) 0.042(2) Uani 0.712(14) 1 d . . P A 1
H33A H 0.635133 0.671227 0.461832 0.063 Uiso 0.712(14) 1 calc R U P A 1
H33B H 0.599983 0.624196 0.399881 0.063 Uiso 0.712(14) 1 calc R U P A 1
H33C H 0.715629 0.657840 0.354172 0.063 Uiso 0.712(14) 1 calc R U P A 1
C34 C 0.6502(7) 0.4550(8) 0.5692(5) 0.041(2) Uani 0.712(14) 1 d . . P A 1
H34A H 0.694482 0.380095 0.605957 0.062 Uiso 0.712(14) 1 calc R U P A 1
H34B H 0.591021 0.453225 0.543074 0.062 Uiso 0.712(14) 1 calc R U P A 1
H34C H 0.612677 0.495762 0.617299 0.062 Uiso 0.712(14) 1 calc R U P A 1
S1 S 0.76986(16) 1.03774(16) 0.11711(15) 0.0360(5) Uani 0.584(3) 1 d . . P C 1
S2 S 0.5739(3) 0.9773(3) 0.2407(2) 0.0566(6) Uani 0.584(3) 1 d . U P C 1
S2A S 0.5248(3) 1.0286(3) 0.2212(2) 0.0373(6) Uani 0.416(3) 1 d . U P C 2
S1A S 0.7419(2) 0.9052(2) 0.1477(2) 0.0374(7) Uani 0.416(3) 1 d . . P C 2
N7 N 0.6347(6) 1.0635(5) 0.1547(5) 0.0380(15) Uani 0.584(3) 1 d . . P C 1
N7A N 0.6090(9) 0.9439(9) 0.1624(8) 0.044(2) Uani 0.416(3) 1 d . . P C 2
O3A O 0.5272(8) 1.1377(6) 0.1700(6) 0.0419(19) Uani 0.416(3) 1 d . . P C 2
O4 O 0.5136(4) 0.9960(4) 0.3310(3) 0.0685(13) Uani 1 1 d . . . . .
C35 C 0.8022(5) 0.9900(5) 0.0129(5) 0.0584(14) Uani 1 1 d . . . . .
O2 O 0.7911(6) 1.1383(6) 0.0672(6) 0.0570(17) Uani 0.584(3) 1 d . . P C 1
O1A O 0.7861(8) 0.8013(8) 0.1345(7) 0.052(2) Uani 0.416(3) 1 d . . P C 2
O3 O 0.6374(8) 0.8670(7) 0.2619(6) 0.0761(16) Uani 0.584(3) 1 d . U P C 1
C36A C 0.3951(6) 1.02733(15) 0.20125(15) 0.0373(6) Uani 0.416(3) 1 d D U P C 2
F4 F 0.9145(3) 0.9653(4) -0.0221(4) 0.0925(14) Uani 1 1 d . . . . .
F5 F 0.7500(6) 1.0605(6) -0.0625(5) 0.0555(15) Uani 0.584(3) 1 d . . P C 1
O1 O 0.8406(7) 0.9521(8) 0.1898(6) 0.057(2) Uani 0.584(3) 1 d . . P C 1
C36 C 0.4661(3) 0.99410(16) 0.1797(2) 0.0633(8) Uani 0.584(3) 1 d D U P C 1
F7A F 0.4168(7) 0.9149(2) 0.2471(8) 0.0663(10) Uani 0.416(3) 1 d D . P C 2
F6A F 0.3026(4) 1.0991(3) 0.2452(3) 0.057(2) Uani 0.416(3) 1 d D . P C 2
F8A F 0.3953(7) 1.0756(7) 0.0950(2) 0.065(2) Uani 0.416(3) 1 d D . P C 2
F8 F 0.5149(6) 0.9882(4) 0.0832(2) 0.0757(11) Uani 0.584(3) 1 d D . P C 1
F6 F 0.3927(4) 1.0980(2) 0.1594(6) 0.0758(12) Uani 0.584(3) 1 d D . P C 1
F7 F 0.3800(2) 0.9485(3) 0.2262(5) 0.0663(10) Uani 0.584(3) 1 d D . P C 1
F3 F 0.7869(6) 0.8958(5) 0.0413(5) 0.0676(17) Uani 0.584(3) 1 d . . P C 1
O2A O 0.7890(12) 0.9194(10) 0.2136(12) 0.071(4) Uani 0.416(3) 1 d . . P C 2
F3A F 0.7441(11) 0.9932(15) -0.0521(9) 0.102(4) Uani 0.416(3) 1 d . . P C 2
F10A F 0.9614(17) -0.0088(15) 0.2274(13) 0.073(6) Uani 0.226(11) 1 d . . P B 2
F4A F 0.7572(10) 1.0941(8) 0.0089(10) 0.099(3) Uani 0.416(3) 1 d . . P C 2
O5 O 0.7810(8) 0.5114(14) 0.3694(11) 0.030(4) Uani 0.288(14) 1 d . . P A 2
C34A C 0.7132(19) 0.4058(18) 0.5485(16) 0.045(5) Uani 0.288(14) 1 d . . P A 2
H34D H 0.784769 0.345739 0.541143 0.068 Uiso 0.288(14) 1 calc R U P A 2
H34E H 0.651539 0.397731 0.531143 0.068 Uiso 0.288(14) 1 calc R U P A 2
H34F H 0.690577 0.404187 0.620460 0.068 Uiso 0.288(14) 1 calc R U P A 2
C33A C 0.615(2) 0.605(2) 0.472(2) 0.063(7) Uani 0.288(14) 1 d . . P A 2
H33D H 0.584931 0.618187 0.537955 0.095 Uiso 0.288(14) 1 calc R U P A 2
H33E H 0.560005 0.585035 0.458195 0.095 Uiso 0.288(14) 1 calc R U P A 2
H33F H 0.627002 0.672259 0.415154 0.095 Uiso 0.288(14) 1 calc R U P A 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
Cu2 Cu1 2.6870(8) . ?
Cu2 N5 2.144(3) . ?
Cu2 N2 2.070(3) . ?
Cu2 N6 2.080(3) . ?
Cu2 O5A 1.945(4) . ?
Cu2 O5 1.880(10) . ?
Cu1 N1 2.186(3) . ?
Cu1 N3 2.051(3) . ?
Cu1 N4 2.115(4) . ?
Cu1 O5A 1.937(4) . ?
Cu1 O5 1.816(11) . ?
F2 C20 1.392(4) . ?
F1 C9 1.399(4) . ?
N5 C25 1.339(5) . ?
N5 C21 1.343(5) . ?
N2 C7 1.323(5) . ?
N2 C8 1.371(5) . ?
N6 C26 1.338(5) . ?
N6 C30 1.343(5) . ?
N1 C8 1.367(5) . ?
N1 C1 1.328(5) . ?
N3 C10 1.342(6) . ?
N3 C14 1.339(6) . ?
N4 C15 1.342(6) . ?
N4 C19 1.344(6) . ?
O5A C31 1.413(5) . ?
F9 C40 1.359(6) . ?
C4 C8 1.413(5) . ?
C4 C3 1.407(6) . ?
C4 C5 1.412(6) . ?
C7 C6 1.414(5) . ?
C7 C20 1.539(5) . ?
C10 C11 1.388(6) . ?
C10 C9 1.529(6) . ?
C26 C20 1.531(6) . ?
C26 C27 1.389(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.395(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.357(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.407(6) . ?
C2 C3 1.363(6) . ?
C20 C21 1.532(5) . ?
C1 C9 1.540(5) . ?
C21 C22 1.383(6) . ?
C31 C32 1.523(6) . ?
C31 C33 1.511(8) . ?
C31 C34 1.545(8) . ?
C31 O5 1.474(11) . ?
C31 C34A 1.48(2) . ?
C31 C33A 1.55(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(7) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.390(7) . ?
C9 C15 1.520(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(8) . ?
C15 C16 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(7) . ?
C28 H28 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.385(7) . ?
C23 H23 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(8) . ?
C37 H37 0.9500 . ?
C37 C42 1.369(8) . ?
C37 C38 1.370(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.372(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
F10 C39 1.321(7) . ?
C40 C41 1.360(8) . ?
C40 C39 1.349(8) . ?
C41 H41 0.9500 . ?
C41 F10A 1.243(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(9) . ?
C39 H39 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S1 N7 1.577(7) . ?
S1 C35 1.787(7) . ?
S1 O2 1.400(7) . ?
S1 O1 1.432(8) . ?
S2 N7 1.578(7) . ?
S2 O4 1.359(5) . ?
S2 O3 1.391(9) . ?
S2 C36 1.785(5) . ?
S2A N7A 1.604(10) . ?
S2A O3A 1.416(8) . ?
S2A O4 1.428(5) . ?
S2A C36A 1.811(9) . ?
S1A N7A 1.541(10) . ?
S1A C35 1.893(6) . ?
S1A O1A 1.434(9) . ?
S1A O2A 1.421(11) . ?
C35 F4 1.312(7) . ?
C35 F5 1.284(8) . ?
C35 F3 1.310(9) . ?
C35 F3A 1.377(14) . ?
C35 F4A 1.340(12) . ?
C36A F7A 1.390(3) . ?
C36A F6A 1.390(3) . ?
C36A F8A 1.390(3) . ?
C36 F8 1.355(3) . ?
C36 F6 1.355(3) . ?
C36 F7 1.355(3) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 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
N5 Cu2 Cu1 135.56(9) . . ?
N2 Cu2 Cu1 88.18(9) . . ?
N2 Cu2 N5 89.18(12) . . ?
N2 Cu2 N6 89.19(13) . . ?
N6 Cu2 Cu1 135.52(10) . . ?
N6 Cu2 N5 88.77(13) . . ?
O5A Cu2 Cu1 46.08(12) . . ?
O5A Cu2 N5 108.54(19) . . ?
O5A Cu2 N2 129.62(14) . . ?
O5A Cu2 N6 136.14(18) . . ?
O5 Cu2 Cu1 42.4(3) . . ?
O5 Cu2 N5 131.4(5) . . ?
O5 Cu2 N2 129.2(3) . . ?
O5 Cu2 N6 116.1(5) . . ?
N1 Cu1 Cu2 82.11(8) . . ?
N3 Cu1 Cu2 136.12(12) . . ?
N3 Cu1 N1 87.59(13) . . ?
N3 Cu1 N4 90.64(15) . . ?
N4 Cu1 Cu2 130.76(10) . . ?
N4 Cu1 N1 86.48(13) . . ?
O5A Cu1 Cu2 46.33(11) . . ?
O5A Cu1 N1 123.85(14) . . ?
O5A Cu1 N3 142.68(19) . . ?
O5A Cu1 N4 109.1(2) . . ?
O5 Cu1 Cu2 44.3(3) . . ?
O5 Cu1 N1 125.3(3) . . ?
O5 Cu1 N3 120.7(5) . . ?
O5 Cu1 N4 133.1(5) . . ?
C25 N5 Cu2 126.4(3) . . ?
C25 N5 C21 117.9(3) . . ?
C21 N5 Cu2 115.7(3) . . ?
C7 N2 Cu2 116.2(2) . . ?
C7 N2 C8 117.7(3) . . ?
C8 N2 Cu2 126.0(2) . . ?
C26 N6 Cu2 116.2(3) . . ?
C26 N6 C30 118.0(3) . . ?
C30 N6 Cu2 125.7(3) . . ?
C8 N1 Cu1 127.5(2) . . ?
C1 N1 Cu1 115.0(3) . . ?
C1 N1 C8 117.5(3) . . ?
C10 N3 Cu1 117.0(3) . . ?
C14 N3 Cu1 125.3(3) . . ?
C14 N3 C10 117.7(4) . . ?
C15 N4 Cu1 117.1(3) . . ?
C15 N4 C19 117.6(4) . . ?
C19 N4 Cu1 125.2(3) . . ?
Cu1 O5A Cu2 87.59(18) . . ?
C31 O5A Cu2 122.0(3) . . ?
C31 O5A Cu1 124.7(3) . . ?
C3 C4 C8 118.3(4) . . ?
C3 C4 C5 123.3(4) . . ?
C5 C4 C8 118.4(4) . . ?
N2 C7 C6 123.9(4) . . ?
N2 C7 C20 117.3(3) . . ?
C6 C7 C20 118.9(3) . . ?
N2 C8 C4 121.8(3) . . ?
N1 C8 N2 116.2(3) . . ?
N1 C8 C4 122.0(3) . . ?
N3 C10 C11 122.2(4) . . ?
N3 C10 C9 117.1(3) . . ?
C11 C10 C9 120.6(4) . . ?
N6 C26 C20 116.4(3) . . ?
N6 C26 C27 122.8(4) . . ?
C27 C26 C20 120.8(4) . . ?
N5 C25 H25 118.5 . . ?
N5 C25 C24 122.9(4) . . ?
C24 C25 H25 118.5 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.6 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
F2 C20 C7 106.5(3) . . ?
F2 C20 C26 106.4(3) . . ?
F2 C20 C21 106.7(3) . . ?
C26 C20 C7 113.2(3) . . ?
C26 C20 C21 111.8(3) . . ?
C21 C20 C7 111.7(3) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 C9 116.7(3) . . ?
C2 C1 C9 119.2(3) . . ?
N5 C21 C20 115.4(3) . . ?
N5 C21 C22 122.9(4) . . ?
C22 C21 C20 121.7(4) . . ?
O5A C31 C32 110.1(3) . . ?
O5A C31 C33 112.6(4) . . ?
O5A C31 C34 107.7(4) . . ?
C32 C31 C34 109.1(4) . . ?
C32 C31 C33A 115.4(11) . . ?
C33 C31 C32 107.3(4) . . ?
C33 C31 C34 110.0(5) . . ?
O5 C31 C32 110.4(5) . . ?
O5 C31 C34A 110.9(10) . . ?
O5 C31 C33A 105.5(11) . . ?
C34A C31 C32 104.7(8) . . ?
C34A C31 C33A 110.1(13) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
C26 C27 H27 120.9 . . ?
C26 C27 C28 118.1(4) . . ?
C28 C27 H27 120.9 . . ?
F1 C9 C10 105.9(3) . . ?
F1 C9 C1 106.1(3) . . ?
F1 C9 C15 107.0(3) . . ?
C10 C9 C1 112.0(3) . . ?
C15 C9 C10 114.4(4) . . ?
C15 C9 C1 110.8(3) . . ?
N6 C30 H30 118.5 . . ?
N6 C30 C29 123.0(4) . . ?
C29 C30 H30 118.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
N4 C15 C9 115.6(4) . . ?
N4 C15 C16 123.2(4) . . ?
C16 C15 C9 121.1(4) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 H22 120.9 . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C25 C24 H24 121.1 . . ?
C23 C24 C25 117.9(4) . . ?
C23 C24 H24 121.1 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 H16 121.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
N4 C19 H19 118.5 . . ?
N4 C19 C18 123.0(5) . . ?
C18 C19 H19 118.5 . . ?
C42 C37 H37 120.3 . . ?
C42 C37 C38 119.4(5) . . ?
C38 C37 H37 120.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.9(5) . . ?
C41 C42 H42 119.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(5) . . ?
C14 C13 H13 120.7 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.5 . . ?
N3 C14 C13 123.2(5) . . ?
N3 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C41 C40 F9 120.5(5) . . ?
C39 C40 F9 119.6(6) . . ?
C39 C40 C41 119.8(5) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41 120.4 . . ?
F10A C41 C42 127.5(11) . . ?
F10A C41 C40 113.0(11) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(6) . . ?
C39 C38 H38 120.6 . . ?
F10 C39 C40 118.4(6) . . ?
F10 C39 C38 119.9(6) . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 S1 C35 103.8(3) . . ?
O2 S1 N7 106.9(4) . . ?
O2 S1 C35 103.7(4) . . ?
O2 S1 O1 118.0(5) . . ?
O1 S1 N7 117.1(5) . . ?
O1 S1 C35 105.5(4) . . ?
N7 S2 C36 102.1(3) . . ?
O4 S2 N7 117.4(4) . . ?
O4 S2 O3 110.0(4) . . ?
O4 S2 C36 104.5(3) . . ?
O3 S2 N7 117.8(5) . . ?
O3 S2 C36 102.6(5) . . ?
N7A S2A C36A 93.3(4) . . ?
O3A S2A N7A 116.6(5) . . ?
O3A S2A O4 110.8(4) . . ?
O3A S2A C36A 106.6(4) . . ?
O4 S2A N7A 119.8(5) . . ?
O4 S2A C36A 106.8(3) . . ?
N7A S1A C35 108.6(5) . . ?
O1A S1A N7A 107.9(6) . . ?
O1A S1A C35 99.3(5) . . ?
O2A S1A N7A 117.4(7) . . ?
O2A S1A C35 102.8(8) . . ?
O2A S1A O1A 118.6(6) . . ?
S1 N7 S2 124.1(4) . . ?
S1A N7A S2A 123.0(7) . . ?
F4 C35 S1 107.6(5) . . ?
F4 C35 S1A 120.1(4) . . ?
F4 C35 F3A 112.6(8) . . ?
F4 C35 F4A 110.2(7) . . ?
F5 C35 S1 113.5(5) . . ?
F5 C35 F4 109.2(6) . . ?
F5 C35 F3 109.8(7) . . ?
F3 C35 S1 114.8(5) . . ?
F3 C35 F4 101.2(6) . . ?
F3A C35 S1A 104.8(7) . . ?
F4A C35 S1A 106.6(6) . . ?
F4A C35 F3A 100.7(10) . . ?
F7A C36A S2A 96.5(5) . . ?
F7A C36A F6A 121.5(6) . . ?
F6A C36A S2A 106.3(5) . . ?
F8A C36A S2A 107.7(5) . . ?
F8A C36A F7A 118.3(6) . . ?
F8A C36A F6A 104.9(5) . . ?
F8 C36 S2 110.0(4) . . ?
F6 C36 S2 109.4(4) . . ?
F6 C36 F8 102.6(4) . . ?
F6 C36 F7 94.0(3) . . ?
F7 C36 S2 125.9(3) . . ?
F7 C36 F8 111.3(5) . . ?
Cu1 O5 Cu2 93.2(5) . . ?
C31 O5 Cu2 122.6(8) . . ?
C31 O5 Cu1 129.3(8) . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu1 O5 C31 -138.0(18) . . . . ?
Cu2 N5 C25 C24 -178.8(3) . . . . ?
Cu2 N5 C21 C20 2.5(4) . . . . ?
Cu2 N5 C21 C22 -179.3(3) . . . . ?
Cu2 N2 C7 C6 179.1(3) . . . . ?
Cu2 N2 C7 C20 -0.1(4) . . . . ?
Cu2 N2 C8 N1 1.3(5) . . . . ?
Cu2 N2 C8 C4 -177.6(3) . . . . ?
Cu2 N6 C26 C20 4.8(4) . . . . ?
Cu2 N6 C26 C27 -174.5(3) . . . . ?
Cu2 N6 C30 C29 175.9(3) . . . . ?
Cu2 O5A C31 C32 -37.6(6) . . . . ?
Cu2 O5A C31 C33 82.1(6) . . . . ?
Cu2 O5A C31 C34 -156.4(5) . . . . ?
Cu1 Cu2 O5 C31 142.1(17) . . . . ?
Cu1 N1 C8 N2 0.0(5) . . . . ?
Cu1 N1 C8 C4 179.0(3) . . . . ?
Cu1 N1 C1 C2 -177.1(3) . . . . ?
Cu1 N1 C1 C9 0.6(4) . . . . ?
Cu1 N3 C10 C11 -179.9(3) . . . . ?
Cu1 N3 C10 C9 -2.7(5) . . . . ?
Cu1 N3 C14 C13 -179.8(4) . . . . ?
Cu1 N4 C15 C9 -0.1(5) . . . . ?
Cu1 N4 C15 C16 175.5(3) . . . . ?
Cu1 N4 C19 C18 -175.5(4) . . . . ?
Cu1 O5A C31 C32 -149.4(4) . . . . ?
Cu1 O5A C31 C33 -29.7(6) . . . . ?
Cu1 O5A C31 C34 91.8(5) . . . . ?
F2 C20 C21 N5 178.8(3) . . . . ?
F2 C20 C21 C22 0.5(5) . . . . ?
F1 C9 C15 N4 -178.0(4) . . . . ?
F1 C9 C15 C16 6.3(5) . . . . ?
N5 Cu2 O5 Cu1 -116.5(4) . . . . ?
N5 Cu2 O5 C31 25.6(15) . . . . ?
N5 C25 C24 C23 -1.1(7) . . . . ?
N5 C21 C22 C23 -2.5(7) . . . . ?
N2 Cu2 O5 Cu1 17.5(10) . . . . ?
N2 Cu2 O5 C31 159.6(7) . . . . ?
N2 C7 C6 C5 -1.2(6) . . . . ?
N2 C7 C20 F2 -178.4(3) . . . . ?
N2 C7 C20 C26 -61.8(4) . . . . ?
N2 C7 C20 C21 65.4(4) . . . . ?
N6 Cu2 O5 Cu1 129.9(5) . . . . ?
N6 Cu2 O5 C31 -88.0(12) . . . . ?
N6 C26 C20 F2 174.9(3) . . . . ?
N6 C26 C20 C7 58.3(4) . . . . ?
N6 C26 C20 C21 -68.9(4) . . . . ?
N6 C26 C27 C28 -1.6(6) . . . . ?
N6 C30 C29 C28 -1.8(6) . . . . ?
N1 Cu1 O5 Cu2 -15.3(10) . . . . ?
N1 Cu1 O5 C31 -153.3(9) . . . . ?
N1 C1 C9 F1 177.5(3) . . . . ?
N1 C1 C9 C10 62.4(5) . . . . ?
N1 C1 C9 C15 -66.6(5) . . . . ?
N3 Cu1 O5 Cu2 -126.3(5) . . . . ?
N3 Cu1 O5 C31 95.7(13) . . . . ?
N3 C10 C11 C12 -1.1(6) . . . . ?
N3 C10 C9 F1 -178.2(4) . . . . ?
N3 C10 C9 C1 -63.0(5) . . . . ?
N3 C10 C9 C15 64.1(5) . . . . ?
N4 Cu1 O5 Cu2 108.7(5) . . . . ?
N4 Cu1 O5 C31 -29.3(16) . . . . ?
N4 C15 C16 C17 0.9(7) . . . . ?
N4 C19 C18 C17 -0.4(8) . . . . ?
F9 C40 C41 C42 177.8(5) . . . . ?
F9 C40 C41 F10A 3.3(12) . . . . ?
F9 C40 C39 F10 -1.6(11) . . . . ?
F9 C40 C39 C38 179.4(7) . . . . ?
C7 N2 C8 N1 179.3(3) . . . . ?
C7 N2 C8 C4 0.4(5) . . . . ?
C7 C6 C5 C4 0.2(6) . . . . ?
C7 C20 C21 N5 -65.2(4) . . . . ?
C7 C20 C21 C22 116.6(4) . . . . ?
C8 N2 C7 C6 0.9(6) . . . . ?
C8 N2 C7 C20 -178.3(3) . . . . ?
C8 N1 C1 C2 0.9(6) . . . . ?
C8 N1 C1 C9 178.6(3) . . . . ?
C8 C4 C3 C2 1.2(6) . . . . ?
C8 C4 C5 C6 1.0(6) . . . . ?
C10 N3 C14 C13 -0.3(8) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C10 C9 C15 N4 -61.0(5) . . . . ?
C10 C9 C15 C16 123.3(4) . . . . ?
C26 N6 C30 C29 0.0(6) . . . . ?
C26 C20 C21 N5 62.8(4) . . . . ?
C26 C20 C21 C22 -115.4(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C25 N5 C21 C20 -176.5(3) . . . . ?
C25 N5 C21 C22 1.7(6) . . . . ?
C25 C24 C23 C22 0.3(7) . . . . ?
C6 C7 C20 F2 2.4(5) . . . . ?
C6 C7 C20 C26 119.0(4) . . . . ?
C6 C7 C20 C21 -113.8(4) . . . . ?
C2 C1 C9 F1 -4.6(5) . . . . ?
C2 C1 C9 C10 -119.8(4) . . . . ?
C2 C1 C9 C15 111.2(4) . . . . ?
C20 C7 C6 C5 178.0(4) . . . . ?
C20 C26 C27 C28 179.1(4) . . . . ?
C20 C21 C22 C23 175.6(4) . . . . ?
C1 N1 C8 N2 -177.7(3) . . . . ?
C1 N1 C8 C4 1.3(5) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C9 C15 N4 66.8(5) . . . . ?
C1 C9 C15 C16 -109.0(4) . . . . ?
C21 N5 C25 C24 0.1(6) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C11 C10 C9 F1 -0.9(5) . . . . ?
C11 C10 C9 C1 114.3(4) . . . . ?
C11 C10 C9 C15 -118.6(4) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C3 C4 C8 N2 176.6(3) . . . . ?
C3 C4 C8 N1 -2.3(6) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C3 C2 C1 N1 -1.9(6) . . . . ?
C3 C2 C1 C9 -179.6(4) . . . . ?
C5 C4 C8 N2 -1.3(6) . . . . ?
C5 C4 C8 N1 179.8(4) . . . . ?
C5 C4 C3 C2 178.9(4) . . . . ?
C27 C26 C20 F2 -5.7(5) . . . . ?
C27 C26 C20 C7 -122.4(4) . . . . ?
C27 C26 C20 C21 110.4(4) . . . . ?
C9 C10 C11 C12 -178.2(4) . . . . ?
C9 C15 C16 C17 176.3(4) . . . . ?
C30 N6 C26 C20 -178.9(3) . . . . ?
C30 N6 C26 C27 1.8(6) . . . . ?
C30 C29 C28 C27 1.8(6) . . . . ?
C12 C13 C14 N3 0.5(9) . . . . ?
C15 N4 C19 C18 0.8(7) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C17 C18 C19 0.1(8) . . . . ?
C19 N4 C15 C9 -176.8(4) . . . . ?
C19 N4 C15 C16 -1.1(7) . . . . ?
C37 C42 C41 C40 2.5(8) . . . . ?
C37 C42 C41 F10A 176.1(12) . . . . ?
C37 C38 C39 F10 -176.1(7) . . . . ?
C37 C38 C39 C40 3.0(11) . . . . ?
C32 C31 O5 Cu2 32.2(13) . . . . ?
C32 C31 O5 Cu1 159.8(9) . . . . ?
C42 C37 C38 C39 -1.0(10) . . . . ?
C14 N3 C10 C11 0.6(7) . . . . ?
C14 N3 C10 C9 177.8(4) . . . . ?
C41 C40 C39 F10 176.8(7) . . . . ?
C41 C40 C39 C38 -2.2(11) . . . . ?
C38 C37 C42 C41 -1.7(9) . . . . ?
C39 C40 C41 C42 -0.5(9) . . . . ?
C39 C40 C41 F10A -175.0(11) . . . . ?
N7 S1 C35 F4 -179.2(5) . . . . ?
N7 S1 C35 F5 59.9(6) . . . . ?
N7 S1 C35 F3 -67.5(6) . . . . ?
N7 S2 C36 F8 51.1(4) . . . . ?
N7 S2 C36 F6 -60.9(4) . . . . ?
N7 S2 C36 F7 -171.1(4) . . . . ?
N7A S2A C36A F7A 55.4(6) . . . . ?
N7A S2A C36A F6A -179.0(4) . . . . ?
N7A S2A C36A F8A -67.0(6) . . . . ?
N7A S1A C35 F4 -173.2(7) . . . . ?
N7A S1A C35 F3A -45.5(9) . . . . ?
N7A S1A C35 F4A 60.7(9) . . . . ?
O3A S2A N7A S1A 69.0(10) . . . . ?
O3A S2A C36A F7A 174.4(6) . . . . ?
O3A S2A C36A F6A -60.0(4) . . . . ?
O3A S2A C36A F8A 52.0(5) . . . . ?
O4 S2 N7 S1 114.7(6) . . . . ?
O4 S2 C36 F8 173.8(4) . . . . ?
O4 S2 C36 F6 61.9(4) . . . . ?
O4 S2 C36 F7 -48.4(5) . . . . ?
O4 S2A N7A S1A -69.1(9) . . . . ?
O4 S2A C36A F7A -67.1(5) . . . . ?
O4 S2A C36A F6A 58.5(4) . . . . ?
O4 S2A C36A F8A 170.5(5) . . . . ?
C35 S1 N7 S2 88.9(6) . . . . ?
C35 S1A N7A S2A -97.4(8) . . . . ?
O2 S1 N7 S2 -161.8(6) . . . . ?
O2 S1 C35 F4 69.2(5) . . . . ?
O2 S1 C35 F5 -51.7(6) . . . . ?
O2 S1 C35 F3 -179.1(6) . . . . ?
O1A S1A N7A S2A 155.9(8) . . . . ?
O1A S1A C35 F4 -60.5(7) . . . . ?
O1A S1A C35 F3A 67.2(9) . . . . ?
O1A S1A C35 F4A 173.3(8) . . . . ?
O3 S2 N7 S1 -20.3(8) . . . . ?
O3 S2 C36 F8 -71.3(4) . . . . ?
O3 S2 C36 F6 176.7(4) . . . . ?
O3 S2 C36 F7 66.4(5) . . . . ?
C36A S2A N7A S1A 179.4(7) . . . . ?
O1 S1 N7 S2 -26.8(8) . . . . ?
O1 S1 C35 F4 -55.5(6) . . . . ?
O1 S1 C35 F5 -176.4(6) . . . . ?
O1 S1 C35 F3 56.1(7) . . . . ?
C36 S2 N7 S1 -131.8(5) . . . . ?
O2A S1A N7A S2A 18.7(12) . . . . ?
O2A S1A C35 F4 61.8(8) . . . . ?
O2A S1A C35 F3A -170.5(9) . . . . ?
O2A S1A C35 F4A -64.4(9) . . . . ?
C34A C31 O5 Cu2 -83.4(14) . . . . ?
C34A C31 O5 Cu1 44.2(14) . . . . ?
C33A C31 O5 Cu2 157.5(16) . . . . ?
C33A C31 O5 Cu1 -74.9(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.684

# start Validation Reply Form
_vrf_PLAT097_3                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.96 eA-3  
RESPONSE: A residual electron density peak was noted near atom O1A of the minor 
component of the disordered triflimide molecule. This peak could not be assigned 
in a chemically reasonable fashion and was left as-is. There are no indications 
in the data to suggest twinning.
;
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Resid. Dens.  1.57A   From O1A             2.88 eA-3  
RESPONSE: A residual electron density peak was noted near atom O1A of the minor 
component of the disordered triflimide molecule. This peak could not be assigned 
in a chemically reasonable fashion and was left as-is. There are no indications 
in the data to suggest twinning.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2130623'
loop_
_audit_author_name
_audit_author_address
'Rex Handford'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C36 H24 B Cu2 F2 N6 O2, C2 F6 N O4 S2, 0.75[C6H4F2]'
_chemical_formula_sum            'C38 H24 B Cu2 F8 N7 O6 S2'
_chemical_formula_weight         1028.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu B C N O S F H'
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'
B B 0.0090 0.0039 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.31060(10)
_cell_length_b                   22.6847(3)
_cell_length_c                   15.3728(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.6180(10)
_cell_angle_gamma                90
_cell_volume                     4424.05(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28322
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.4810
_cell_measurement_theta_min      3.0110
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.526
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 173.00   0.50    0.50    --  107.75  45.00  30.00  148
  2  ω    134.00 174.00   0.50    0.50    --  107.75  15.00-120.00   80
  3  ω     98.00 125.00   0.50    0.50    --  107.75  15.00-120.00   54
  4  ω     93.00 122.00   0.50    0.50    --   50.71  77.00  60.00   58
  5  ω     82.00 124.00   0.50    0.50    --   50.71  77.00  90.00   84
  6  ω    -22.00  22.00   0.50    0.50    --  -50.71  19.00 -60.00   88
  7  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00-180.00   50
  8  ω    -51.00 -25.00   0.50    0.50    -- -100.00  45.00-150.00   52
  9  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00   0.00   50
 10  ω    -54.00 -28.00   0.50    0.50    -- -100.00  45.00 150.00   52
 11  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00 120.00   50
 12  ω    -86.00   1.00   0.50    0.50    --  -50.71 102.00  29.00  174
 13  ω   -107.00 -23.00   0.50    0.50    -- -100.00 102.00  29.00  168
 14  ω   -170.00-110.00   0.50    0.50    -- -100.00-102.00 -72.00  120
 15  ω   -123.00 -85.00   0.50    0.50    --  -50.71 -77.00 -60.00   76
 16  ω   -121.00 -82.00   0.50    0.50    --  -50.71 -77.00 150.00   78
 17  ω    -21.00  63.00   0.50    0.50    --   50.71 -57.00 -30.00  168
 18  ω     42.00 102.00   0.50    0.50    --  107.75 -77.00-150.00  120
 19  ω     40.00  70.00   0.50    0.50    --  107.75 -77.00-180.00   60
 20  ω     43.00 102.00   0.50    0.50    --  107.75 -77.00 -60.00  118
 21  ω     39.00  65.00   0.50    0.50    --  107.75 -61.00 -60.00   52
 22  ω     38.00  65.00   0.50    0.50    --  107.75 -61.00  90.00   54
 23  ω     38.00  63.00   0.50    0.50    --  107.75 -61.00 120.00   50
 24  ω     36.00  79.00   0.50    0.50    --  107.75 -77.00 150.00   86
 25  ω     36.00  62.00   0.50    0.50    --  107.75 -61.00 150.00   52
 26  ω     38.00  65.00   0.50    0.50    --  107.75 -61.00  60.00   54
 27  ω     40.00  66.00   0.50    0.50    --  107.75 -61.00   0.00   52
 28  ω     37.00  66.00   0.50    0.50    --  107.75 -61.00 -30.00   58
 29  ω     36.00  68.00   0.50    0.50    --  107.75 -61.00-150.00   64
 30  ω     40.00  65.00   0.50    0.50    --  107.75 -61.00-180.00   50
 31  ω    106.00 131.00   0.50    0.50    --  107.75 102.00  29.00   50
 32  ω     32.00 100.00   0.50    0.50    --  107.75 -94.00 -60.00  136
 33  ω     83.00 108.00   0.50    0.50    --  107.75-102.00 -72.00   50
 34  ω     33.00  59.00   0.50    0.50    --  107.75-102.00 -72.00   52
 35  ω     -7.00  86.00   0.50    0.50    --   50.71-102.00 -72.00  186
 36  ω     58.00 103.00   0.50    0.50    --  107.75-111.00  30.00   90
 37  ω     35.00 103.00   0.50    0.50    --  107.75 -94.00  30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0480477000
_diffrn_orient_matrix_UB_12      -0.0605331000
_diffrn_orient_matrix_UB_13      0.0093439000
_diffrn_orient_matrix_UB_21      -0.0365563000
_diffrn_orient_matrix_UB_22      0.0238475000
_diffrn_orient_matrix_UB_23      0.0792849000
_diffrn_orient_matrix_UB_31      -0.1053999000
_diffrn_orient_matrix_UB_32      0.0193725000
_diffrn_orient_matrix_UB_33      -0.0684601000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8350
_reflns_number_total             9029
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+25.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.1964
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F6-F7 \\sim F7-F8
 with sigma of 0.00001
 F8-C38 \\sim F7-C38 \\sim F6-C38
 with sigma of 0.00001
 F8A-F7A \\sim F7A-F6A
 with sigma of 0.00001
 F8A-C38A \\sim F7A-C38A \\sim F6A-C38A
 with sigma of 0.00001
 F4-C37 \\sim F3-C37 \\sim F5-C37
 with sigma of 0.0001
 F4-F5 \\sim F5-F3
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C37A) = Uanis(C37)
4. Rigid body (RIGU) restrains
 C37A, F5A, F4A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F8, C38, F7, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38A, F6A, F7A, F8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, F5, C37, F3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(S1A)=Sof(S2A)=Sof(N7A)=Sof(O4A)=Sof(O6A)=Sof(F7)=Sof(F6)=Sof(F8)=Sof(C38)=
 Sof(F4A)=Sof(F5A)=Sof(C37A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F5)=Sof(F4)=Sof(N7)=Sof(O4)=Sof(C37)=Sof(F7A)=Sof(F6A)=
 Sof(F8A)=Sof(O6)=Sof(C38A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C29(H29), C3(H3), C5(H5), C25(H25), C27(H27), C30(H30), C19(H19),
 C28(H28), C22(H22), C2(H2), C17(H17), C32(H32), C16(H16), C18(H18), C24(H24),
 C33(H33), C14(H14), C23(H23), C35(H35), C34(H34), C13(H13), C11(H11), C12(H12)
;
_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
Cu2 Cu 0.58358(5) 0.49743(3) 0.74758(5) 0.03279(19) Uani 1 1 d . . . . .
Cu1 Cu 0.72699(5) 0.46890(3) 0.86904(5) 0.0349(2) Uani 1 1 d . . . . .
S1 S 0.6909(2) 0.72289(12) 0.9025(3) 0.0469(7) Uani 0.684(5) 1 d . . P A 1
S2 S 0.5916(3) 0.83022(17) 0.9125(2) 0.0595(8) Uani 0.684(5) 1 d . . P A 1
F2 F 0.2373(2) 0.48396(15) 0.6445(2) 0.0429(7) Uani 1 1 d . . . . .
F1 F 0.8111(3) 0.39147(16) 1.1452(2) 0.0568(9) Uani 1 1 d . . . . .
O1 O 0.7828(3) 0.47879(17) 0.6933(2) 0.0393(8) Uani 1 1 d . . . . .
O2 O 0.7803(3) 0.56949(17) 0.7600(3) 0.0405(8) Uani 1 1 d . . . . .
N2 N 0.4835(3) 0.46329(18) 0.8155(2) 0.0303(8) Uani 1 1 d . . . . .
N1 N 0.6251(3) 0.44240(18) 0.9405(3) 0.0323(9) Uani 1 1 d . . . . .
N6 N 0.4771(3) 0.56757(19) 0.7138(3) 0.0326(9) Uani 1 1 d . . . . .
N5 N 0.4962(3) 0.45572(19) 0.6295(3) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.8266(3) 0.5039(2) 0.9865(3) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.7990(3) 0.3863(2) 0.9083(3) 0.0441(11) Uani 1 1 d . . . . .
C7 C 0.3808(4) 0.4631(2) 0.7743(3) 0.0326(10) Uani 1 1 d . . . . .
C8 C 0.5188(4) 0.4440(2) 0.9035(3) 0.0308(10) Uani 1 1 d . . . . .
O3 O 0.6908(4) 0.6655(2) 0.9304(5) 0.0901(19) Uani 1 1 d . . . . .
C21 C 0.3911(4) 0.4547(2) 0.6102(3) 0.0336(10) Uani 1 1 d . . . . .
C6 C 0.3063(4) 0.4437(2) 0.8156(3) 0.0376(11) Uani 1 1 d . . . . .
H6 H 0.233384 0.443229 0.782561 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3470(4) 0.4890(2) 0.6768(3) 0.0352(11) Uani 1 1 d . . . . .
C29 C 0.4314(5) 0.6696(3) 0.6949(4) 0.0438(13) Uani 1 1 d . . . . .
H29 H 0.453213 0.709614 0.702508 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4949(4) 0.4084(2) 1.0435(4) 0.0417(12) Uani 1 1 d . . . . .
H3 H 0.450889 0.398481 1.079765 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3411(4) 0.4255(2) 0.9047(3) 0.0381(11) Uani 1 1 d . . . . .
H5 H 0.292268 0.412699 0.934805 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3739(4) 0.5540(2) 0.6802(3) 0.0338(10) Uani 1 1 d . . . . .
C25 C 0.5395(4) 0.4273(2) 0.5735(3) 0.0408(12) Uani 1 1 d . . . . .
H25 H 0.614082 0.427355 0.587245 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4504(4) 0.4260(2) 0.9514(3) 0.0354(11) Uani 1 1 d . . . . .
C1 C 0.6656(4) 0.4226(2) 1.0251(3) 0.0357(11) Uani 1 1 d . . . . .
C31 C 0.8492(4) 0.5167(3) 0.6683(3) 0.0382(12) Uani 1 1 d . . . . .
C27 C 0.2971(4) 0.5970(3) 0.6510(3) 0.0410(12) Uani 1 1 d . . . . .
H27 H 0.224998 0.586406 0.626673 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5046(4) 0.6244(2) 0.7208(3) 0.0390(11) Uani 1 1 d . . . . .
H30 H 0.577147 0.634266 0.744584 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8754(4) 0.5562(2) 0.9886(4) 0.0400(12) Uani 1 1 d . . . . .
H19 H 0.862524 0.577990 0.933538 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8459(4) 0.4734(2) 1.0640(4) 0.0406(12) Uani 1 1 d . . . . .
C28 C 0.3270(5) 0.6554(3) 0.6579(4) 0.0461(13) Uani 1 1 d . . . . .
H28 H 0.275704 0.685505 0.637311 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3253(4) 0.4264(3) 0.5344(3) 0.0440(13) Uani 1 1 d . . . . .
H22 H 0.250898 0.426459 0.522076 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6022(4) 0.4060(2) 1.0796(4) 0.0418(12) Uani 1 1 d . . . . .
H2 H 0.633587 0.393274 1.140664 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9640(4) 0.5467(3) 1.1475(4) 0.0471(14) Uani 1 1 d . . . . .
H17 H 1.011238 0.561441 1.202663 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9112(4) 0.5051(3) 0.6124(4) 0.0471(14) Uani 1 1 d . . . . .
H32 H 0.912155 0.467505 0.585326 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9153(4) 0.4926(3) 1.1462(4) 0.0463(13) Uani 1 1 d . . . . .
H16 H 0.928877 0.469310 1.199928 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7851(4) 0.4151(2) 1.0576(4) 0.0436(13) Uani 1 1 d . . . . .
O5 O 0.6020(5) 0.8635(4) 0.9828(4) 0.098(2) Uani 1 1 d . . . . .
C10 C 0.8156(5) 0.3701(3) 0.9961(4) 0.0490(14) Uani 1 1 d . . . . .
C18 C 0.9432(4) 0.5792(3) 1.0674(4) 0.0455(13) Uani 1 1 d . . . . .
H18 H 0.975184 0.616591 1.067048 0.055 Uiso 1 1 calc R U . . .
C36 C 0.8478(4) 0.5709(3) 0.7081(4) 0.0408(12) Uani 1 1 d . . . . .
F5 F 0.8804(3) 0.70670(14) 0.89728(19) 0.0936(13) Uani 0.684(5) 1 d D . P A 1
C24 C 0.4807(5) 0.3982(3) 0.4976(4) 0.0508(15) Uani 1 1 d . . . . .
H24 H 0.513940 0.378406 0.459281 0.061 Uiso 1 1 calc R U . . .
F3 F 0.8747(4) 0.7369(2) 1.02397(14) 0.1122(13) Uani 1 1 d D . . . .
C33 C 0.9724(5) 0.5521(3) 0.5981(4) 0.0537(16) Uani 1 1 d . . . . .
H33 H 1.016325 0.546469 0.560221 0.064 Uiso 1 1 calc R U . . .
F4 F 0.8440(4) 0.79439(9) 0.9161(4) 0.1003(13) Uani 0.684(5) 1 d D . P A 1
B1 B 0.7396(4) 0.5108(3) 0.7533(4) 0.0345(12) Uani 1 1 d . . . . .
C14 C 0.8208(4) 0.3475(3) 0.8517(5) 0.0556(16) Uani 1 1 d . . . . .
H14 H 0.810428 0.358544 0.789947 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3728(5) 0.3979(3) 0.4770(4) 0.0528(16) Uani 1 1 d . . . . .
H23 H 0.330851 0.378359 0.423809 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9082(5) 0.6175(3) 0.6930(4) 0.0520(15) Uani 1 1 d . . . . .
H35 H 0.906768 0.655199 0.719538 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9705(5) 0.6062(3) 0.6374(5) 0.0580(17) Uani 1 1 d . . . . .
H34 H 1.013485 0.636877 0.626093 0.070 Uiso 1 1 calc R U . . .
N7 N 0.6413(6) 0.7702(4) 0.9531(6) 0.063(2) Uani 0.684(5) 1 d . . P A 1
C13 C 0.8584(5) 0.2914(3) 0.8801(7) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.870708 0.264038 0.837668 0.090 Uiso 1 1 calc R U . . .
C11 C 0.8559(6) 0.3158(3) 1.0298(6) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.868415 0.306029 1.092226 0.084 Uiso 1 1 calc R U . . .
O4 O 0.6640(6) 0.7279(3) 0.8050(5) 0.075(2) Uani 0.684(5) 1 d . . P A 1
C37 C 0.8294(4) 0.74051(9) 0.93693(12) 0.0917(12) Uani 0.684(5) 1 d D . P A 1
C12 C 0.8774(6) 0.2759(3) 0.9690(8) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.905243 0.238115 0.989501 0.110 Uiso 1 1 calc R U . . .
F7A F 0.3983(4) 0.86477(13) 0.84771(19) 0.125(3) Uani 0.684(5) 1 d D . P A 1
F6A F 0.4161(3) 0.79468(17) 0.94751(18) 0.123(3) Uani 0.684(5) 1 d D . P A 1
F8A F 0.4170(7) 0.77254(11) 0.8179(3) 0.157(4) Uani 0.684(5) 1 d D . P A 1
O6 O 0.6035(11) 0.8488(4) 0.8290(6) 0.107(4) Uani 0.684(5) 1 d . . P A 1
C38A C 0.4448(4) 0.81478(8) 0.87869(13) 0.086(3) Uani 0.684(5) 1 d D . P A 1
S1A S 0.6919(5) 0.7227(3) 0.9461(5) 0.0462(15) Uani 0.316(5) 1 d . . P A 2
S2A S 0.5487(8) 0.8150(4) 0.8867(6) 0.067(2) Uani 0.316(5) 1 d . . P A 2
N7A N 0.6015(11) 0.7563(7) 0.8704(11) 0.046(4) Uani 0.316(5) 1 d . . P A 2
O4A O 0.6942(12) 0.7305(6) 1.0367(8) 0.058(4) Uani 0.316(5) 1 d . . P A 2
O6A O 0.498(2) 0.8418(15) 0.7985(19) 0.154(14) Uani 0.316(5) 1 d . . P A 2
F7 F 0.3664(3) 0.83181(19) 0.9166(2) 0.115(6) Uani 0.316(5) 1 d D . P A 2
F6 F 0.4507(5) 0.75057(14) 0.9767(2) 0.119(6) Uani 0.316(5) 1 d D . P A 2
F8 F 0.3574(4) 0.75697(16) 0.8226(2) 0.146(8) Uani 0.316(5) 1 d D . P A 2
C38 C 0.4343(4) 0.78729(11) 0.89635(15) 0.088(6) Uani 0.316(5) 1 d D . P A 2
F4A F 0.8054(12) 0.8164(7) 0.9405(13) 0.094(3) Uani 0.316(5) 1 d . . P A 2
F5A F 0.8200(12) 0.7459(8) 0.8448(13) 0.098(3) Uani 0.316(5) 1 d . . P A 2
C37A C 0.812(2) 0.7529(14) 0.933(2) 0.0917(12) Uani 0.316(5) 1 d . . P A 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
Cu2 N2 2.075(4) . ?
Cu2 N6 2.089(4) . ?
Cu2 N5 2.066(4) . ?
Cu2 B1 2.075(6) . ?
Cu1 N1 2.076(4) . ?
Cu1 N3 2.050(4) . ?
Cu1 N4 2.107(5) . ?
Cu1 B1 2.069(6) . ?
S1 O3 1.372(6) . ?
S1 N7 1.583(9) . ?
S1 O4 1.435(8) . ?
S1 C37 1.801(6) . ?
S2 O5 1.292(7) . ?
S2 N7 1.560(9) . ?
S2 O6 1.404(9) . ?
S2 C38A 1.896(7) . ?
F2 C20 1.397(5) . ?
F1 C9 1.392(6) . ?
O1 C31 1.368(6) . ?
O1 B1 1.425(7) . ?
O2 C36 1.371(6) . ?
O2 B1 1.429(7) . ?
N2 C7 1.322(6) . ?
N2 C8 1.363(6) . ?
N1 C8 1.356(6) . ?
N1 C1 1.326(6) . ?
N6 C26 1.349(6) . ?
N6 C30 1.335(7) . ?
N5 C21 1.339(6) . ?
N5 C25 1.337(7) . ?
N3 C19 1.348(7) . ?
N3 C15 1.333(7) . ?
N4 C10 1.351(8) . ?
N4 C14 1.330(8) . ?
C7 C6 1.399(7) . ?
C7 C20 1.545(7) . ?
C8 C4 1.394(7) . ?
O3 S1A 1.319(9) . ?
C21 C20 1.536(7) . ?
C21 C22 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(7) . ?
C20 C26 1.514(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C29 C28 1.371(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(7) . ?
C3 C2 1.367(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.415(7) . ?
C26 C27 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.363(8) . ?
C1 C2 1.408(8) . ?
C1 C9 1.526(7) . ?
C31 C32 1.386(8) . ?
C31 C36 1.375(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(8) . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.375(8) . ?
C15 C16 1.391(7) . ?
C15 C9 1.538(8) . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.389(8) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(8) . ?
C17 C18 1.389(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(9) . ?
C16 H16 0.9500 . ?
C9 C10 1.528(9) . ?
O5 S2A 1.806(10) . ?
C10 C11 1.380(8) . ?
C18 H18 0.9500 . ?
C36 C35 1.390(8) . ?
F5 C37 1.293(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
F3 C37 1.293(3) . ?
F3 C37A 1.44(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(10) . ?
F4 C37 1.293(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(10) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(9) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.358(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(13) . ?
C12 H12 0.9500 . ?
F7A C38A 1.311(3) . ?
F6A C38A 1.311(3) . ?
F8A C38A 1.311(3) . ?
S1A N7A 1.593(16) . ?
S1A O4A 1.395(14) . ?
S1A C37A 1.80(3) . ?
S2A N7A 1.561(18) . ?
S2A O6A 1.45(2) . ?
S2A C38 1.695(12) . ?
F7 C38 1.451(4) . ?
F6 C38 1.451(4) . ?
F8 C38 1.451(4) . ?
F4A C37A 1.45(3) . ?
F5A C37A 1.41(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu2 N6 85.35(16) . . ?
N5 Cu2 N2 89.70(16) . . ?
N5 Cu2 N6 88.34(16) . . ?
N5 Cu2 B1 113.2(2) . . ?
B1 Cu2 N2 145.11(19) . . ?
B1 Cu2 N6 119.6(2) . . ?
N1 Cu1 N4 84.52(18) . . ?
N3 Cu1 N1 89.85(17) . . ?
N3 Cu1 N4 88.60(18) . . ?
N3 Cu1 B1 112.4(2) . . ?
B1 Cu1 N1 145.55(19) . . ?
B1 Cu1 N4 120.4(2) . . ?
O3 S1 N7 116.7(5) . . ?
O3 S1 O4 112.2(5) . . ?
O3 S1 C37 102.5(3) . . ?
N7 S1 C37 104.3(4) . . ?
O4 S1 N7 116.8(5) . . ?
O4 S1 C37 101.5(4) . . ?
O5 S2 N7 104.5(5) . . ?
O5 S2 O6 125.2(6) . . ?
O5 S2 C38A 100.3(4) . . ?
N7 S2 C38A 103.0(4) . . ?
O6 S2 N7 118.5(5) . . ?
O6 S2 C38A 101.4(6) . . ?
C31 O1 B1 106.4(4) . . ?
C36 O2 B1 106.2(4) . . ?
C7 N2 Cu2 119.3(3) . . ?
C7 N2 C8 118.0(4) . . ?
C8 N2 Cu2 122.6(3) . . ?
C8 N1 Cu1 122.4(3) . . ?
C1 N1 Cu1 118.7(3) . . ?
C1 N1 C8 118.9(4) . . ?
C26 N6 Cu2 117.2(3) . . ?
C30 N6 Cu2 124.5(4) . . ?
C30 N6 C26 118.3(4) . . ?
C21 N5 Cu2 118.3(3) . . ?
C25 N5 Cu2 123.2(4) . . ?
C25 N5 C21 118.3(5) . . ?
C19 N3 Cu1 122.7(4) . . ?
C15 N3 Cu1 118.9(4) . . ?
C15 N3 C19 118.3(5) . . ?
C10 N4 Cu1 116.8(4) . . ?
C14 N4 Cu1 124.8(4) . . ?
C14 N4 C10 118.1(5) . . ?
N2 C7 C6 123.8(4) . . ?
N2 C7 C20 114.7(4) . . ?
C6 C7 C20 121.5(4) . . ?
N2 C8 C4 122.3(4) . . ?
N1 C8 N2 115.3(4) . . ?
N1 C8 C4 122.4(4) . . ?
N5 C21 C20 115.3(4) . . ?
N5 C21 C22 123.1(5) . . ?
C22 C21 C20 121.5(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.7 . . ?
F2 C20 C7 106.2(4) . . ?
F2 C20 C21 106.9(4) . . ?
F2 C20 C26 107.6(4) . . ?
C21 C20 C7 113.3(4) . . ?
C26 C20 C7 109.9(4) . . ?
C26 C20 C21 112.5(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
N6 C26 C20 116.0(4) . . ?
N6 C26 C27 121.9(5) . . ?
C27 C26 C20 122.1(5) . . ?
N5 C25 H25 118.8 . . ?
N5 C25 C24 122.4(5) . . ?
C24 C25 H25 118.8 . . ?
C8 C4 C3 117.9(5) . . ?
C8 C4 C5 118.0(4) . . ?
C5 C4 C3 124.0(5) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 C9 115.6(5) . . ?
C2 C1 C9 121.9(4) . . ?
O1 C31 C32 127.7(6) . . ?
O1 C31 C36 109.9(5) . . ?
C36 C31 C32 122.4(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
N6 C30 C29 122.6(5) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N3 C19 H19 118.7 . . ?
N3 C19 C18 122.5(5) . . ?
C18 C19 H19 118.7 . . ?
N3 C15 C16 123.0(5) . . ?
N3 C15 C9 115.7(4) . . ?
C16 C15 C9 121.3(5) . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.1(5) . . ?
C23 C22 H22 121.5 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C31 C32 H32 122.0 . . ?
C31 C32 C33 115.9(6) . . ?
C33 C32 H32 122.0 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 H16 121.0 . . ?
F1 C9 C1 106.7(5) . . ?
F1 C9 C15 107.3(4) . . ?
F1 C9 C10 107.9(4) . . ?
C1 C9 C15 113.6(4) . . ?
C1 C9 C10 108.6(4) . . ?
C10 C9 C15 112.4(5) . . ?
N4 C10 C9 116.3(5) . . ?
N4 C10 C11 123.1(7) . . ?
C11 C10 C9 120.6(6) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O2 C36 C31 109.8(5) . . ?
O2 C36 C35 128.9(6) . . ?
C31 C36 C35 121.3(6) . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33 119.2 . . ?
Cu1 B1 Cu2 68.16(18) . . ?
O1 B1 Cu2 119.6(4) . . ?
O1 B1 Cu1 118.5(4) . . ?
O1 B1 O2 107.6(4) . . ?
O2 B1 Cu2 119.5(4) . . ?
O2 B1 Cu1 119.6(4) . . ?
N4 C14 H14 119.0 . . ?
N4 C14 C13 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C36 C35 H35 121.7 . . ?
C34 C35 C36 116.5(7) . . ?
C34 C35 H35 121.7 . . ?
C33 C34 C35 122.2(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
S2 N7 S1 125.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.6(8) . . ?
C12 C11 H11 121.2 . . ?
F5 C37 S1 111.5(3) . . ?
F3 C37 S1 113.9(4) . . ?
F3 C37 F5 107.7(4) . . ?
F3 C37 F4 105.0(4) . . ?
F4 C37 S1 110.7(4) . . ?
F4 C37 F5 107.7(4) . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
F7A C38A S2 105.9(3) . . ?
F7A C38A F6A 111.9(3) . . ?
F7A C38A F8A 111.9(3) . . ?
F6A C38A S2 111.8(3) . . ?
F6A C38A F8A 103.5(4) . . ?
F8A C38A S2 112.0(5) . . ?
O3 S1A N7A 111.9(8) . . ?
O3 S1A O4A 107.7(8) . . ?
O3 S1A C37A 108.4(11) . . ?
N7A S1A C37A 103.7(13) . . ?
O4A S1A N7A 116.8(10) . . ?
O4A S1A C37A 107.9(13) . . ?
N7A S2A O5 124.5(8) . . ?
N7A S2A C38 99.0(7) . . ?
O6A S2A O5 117.8(16) . . ?
O6A S2A N7A 108.3(15) . . ?
O6A S2A C38 93.3(13) . . ?
C38 S2A O5 107.1(5) . . ?
S2A N7A S1A 124.7(11) . . ?
F7 C38 S2A 113.3(4) . . ?
F6 C38 S2A 112.4(5) . . ?
F6 C38 F7 99.2(3) . . ?
F6 C38 F8 106.4(4) . . ?
F8 C38 S2A 123.2(5) . . ?
F8 C38 F7 99.2(3) . . ?
F3 C37A S1A 94(2) . . ?
F3 C37A F4A 102(2) . . ?
F4A C37A S1A 107.1(19) . . ?
F5A C37A F3 136(2) . . ?
F5A C37A S1A 113.0(18) . . ?
F5A C37A F4A 102(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 N2 C7 C6 -176.8(4) . . . . ?
Cu2 N2 C7 C20 0.4(6) . . . . ?
Cu2 N2 C8 N1 -7.2(6) . . . . ?
Cu2 N2 C8 C4 174.2(4) . . . . ?
Cu2 N6 C26 C20 3.9(5) . . . . ?
Cu2 N6 C26 C27 -176.5(4) . . . . ?
Cu2 N6 C30 C29 177.9(4) . . . . ?
Cu2 N5 C21 C20 4.0(6) . . . . ?
Cu2 N5 C21 C22 -178.0(4) . . . . ?
Cu2 N5 C25 C24 177.6(4) . . . . ?
Cu1 N1 C8 N2 1.1(6) . . . . ?
Cu1 N1 C8 C4 179.7(4) . . . . ?
Cu1 N1 C1 C2 177.4(4) . . . . ?
Cu1 N1 C1 C9 -6.5(6) . . . . ?
Cu1 N3 C19 C18 -179.2(4) . . . . ?
Cu1 N3 C15 C16 177.6(4) . . . . ?
Cu1 N3 C15 C9 -3.3(6) . . . . ?
Cu1 N4 C10 C9 -3.0(7) . . . . ?
Cu1 N4 C10 C11 175.8(5) . . . . ?
Cu1 N4 C14 C13 -173.2(5) . . . . ?
F2 C20 C26 N6 177.1(4) . . . . ?
F2 C20 C26 C27 -2.4(6) . . . . ?
F1 C9 C10 N4 -178.1(5) . . . . ?
F1 C9 C10 C11 3.1(8) . . . . ?
O1 C31 C32 C33 -179.9(5) . . . . ?
O1 C31 C36 O2 0.0(5) . . . . ?
O1 C31 C36 C35 -179.6(5) . . . . ?
O2 C36 C35 C34 179.5(5) . . . . ?
N2 C7 C6 C5 2.1(8) . . . . ?
N2 C7 C20 F2 178.9(4) . . . . ?
N2 C7 C20 C21 61.8(6) . . . . ?
N2 C7 C20 C26 -65.0(6) . . . . ?
N2 C8 C4 C3 -178.1(5) . . . . ?
N2 C8 C4 C5 2.8(8) . . . . ?
N1 C8 C4 C3 3.4(8) . . . . ?
N1 C8 C4 C5 -175.7(5) . . . . ?
N1 C1 C2 C3 2.1(9) . . . . ?
N1 C1 C9 F1 -177.1(4) . . . . ?
N1 C1 C9 C15 64.8(6) . . . . ?
N1 C1 C9 C10 -61.0(6) . . . . ?
N6 C26 C27 C28 -1.0(8) . . . . ?
N5 C21 C20 F2 178.6(4) . . . . ?
N5 C21 C20 C7 -64.7(6) . . . . ?
N5 C21 C20 C26 60.7(5) . . . . ?
N5 C21 C22 C23 0.3(8) . . . . ?
N5 C25 C24 C23 0.1(9) . . . . ?
N3 C19 C18 C17 1.5(9) . . . . ?
N3 C15 C16 C17 1.7(9) . . . . ?
N3 C15 C9 F1 -176.8(5) . . . . ?
N3 C15 C9 C1 -59.0(7) . . . . ?
N3 C15 C9 C10 64.8(6) . . . . ?
N4 C10 C11 C12 -1.6(11) . . . . ?
N4 C14 C13 C12 -2.5(11) . . . . ?
C7 N2 C8 N1 176.8(4) . . . . ?
C7 N2 C8 C4 -1.8(7) . . . . ?
C7 C6 C5 C4 -1.0(8) . . . . ?
C7 C20 C26 N6 61.9(5) . . . . ?
C7 C20 C26 C27 -117.7(5) . . . . ?
C8 N2 C7 C6 -0.7(8) . . . . ?
C8 N2 C7 C20 176.6(4) . . . . ?
C8 N1 C1 C2 -3.2(8) . . . . ?
C8 N1 C1 C9 172.8(5) . . . . ?
O3 S1 N7 S2 -153.9(6) . . . . ?
O3 S1 C37 F5 60.7(4) . . . . ?
O3 S1 C37 F3 -61.4(5) . . . . ?
O3 S1 C37 F4 -179.4(5) . . . . ?
O3 S1A N7A S2A 152.3(11) . . . . ?
O3 S1A C37A F3 -82.6(15) . . . . ?
O3 S1A C37A F4A 173.5(17) . . . . ?
O3 S1A C37A F5A 62(2) . . . . ?
C21 N5 C25 C24 0.9(8) . . . . ?
C21 C20 C26 N6 -65.3(5) . . . . ?
C21 C20 C26 C27 115.1(5) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C6 C7 C20 F2 -3.7(6) . . . . ?
C6 C7 C20 C21 -120.9(5) . . . . ?
C6 C7 C20 C26 112.4(5) . . . . ?
C6 C5 C4 C8 -1.3(8) . . . . ?
C6 C5 C4 C3 179.7(5) . . . . ?
C20 C7 C6 C5 -175.0(5) . . . . ?
C20 C21 C22 C23 178.3(5) . . . . ?
C20 C26 C27 C28 178.6(5) . . . . ?
C26 N6 C30 C29 -0.1(7) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C25 N5 C21 C20 -179.2(4) . . . . ?
C25 N5 C21 C22 -1.1(8) . . . . ?
C25 C24 C23 C22 -0.9(9) . . . . ?
C4 C3 C2 C1 1.8(8) . . . . ?
C1 N1 C8 N2 -178.2(4) . . . . ?
C1 N1 C8 C4 0.4(7) . . . . ?
C1 C9 C10 N4 66.6(6) . . . . ?
C1 C9 C10 C11 -112.2(6) . . . . ?
C31 O1 B1 Cu2 142.7(4) . . . . ?
C31 O1 B1 Cu1 -137.6(4) . . . . ?
C31 O1 B1 O2 2.0(5) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C31 C36 C35 C34 -0.9(8) . . . . ?
C30 N6 C26 C20 -178.0(4) . . . . ?
C30 N6 C26 C27 1.6(7) . . . . ?
C30 C29 C28 C27 2.6(8) . . . . ?
C19 N3 C15 C16 -1.0(8) . . . . ?
C19 N3 C15 C9 178.2(5) . . . . ?
C15 N3 C19 C18 -0.7(8) . . . . ?
C15 C9 C10 N4 -60.0(6) . . . . ?
C15 C9 C10 C11 121.3(6) . . . . ?
C28 C29 C30 N6 -2.0(8) . . . . ?
C22 C21 C20 F2 0.5(7) . . . . ?
C22 C21 C20 C7 117.2(5) . . . . ?
C22 C21 C20 C26 -117.4(5) . . . . ?
C2 C3 C4 C8 -4.4(8) . . . . ?
C2 C3 C4 C5 174.6(5) . . . . ?
C2 C1 C9 F1 -1.0(7) . . . . ?
C2 C1 C9 C15 -119.2(6) . . . . ?
C2 C1 C9 C10 115.0(6) . . . . ?
C32 C31 C36 O2 -179.6(4) . . . . ?
C32 C31 C36 C35 0.8(8) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C16 C15 C9 F1 2.4(8) . . . . ?
C16 C15 C9 C1 120.2(6) . . . . ?
C16 C15 C9 C10 -116.0(6) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C9 C1 C2 C3 -173.7(5) . . . . ?
C9 C15 C16 C17 -177.4(5) . . . . ?
C9 C10 C11 C12 177.1(7) . . . . ?
O5 S2 N7 S1 -154.2(7) . . . . ?
O5 S2 C38A F7A 69.5(4) . . . . ?
O5 S2 C38A F6A -52.6(5) . . . . ?
O5 S2 C38A F8A -168.2(4) . . . . ?
O5 S2A N7A S1A 16.1(18) . . . . ?
O5 S2A C38 F7 46.9(6) . . . . ?
O5 S2A C38 F6 -64.5(6) . . . . ?
O5 S2A C38 F8 166.1(4) . . . . ?
C10 N4 C14 C13 0.8(9) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C18 C17 C16 C15 -0.8(9) . . . . ?
C36 O2 B1 Cu2 -142.7(4) . . . . ?
C36 O2 B1 Cu1 137.1(4) . . . . ?
C36 O2 B1 O1 -2.0(5) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
C36 C35 C34 C33 0.7(9) . . . . ?
B1 O1 C31 C32 178.3(5) . . . . ?
B1 O1 C31 C36 -1.3(5) . . . . ?
B1 O2 C36 C31 1.2(5) . . . . ?
B1 O2 C36 C35 -179.2(5) . . . . ?
C14 N4 C10 C9 -177.5(5) . . . . ?
C14 N4 C10 C11 1.3(9) . . . . ?
C14 C13 C12 C11 2.0(12) . . . . ?
N7 S1 C37 F5 -177.2(4) . . . . ?
N7 S1 C37 F3 60.7(5) . . . . ?
N7 S1 C37 F4 -57.3(5) . . . . ?
N7 S2 C38A F7A 177.1(4) . . . . ?
N7 S2 C38A F6A 55.0(4) . . . . ?
N7 S2 C38A F8A -60.6(4) . . . . ?
O4 S1 N7 S2 -17.2(10) . . . . ?
O4 S1 C37 F5 -55.4(4) . . . . ?
O4 S1 C37 F3 -177.5(4) . . . . ?
O4 S1 C37 F4 64.4(4) . . . . ?
C37 S1 N7 S2 93.8(7) . . . . ?
O6 S2 N7 S1 -9.4(11) . . . . ?
O6 S2 C38A F7A -59.8(4) . . . . ?
O6 S2 C38A F6A 178.1(4) . . . . ?
O6 S2 C38A F8A 62.5(4) . . . . ?
C38A S2 N7 S1 101.4(7) . . . . ?
N7A S1A C37A F3 158.4(13) . . . . ?
N7A S1A C37A F4A 54(2) . . . . ?
N7A S1A C37A F5A -57(2) . . . . ?
N7A S2A C38 F7 177.3(6) . . . . ?
N7A S2A C38 F6 65.9(8) . . . . ?
N7A S2A C38 F8 -63.4(8) . . . . ?
O4A S1A N7A S2A 27.5(16) . . . . ?
O4A S1A C37A F3 33.9(18) . . . . ?
O4A S1A C37A F4A -70(2) . . . . ?
O4A S1A C37A F5A 178(2) . . . . ?
O6A S2A N7A S1A 161.5(17) . . . . ?
O6A S2A C38 F7 -73.6(14) . . . . ?
O6A S2A C38 F6 175.0(14) . . . . ?
O6A S2A C38 F8 45.7(15) . . . . ?
C38 S2A N7A S1A -102.0(12) . . . . ?
C37A S1A N7A S2A -91.0(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 492A^3 in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C6H4F2] per Asymmetric Unit 
which account for 174 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.029 0.213 0.272 123.4 44.1 '0.75 C6H4F2'
2 0.029 0.787 0.728 123.4 44.7 '0.75 C6H4F2'
3 0.471 0.287 0.772 123.4 44.8 '0.75 C6H4F2'
4 0.529 0.713 0.228 123.4 43.9 '0.75 C6H4F2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2130622'
loop_
_audit_author_name
_audit_author_address
'Simon J. Teat'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H69 B2 Cu4 F16 N14 O12.50 S4'
_chemical_formula_weight         2110.49

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'
B B 0.0090 0.0039 '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'

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

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

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

_cell_length_a                   12.48590(10)
_cell_length_b                   32.2974(3)
_cell_length_c                   21.2406(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5430(10)
_cell_angle_gamma                90
_cell_volume                     8565.15(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52590
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      78.4150

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             4276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.946
_shelx_estimated_absorpt_T_min   0.526
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            122461
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.438
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17501
_reflns_number_gt                14574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except the
 low occupancy disordered counter anion. Hydrogen
 atoms were placed geometrically where possible and
 in the rotational fourier map for the methyl groups and
 refined using a riding model. Geometrical and displacement
 parameter restraints were used to model the counter anions and 
 and solvent molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1627P)²+18.0029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17501
_refine_ls_number_parameters     1501
_refine_ls_number_restraints     1299
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2677
_refine_ls_wR_factor_gt          0.2561
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.39258(6) 0.34705(2) 0.88095(3) 0.0488(2) Uani 1 1 d . . . . .
Cu1 Cu 0.46718(6) 0.41100(2) 0.85817(3) 0.0493(2) Uani 1 1 d . . . . .
Cu1A Cu 0.89058(5) 0.34249(2) 0.63881(4) 0.0530(2) Uani 1 1 d . . . . .
Cu2A Cu 0.87525(6) 0.39294(3) 0.56112(4) 0.0597(2) Uani 1 1 d . . . . .
F1A F 0.7882(2) 0.21574(10) 0.68738(15) 0.0615(7) Uani 1 1 d . . . . .
F2 F 0.3078(3) 0.22716(10) 0.79497(14) 0.0626(8) Uani 1 1 d . . . . .
F2A F 0.7176(3) 0.41824(14) 0.37746(15) 0.0800(11) Uani 1 1 d . . . . .
F1 F 0.6157(4) 0.48212(12) 0.70424(19) 0.0861(12) Uani 1 1 d . . . . .
O1A O 1.0869(3) 0.39464(12) 0.62965(19) 0.0594(9) Uani 1 1 d . . . . .
N1 N 0.4974(3) 0.39097(12) 0.76681(18) 0.0463(8) Uani 1 1 d . . . . .
N2 N 0.4222(3) 0.32746(12) 0.78900(17) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.5050(4) 0.38691(12) 0.99218(17) 0.0662(10) Uani 1 1 d . . . . .
O2A O 0.9568(3) 0.42773(14) 0.6858(2) 0.0710(11) Uani 1 1 d . . . . .
N1A N 0.7880(3) 0.30408(14) 0.58773(19) 0.0505(9) Uani 1 1 d . . . . .
N4A N 0.8091(3) 0.32394(13) 0.72069(19) 0.0507(9) Uani 1 1 d . . . . .
N3 N 0.4160(3) 0.46682(13) 0.8202(2) 0.0538(10) Uani 1 1 d . . . . .
N6 N 0.4376(3) 0.28870(13) 0.91339(18) 0.0489(9) Uani 1 1 d . . . . .
N3A N 0.9896(3) 0.29084(14) 0.65268(19) 0.0505(9) Uani 1 1 d . . . . .
O1 O 0.3339(4) 0.40978(14) 0.97826(19) 0.0718(11) Uani 1 1 d . . . . .
N5 N 0.2374(3) 0.32217(15) 0.87030(19) 0.0561(10) Uani 1 1 d . . . . .
N4 N 0.6208(3) 0.43738(14) 0.8587(2) 0.0581(11) Uani 1 1 d . . . . .
N2A N 0.7714(3) 0.35445(16) 0.5114(2) 0.0559(10) Uani 1 1 d . . . . .
N6A N 0.7764(3) 0.44294(16) 0.5383(2) 0.0584(11) Uani 1 1 d . . . . .
N5A N 0.9511(4) 0.40586(16) 0.4745(3) 0.0651(12) Uani 1 1 d . . . . .
C8 C 0.4763(3) 0.35170(15) 0.7470(2) 0.0433(9) Uani 1 1 d . . . . .
C1A C 0.7681(3) 0.26708(18) 0.6088(2) 0.0526(12) Uani 1 1 d . . . . .
C4 C 0.5067(4) 0.33701(16) 0.6879(2) 0.0490(10) Uani 1 1 d . . . . .
C9A C 0.8205(4) 0.25576(16) 0.6722(2) 0.0505(11) Uani 1 1 d . . . . .
C15A C 0.7824(4) 0.28387(16) 0.7261(2) 0.0504(11) Uani 1 1 d . . . . .
C20 C 0.3341(4) 0.26532(17) 0.8219(2) 0.0537(11) Uani 1 1 d . . . . .
C7 C 0.3982(4) 0.28939(16) 0.7732(2) 0.0469(10) Uani 1 1 d . . . . .
C10A C 0.9430(4) 0.25518(16) 0.6673(2) 0.0483(10) Uani 1 1 d . . . . .
C5 C 0.4821(4) 0.29500(17) 0.6732(2) 0.0507(11) Uani 1 1 d . . . . .
H5 H 0.503368 0.283527 0.634086 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4029(4) 0.25584(16) 0.8812(2) 0.0492(10) Uani 1 1 d . . . . .
C1 C 0.5466(4) 0.41613(17) 0.7271(2) 0.0545(11) Uani 1 1 d . . . . .
C30 C 0.4960(4) 0.28252(17) 0.9655(2) 0.0535(11) Uani 1 1 d . . . . .
H30 H 0.520647 0.305886 0.988678 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4706(5) 0.48330(16) 0.7731(3) 0.0582(12) Uani 1 1 d . . . . .
C8A C 0.7472(4) 0.31575(19) 0.5308(2) 0.0560(13) Uani 1 1 d . . . . .
C21 C 0.2295(4) 0.28663(19) 0.8380(2) 0.0551(12) Uani 1 1 d . . . . .
C14A C 1.0974(4) 0.29161(19) 0.6454(2) 0.0543(12) Uani 1 1 d . . . . .
H14A H 1.131327 0.316977 0.634898 0.065 Uiso 1 1 calc R U . . .
C7A C 0.7347(4) 0.3669(2) 0.4552(3) 0.0621(14) Uani 1 1 d . . . . .
C16A C 0.7259(4) 0.26794(19) 0.7757(3) 0.0572(12) Uani 1 1 d . . . . .
H16A H 0.708048 0.239371 0.777335 0.069 Uiso 1 1 calc R U . . .
C27A C 0.6608(4) 0.4746(2) 0.4615(3) 0.0655(15) Uani 1 1 d . . . . .
H27A H 0.628863 0.474047 0.420788 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4286(4) 0.27150(16) 0.7151(2) 0.0509(11) Uani 1 1 d . . . . .
H6 H 0.411556 0.243485 0.705780 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4267(4) 0.21578(18) 0.8992(3) 0.0578(12) Uani 1 1 d . . . . .
H27 H 0.402187 0.192968 0.874768 0.069 Uiso 1 1 calc R U . . .
C30A C 0.7528(4) 0.47386(18) 0.5779(3) 0.0596(13) Uani 1 1 d . . . . .
H30A H 0.784881 0.473757 0.618639 0.071 Uiso 1 1 calc R U . . .
C11A C 1.0004(4) 0.21885(18) 0.6771(2) 0.0552(12) Uani 1 1 d . . . . .
H11A H 0.965487 0.193965 0.689051 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5217(5) 0.24369(19) 0.9869(3) 0.0607(13) Uani 1 1 d . . . . .
H29 H 0.563068 0.240304 1.024309 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5596(4) 0.36464(18) 0.6475(2) 0.0545(12) Uani 1 1 d . . . . .
H3 H 0.582063 0.355779 0.607080 0.065 Uiso 1 1 calc R U . . .
C26A C 0.7316(4) 0.4439(2) 0.4800(3) 0.0602(13) Uani 1 1 d . . . . .
C19A C 0.7794(4) 0.34978(17) 0.7670(2) 0.0545(12) Uani 1 1 d . . . . .
H19A H 0.797703 0.378250 0.763931 0.065 Uiso 1 1 calc R U . . .
C13A C 1.1589(4) 0.2564(2) 0.6529(2) 0.0581(13) Uani 1 1 d . . . . .
H13A H 1.234152 0.257509 0.646960 0.070 Uiso 1 1 calc R U . . .
C12A C 1.1107(4) 0.22010(19) 0.6689(2) 0.0589(13) Uani 1 1 d . . . . .
H12A H 1.152370 0.195735 0.674494 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6521(4) 0.45744(18) 0.8072(3) 0.0656(15) Uani 1 1 d . . . . .
C18A C 0.7228(5) 0.3363(2) 0.8190(3) 0.0624(14) Uani 1 1 d . . . . .
H18A H 0.703028 0.355319 0.851030 0.075 Uiso 1 1 calc R U . . .
C3A C 0.6601(4) 0.2497(2) 0.5193(3) 0.0674(16) Uani 1 1 d . . . . .
H3A H 0.615040 0.231148 0.496589 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5710(5) 0.45949(17) 0.7530(3) 0.0612(13) Uani 1 1 d . . . . .
C4A C 0.6826(4) 0.2886(2) 0.4945(3) 0.0605(14) Uani 1 1 d . . . . .
C20A C 0.7673(4) 0.4099(2) 0.4350(3) 0.0648(15) Uani 1 1 d . . . . .
C22 C 0.1307(4) 0.2701(2) 0.8203(2) 0.0642(15) Uani 1 1 d . . . . .
H22 H 0.126398 0.245071 0.797043 0.077 Uiso 1 1 calc R U . . .
C6A C 0.6717(4) 0.3416(2) 0.4155(3) 0.0701(17) Uani 1 1 d . . . . .
H6A H 0.648516 0.351240 0.375375 0.084 Uiso 1 1 calc R U . . .
C2A C 0.7031(4) 0.2379(2) 0.5766(3) 0.0594(13) Uani 1 1 d . . . . .
H2A H 0.689520 0.211310 0.593780 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3297(4) 0.48701(18) 0.8420(3) 0.0634(14) Uani 1 1 d . . . . .
H14 H 0.290375 0.475298 0.875723 0.076 Uiso 1 1 calc R U . . .
C5A C 0.6452(4) 0.3038(2) 0.4353(3) 0.0692(17) Uani 1 1 d . . . . .
H5A H 0.600871 0.286767 0.409543 0.083 Uiso 1 1 calc R U . . .
C21A C 0.8888(4) 0.4121(2) 0.4242(3) 0.0641(14) Uani 1 1 d . . . . .
C2 C 0.5783(5) 0.40423(19) 0.6668(3) 0.0611(13) Uani 1 1 d . . . . .
H2 H 0.612418 0.423457 0.639752 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0392(4) 0.2911(3) 0.8375(3) 0.076(2) Uani 1 1 d . . . . .
H23 H -0.029219 0.280812 0.825457 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6892(5) 0.4344(2) 0.9073(4) 0.0750(18) Uani 1 1 d . . . . .
H19 H 0.668342 0.419121 0.943339 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1484(4) 0.3417(2) 0.8872(3) 0.0633(14) Uani 1 1 d . . . . .
H25 H 0.154662 0.366607 0.910645 0.076 Uiso 1 1 calc R U . . .
C17A C 0.6956(4) 0.2949(2) 0.8238(3) 0.0636(14) Uani 1 1 d . . . . .
H17A H 0.657077 0.285034 0.859067 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4868(5) 0.20945(19) 0.9532(3) 0.0648(14) Uani 1 1 d . . . . .
H28 H 0.503765 0.182231 0.967030 0.078 Uiso 1 1 calc R U . . .
C28A C 0.6373(4) 0.5059(2) 0.5032(3) 0.0659(15) Uani 1 1 d . . . . .
H28A H 0.589216 0.527392 0.491291 0.079 Uiso 1 1 calc R U . . .
C29A C 0.6842(5) 0.5058(2) 0.5623(3) 0.0638(13) Uani 1 1 d . . . . .
H29A H 0.669617 0.527262 0.591593 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2965(5) 0.5248(2) 0.8164(4) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.235846 0.538776 0.832760 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4417(7) 0.52060(19) 0.7449(3) 0.0778(19) Uani 1 1 d . . . . .
H11 H 0.481480 0.531786 0.710988 0.093 Uiso 1 1 calc R U . . .
C24 C 0.0474(5) 0.3273(3) 0.8723(3) 0.0734(17) Uani 1 1 d . . . . .
H24 H -0.014781 0.341700 0.885493 0.088 Uiso 1 1 calc R U . . .
C32 C 0.4772(7) 0.40678(19) 1.0508(3) 0.0738(17) Uani 1 1 d . . . . .
C12 C 0.3511(7) 0.5411(2) 0.7686(4) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.328765 0.566660 0.750546 0.105 Uiso 1 1 calc R U . . .
C25A C 1.0568(5) 0.4077(2) 0.4684(4) 0.0738(17) Uani 1 1 d . . . . .
H25A H 1.101419 0.403783 0.504344 0.089 Uiso 1 1 calc R U . . .
C31A C 1.1391(5) 0.4269(3) 0.6654(3) 0.0817(17) Uani 1 1 d . . . . .
C31 C 0.3571(7) 0.4058(2) 1.0471(3) 0.0776(19) Uani 1 1 d . . . . .
C22A C 0.9289(6) 0.4194(3) 0.3651(4) 0.0820(19) Uani 1 1 d . . . . .
H22A H 0.882446 0.422961 0.329871 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5283(7) 0.3826(2) 1.1045(3) 0.0812(19) Uani 1 1 d . . . . .
H36A H 0.497654 0.391708 1.144500 0.122 Uiso 1 1 calc R U . . .
H36B H 0.605752 0.387601 1.105100 0.122 Uiso 1 1 calc R U . . .
H36C H 0.514534 0.353016 1.098587 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7897(6) 0.4530(3) 0.9070(5) 0.091(2) Uani 1 1 d . . . . .
H18 H 0.835689 0.451265 0.942788 0.109 Uiso 1 1 calc R U . . .
C32A C 1.0574(5) 0.4402(2) 0.7153(4) 0.0754(17) Uani 1 1 d . . . . .
C24A C 1.1036(6) 0.4154(2) 0.4103(5) 0.091(2) Uani 1 1 d . . . . .
H24A H 1.179297 0.416449 0.406495 0.109 Uiso 1 1 calc R U . . .
B1 B 0.4213(6) 0.3929(2) 0.9484(3) 0.0588(14) Uani 1 1 d . . . . .
B1A B 0.9761(5) 0.3978(2) 0.6390(3) 0.0604(15) Uani 1 1 d . . . . .
C35A C 1.0529(6) 0.4845(3) 0.7326(4) 0.090(2) Uani 1 1 d . . . . .
H35D H 1.124831 0.494112 0.744247 0.135 Uiso 1 1 calc R U . . .
H35E H 1.004854 0.488070 0.768452 0.135 Uiso 1 1 calc R U . . .
H35F H 1.026002 0.500608 0.696746 0.135 Uiso 1 1 calc R U . . .
C23A C 1.0389(6) 0.4214(3) 0.3586(5) 0.095(2) Uani 1 1 d . . . . .
H23A H 1.069381 0.426859 0.318637 0.113 Uiso 1 1 calc R U . . .
C34 C 0.3085(6) 0.3644(2) 1.0675(3) 0.0792(18) Uani 1 1 d . . . . .
H34A H 0.348266 0.341590 1.048189 0.119 Uiso 1 1 calc R U . . .
H34B H 0.233307 0.363097 1.053944 0.119 Uiso 1 1 calc R U . . .
H34C H 0.312812 0.361928 1.113459 0.119 Uiso 1 1 calc R U . . .
C16 C 0.7515(5) 0.4761(3) 0.8021(4) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.772623 0.490093 0.764863 0.111 Uiso 1 1 calc R U . . .
C35 C 0.5247(9) 0.4507(2) 1.0494(4) 0.107(3) Uani 1 1 d . . . . .
H35A H 0.475880 0.469135 1.026401 0.160 Uiso 1 1 calc R U . . .
H35B H 0.594139 0.450040 1.028262 0.160 Uiso 1 1 calc R U . . .
H35C H 0.534377 0.460778 1.092551 0.160 Uiso 1 1 calc R U . . .
C17 C 0.8202(5) 0.4731(3) 0.8557(5) 0.107(3) Uani 1 1 d . . . . .
H17 H 0.888923 0.485735 0.854805 0.128 Uiso 1 1 calc R U . . .
C36A C 1.0701(8) 0.4128(4) 0.7737(5) 0.125(4) Uani 1 1 d . . . . .
H36D H 1.099309 0.385818 0.761414 0.187 Uiso 1 1 calc R U . . .
H36E H 1.000170 0.408823 0.793373 0.187 Uiso 1 1 calc R U . . .
H36F H 1.119143 0.426103 0.803814 0.187 Uiso 1 1 calc R U . . .
C33 C 0.2992(9) 0.4409(3) 1.0807(4) 0.118(4) Uani 1 1 d . . . . .
H33A H 0.323228 0.442026 1.124752 0.177 Uiso 1 1 calc R U . . .
H33B H 0.221782 0.435892 1.079089 0.177 Uiso 1 1 calc R U . . .
H33C H 0.315323 0.467215 1.059993 0.177 Uiso 1 1 calc R U . . .
C33A C 1.2477(7) 0.4173(4) 0.6783(7) 0.153(4) Uani 1 1 d . . . . .
H33D H 1.279788 0.439428 0.703814 0.229 Uiso 1 1 calc R U . . .
H33E H 1.286566 0.414739 0.638649 0.229 Uiso 1 1 calc R U . . .
H33F H 1.251887 0.391089 0.701446 0.229 Uiso 1 1 calc R U . . .
C34A C 1.1453(10) 0.4654(3) 0.6158(5) 0.119(3) Uani 1 1 d . . . . .
H34D H 1.072900 0.475915 0.607337 0.178 Uiso 1 1 calc R U . . .
H34E H 1.177045 0.455829 0.576354 0.178 Uiso 1 1 calc R U . . .
H34F H 1.189475 0.487568 0.633817 0.178 Uiso 1 1 calc R U . . .
N7 N 0.4275(6) 0.1363(2) 0.6062(3) 0.0631(15) Uani 0.647(7) 1 d D U P A 1
S1 S 0.4268(3) 0.17645(13) 0.56323(19) 0.0539(8) Uani 0.647(7) 1 d D U P A 1
O3 O 0.5086(4) 0.16701(18) 0.5217(3) 0.0915(13) Uani 1 1 d D U . . .
O4 O 0.4202(6) 0.21554(19) 0.5912(3) 0.0604(16) Uani 0.647(7) 1 d D U P A 1
C37 C 0.3049(7) 0.1717(3) 0.5153(4) 0.0646(16) Uani 0.647(7) 1 d D U P A 1
F3 F 0.3055(6) 0.2000(2) 0.4702(3) 0.0799(18) Uani 0.647(7) 1 d D U P A 1
F4 F 0.3043(6) 0.1355(2) 0.4848(3) 0.0802(18) Uani 0.647(7) 1 d D U P A 1
F5 F 0.2214(5) 0.1745(3) 0.5505(3) 0.0803(18) Uani 0.647(7) 1 d D U P A 1
S2 S 0.3991(2) 0.13742(9) 0.67660(13) 0.0646(7) Uani 0.688(5) 1 d D U P A 1
O5 O 0.3793(7) 0.0970(2) 0.6985(3) 0.084(2) Uani 0.688(5) 1 d D U P A 1
O6 O 0.3316(4) 0.1701(2) 0.6973(3) 0.0693(16) Uani 0.688(5) 1 d D U P A 1
C38 C 0.5274(7) 0.1489(3) 0.7127(4) 0.070(2) Uani 0.688(5) 1 d D U P A 1
F6 F 0.5706(4) 0.1838(2) 0.6897(3) 0.0807(16) Uani 0.688(5) 1 d D U P A 1
F7 F 0.5972(5) 0.1185(2) 0.7059(3) 0.0963(19) Uani 0.688(5) 1 d D U P A 1
F8 F 0.5158(7) 0.1556(3) 0.7762(3) 0.0846(19) Uani 0.688(5) 1 d D U P A 1
N7A N 0.3809(15) 0.1679(5) 0.6304(7) 0.064(2) Uani 0.227(7) 1 d D U P A 2
S1A S 0.4211(11) 0.1818(5) 0.5612(6) 0.0632(19) Uani 0.227(7) 1 d D U P A 2
O4A O 0.4123(16) 0.2262(4) 0.5633(9) 0.060(4) Uani 0.227(7) 1 d D U P A 2
C37A C 0.2997(13) 0.1697(6) 0.5164(8) 0.065(2) Uani 0.227(7) 1 d D U P A 2
F3A F 0.3142(15) 0.1779(7) 0.4564(7) 0.076(3) Uani 0.227(7) 1 d D U P A 2
F4A F 0.2745(15) 0.1295(5) 0.5177(10) 0.079(3) Uani 0.227(7) 1 d D U P A 2
F5A F 0.2191(14) 0.1929(6) 0.5331(10) 0.075(4) Uani 0.227(7) 1 d D U P A 2
S2A S 0.3952(8) 0.1253(3) 0.6602(4) 0.090(2) Uani 0.312(5) 1 d D U P A 2
O5A O 0.4073(15) 0.0925(4) 0.6179(7) 0.094(4) Uani 0.312(5) 1 d D U P A 2
O6A O 0.3223(12) 0.1209(5) 0.7111(6) 0.080(3) Uani 0.312(5) 1 d D U P A 2
C38A C 0.5211(12) 0.1278(6) 0.6984(8) 0.086(3) Uani 0.312(5) 1 d D U P A 2
F6A F 0.5965(11) 0.1418(6) 0.6591(7) 0.106(4) Uani 0.312(5) 1 d D U P A 2
F7A F 0.5495(15) 0.0914(5) 0.7215(8) 0.111(4) Uani 0.312(5) 1 d D U P A 2
F8A F 0.5220(16) 0.1560(6) 0.7468(9) 0.098(4) Uani 0.312(5) 1 d D U P A 2
N7' N 0.381(3) 0.1366(14) 0.6053(4) 0.067(2) Uiso 0.088(3) 1 d D U P A 3
S1' S 0.4101(9) 0.1437(4) 0.5313(5) 0.056(2) Uiso 0.088(3) 1 d D U P A 3
O4' O 0.387(3) 0.1105(9) 0.4912(16) 0.086(7) Uiso 0.088(3) 1 d D U P A 3
C37' C 0.3131(17) 0.1823(8) 0.5054(13) 0.066(3) Uiso 0.088(3) 1 d D U P A 3
F3' F 0.361(3) 0.2085(10) 0.4663(16) 0.069(5) Uiso 0.088(3) 1 d D U P A 3
F4' F 0.275(3) 0.2053(10) 0.5520(15) 0.079(4) Uiso 0.088(3) 1 d D U P A 3
F5' F 0.236(2) 0.1623(11) 0.4768(17) 0.080(4) Uiso 0.088(3) 1 d D U P A 3
S2' S 0.3991(2) 0.13742(9) 0.67660(13) 0.0646(7) Uani 0.088(3) 1 d D . P A 3
N7B N 1.4303(7) 0.3483(3) 0.4079(4) 0.071(2) Uani 0.534(3) 1 d D . P B 1
S1B S 1.39336(17) 0.36954(7) 0.47442(9) 0.0446(5) Uani 0.534(3) 1 d D . P B 1
O3A O 1.4913(5) 0.3782(3) 0.5041(3) 0.0637(16) Uani 0.534(3) 1 d D . P B 1
O4B O 1.3119(7) 0.3976(3) 0.4693(4) 0.081(2) Uani 0.534(3) 1 d D . P B 1
C37B C 1.3428(8) 0.3242(3) 0.5137(5) 0.0645(16) Uani 0.534(3) 1 d D . P B 1
F5B F 1.2512(6) 0.3128(3) 0.4869(4) 0.091(2) Uani 0.534(3) 1 d D . P B 1
F3B F 1.3221(5) 0.3367(2) 0.5731(3) 0.0760(16) Uani 0.534(3) 1 d D . P B 1
F4B F 1.4185(7) 0.2960(3) 0.5177(6) 0.110(3) Uani 0.534(3) 1 d D . P B 1
S2B S 1.3588(3) 0.33339(11) 0.34962(16) 0.0790(9) Uani 0.534(3) 1 d D . P B 1
O6B O 1.2413(6) 0.3363(3) 0.3542(4) 0.0757(19) Uani 0.534(3) 1 d D . P B 1
O5B O 1.3958(10) 0.2994(3) 0.3178(5) 0.101(3) Uani 0.534(3) 1 d D . P B 1
C38B C 1.3908(9) 0.3766(3) 0.3006(5) 0.0764(18) Uani 0.534(3) 1 d D . P B 1
F7B F 1.3364(12) 0.3688(4) 0.2446(5) 0.108(3) Uani 0.534(3) 1 d D . P B 1
F6B F 1.4962(6) 0.3750(3) 0.2916(4) 0.090(2) Uani 0.534(3) 1 d D . P B 1
F8B F 1.3562(6) 0.4131(2) 0.3275(4) 0.089(2) Uani 0.534(3) 1 d D . P B 1
N7C N 1.3479(8) 0.3672(3) 0.4014(5) 0.084(3) Uani 0.466(3) 1 d D . P B 2
S1C S 1.3129(4) 0.31800(17) 0.4125(4) 0.132(2) Uani 0.466(3) 1 d D . P B 2
O3B O 1.3857(12) 0.2847(4) 0.4061(11) 0.167(6) Uani 0.466(3) 1 d D . P B 2
O4C O 1.2030(9) 0.3134(5) 0.4027(11) 0.166(6) Uani 0.466(3) 1 d D . P B 2
C37C C 1.3235(14) 0.3238(5) 0.4980(6) 0.156(4) Uani 0.466(3) 1 d D . P B 2
F3C F 1.2682(14) 0.3561(6) 0.5173(8) 0.196(6) Uani 0.466(3) 1 d D . P B 2
F4C F 1.4261(11) 0.3286(6) 0.5163(9) 0.185(5) Uani 0.466(3) 1 d D . P B 2
F5C F 1.2849(14) 0.2920(6) 0.5262(11) 0.245(7) Uani 0.466(3) 1 d D . P B 2
S2C S 1.41971(15) 0.37491(8) 0.34449(9) 0.0394(6) Uani 0.466(3) 1 d D . P B 2
O5C O 1.4851(9) 0.4103(3) 0.3511(5) 0.089(3) Uani 0.466(3) 1 d D . P B 2
O6C O 1.4689(9) 0.3363(4) 0.3247(8) 0.123(4) Uani 0.466(3) 1 d D . P B 2
C38C C 1.3206(10) 0.3856(4) 0.2876(5) 0.079(3) Uani 0.466(3) 1 d D . P B 2
F7C F 1.3685(11) 0.3897(7) 0.2319(4) 0.160(7) Uani 0.466(3) 1 d D . P B 2
F8C F 1.2720(5) 0.4213(2) 0.2975(3) 0.0678(17) Uani 0.466(3) 1 d D . P B 2
F9C F 1.2515(9) 0.3548(3) 0.2800(8) 0.140(6) Uani 0.466(3) 1 d . . P B 2
O7 O 0.494(2) 0.0011(5) 0.5154(8) 0.103(5) Uani 0.5 1 d D U P C -1
C42 C 0.5571(15) 0.0670(6) 0.4873(10) 0.097(6) Uani 0.5 1 d D U P C -1
H42A H 0.616408 0.080966 0.509172 0.145 Uiso 0.5 1 calc R U P C -1
H42B H 0.511216 0.087635 0.466747 0.145 Uiso 0.5 1 calc R U P C -1
H42C H 0.585866 0.048083 0.455577 0.145 Uiso 0.5 1 calc R U P C -1
C41 C 0.4931(12) 0.0430(4) 0.5338(7) 0.091(4) Uani 0.5 1 d D U P C -1
H41A H 0.524727 0.045916 0.576466 0.109 Uiso 0.5 1 calc R U P C -1
H41B H 0.418635 0.053508 0.534704 0.109 Uiso 0.5 1 calc R U P C -1
C40 C 0.4107(11) -0.0174(6) 0.5503(9) 0.112(6) Uani 0.5 1 d D U P C -1
H40A H 0.340772 -0.011540 0.529814 0.134 Uiso 0.5 1 calc R U P C -1
H40B H 0.409656 -0.005555 0.593266 0.134 Uiso 0.5 1 calc R U P C -1
C39 C 0.427(3) -0.0626(7) 0.5540(19) 0.22(2) Uani 0.5 1 d D U P C -1
H39A H 0.369620 -0.075204 0.578245 0.328 Uiso 0.5 1 calc R U P C -1
H39B H 0.427604 -0.074288 0.511389 0.328 Uiso 0.5 1 calc R U P C -1
H39C H 0.496347 -0.068315 0.574711 0.328 Uiso 0.5 1 calc R U P C -1


_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
Cu2 N6 2.082(4) . ?
Cu2 N2 2.089(4) . ?
Cu2 B1 2.089(6) . ?
Cu2 N5 2.108(4) . ?
Cu2 Cu1 2.3189(10) . ?
Cu1 N3 2.073(4) . ?
Cu1 N1 2.084(4) . ?
Cu1 B1 2.089(6) . ?
Cu1 N4 2.099(5) . ?
Cu1A B1A 2.080(6) . ?
Cu1A N1A 2.081(4) . ?
Cu1A N3A 2.096(4) . ?
Cu1A N4A 2.110(4) . ?
Cu1A Cu2A 2.3255(11) . ?
Cu2A B1A 2.075(6) . ?
Cu2A N2A 2.078(4) . ?
Cu2A N6A 2.087(5) . ?
Cu2A N5A 2.119(5) . ?
F1A C9A 1.393(6) . ?
F2 C20 1.397(6) . ?
F2A C20A 1.391(6) . ?
F1 C9 1.390(6) . ?
O1A B1A 1.404(7) . ?
O1A C31A 1.442(7) . ?
N1 C1 1.326(7) . ?
N1 C8 1.361(6) . ?
N2 C7 1.309(6) . ?
N2 C8 1.370(6) . ?
O2 B1 1.406(8) . ?
O2 C32 1.446(7) . ?
O2A B1A 1.409(9) . ?
O2A C32A 1.455(7) . ?
N1A C1A 1.301(7) . ?
N1A C8A 1.361(7) . ?
N4A C15A 1.342(7) . ?
N4A C19A 1.345(7) . ?
N3 C10 1.328(7) . ?
N3 C14 1.346(7) . ?
N6 C26 1.332(6) . ?
N6 C30 1.335(6) . ?
N3A C10A 1.329(7) . ?
N3A C14A 1.356(6) . ?
O1 B1 1.380(8) . ?
O1 C31 1.493(7) . ?
N5 C25 1.330(7) . ?
N5 C21 1.340(7) . ?
N4 C15 1.333(8) . ?
N4 C19 1.337(7) . ?
N2A C7A 1.336(7) . ?
N2A C8A 1.351(8) . ?
N6A C30A 1.340(8) . ?
N6A C26A 1.354(7) . ?
N5A C21A 1.331(8) . ?
N5A C25A 1.330(7) . ?
C8 C4 1.399(6) . ?
C1A C2A 1.416(7) . ?
C1A C9A 1.535(7) . ?
C4 C3 1.406(7) . ?
C4 C5 1.425(7) . ?
C9A C10A 1.534(7) . ?
C9A C15A 1.540(7) . ?
C15A C16A 1.374(7) . ?
C20 C21 1.518(8) . ?
C20 C7 1.527(7) . ?
C20 C26 1.549(7) . ?
C7 C6 1.418(7) . ?
C10A C11A 1.390(7) . ?
C5 C6 1.351(7) . ?
C5 H5 0.9500 . ?
C26 C27 1.380(8) . ?
C1 C2 1.397(8) . ?
C1 C9 1.534(8) . ?
C30 C29 1.371(8) . ?
C30 H30 0.9500 . ?
C10 C11 1.391(8) . ?
C10 C9 1.534(8) . ?
C8A C4A 1.415(7) . ?
C21 C22 1.392(7) . ?
C14A C13A 1.380(8) . ?
C14A H14A 0.9500 . ?
C7A C6A 1.410(8) . ?
C7A C20A 1.511(10) . ?
C16A C17A 1.397(8) . ?
C16A H16A 0.9500 . ?
C27A C28A 1.377(9) . ?
C27A C26A 1.382(8) . ?
C27A H27A 0.9500 . ?
C6 H6 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9500 . ?
C30A C29A 1.379(8) . ?
C30A H30A 0.9500 . ?
C11A C12A 1.390(8) . ?
C11A H11A 0.9500 . ?
C29 C28 1.385(9) . ?
C29 H29 0.9500 . ?
C3 C2 1.362(8) . ?
C3 H3 0.9500 . ?
C26A C20A 1.525(9) . ?
C19A C18A 1.387(8) . ?
C19A H19A 0.9500 . ?
C13A C12A 1.363(9) . ?
C13A H13A 0.9500 . ?
C12A H12A 0.9500 . ?
C15 C16 1.385(9) . ?
C15 C9 1.527(9) . ?
C18A C17A 1.383(9) . ?
C18A H18A 0.9500 . ?
C3A C2A 1.379(9) . ?
C3A C4A 1.391(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.425(9) . ?
C20A C21A 1.538(7) . ?
C22 C23 1.381(9) . ?
C22 H22 0.9500 . ?
C6A C5A 1.333(10) . ?
C6A H6A 0.9500 . ?
C2A H2A 0.9500 . ?
C14 C13 1.399(9) . ?
C14 H14 0.9500 . ?
C5A H5A 0.9500 . ?
C21A C22A 1.376(9) . ?
C2 H2 0.9500 . ?
C23 C24 1.384(11) . ?
C23 H23 0.9500 . ?
C19 C18 1.391(10) . ?
C19 H19 0.9500 . ?
C25 C24 1.378(9) . ?
C25 H25 0.9500 . ?
C17A H17A 0.9500 . ?
C28 H28 0.9500 . ?
C28A C29A 1.381(9) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C13 C12 1.336(12) . ?
C13 H13 0.9500 . ?
C11 C12 1.408(12) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C32 C31 1.502(11) . ?
C32 C36 1.517(8) . ?
C32 C35 1.536(10) . ?
C12 H12 0.9500 . ?
C25A C24A 1.392(11) . ?
C25A H25A 0.9500 . ?
C31A C33A 1.415(11) . ?
C31A C32A 1.539(10) . ?
C31A C34A 1.632(13) . ?
C31 C33 1.524(10) . ?
C31 C34 1.535(11) . ?
C22A C23A 1.384(10) . ?
C22A H22A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 C17 1.328(13) . ?
C18 H18 0.9500 . ?
C32A C35A 1.477(11) . ?
C32A C36A 1.534(12) . ?
C24A C23A 1.370(13) . ?
C24A H24A 0.9500 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C23A H23A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 C17 1.423(13) . ?
C16 H16 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17 0.9500 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
N7 S2 1.540(7) . ?
N7 S1 1.585(7) . ?
S1 O3 1.390(7) . ?
S1 O4 1.398(7) . ?
S1 C37 1.829(8) . ?
O3 S1' 1.457(12) . ?
O3 S1A 1.465(13) . ?
C37 F5 1.291(10) . ?
C37 F3 1.323(10) . ?
C37 F4 1.337(10) . ?
S2 O5 1.408(6) . ?
S2 O6 1.423(7) . ?
S2 C38 1.808(9) . ?
C38 F7 1.321(11) . ?
C38 F6 1.346(10) . ?
C38 F8 1.376(10) . ?
N7A S2A 1.527(13) . ?
N7A S1A 1.621(14) . ?
S1A O4A 1.439(14) . ?
S1A C37A 1.826(14) . ?
C37A F5A 1.308(15) . ?
C37A F3A 1.315(15) . ?
C37A F4A 1.335(16) . ?
S2A O5A 1.398(13) . ?
S2A O6A 1.427(12) . ?
S2A C38A 1.765(14) . ?
C38A F7A 1.318(15) . ?
C38A F6A 1.344(15) . ?
C38A F8A 1.373(16) . ?
N7' S2' 1.529(9) . ?
N7' S1' 1.631(13) . ?
S1' O4' 1.398(15) . ?
S1' C37' 1.818(15) . ?
C37' F5' 1.304(17) . ?
C37' F4' 1.329(18) . ?
C37' F3' 1.331(17) . ?
N7B S2B 1.593(8) . ?
N7B S1B 1.640(8) . ?
S1B O4B 1.366(7) . ?
S1B O3A 1.399(7) . ?
S1B C37B 1.803(9) . ?
C37B F4B 1.315(12) . ?
C37B F5B 1.325(11) . ?
C37B F3B 1.352(12) . ?
S2B O5B 1.371(8) . ?
S2B O6B 1.475(8) . ?
S2B C38B 1.788(11) . ?
C38B F6B 1.333(11) . ?
C38B F8B 1.381(12) . ?
C38B F7B 1.386(13) . ?
N7C S2C 1.533(10) . ?
N7C S1C 1.666(11) . ?
S1C O4C 1.394(11) . ?
S1C O3B 1.415(11) . ?
S1C C37C 1.829(14) . ?
C37C F5C 1.283(15) . ?
C37C F3C 1.318(15) . ?
C37C F4C 1.344(16) . ?
S2C O5C 1.409(9) . ?
S2C O6C 1.453(10) . ?
S2C C38C 1.755(10) . ?
C38C F8C 1.322(12) . ?
C38C F9C 1.325(17) . ?
C38C F7C 1.337(13) . ?
O7 C41 1.409(14) . ?
O7 C40 1.412(13) . ?
C42 C41 1.493(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.477(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N6 Cu2 N2 89.18(16) . . ?
N6 Cu2 B1 111.8(2) . . ?
N2 Cu2 B1 145.6(2) . . ?
N6 Cu2 N5 86.32(18) . . ?
N2 Cu2 N5 87.43(16) . . ?
B1 Cu2 N5 119.7(2) . . ?
N6 Cu2 Cu1 140.13(12) . . ?
N2 Cu2 Cu1 89.97(11) . . ?
B1 Cu2 Cu1 56.27(18) . . ?
N5 Cu2 Cu1 133.46(13) . . ?
N3 Cu1 N1 88.03(17) . . ?
N3 Cu1 B1 120.9(2) . . ?
N1 Cu1 B1 145.2(2) . . ?
N3 Cu1 N4 85.85(17) . . ?
N1 Cu1 N4 87.54(18) . . ?
B1 Cu1 N4 111.6(2) . . ?
N3 Cu1 Cu2 137.11(13) . . ?
N1 Cu1 Cu2 89.68(11) . . ?
B1 Cu1 Cu2 56.29(17) . . ?
N4 Cu1 Cu2 136.83(13) . . ?
B1A Cu1A N1A 145.7(2) . . ?
B1A Cu1A N3A 112.4(2) . . ?
N1A Cu1A N3A 87.60(17) . . ?
B1A Cu1A N4A 119.6(2) . . ?
N1A Cu1A N4A 87.78(16) . . ?
N3A Cu1A N4A 86.93(16) . . ?
B1A Cu1A Cu2A 55.86(18) . . ?
N1A Cu1A Cu2A 90.10(13) . . ?
N3A Cu1A Cu2A 134.59(12) . . ?
N4A Cu1A Cu2A 138.31(12) . . ?
B1A Cu2A N2A 145.2(2) . . ?
B1A Cu2A N6A 118.7(2) . . ?
N2A Cu2A N6A 88.85(19) . . ?
B1A Cu2A N5A 113.9(2) . . ?
N2A Cu2A N5A 87.59(19) . . ?
N6A Cu2A N5A 85.05(18) . . ?
B1A Cu2A Cu1A 56.06(18) . . ?
N2A Cu2A Cu1A 89.34(14) . . ?
N6A Cu2A Cu1A 138.74(13) . . ?
N5A Cu2A Cu1A 136.03(14) . . ?
B1A O1A C31A 108.4(5) . . ?
C1 N1 C8 117.6(4) . . ?
C1 N1 Cu1 119.4(3) . . ?
C8 N1 Cu1 122.7(3) . . ?
C7 N2 C8 118.9(4) . . ?
C7 N2 Cu2 118.8(3) . . ?
C8 N2 Cu2 121.9(3) . . ?
B1 O2 C32 109.0(5) . . ?
B1A O2A C32A 110.0(5) . . ?
C1A N1A C8A 119.3(4) . . ?
C1A N1A Cu1A 119.1(3) . . ?
C8A N1A Cu1A 121.4(4) . . ?
C15A N4A C19A 117.8(5) . . ?
C15A N4A Cu1A 117.8(3) . . ?
C19A N4A Cu1A 124.4(4) . . ?
C10 N3 C14 119.0(5) . . ?
C10 N3 Cu1 118.9(4) . . ?
C14 N3 Cu1 122.2(4) . . ?
C26 N6 C30 118.6(4) . . ?
C26 N6 Cu2 117.8(3) . . ?
C30 N6 Cu2 123.6(4) . . ?
C10A N3A C14A 118.7(5) . . ?
C10A N3A Cu1A 117.6(3) . . ?
C14A N3A Cu1A 123.6(4) . . ?
B1 O1 C31 105.6(5) . . ?
C25 N5 C21 119.1(5) . . ?
C25 N5 Cu2 124.1(4) . . ?
C21 N5 Cu2 116.4(3) . . ?
C15 N4 C19 118.5(6) . . ?
C15 N4 Cu1 117.9(4) . . ?
C19 N4 Cu1 123.5(5) . . ?
C7A N2A C8A 118.4(5) . . ?
C7A N2A Cu2A 118.8(4) . . ?
C8A N2A Cu2A 122.6(3) . . ?
C30A N6A C26A 117.8(5) . . ?
C30A N6A Cu2A 124.3(4) . . ?
C26A N6A Cu2A 117.9(4) . . ?
C21A N5A C25A 119.2(6) . . ?
C21A N5A Cu2A 117.7(4) . . ?
C25A N5A Cu2A 123.1(5) . . ?
N1 C8 N2 115.2(4) . . ?
N1 C8 C4 122.7(4) . . ?
N2 C8 C4 122.1(4) . . ?
N1A C1A C2A 123.7(5) . . ?
N1A C1A C9A 116.1(4) . . ?
C2A C1A C9A 120.2(5) . . ?
C8 C4 C3 117.7(5) . . ?
C8 C4 C5 117.3(4) . . ?
C3 C4 C5 124.9(5) . . ?
F1A C9A C10A 107.1(4) . . ?
F1A C9A C1A 107.6(4) . . ?
C10A C9A C1A 111.1(4) . . ?
F1A C9A C15A 106.4(4) . . ?
C10A C9A C15A 111.9(4) . . ?
C1A C9A C15A 112.3(4) . . ?
N4A C15A C16A 123.8(5) . . ?
N4A C15A C9A 115.3(4) . . ?
C16A C15A C9A 120.9(5) . . ?
F2 C20 C21 107.1(4) . . ?
F2 C20 C7 107.1(4) . . ?
C21 C20 C7 112.3(4) . . ?
F2 C20 C26 106.6(4) . . ?
C21 C20 C26 112.2(4) . . ?
C7 C20 C26 111.2(4) . . ?
N2 C7 C6 122.9(4) . . ?
N2 C7 C20 115.2(4) . . ?
C6 C7 C20 121.9(4) . . ?
N3A C10A C11A 122.7(4) . . ?
N3A C10A C9A 116.4(4) . . ?
C11A C10A C9A 120.9(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N6 C26 C27 122.5(5) . . ?
N6 C26 C20 115.8(4) . . ?
C27 C26 C20 121.7(5) . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 C9 115.0(4) . . ?
C2 C1 C9 121.5(5) . . ?
N6 C30 C29 122.4(5) . . ?
N6 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N3 C10 C11 122.5(6) . . ?
N3 C10 C9 115.8(5) . . ?
C11 C10 C9 121.6(6) . . ?
N2A C8A N1A 116.4(4) . . ?
N2A C8A C4A 122.3(5) . . ?
N1A C8A C4A 121.2(6) . . ?
N5 C21 C22 121.8(5) . . ?
N5 C21 C20 116.4(4) . . ?
C22 C21 C20 121.8(5) . . ?
N3A C14A C13A 121.6(5) . . ?
N3A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
N2A C7A C6A 123.0(6) . . ?
N2A C7A C20A 116.1(5) . . ?
C6A C7A C20A 120.9(5) . . ?
C15A C16A C17A 118.1(5) . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A H16A 120.9 . . ?
C28A C27A C26A 119.0(5) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N6A C30A C29A 123.1(5) . . ?
N6A C30A H30A 118.4 . . ?
C29A C30A H30A 118.4 . . ?
C12A C11A C10A 117.8(5) . . ?
C12A C11A H11A 121.1 . . ?
C10A C11A H11A 121.1 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N6A C26A C27A 122.2(6) . . ?
N6A C26A C20A 115.9(5) . . ?
C27A C26A C20A 121.9(5) . . ?
N4A C19A C18A 122.3(5) . . ?
N4A C19A H19A 118.8 . . ?
C18A C19A H19A 118.8 . . ?
C12A C13A C14A 119.4(5) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C13A C12A C11A 119.8(5) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
N4 C15 C16 123.1(7) . . ?
N4 C15 C9 116.2(5) . . ?
C16 C15 C9 120.7(7) . . ?
C17A C18A C19A 119.2(5) . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C2A C3A C4A 120.3(5) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
F1 C9 C15 108.5(5) . . ?
F1 C9 C1 107.0(4) . . ?
C15 C9 C1 111.0(5) . . ?
F1 C9 C10 106.1(5) . . ?
C15 C9 C10 110.5(4) . . ?
C1 C9 C10 113.4(5) . . ?
C3A C4A C8A 118.0(5) . . ?
C3A C4A C5A 125.4(5) . . ?
C8A C4A C5A 116.6(6) . . ?
F2A C20A C7A 108.0(5) . . ?
F2A C20A C26A 106.3(5) . . ?
C7A C20A C26A 113.8(5) . . ?
F2A C20A C21A 107.0(5) . . ?
C7A C20A C21A 110.6(5) . . ?
C26A C20A C21A 110.8(5) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C5A C6A C7A 118.7(6) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A H6A 120.6 . . ?
C3A C2A C1A 117.4(6) . . ?
C3A C2A H2A 121.3 . . ?
C1A C2A H2A 121.3 . . ?
N3 C14 C13 121.6(7) . . ?
N3 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C6A C5A C4A 120.9(5) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
N5A C21A C22A 122.9(6) . . ?
N5A C21A C20A 116.3(5) . . ?
C22A C21A C20A 120.8(6) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N4 C19 C18 122.4(8) . . ?
N4 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N5 C25 C24 122.9(6) . . ?
N5 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C18A C17A C16A 118.8(6) . . ?
C18A C17A H17A 120.6 . . ?
C16A C17A H17A 120.6 . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C27A C28A C29A 119.4(6) . . ?
C27A C28A H28A 120.3 . . ?
C29A C28A H28A 120.3 . . ?
C30A C29A C28A 118.5(6) . . ?
C30A C29A H29A 120.7 . . ?
C28A C29A H29A 120.7 . . ?
C12 C13 C14 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C10 C11 C12 117.4(7) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C25 C24 C23 118.0(6) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
O2 C32 C31 101.2(5) . . ?
O2 C32 C36 108.5(5) . . ?
C31 C32 C36 116.2(6) . . ?
O2 C32 C35 107.3(6) . . ?
C31 C32 C35 113.8(7) . . ?
C36 C32 C35 109.2(6) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5A C25A C24A 121.3(7) . . ?
N5A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C33A C31A O1A 111.8(7) . . ?
C33A C31A C32A 124.6(8) . . ?
O1A C31A C32A 105.3(5) . . ?
C33A C31A C34A 104.0(9) . . ?
O1A C31A C34A 103.5(6) . . ?
C32A C31A C34A 105.5(7) . . ?
O1 C31 C32 103.5(5) . . ?
O1 C31 C33 107.9(6) . . ?
C32 C31 C33 116.0(7) . . ?
O1 C31 C34 106.1(5) . . ?
C32 C31 C34 113.6(6) . . ?
C33 C31 C34 109.0(7) . . ?
C21A C22A C23A 118.0(8) . . ?
C21A C22A H22A 121.0 . . ?
C23A C22A H22A 121.0 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
O2A C32A C35A 110.0(6) . . ?
O2A C32A C36A 105.7(6) . . ?
C35A C32A C36A 111.2(7) . . ?
O2A C32A C31A 101.6(5) . . ?
C35A C32A C31A 118.0(7) . . ?
C36A C32A C31A 109.3(7) . . ?
C23A C24A C25A 119.1(6) . . ?
C23A C24A H24A 120.5 . . ?
C25A C24A H24A 120.5 . . ?
O1 B1 O2 109.7(5) . . ?
O1 B1 Cu1 122.4(4) . . ?
O2 B1 Cu1 115.9(5) . . ?
O1 B1 Cu2 117.6(4) . . ?
O2 B1 Cu2 118.5(4) . . ?
Cu1 B1 Cu2 67.44(18) . . ?
O1A B1A O2A 108.9(5) . . ?
O1A B1A Cu2A 118.3(5) . . ?
O2A B1A Cu2A 120.5(4) . . ?
O1A B1A Cu1A 116.4(4) . . ?
O2A B1A Cu1A 120.0(5) . . ?
Cu2A B1A Cu1A 68.1(2) . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C24A C23A C22A 119.4(7) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 C17 116.2(9) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C32A C36A H36D 109.5 . . ?
C32A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C32A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
S2 N7 S1 122.7(5) . . ?
O3 S1 O4 121.0(5) . . ?
O3 S1 N7 100.8(5) . . ?
O4 S1 N7 119.5(5) . . ?
O3 S1 C37 103.9(4) . . ?
O4 S1 C37 105.1(5) . . ?
N7 S1 C37 104.6(4) . . ?
F5 C37 F3 112.4(9) . . ?
F5 C37 F4 109.8(8) . . ?
F3 C37 F4 104.6(8) . . ?
F5 C37 S1 110.2(6) . . ?
F3 C37 S1 109.6(6) . . ?
F4 C37 S1 110.1(6) . . ?
O5 S2 O6 118.6(5) . . ?
O5 S2 N7 110.0(5) . . ?
O6 S2 N7 117.4(4) . . ?
O5 S2 C38 101.9(5) . . ?
O6 S2 C38 104.0(4) . . ?
N7 S2 C38 101.8(4) . . ?
F7 C38 F6 108.5(8) . . ?
F7 C38 F8 107.4(8) . . ?
F6 C38 F8 105.7(9) . . ?
F7 C38 S2 112.7(7) . . ?
F6 C38 S2 112.0(6) . . ?
F8 C38 S2 110.3(7) . . ?
S2A N7A S1A 126.1(12) . . ?
O4A S1A O3 113.7(12) . . ?
O4A S1A N7A 102.9(11) . . ?
O3 S1A N7A 132.0(12) . . ?
O4A S1A C37A 99.7(11) . . ?
O3 S1A C37A 104.5(10) . . ?
N7A S1A C37A 98.6(10) . . ?
F5A C37A F3A 105.1(16) . . ?
F5A C37A F4A 111.7(16) . . ?
F3A C37A F4A 104.6(16) . . ?
F5A C37A S1A 111.9(13) . . ?
F3A C37A S1A 109.9(13) . . ?
F4A C37A S1A 113.1(13) . . ?
O5A S2A O6A 119.1(11) . . ?
O5A S2A N7A 115.5(10) . . ?
O6A S2A N7A 109.3(11) . . ?
O5A S2A C38A 103.3(11) . . ?
O6A S2A C38A 103.1(10) . . ?
N7A S2A C38A 104.5(10) . . ?
F7A C38A F6A 110.2(15) . . ?
F7A C38A F8A 108.3(15) . . ?
F6A C38A F8A 103.8(16) . . ?
F7A C38A S2A 111.4(13) . . ?
F6A C38A S2A 110.8(12) . . ?
F8A C38A S2A 112.1(13) . . ?
S2' N7' S1' 157(2) . . ?
O4' S1' O3 118.5(17) . . ?
O4' S1' N7' 115.7(18) . . ?
O3 S1' N7' 113.6(14) . . ?
O4' S1' C37' 102.2(17) . . ?
O3 S1' C37' 99.5(10) . . ?
N7' S1' C37' 103.6(16) . . ?
F5' C37' F4' 111(2) . . ?
F5' C37' F3' 111(2) . . ?
F4' C37' F3' 106(2) . . ?
F5' C37' S1' 106.7(18) . . ?
F4' C37' S1' 113.6(19) . . ?
F3' C37' S1' 108.9(18) . . ?
S2B N7B S1B 129.5(6) . . ?
O4B S1B O3A 123.4(6) . . ?
O4B S1B N7B 115.1(5) . . ?
O3A S1B N7B 102.7(4) . . ?
O4B S1B C37B 108.2(5) . . ?
O3A S1B C37B 105.2(4) . . ?
N7B S1B C37B 99.3(5) . . ?
F4B C37B F5B 116.9(10) . . ?
F4B C37B F3B 107.0(9) . . ?
F5B C37B F3B 108.2(9) . . ?
F4B C37B S1B 109.7(8) . . ?
F5B C37B S1B 109.3(7) . . ?
F3B C37B S1B 105.0(7) . . ?
O5B S2B O6B 115.1(6) . . ?
O5B S2B N7B 115.9(6) . . ?
O6B S2B N7B 118.6(5) . . ?
O5B S2B C38B 105.0(6) . . ?
O6B S2B C38B 102.4(5) . . ?
N7B S2B C38B 95.1(6) . . ?
F6B C38B F8B 113.8(9) . . ?
F6B C38B F7B 110.3(10) . . ?
F8B C38B F7B 111.0(10) . . ?
F6B C38B S2B 106.2(8) . . ?
F8B C38B S2B 110.6(7) . . ?
F7B C38B S2B 104.4(8) . . ?
S2C N7C S1C 115.0(7) . . ?
O4C S1C O3B 122.5(11) . . ?
O4C S1C N7C 109.8(9) . . ?
O3B S1C N7C 122.8(8) . . ?
O4C S1C C37C 102.8(11) . . ?
O3B S1C C37C 97.7(11) . . ?
N7C S1C C37C 91.5(7) . . ?
F5C C37C F3C 106.8(15) . . ?
F5C C37C F4C 108.6(16) . . ?
F3C C37C F4C 108.6(16) . . ?
F5C C37C S1C 111.0(15) . . ?
F3C C37C S1C 110.8(12) . . ?
F4C C37C S1C 110.9(12) . . ?
O5C S2C O6C 118.5(8) . . ?
O5C S2C N7C 113.2(7) . . ?
O6C S2C N7C 110.0(8) . . ?
O5C S2C C38C 108.3(6) . . ?
O6C S2C C38C 105.5(6) . . ?
N7C S2C C38C 99.2(6) . . ?
F8C C38C F9C 112.0(10) . . ?
F8C C38C F7C 105.1(13) . . ?
F9C C38C F7C 105.3(14) . . ?
F8C C38C S2C 112.6(8) . . ?
F9C C38C S2C 113.0(10) . . ?
F7C C38C S2C 108.1(9) . . ?
C41 O7 C40 104.7(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C41 C42 108.1(12) . . ?
O7 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O7 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O7 C40 C39 109.9(17) . . ?
O7 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
O7 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C8 N2 -177.9(4) . . . . ?
Cu1 N1 C8 N2 7.2(5) . . . . ?
C1 N1 C8 C4 1.7(7) . . . . ?
Cu1 N1 C8 C4 -173.2(3) . . . . ?
C7 N2 C8 N1 179.5(4) . . . . ?
Cu2 N2 C8 N1 -7.7(5) . . . . ?
C7 N2 C8 C4 -0.1(7) . . . . ?
Cu2 N2 C8 C4 172.8(3) . . . . ?
C8A N1A C1A C2A -1.8(7) . . . . ?
Cu1A N1A C1A C2A -177.4(4) . . . . ?
C8A N1A C1A C9A 177.8(4) . . . . ?
Cu1A N1A C1A C9A 2.2(6) . . . . ?
N1 C8 C4 C3 -1.1(7) . . . . ?
N2 C8 C4 C3 178.4(4) . . . . ?
N1 C8 C4 C5 178.6(4) . . . . ?
N2 C8 C4 C5 -1.9(7) . . . . ?
N1A C1A C9A F1A 178.8(4) . . . . ?
C2A C1A C9A F1A -1.6(6) . . . . ?
N1A C1A C9A C10A -64.2(6) . . . . ?
C2A C1A C9A C10A 115.4(5) . . . . ?
N1A C1A C9A C15A 61.9(5) . . . . ?
C2A C1A C9A C15A -118.4(5) . . . . ?
C19A N4A C15A C16A 0.5(7) . . . . ?
Cu1A N4A C15A C16A -177.6(4) . . . . ?
C19A N4A C15A C9A -178.9(4) . . . . ?
Cu1A N4A C15A C9A 3.0(5) . . . . ?
F1A C9A C15A N4A 178.1(4) . . . . ?
C10A C9A C15A N4A 61.4(6) . . . . ?
C1A C9A C15A N4A -64.4(5) . . . . ?
F1A C9A C15A C16A -1.3(6) . . . . ?
C10A C9A C15A C16A -118.0(5) . . . . ?
C1A C9A C15A C16A 116.2(5) . . . . ?
C8 N2 C7 C6 2.0(7) . . . . ?
Cu2 N2 C7 C6 -171.0(4) . . . . ?
C8 N2 C7 C20 -177.7(4) . . . . ?
Cu2 N2 C7 C20 9.3(5) . . . . ?
F2 C20 C7 N2 174.8(4) . . . . ?
C21 C20 C7 N2 57.6(5) . . . . ?
C26 C20 C7 N2 -69.1(6) . . . . ?
F2 C20 C7 C6 -4.9(6) . . . . ?
C21 C20 C7 C6 -122.2(5) . . . . ?
C26 C20 C7 C6 111.2(5) . . . . ?
C14A N3A C10A C11A 1.8(7) . . . . ?
Cu1A N3A C10A C11A 179.5(4) . . . . ?
C14A N3A C10A C9A -177.5(4) . . . . ?
Cu1A N3A C10A C9A 0.3(5) . . . . ?
F1A C9A C10A N3A 179.7(4) . . . . ?
C1A C9A C10A N3A 62.3(5) . . . . ?
C15A C9A C10A N3A -64.0(6) . . . . ?
F1A C9A C10A C11A 0.4(6) . . . . ?
C1A C9A C10A C11A -116.9(5) . . . . ?
C15A C9A C10A C11A 116.7(5) . . . . ?
C8 C4 C5 C6 2.0(7) . . . . ?
C3 C4 C5 C6 -178.4(5) . . . . ?
C30 N6 C26 C27 -1.2(7) . . . . ?
Cu2 N6 C26 C27 -179.0(4) . . . . ?
C30 N6 C26 C20 179.0(4) . . . . ?
Cu2 N6 C26 C20 1.2(6) . . . . ?
F2 C20 C26 N6 179.0(4) . . . . ?
C21 C20 C26 N6 -64.1(6) . . . . ?
C7 C20 C26 N6 62.7(6) . . . . ?
F2 C20 C26 C27 -0.7(7) . . . . ?
C21 C20 C26 C27 116.2(6) . . . . ?
C7 C20 C26 C27 -117.1(5) . . . . ?
C8 N1 C1 C2 -0.6(8) . . . . ?
Cu1 N1 C1 C2 174.4(4) . . . . ?
C8 N1 C1 C9 -178.3(4) . . . . ?
Cu1 N1 C1 C9 -3.2(6) . . . . ?
C26 N6 C30 C29 0.3(8) . . . . ?
Cu2 N6 C30 C29 177.9(4) . . . . ?
C14 N3 C10 C11 -0.5(8) . . . . ?
Cu1 N3 C10 C11 180.0(4) . . . . ?
C14 N3 C10 C9 177.1(5) . . . . ?
Cu1 N3 C10 C9 -2.4(6) . . . . ?
C7A N2A C8A N1A 178.7(4) . . . . ?
Cu2A N2A C8A N1A 5.0(6) . . . . ?
C7A N2A C8A C4A -1.7(7) . . . . ?
Cu2A N2A C8A C4A -175.4(4) . . . . ?
C1A N1A C8A N2A -179.6(4) . . . . ?
Cu1A N1A C8A N2A -4.1(6) . . . . ?
C1A N1A C8A C4A 0.8(7) . . . . ?
Cu1A N1A C8A C4A 176.3(4) . . . . ?
C25 N5 C21 C22 1.7(7) . . . . ?
Cu2 N5 C21 C22 -171.0(4) . . . . ?
C25 N5 C21 C20 -178.2(5) . . . . ?
Cu2 N5 C21 C20 9.2(5) . . . . ?
F2 C20 C21 N5 173.5(4) . . . . ?
C7 C20 C21 N5 -69.2(5) . . . . ?
C26 C20 C21 N5 56.9(6) . . . . ?
F2 C20 C21 C22 -6.3(6) . . . . ?
C7 C20 C21 C22 110.9(5) . . . . ?
C26 C20 C21 C22 -122.9(5) . . . . ?
C10A N3A C14A C13A -0.1(7) . . . . ?
Cu1A N3A C14A C13A -177.7(3) . . . . ?
C8A N2A C7A C6A 0.3(8) . . . . ?
Cu2A N2A C7A C6A 174.3(4) . . . . ?
C8A N2A C7A C20A -178.0(4) . . . . ?
Cu2A N2A C7A C20A -4.1(6) . . . . ?
N4A C15A C16A C17A -0.7(8) . . . . ?
C9A C15A C16A C17A 178.6(5) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
N2 C7 C6 C5 -1.9(7) . . . . ?
C20 C7 C6 C5 177.8(4) . . . . ?
N6 C26 C27 C28 1.5(8) . . . . ?
C20 C26 C27 C28 -178.8(5) . . . . ?
C26A N6A C30A C29A 1.1(8) . . . . ?
Cu2A N6A C30A C29A -177.6(4) . . . . ?
N3A C10A C11A C12A -2.3(7) . . . . ?
C9A C10A C11A C12A 176.9(4) . . . . ?
N6 C30 C29 C28 0.4(9) . . . . ?
C8 C4 C3 C2 -0.5(8) . . . . ?
C5 C4 C3 C2 179.8(5) . . . . ?
C30A N6A C26A C27A -2.2(8) . . . . ?
Cu2A N6A C26A C27A 176.6(4) . . . . ?
C30A N6A C26A C20A 175.6(5) . . . . ?
Cu2A N6A C26A C20A -5.6(6) . . . . ?
C28A C27A C26A N6A 1.9(9) . . . . ?
C28A C27A C26A C20A -175.8(5) . . . . ?
C15A N4A C19A C18A 0.0(7) . . . . ?
Cu1A N4A C19A C18A 177.9(4) . . . . ?
N3A C14A C13A C12A -1.0(7) . . . . ?
C14A C13A C12A C11A 0.4(7) . . . . ?
C10A C11A C12A C13A 1.2(7) . . . . ?
C19 N4 C15 C16 -1.3(9) . . . . ?
Cu1 N4 C15 C16 179.9(5) . . . . ?
C19 N4 C15 C9 179.5(5) . . . . ?
Cu1 N4 C15 C9 0.7(6) . . . . ?
N4A C19A C18A C17A -0.1(8) . . . . ?
N4 C15 C9 F1 178.7(5) . . . . ?
C16 C15 C9 F1 -0.6(8) . . . . ?
N4 C15 C9 C1 -64.1(6) . . . . ?
C16 C15 C9 C1 116.7(6) . . . . ?
N4 C15 C9 C10 62.7(6) . . . . ?
C16 C15 C9 C10 -116.5(6) . . . . ?
N1 C1 C9 F1 -176.2(5) . . . . ?
C2 C1 C9 F1 6.1(8) . . . . ?
N1 C1 C9 C15 65.6(6) . . . . ?
C2 C1 C9 C15 -112.1(6) . . . . ?
N1 C1 C9 C10 -59.5(6) . . . . ?
C2 C1 C9 C10 122.7(6) . . . . ?
N3 C10 C9 F1 -179.4(4) . . . . ?
C11 C10 C9 F1 -1.8(7) . . . . ?
N3 C10 C9 C15 -62.0(6) . . . . ?
C11 C10 C9 C15 115.7(6) . . . . ?
N3 C10 C9 C1 63.4(6) . . . . ?
C11 C10 C9 C1 -118.9(6) . . . . ?
C2A C3A C4A C8A -2.0(8) . . . . ?
C2A C3A C4A C5A 178.3(5) . . . . ?
N2A C8A C4A C3A -178.5(5) . . . . ?
N1A C8A C4A C3A 1.1(7) . . . . ?
N2A C8A C4A C5A 1.2(7) . . . . ?
N1A C8A C4A C5A -179.2(5) . . . . ?
N2A C7A C20A F2A -176.9(4) . . . . ?
C6A C7A C20A F2A 4.7(7) . . . . ?
N2A C7A C20A C26A -59.2(6) . . . . ?
C6A C7A C20A C26A 122.5(5) . . . . ?
N2A C7A C20A C21A 66.3(6) . . . . ?
C6A C7A C20A C21A -112.1(6) . . . . ?
N6A C26A C20A F2A -176.2(5) . . . . ?
C27A C26A C20A F2A 1.6(8) . . . . ?
N6A C26A C20A C7A 65.1(6) . . . . ?
C27A C26A C20A C7A -117.1(6) . . . . ?
N6A C26A C20A C21A -60.3(7) . . . . ?
C27A C26A C20A C21A 117.5(6) . . . . ?
N5 C21 C22 C23 -0.7(8) . . . . ?
C20 C21 C22 C23 179.1(5) . . . . ?
N2A C7A C6A C5A 1.5(8) . . . . ?
C20A C7A C6A C5A 179.8(5) . . . . ?
C4A C3A C2A C1A 1.1(8) . . . . ?
N1A C1A C2A C3A 0.9(8) . . . . ?
C9A C1A C2A C3A -178.7(5) . . . . ?
C10 N3 C14 C13 -0.1(8) . . . . ?
Cu1 N3 C14 C13 179.4(4) . . . . ?
C7A C6A C5A C4A -2.0(9) . . . . ?
C3A C4A C5A C6A -179.6(5) . . . . ?
C8A C4A C5A C6A 0.7(8) . . . . ?
C25A N5A C21A C22A 1.7(10) . . . . ?
Cu2A N5A C21A C22A -177.9(6) . . . . ?
C25A N5A C21A C20A -179.3(6) . . . . ?
Cu2A N5A C21A C20A 1.0(8) . . . . ?
F2A C20A C21A N5A 178.5(6) . . . . ?
C7A C20A C21A N5A -64.1(7) . . . . ?
C26A C20A C21A N5A 63.0(7) . . . . ?
F2A C20A C21A C22A -2.6(9) . . . . ?
C7A C20A C21A C22A 114.9(7) . . . . ?
C26A C20A C21A C22A -118.0(7) . . . . ?
C4 C3 C2 C1 1.5(9) . . . . ?
N1 C1 C2 C3 -1.0(9) . . . . ?
C9 C1 C2 C3 176.5(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C15 N4 C19 C18 2.7(9) . . . . ?
Cu1 N4 C19 C18 -178.6(5) . . . . ?
C21 N5 C25 C24 -0.9(8) . . . . ?
Cu2 N5 C25 C24 171.1(4) . . . . ?
C19A C18A C17A C16A -0.1(8) . . . . ?
C15A C16A C17A C18A 0.5(8) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C30 C29 C28 C27 -0.2(9) . . . . ?
C26A C27A C28A C29A -0.4(8) . . . . ?
N6A C30A C29A C28A 0.2(8) . . . . ?
C27A C28A C29A C30A -0.6(8) . . . . ?
N3 C14 C13 C12 0.7(9) . . . . ?
N3 C10 C11 C12 0.5(9) . . . . ?
C9 C10 C11 C12 -177.0(5) . . . . ?
N5 C25 C24 C23 -0.8(9) . . . . ?
C22 C23 C24 C25 1.7(9) . . . . ?
B1 O2 C32 C31 26.4(6) . . . . ?
B1 O2 C32 C36 149.1(6) . . . . ?
B1 O2 C32 C35 -93.0(7) . . . . ?
C14 C13 C12 C11 -0.7(9) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C21A N5A C25A C24A -1.1(10) . . . . ?
Cu2A N5A C25A C24A 178.5(5) . . . . ?
B1A O1A C31A C33A 157.7(9) . . . . ?
B1A O1A C31A C32A 19.6(7) . . . . ?
B1A O1A C31A C34A -90.9(6) . . . . ?
B1 O1 C31 C32 28.2(6) . . . . ?
B1 O1 C31 C33 151.7(7) . . . . ?
B1 O1 C31 C34 -91.7(6) . . . . ?
O2 C32 C31 O1 -32.5(6) . . . . ?
C36 C32 C31 O1 -149.7(5) . . . . ?
C35 C32 C31 O1 82.2(6) . . . . ?
O2 C32 C31 C33 -150.4(6) . . . . ?
C36 C32 C31 C33 92.4(8) . . . . ?
C35 C32 C31 C33 -35.8(9) . . . . ?
O2 C32 C31 C34 82.2(6) . . . . ?
C36 C32 C31 C34 -35.0(7) . . . . ?
C35 C32 C31 C34 -163.2(6) . . . . ?
N5A C21A C22A C23A -1.7(11) . . . . ?
C20A C21A C22A C23A 179.4(7) . . . . ?
N4 C19 C18 C17 -2.4(11) . . . . ?
B1A O2A C32A C35A 145.8(6) . . . . ?
B1A O2A C32A C36A -94.1(8) . . . . ?
B1A O2A C32A C31A 20.1(7) . . . . ?
C33A C31A C32A O2A -154.8(9) . . . . ?
O1A C31A C32A O2A -23.7(7) . . . . ?
C34A C31A C32A O2A 85.4(6) . . . . ?
C33A C31A C32A C35A 84.9(11) . . . . ?
O1A C31A C32A C35A -144.0(6) . . . . ?
C34A C31A C32A C35A -34.9(8) . . . . ?
C33A C31A C32A C36A -43.4(11) . . . . ?
O1A C31A C32A C36A 87.7(7) . . . . ?
C34A C31A C32A C36A -163.1(7) . . . . ?
N5A C25A C24A C23A 0.5(11) . . . . ?
C31 O1 B1 O2 -12.2(7) . . . . ?
C31 O1 B1 Cu1 -153.2(5) . . . . ?
C31 O1 B1 Cu2 127.2(5) . . . . ?
C32 O2 B1 O1 -9.5(7) . . . . ?
C32 O2 B1 Cu1 134.3(4) . . . . ?
C32 O2 B1 Cu2 -148.5(4) . . . . ?
C31A O1A B1A O2A -7.3(7) . . . . ?
C31A O1A B1A Cu2A 135.2(5) . . . . ?
C31A O1A B1A Cu1A -146.7(5) . . . . ?
C32A O2A B1A O1A -9.1(7) . . . . ?
C32A O2A B1A Cu2A -150.5(5) . . . . ?
C32A O2A B1A Cu1A 128.7(5) . . . . ?
C25A C24A C23A C22A -0.5(12) . . . . ?
C21A C22A C23A C24A 1.1(12) . . . . ?
N4 C15 C16 C17 -0.5(10) . . . . ?
C9 C15 C16 C17 178.7(6) . . . . ?
C19 C18 C17 C16 0.5(12) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
S2 N7 S1 O3 147.6(5) . . . . ?
S2 N7 S1 O4 12.4(8) . . . . ?
S2 N7 S1 C37 -104.8(6) . . . . ?
O3 S1 C37 F5 171.6(7) . . . . ?
O4 S1 C37 F5 -60.4(8) . . . . ?
N7 S1 C37 F5 66.4(8) . . . . ?
O3 S1 C37 F3 -64.2(8) . . . . ?
O4 S1 C37 F3 63.8(8) . . . . ?
N7 S1 C37 F3 -169.5(7) . . . . ?
O3 S1 C37 F4 50.4(8) . . . . ?
O4 S1 C37 F4 178.4(7) . . . . ?
N7 S1 C37 F4 -54.9(8) . . . . ?
S1 N7 S2 O5 164.8(6) . . . . ?
S1 N7 S2 O6 25.0(8) . . . . ?
S1 N7 S2 C38 -87.7(7) . . . . ?
O5 S2 C38 F7 47.2(8) . . . . ?
O6 S2 C38 F7 171.0(7) . . . . ?
N7 S2 C38 F7 -66.5(8) . . . . ?
O5 S2 C38 F6 169.8(8) . . . . ?
O6 S2 C38 F6 -66.4(8) . . . . ?
N7 S2 C38 F6 56.1(8) . . . . ?
O5 S2 C38 F8 -72.8(9) . . . . ?
O6 S2 C38 F8 51.0(8) . . . . ?
N7 S2 C38 F8 173.5(7) . . . . ?
S2A N7A S1A O4A -166.1(15) . . . . ?
S2A N7A S1A O3 -27(2) . . . . ?
S2A N7A S1A C37A 91.9(16) . . . . ?
O4A S1A C37A F5A -39.8(18) . . . . ?
O3 S1A C37A F5A -157.5(15) . . . . ?
N7A S1A C37A F5A 64.9(18) . . . . ?
O4A S1A C37A F3A 76.5(17) . . . . ?
O3 S1A C37A F3A -41.2(17) . . . . ?
N7A S1A C37A F3A -178.8(15) . . . . ?
O4A S1A C37A F4A -167.1(16) . . . . ?
O3 S1A C37A F4A 75.2(16) . . . . ?
N7A S1A C37A F4A -62.3(17) . . . . ?
S1A N7A S2A O5A -24(2) . . . . ?
S1A N7A S2A O6A -162.0(14) . . . . ?
S1A N7A S2A C38A 88.2(16) . . . . ?
O5A S2A C38A F7A -52.6(16) . . . . ?
O6A S2A C38A F7A 72.0(16) . . . . ?
N7A S2A C38A F7A -173.8(14) . . . . ?
O5A S2A C38A F6A 70.4(16) . . . . ?
O6A S2A C38A F6A -165.0(15) . . . . ?
N7A S2A C38A F6A -50.8(17) . . . . ?
O5A S2A C38A F8A -174.1(14) . . . . ?
O6A S2A C38A F8A -49.5(16) . . . . ?
N7A S2A C38A F8A 64.7(15) . . . . ?
S2' N7' S1' O4' 134(8) . . . . ?
S2' N7' S1' O3 -8(9) . . . . ?
S2' N7' S1' C37' -115(8) . . . . ?
O4' S1' C37' F5' 22(3) . . . . ?
O3 S1' C37' F5' 144(2) . . . . ?
N7' S1' C37' F5' -99(2) . . . . ?
O4' S1' C37' F4' 144(3) . . . . ?
O3 S1' C37' F4' -94(2) . . . . ?
N7' S1' C37' F4' 24(3) . . . . ?
O4' S1' C37' F3' -98(3) . . . . ?
O3 S1' C37' F3' 24(2) . . . . ?
N7' S1' C37' F3' 141(2) . . . . ?
S2B N7B S1B O4B -39.4(11) . . . . ?
S2B N7B S1B O3A -176.1(8) . . . . ?
S2B N7B S1B C37B 75.9(9) . . . . ?
O4B S1B C37B F4B 178.1(9) . . . . ?
O3A S1B C37B F4B -48.4(10) . . . . ?
N7B S1B C37B F4B 57.7(9) . . . . ?
O4B S1B C37B F5B 48.6(10) . . . . ?
O3A S1B C37B F5B -177.8(8) . . . . ?
N7B S1B C37B F5B -71.8(9) . . . . ?
O4B S1B C37B F3B -67.2(8) . . . . ?
O3A S1B C37B F3B 66.3(7) . . . . ?
N7B S1B C37B F3B 172.4(6) . . . . ?
S1B N7B S2B O5B -146.6(8) . . . . ?
S1B N7B S2B O6B -3.2(12) . . . . ?
S1B N7B S2B C38B 104.0(9) . . . . ?
O5B S2B C38B F6B -56.6(10) . . . . ?
O6B S2B C38B F6B -177.2(7) . . . . ?
N7B S2B C38B F6B 62.0(8) . . . . ?
O5B S2B C38B F8B 179.4(9) . . . . ?
O6B S2B C38B F8B 58.8(9) . . . . ?
N7B S2B C38B F8B -62.0(8) . . . . ?
O5B S2B C38B F7B 60.0(10) . . . . ?
O6B S2B C38B F7B -60.6(9) . . . . ?
N7B S2B C38B F7B 178.6(9) . . . . ?
S2C N7C S1C O4C -113.4(12) . . . . ?
S2C N7C S1C O3B 42.3(15) . . . . ?
S2C N7C S1C C37C 142.5(8) . . . . ?
O4C S1C C37C F5C 59.1(15) . . . . ?
O3B S1C C37C F5C -66.7(14) . . . . ?
N7C S1C C37C F5C 169.9(13) . . . . ?
O4C S1C C37C F3C -59.4(16) . . . . ?
O3B S1C C37C F3C 174.8(15) . . . . ?
N7C S1C C37C F3C 51.4(15) . . . . ?
O4C S1C C37C F4C 179.9(14) . . . . ?
O3B S1C C37C F4C 54.1(15) . . . . ?
N7C S1C C37C F4C -69.3(14) . . . . ?
S1C N7C S2C O5C -153.3(7) . . . . ?
S1C N7C S2C O6C -18.1(9) . . . . ?
S1C N7C S2C C38C 92.1(8) . . . . ?
O5C S2C C38C F8C -48.8(11) . . . . ?
O6C S2C C38C F8C -176.6(11) . . . . ?
N7C S2C C38C F8C 69.6(11) . . . . ?
O5C S2C C38C F9C -177.0(11) . . . . ?
O6C S2C C38C F9C 55.2(13) . . . . ?
N7C S2C C38C F9C -58.6(12) . . . . ?
O5C S2C C38C F7C 67.0(14) . . . . ?
O6C S2C C38C F7C -60.9(15) . . . . ?
N7C S2C C38C F7C -174.7(13) . . . . ?
C40 O7 C41 C42 -165.0(17) . . . . ?
C41 O7 C40 C39 -159(2) . . . . ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.112



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
