# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cu3L1
_database_code_depnum_ccdc_archive 'CCDC 2099322'
loop_
_audit_author_name
_audit_author_address
'M.A. Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-11-25 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         
'C48 H57 Cu3 F9 N9 O15 S3, 3(C F3 O3 S), 2(C3 H6 O), 0.773(O)'
_chemical_formula_sum            'C57 H69 Cu3 F18 N9 O26.77 S6'
_chemical_formula_weight         2033.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.4026(4)
_cell_length_b                   29.9073(5)
_cell_length_c                   16.2508(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.605(2)
_cell_angle_gamma                90
_cell_volume                     8525.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    14607
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      71.89

_exptl_crystal_description       lath
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             4133
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.789
_oxdiff_exptl_absorpt_empirical_full_max 1.271
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            55376
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         71.897
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16724
_reflns_number_gt                12426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+14.0062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16724
_refine_ls_number_parameters     1420
_refine_ls_number_restraints     1121
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1469
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_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
Cu1 Cu 0.34831(3) 0.40626(2) 0.34609(3) 0.02331(12) Uani 1 1 d D . . . .
Cu2 Cu 0.34114(3) 0.07538(2) 0.32424(4) 0.03159(14) Uani 1 1 d . . . . .
Cu3 Cu 0.80786(3) 0.23324(2) 0.34695(3) 0.02777(13) Uani 1 1 d . . . . .
C1 C 0.4688(2) 0.28207(12) 0.3613(2) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.4304(2) 0.24224(12) 0.3662(2) 0.0218(7) Uani 1 1 d . . . . .
H2 H 0.381294 0.243601 0.373788 0.026 Uiso 1 1 calc R U . . .
C3 C 0.4623(2) 0.20077(12) 0.3601(2) 0.0235(7) Uani 1 1 d . . . . .
C4 C 0.5340(2) 0.19913(12) 0.3473(2) 0.0250(7) Uani 1 1 d . . . . .
H4 H 0.556609 0.170900 0.344104 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5730(2) 0.23811(12) 0.3391(2) 0.0226(7) Uani 1 1 d . . . . .
C6 C 0.5401(2) 0.27927(12) 0.3472(2) 0.0219(7) Uani 1 1 d . . . . .
H6 H 0.566576 0.306014 0.342991 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4365(2) 0.32619(11) 0.3780(2) 0.0224(7) Uani 1 1 d . . . . .
H7A H 0.400002 0.320324 0.410751 0.027 Uiso 1 1 calc R U . . .
H7B H 0.478674 0.344213 0.415680 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4226(2) 0.15788(12) 0.3715(2) 0.0265(7) Uani 1 1 d . . . . .
H8A H 0.461541 0.136845 0.406047 0.032 Uiso 1 1 calc R U . . .
H8B H 0.387345 0.164683 0.405315 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6477(2) 0.23536(13) 0.3186(2) 0.0256(7) Uani 1 1 d . . . . .
H9A H 0.647989 0.207375 0.286186 0.031 Uiso 1 1 calc R U . . .
H9B H 0.650083 0.260606 0.280102 0.031 Uiso 1 1 calc R U . . .
C10 C 0.4694(2) 0.47614(13) 0.3872(2) 0.0289(8) Uani 1 1 d . . . . .
H10 H 0.438815 0.491819 0.415403 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5392(2) 0.49367(13) 0.3893(2) 0.0324(9) Uani 1 1 d . . . . .
H11 H 0.556230 0.521242 0.417605 0.039 Uiso 1 1 calc R U . . .
C12 C 0.5842(2) 0.47024(15) 0.3493(3) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.632904 0.481376 0.350570 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5575(2) 0.43047(14) 0.3074(2) 0.0308(8) Uani 1 1 d . . . . .
H13 H 0.587492 0.413991 0.279575 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4860(2) 0.41505(12) 0.3066(2) 0.0246(7) Uani 1 1 d . . . . .
C15 C 0.4494(2) 0.37401(12) 0.2574(2) 0.0250(7) Uani 1 1 d . . . . .
H15A H 0.420924 0.382246 0.197313 0.030 Uiso 1 1 calc R U . . .
H15B H 0.489181 0.352045 0.255766 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3327(2) 0.32890(12) 0.2394(2) 0.0250(7) Uani 1 1 d . . . . .
H16A H 0.347972 0.297419 0.235447 0.030 Uiso 1 1 calc R U . . .
H16B H 0.320250 0.342393 0.181206 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2643(2) 0.33060(12) 0.2712(2) 0.0240(7) Uani 1 1 d . . . . .
C18 C 0.2062(2) 0.29946(13) 0.2453(2) 0.0312(8) Uani 1 1 d . . . . .
H18 H 0.209496 0.275524 0.208171 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1433(2) 0.30380(14) 0.2743(3) 0.0357(9) Uani 1 1 d . . . . .
H19 H 0.102502 0.282997 0.256892 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1403(2) 0.33858(15) 0.3288(3) 0.0346(9) Uani 1 1 d . . . . .
H20 H 0.097996 0.341761 0.350305 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1998(2) 0.36869(14) 0.3517(2) 0.0307(8) Uani 1 1 d . . . . .
H21 H 0.197509 0.392956 0.388591 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1866(3) 0.09668(17) 0.3371(3) 0.0442(11) Uani 1 1 d . . . . .
H22 H 0.188908 0.068905 0.366135 0.053 Uiso 1 1 calc R U . . .
C23 C 0.1222(3) 0.12239(19) 0.3223(3) 0.0507(12) Uani 1 1 d . . . . .
H23 H 0.080158 0.112138 0.339453 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1193(3) 0.16322(19) 0.2823(3) 0.0516(12) Uani 1 1 d . . . . .
H24 H 0.075310 0.181612 0.271952 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1809(3) 0.17699(16) 0.2576(3) 0.0452(11) Uani 1 1 d . . . . .
H25 H 0.180214 0.205295 0.230858 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2438(2) 0.14946(14) 0.2719(2) 0.0330(8) Uani 1 1 d . . . . .
C27 C 0.3106(2) 0.16069(13) 0.2412(2) 0.0307(8) Uani 1 1 d . . . . .
H27A H 0.298074 0.153890 0.178889 0.037 Uiso 1 1 calc R U . . .
H27B H 0.321725 0.193062 0.249264 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4274(2) 0.12121(12) 0.2359(2) 0.0293(8) Uani 1 1 d . . . . .
H28A H 0.460269 0.146494 0.230301 0.035 Uiso 1 1 calc R U . . .
H28B H 0.395158 0.112636 0.177410 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4759(2) 0.08215(12) 0.2787(2) 0.0307(8) Uani 1 1 d . . . . .
C30 C 0.5486(2) 0.07438(14) 0.2745(2) 0.0333(9) Uani 1 1 d . . . . .
H30 H 0.572157 0.094985 0.246065 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5869(3) 0.03616(15) 0.3124(3) 0.0398(10) Uani 1 1 d . . . . .
H31 H 0.636694 0.030026 0.309555 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5517(3) 0.00709(15) 0.3543(3) 0.0441(11) Uani 1 1 d . . . . .
H32 H 0.576636 -0.019456 0.380342 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4798(3) 0.01735(14) 0.3577(3) 0.0422(10) Uani 1 1 d . . . . .
H33 H 0.456401 -0.002158 0.388282 0.051 Uiso 1 1 calc R U . . .
C34 C 0.8394(2) 0.13588(16) 0.3407(3) 0.0409(10) Uani 1 1 d . . . . .
H34 H 0.872517 0.143232 0.307872 0.049 Uiso 1 1 calc R U . . .
C35 C 0.8296(3) 0.09169(17) 0.3589(4) 0.0530(13) Uani 1 1 d . . . . .
H35 H 0.856321 0.068974 0.339167 0.064 Uiso 1 1 calc R U . . .
C36 C 0.7811(3) 0.08035(17) 0.4057(4) 0.0524(12) Uani 1 1 d . . . . .
H36 H 0.774341 0.049952 0.418674 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7426(3) 0.11385(15) 0.4333(3) 0.0407(10) Uani 1 1 d . . . . .
H37 H 0.707776 0.106849 0.464224 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7554(2) 0.15787(13) 0.4152(2) 0.0287(8) Uani 1 1 d . . . . .
C39 C 0.7227(2) 0.19675(13) 0.4509(2) 0.0271(8) Uani 1 1 d . . . . .
H39A H 0.671278 0.188987 0.453854 0.033 Uiso 1 1 calc R U . . .
H39B H 0.755517 0.203584 0.510130 0.033 Uiso 1 1 calc R U . . .
C40 C 0.7268(2) 0.27883(13) 0.4433(2) 0.0263(7) Uani 1 1 d . . . . .
H40A H 0.764149 0.275038 0.501245 0.032 Uiso 1 1 calc R U . . .
H40B H 0.677347 0.287766 0.450813 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7540(2) 0.31448(13) 0.3937(2) 0.0290(8) Uani 1 1 d . . . . .
C42 C 0.7380(3) 0.35943(14) 0.3979(3) 0.0390(9) Uani 1 1 d . . . . .
H42 H 0.706541 0.369467 0.430978 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7689(3) 0.38951(17) 0.3530(3) 0.0500(12) Uani 1 1 d . . . . .
H43 H 0.758683 0.420581 0.354480 0.060 Uiso 1 1 calc R U . . .
C44 C 0.8150(3) 0.37369(17) 0.3057(3) 0.0514(12) Uani 1 1 d . . . . .
H44 H 0.837391 0.393826 0.275114 0.062 Uiso 1 1 calc R U . . .
C45 C 0.8276(3) 0.32908(16) 0.3038(3) 0.0401(10) Uani 1 1 d . . . . .
H45 H 0.858141 0.318502 0.270071 0.048 Uiso 1 1 calc R U . . .
N1 N 0.39664(17) 0.35392(10) 0.30042(17) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.37840(19) 0.13480(10) 0.28963(19) 0.0277(7) Uani 1 1 d . . . . .
N3 N 0.71797(18) 0.23638(10) 0.39491(19) 0.0259(6) Uani 1 1 d . . . . .
N4 N 0.44347(18) 0.43782(10) 0.34684(18) 0.0252(6) Uani 1 1 d . . . . .
N5 N 0.26099(17) 0.36462(10) 0.32327(18) 0.0254(6) Uani 1 1 d . . . . .
N6 N 0.2464(2) 0.10955(12) 0.3117(2) 0.0350(7) Uani 1 1 d . . . . .
N7 N 0.4413(2) 0.05367(11) 0.3197(2) 0.0335(7) Uani 1 1 d . . . . .
N8 N 0.80281(18) 0.16892(12) 0.3688(2) 0.0308(7) Uani 1 1 d . . . . .
N9 N 0.79904(19) 0.29926(12) 0.34701(19) 0.0307(7) Uani 1 1 d . . . . .
O1 O 0.38472(15) 0.39786(9) 0.49393(16) 0.0279(5) Uani 1 1 d D . . . .
H1W1 H 0.367(2) 0.3753(12) 0.510(3) 0.042 Uiso 1 1 d D U . . .
H1W2 H 0.4301(15) 0.3974(15) 0.517(3) 0.042 Uiso 1 1 d D U . . .
O2 O 0.29672(17) 0.46061(10) 0.3729(2) 0.0406(7) Uani 1 1 d D . . . .
H2W1 H 0.282(3) 0.460(2) 0.416(2) 0.061 Uiso 1 1 d D U . . .
H2W2 H 0.266(3) 0.467(2) 0.330(2) 0.061 Uiso 1 1 d D U . . .
O3 O 0.37386(19) 0.07129(13) 0.4666(2) 0.0494(8) Uani 1 1 d D . . . .
H3W1 H 0.406(3) 0.0880(18) 0.500(3) 0.074 Uiso 1 1 d D U . . .
H3W2 H 0.340(2) 0.069(2) 0.490(4) 0.074 Uiso 1 1 d D U . . .
O4 O 0.2908(2) 0.01543(11) 0.3193(3) 0.0534(9) Uani 1 1 d D . . . .
H4W1 H 0.266(4) 0.008(2) 0.273(2) 0.080 Uiso 1 1 d D U . . .
H4W2 H 0.307(4) -0.0003(19) 0.359(3) 0.080 Uiso 1 1 d D U . . .
O5 O 0.74250(17) 0.22636(12) 0.19750(17) 0.0383(7) Uani 1 1 d D . . . .
H5W1 H 0.767(3) 0.2320(17) 0.164(3) 0.057 Uiso 1 1 d D U . . .
H5W2 H 0.712(3) 0.2063(15) 0.175(3) 0.057 Uiso 1 1 d D U . . .
O6 O 0.90067(17) 0.22876(12) 0.30967(18) 0.0388(7) Uani 1 1 d D . . . .
H6W1 H 0.893(3) 0.2344(18) 0.2588(17) 0.058 Uiso 1 1 d D U . . .
H6W2 H 0.937(3) 0.2433(17) 0.339(3) 0.058 Uiso 1 1 d D U . . .
C46 C 0.4081(3) 0.24810(16) 0.0868(2) 0.0374(10) Uani 1 1 d . . . . .
F1 F 0.45773(15) 0.23058(11) 0.05067(15) 0.0505(7) Uani 1 1 d . . . . .
F2 F 0.43281(16) 0.23880(12) 0.17045(15) 0.0592(9) Uani 1 1 d . . . . .
F3 F 0.40996(18) 0.29178(11) 0.0778(2) 0.0624(8) Uani 1 1 d . . . . .
S1 S 0.31234(6) 0.22610(4) 0.03976(6) 0.0333(2) Uani 1 1 d . . . . .
O7 O 0.27156(18) 0.24414(10) 0.09532(19) 0.0386(7) Uani 1 1 d . . . . .
O8 O 0.28973(19) 0.24187(14) -0.04702(19) 0.0524(9) Uani 1 1 d . . . . .
O9 O 0.3236(2) 0.17849(11) 0.0478(2) 0.0532(9) Uani 1 1 d . . . . .
C47 C 0.6847(3) 0.08892(14) 0.1088(2) 0.0358(9) Uani 1 1 d . . . . .
F4 F 0.68668(17) 0.06430(9) 0.17750(16) 0.0483(7) Uani 1 1 d . . . . .
F5 F 0.75242(15) 0.10914(11) 0.12317(19) 0.0562(7) Uani 1 1 d . . . . .
F6 F 0.6768(2) 0.06157(10) 0.04232(18) 0.0612(8) Uani 1 1 d . . . . .
S2 S 0.60905(5) 0.13056(3) 0.08644(6) 0.02892(19) Uani 1 1 d . . . . .
O10 O 0.61498(18) 0.15266(11) 0.01034(19) 0.0413(7) Uani 1 1 d . . . . .
O11 O 0.54177(16) 0.10381(11) 0.07445(19) 0.0433(7) Uani 1 1 d . . . . .
O12 O 0.62999(19) 0.15696(10) 0.16371(19) 0.0413(7) Uani 1 1 d . . . . .
C48 C 0.0611(12) 0.6748(6) 0.8819(12) 0.046(2) Uani 0.47(6) 1 d D U P A 1
F7 F 0.1259(13) 0.6510(9) 0.9050(19) 0.066(5) Uani 0.47(6) 1 d D U P A 1
F8 F 0.0155(16) 0.6580(8) 0.9245(17) 0.063(4) Uani 0.47(6) 1 d D U P A 1
F9 F 0.0278(17) 0.6663(10) 0.7974(12) 0.056(4) Uani 0.47(6) 1 d D U P A 1
S3 S 0.0765(10) 0.7347(6) 0.9013(6) 0.0357(7) Uani 0.47(6) 1 d D U P A 1
O13 O 0.09796(17) 0.74007(12) 0.99387(18) 0.0423(7) Uani 0.47(6) 1 d D U P A 1
O14 O 0.1403(13) 0.7425(9) 0.8667(14) 0.033(4) Uani 0.47(6) 1 d D U P A 1
O15 O 0.0069(12) 0.7553(9) 0.8506(15) 0.036(4) Uani 0.47(6) 1 d D U P A 1
C48' C 0.0567(10) 0.6771(5) 0.8801(10) 0.045(2) Uani 0.53(6) 1 d D U P A 2
F7' F 0.1198(10) 0.6545(6) 0.9207(15) 0.052(3) Uani 0.53(6) 1 d D U P A 2
F8' F -0.0015(11) 0.6621(6) 0.9056(14) 0.052(3) Uani 0.53(6) 1 d D U P A 2
F9' F 0.0397(14) 0.6685(8) 0.7953(9) 0.046(3) Uani 0.53(6) 1 d D U P A 2
S3' S 0.0707(9) 0.7372(5) 0.9013(6) 0.0357(7) Uani 0.53(6) 1 d D U P A 2
O13' O 0.09796(17) 0.74007(12) 0.99387(18) 0.0423(7) Uani 0.53(6) 1 d D U P A 2
O14' O 0.1275(13) 0.7492(8) 0.8594(13) 0.035(3) Uani 0.53(6) 1 d D U P A 2
O15' O -0.0043(11) 0.7549(8) 0.8613(12) 0.035(3) Uani 0.53(6) 1 d D U P A 2
C49 C 0.3878(15) 0.6712(9) 0.8791(16) 0.038(3) Uani 0.147(12) 1 d D U P B 1
F10 F 0.3937(16) 0.6769(9) 0.8004(14) 0.038(4) Uani 0.147(12) 1 d D U P B 1
F11 F 0.3147(14) 0.6748(10) 0.877(2) 0.039(5) Uani 0.147(12) 1 d D U P B 1
F12 F 0.4253(17) 0.7030(10) 0.9300(19) 0.044(5) Uani 0.147(12) 1 d D U P B 1
S4 S 0.4234(7) 0.6167(7) 0.9204(8) 0.035(2) Uani 0.147(12) 1 d D U P B 1
O16 O 0.3728(13) 0.5865(9) 0.8615(15) 0.028(5) Uani 0.147(12) 1 d D U P B 1
O17 O 0.5010(11) 0.6151(10) 0.9188(19) 0.030(5) Uani 0.147(12) 1 d D U P B 1
O18 O 0.415(2) 0.6166(11) 1.0058(15) 0.033(5) Uani 0.147(12) 1 d D U P B 1
C49' C 0.3808(3) 0.6547(2) 0.8779(3) 0.0329(11) Uani 0.853(12) 1 d D U P B 2
F10' F 0.3828(3) 0.65942(19) 0.7970(3) 0.0446(11) Uani 0.853(12) 1 d D U P B 2
F11' F 0.3091(3) 0.66073(18) 0.8782(4) 0.0417(11) Uani 0.853(12) 1 d D U P B 2
F12' F 0.4229(3) 0.68711(18) 0.9250(4) 0.0523(11) Uani 0.853(12) 1 d D U P B 2
S4' S 0.41582(13) 0.60011(12) 0.92131(13) 0.0296(5) Uani 0.853(12) 1 d D U P B
2
O16' O 0.3618(3) 0.5697(2) 0.8662(3) 0.0431(12) Uani 0.853(12) 1 d D U P B 2
O17' O 0.4908(3) 0.5982(2) 0.9099(3) 0.0374(11) Uani 0.853(12) 1 d D U P B 2
O18' O 0.4148(4) 0.6021(2) 1.0089(3) 0.0423(14) Uani 0.853(12) 1 d D U P B 2
C50 C 0.1665(5) 0.3986(3) 0.0701(6) 0.045(2) Uani 0.642(10) 1 d D U P C 1
F13 F 0.1404(9) 0.3870(4) 0.1347(7) 0.059(3) Uani 0.642(10) 1 d D U P C 1
F14 F 0.2016(7) 0.3632(3) 0.0518(8) 0.074(3) Uani 0.642(10) 1 d D U P C 1
F15 F 0.1072(4) 0.4087(2) 0.0020(4) 0.0582(16) Uani 0.642(10) 1 d D U P C 1
S5 S 0.2337(3) 0.44460(16) 0.1011(3) 0.0371(8) Uani 0.642(10) 1 d D U P C 1
O19 O 0.2954(2) 0.42687(12) 0.1773(2) 0.0545(9) Uani 0.642(10) 1 d D U P C 1
O20 O 0.2571(5) 0.4521(3) 0.0259(5) 0.054(2) Uani 0.642(10) 1 d D U P C 1
O21 O 0.1844(3) 0.48087(16) 0.1160(4) 0.0440(15) Uani 0.642(10) 1 d D U P C 1
C50' C 0.1674(9) 0.4103(6) 0.0822(12) 0.049(3) Uani 0.358(10) 1 d D U P C 2
F13' F 0.1403(16) 0.3979(8) 0.1459(14) 0.061(5) Uani 0.358(10) 1 d D U P C 2
F14' F 0.1880(12) 0.3750(6) 0.0456(14) 0.072(4) Uani 0.358(10) 1 d D U P C 2
F15' F 0.1110(7) 0.4289(5) 0.0235(9) 0.067(3) Uani 0.358(10) 1 d D U P C 2
S5' S 0.2453(5) 0.4499(3) 0.1250(5) 0.0368(14) Uani 0.358(10) 1 d D U P C 2
O19' O 0.2954(2) 0.42687(12) 0.1773(2) 0.0545(9) Uani 0.358(10) 1 d D U P C 2
O20' O 0.2620(9) 0.4674(4) 0.0501(8) 0.037(3) Uani 0.358(10) 1 d D U P C 2
O21' O 0.2187(6) 0.4800(3) 0.1782(7) 0.048(3) Uani 0.358(10) 1 d D U P C 2
C51 C 0.1291(8) 0.4491(7) 0.5708(12) 0.063(3) Uani 0.42(2) 1 d D U P D 1
F16 F 0.0798(10) 0.4807(7) 0.5359(14) 0.084(4) Uani 0.42(2) 1 d D U P D 1
F17 F 0.1111(10) 0.4355(7) 0.6401(12) 0.082(4) Uani 0.42(2) 1 d D U P D 1
F18 F 0.1034(12) 0.4176(6) 0.5093(12) 0.111(4) Uani 0.42(2) 1 d D U P D 1
S6 S 0.2254(4) 0.46489(19) 0.5993(4) 0.0260(13) Uani 0.42(2) 1 d D U P D 1
O22 O 0.2227(10) 0.5024(5) 0.6552(9) 0.038(3) Uani 0.42(2) 1 d D U P D 1
O23 O 0.2742(2) 0.42895(15) 0.6418(3) 0.0743(12) Uani 0.42(2) 1 d D U P D 1
O24 O 0.2422(10) 0.4792(5) 0.5224(8) 0.035(3) Uani 0.42(2) 1 d D U P D 1
C51' C 0.1337(6) 0.4376(4) 0.5609(7) 0.055(2) Uani 0.58(2) 1 d D U P D 2
F16' F 0.0795(6) 0.4655(4) 0.5230(8) 0.069(3) Uani 0.58(2) 1 d D U P D 2
F17' F 0.1186(6) 0.4190(3) 0.6274(5) 0.0489(19) Uani 0.58(2) 1 d D U P D 2
F18' F 0.1306(7) 0.4052(4) 0.5040(7) 0.086(3) Uani 0.58(2) 1 d D U P D 2
S6' S 0.2270(3) 0.4591(3) 0.5817(6) 0.0561(15) Uani 0.58(2) 1 d D U P D 2
O22' O 0.2210(10) 0.4995(4) 0.6318(11) 0.076(4) Uani 0.58(2) 1 d D U P D 2
O23' O 0.2742(2) 0.42895(15) 0.6418(3) 0.0743(12) Uani 0.58(2) 1 d D U P D 2
O24' O 0.2330(9) 0.4703(5) 0.4994(9) 0.060(3) Uani 0.58(2) 1 d D U P D 2
C1S C 0.0970(3) 0.1940(2) 0.0271(3) 0.0606(14) Uani 1 1 d D . . . .
H1S1 H 0.077595 0.164354 0.005804 0.091 Uiso 1 1 calc R U . . .
H1S2 H 0.085235 0.200314 0.080878 0.091 Uiso 1 1 calc R U . . .
H1S3 H 0.152367 0.194808 0.037958 0.091 Uiso 1 1 calc R U . . .
C2S C 0.0602(2) 0.22854(18) -0.0390(3) 0.0445(11) Uani 1 1 d D . . . .
C3S C 0.0870(3) 0.27524(19) -0.0228(4) 0.0565(13) Uani 1 1 d D . . . .
H3S1 H 0.137068 0.278074 -0.031869 0.085 Uiso 1 1 calc R U . . .
H3S2 H 0.091076 0.283405 0.036860 0.085 Uiso 1 1 calc R U . . .
H3S3 H 0.050638 0.295202 -0.062555 0.085 Uiso 1 1 calc R U . . .
O1S O 0.00991(19) 0.21749(14) -0.1035(2) 0.0560(9) Uani 1 1 d D . . . .
C4S C 0.1023(14) 0.5577(5) 0.4341(9) 0.076(4) Uani 0.575(11) 1 d D U P E 1
H4S1 H 0.081224 0.528214 0.413602 0.114 Uiso 0.575(11) 1 calc R U P E 1
H4S2 H 0.080114 0.568414 0.478205 0.114 Uiso 0.575(11) 1 calc R U P E 1
H4S3 H 0.157764 0.555413 0.458970 0.114 Uiso 0.575(11) 1 calc R U P E 1
C5S C 0.0835(11) 0.5900(4) 0.3595(7) 0.056(2) Uani 0.575(11) 1 d D U P E 1
C6S C 0.0739(7) 0.6389(4) 0.3778(10) 0.073(3) Uani 0.575(11) 1 d D U P E 1
H6S1 H 0.062513 0.656002 0.323931 0.110 Uiso 0.575(11) 1 calc R U P E 1
H6S2 H 0.121142 0.650207 0.418706 0.110 Uiso 0.575(11) 1 calc R U P E 1
H6S3 H 0.031929 0.642288 0.402736 0.110 Uiso 0.575(11) 1 calc R U P E 1
O2S O 0.0839(6) 0.5766(3) 0.2885(5) 0.079(3) Uani 0.575(11) 1 d D U P E 1
C4S' C 0.098(2) 0.5569(7) 0.4031(14) 0.080(5) Uani 0.425(11) 1 d D U P E 2
H4S4 H 0.053042 0.542570 0.412577 0.120 Uiso 0.425(11) 1 calc R U P E 2
H4S5 H 0.138762 0.558703 0.457925 0.120 Uiso 0.425(11) 1 calc R U P E 2
H4S6 H 0.114985 0.539173 0.361762 0.120 Uiso 0.425(11) 1 calc R U P E 2
C5S' C 0.0769(17) 0.6033(6) 0.3676(10) 0.068(4) Uani 0.425(11) 1 d D U P E 2
C6S' C 0.0687(12) 0.6386(6) 0.4310(12) 0.084(4) Uani 0.425(11) 1 d D U P E 2
H6S4 H 0.118362 0.652591 0.458212 0.126 Uiso 0.425(11) 1 calc R U P E 2
H6S5 H 0.050158 0.624723 0.475444 0.126 Uiso 0.425(11) 1 calc R U P E 2
H6S6 H 0.032316 0.661446 0.400346 0.126 Uiso 0.425(11) 1 calc R U P E 2
O2S' O 0.0591(6) 0.6097(5) 0.2894(7) 0.073(3) Uani 0.425(11) 1 d D U P E 2
O1W O 0.1634(3) 0.4897(2) 0.2766(4) 0.084(3) Uani 0.773(13) 1 d . . P F 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
Cu1 N5 1.977(3) . ?
Cu1 N4 1.986(3) . ?
Cu1 O2 1.996(3) . ?
Cu1 N1 2.047(3) . ?
Cu1 O1 2.304(3) . ?
Cu1 O19 2.691(3) . ?
Cu2 N7 1.977(4) . ?
Cu2 N6 1.977(4) . ?
Cu2 O4 2.009(3) . ?
Cu2 N2 2.044(3) . ?
Cu2 O3 2.211(3) . ?
Cu3 N8 1.963(4) . ?
Cu3 N9 1.981(4) . ?
Cu3 O6 1.982(3) . ?
Cu3 N3 2.033(3) . ?
Cu3 O5 2.371(3) . ?
C1 C2 1.399(5) . ?
C1 C6 1.401(5) . ?
C1 C7 1.505(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(5) . ?
C3 C8 1.515(5) . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C5 C9 1.510(5) . ?
C6 H6 0.9500 . ?
C7 N1 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.502(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.497(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.335(5) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 N4 1.347(5) . ?
C14 C15 1.508(5) . ?
C15 N1 1.484(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N1 1.490(4) . ?
C16 C17 1.500(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N5 1.336(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 N5 1.346(5) . ?
C21 H21 0.9500 . ?
C22 N6 1.344(6) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 N6 1.352(5) . ?
C26 C27 1.497(6) . ?
C27 N2 1.477(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N2 1.488(5) . ?
C28 C29 1.506(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N7 1.353(5) . ?
C29 C30 1.380(6) . ?
C30 C31 1.385(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(7) . ?
C32 H32 0.9500 . ?
C33 N7 1.341(5) . ?
C33 H33 0.9500 . ?
C34 N8 1.350(5) . ?
C34 C35 1.378(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(6) . ?
C37 H37 0.9500 . ?
C38 N8 1.355(5) . ?
C38 C39 1.505(5) . ?
C39 N3 1.481(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N3 1.477(4) . ?
C40 C41 1.511(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N9 1.360(5) . ?
C41 C42 1.382(6) . ?
C42 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.356(7) . ?
C44 H44 0.9500 . ?
C45 N9 1.337(5) . ?
C45 H45 0.9500 . ?
O1 H1W1 0.83(3) . ?
O1 H1W2 0.81(3) . ?
O2 H2W1 0.82(3) . ?
O2 H2W2 0.78(3) . ?
O3 H3W1 0.84(3) . ?
O3 H3W2 0.83(3) . ?
O4 H4W1 0.79(3) . ?
O4 H4W2 0.78(3) . ?
O5 H5W1 0.82(3) . ?
O5 H5W2 0.82(3) . ?
O6 H6W1 0.81(3) . ?
O6 H6W2 0.82(3) . ?
C46 F3 1.316(6) . ?
C46 F2 1.327(5) . ?
C46 F1 1.332(5) . ?
C46 S1 1.819(5) . ?
S1 O8 1.425(3) . ?
S1 O9 1.439(3) . ?
S1 O7 1.442(3) . ?
C47 F6 1.327(5) . ?
C47 F4 1.329(5) . ?
C47 F5 1.340(5) . ?
C47 S2 1.821(4) . ?
S2 O12 1.434(3) . ?
S2 O10 1.435(3) . ?
S2 O11 1.437(3) . ?
C48 F8 1.336(12) . ?
C48 F7 1.341(12) . ?
C48 F9 1.347(12) . ?
C48 S3 1.828(11) . ?
S3 O15 1.436(11) . ?
S3 O13 1.444(10) . ?
S3 O14 1.465(11) . ?
C48' F7' 1.333(11) . ?
C48' F8' 1.338(11) . ?
C48' F9' 1.343(11) . ?
C48' S3' 1.832(10) . ?
S3' O15' 1.435(10) . ?
S3' O13' 1.437(9) . ?
S3' O14' 1.455(10) . ?
C49 F12 1.312(18) . ?
C49 F10 1.328(17) . ?
C49 F11 1.337(17) . ?
C49 S4 1.808(16) . ?
S4 O16 1.435(15) . ?
S4 O17 1.438(15) . ?
S4 O18 1.441(15) . ?
C49' F12' 1.329(6) . ?
C49' F11' 1.333(6) . ?
C49' F10' 1.333(5) . ?
C49' S4' 1.819(5) . ?
S4' O18' 1.431(4) . ?
S4' O16' 1.443(5) . ?
S4' O17' 1.448(4) . ?
C50 F14 1.320(10) . ?
C50 F13 1.326(10) . ?
C50 F15 1.333(8) . ?
C50 S5 1.816(9) . ?
S5 O20 1.430(7) . ?
S5 O21 1.481(6) . ?
S5 O19 1.501(5) . ?
C50' F15' 1.303(14) . ?
C50' F14' 1.324(15) . ?
C50' F13' 1.330(14) . ?
C50' S5' 1.825(13) . ?
S5' O19' 1.254(9) . ?
S5' O21' 1.433(10) . ?
S5' O20' 1.442(11) . ?
C51 F16 1.315(14) . ?
C51 F17 1.329(14) . ?
C51 F18 1.349(15) . ?
C51 S6 1.756(12) . ?
S6 O23 1.437(6) . ?
S6 O24 1.441(10) . ?
S6 O22 1.454(10) . ?
C51' F16' 1.305(11) . ?
C51' F17' 1.317(10) . ?
C51' F18' 1.329(11) . ?
C51' S6' 1.768(9) . ?
S6' O24' 1.414(9) . ?
S6' O23' 1.417(7) . ?
S6' O22' 1.482(10) . ?
C1S C2S 1.496(7) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.215(5) . ?
C2S C3S 1.478(7) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S C5S 1.507(12) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S O2S 1.224(11) . ?
C5S C6S 1.513(12) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C4S' C5S' 1.507(15) . ?
C4S' H4S4 0.9800 . ?
C4S' H4S5 0.9800 . ?
C4S' H4S6 0.9800 . ?
C5S' O2S' 1.228(14) . ?
C5S' C6S' 1.515(15) . ?
C6S' H6S4 0.9800 . ?
C6S' H6S5 0.9800 . ?
C6S' H6S6 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 Cu1 N4 164.89(13) . . ?
N5 Cu1 O2 98.08(13) . . ?
N4 Cu1 O2 95.07(13) . . ?
N5 Cu1 N1 82.42(12) . . ?
N4 Cu1 N1 83.49(12) . . ?
O2 Cu1 N1 171.60(13) . . ?
N5 Cu1 O1 95.18(11) . . ?
N4 Cu1 O1 93.88(11) . . ?
O2 Cu1 O1 82.46(12) . . ?
N1 Cu1 O1 105.87(10) . . ?
N7 Cu2 N6 165.68(14) . . ?
N7 Cu2 O4 97.44(15) . . ?
N6 Cu2 O4 94.34(16) . . ?
N7 Cu2 N2 83.17(14) . . ?
N6 Cu2 N2 83.16(14) . . ?
O4 Cu2 N2 162.57(15) . . ?
N7 Cu2 O3 93.37(14) . . ?
N6 Cu2 O3 95.12(14) . . ?
O4 Cu2 O3 88.22(15) . . ?
N2 Cu2 O3 109.16(13) . . ?
N8 Cu3 N9 165.47(13) . . ?
N8 Cu3 O6 94.66(14) . . ?
N9 Cu3 O6 98.39(14) . . ?
N8 Cu3 N3 83.55(13) . . ?
N9 Cu3 N3 82.96(13) . . ?
O6 Cu3 N3 175.37(12) . . ?
N8 Cu3 O5 93.61(13) . . ?
N9 Cu3 O5 94.05(12) . . ?
O6 Cu3 O5 84.15(11) . . ?
N3 Cu3 O5 100.21(11) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 C7 120.2(3) . . ?
C6 C1 C7 121.5(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C8 121.2(3) . . ?
C4 C3 C8 120.0(3) . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C9 121.3(3) . . ?
C4 C5 C9 120.3(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 C1 116.9(3) . . ?
N1 C7 H7A 108.1 . . ?
C1 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C1 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
N2 C8 C3 115.6(3) . . ?
N2 C8 H8A 108.4 . . ?
C3 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
C3 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
N3 C9 C5 115.6(3) . . ?
N3 C9 H9A 108.4 . . ?
C5 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
C5 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N4 C10 C11 122.0(4) . . ?
N4 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N4 C14 C13 121.0(3) . . ?
N4 C14 C15 115.9(3) . . ?
C13 C14 C15 123.0(3) . . ?
N1 C15 C14 109.3(3) . . ?
N1 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N1 C16 C17 109.3(3) . . ?
N1 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N1 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N5 C17 C18 121.8(3) . . ?
N5 C17 C16 116.6(3) . . ?
C18 C17 C16 121.6(3) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N5 C21 C20 121.8(4) . . ?
N5 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
N6 C22 C23 122.0(5) . . ?
N6 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N6 C26 C25 120.9(4) . . ?
N6 C26 C27 116.3(4) . . ?
C25 C26 C27 122.7(4) . . ?
N2 C27 C26 110.6(3) . . ?
N2 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N2 C28 C29 108.7(3) . . ?
N2 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
N2 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N7 C29 C30 121.7(4) . . ?
N7 C29 C28 114.5(4) . . ?
C30 C29 C28 123.8(4) . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
N7 C33 C32 122.9(4) . . ?
N7 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
N8 C34 C35 121.2(4) . . ?
N8 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N8 C38 C37 122.0(4) . . ?
N8 C38 C39 115.2(3) . . ?
C37 C38 C39 122.6(4) . . ?
N3 C39 C38 109.7(3) . . ?
N3 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
N3 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
N3 C40 C41 108.8(3) . . ?
N3 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
N3 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
N9 C41 C42 121.9(4) . . ?
N9 C41 C40 114.7(3) . . ?
C42 C41 C40 123.3(4) . . ?
C41 C42 C43 118.6(4) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 119.2(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.0(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N9 C45 C44 123.2(4) . . ?
N9 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C15 N1 C16 112.8(3) . . ?
C15 N1 C7 113.3(3) . . ?
C16 N1 C7 111.6(3) . . ?
C15 N1 Cu1 106.2(2) . . ?
C16 N1 Cu1 106.4(2) . . ?
C7 N1 Cu1 105.84(19) . . ?
C27 N2 C28 113.3(3) . . ?
C27 N2 C8 112.0(3) . . ?
C28 N2 C8 112.5(3) . . ?
C27 N2 Cu2 107.6(2) . . ?
C28 N2 Cu2 103.7(2) . . ?
C8 N2 Cu2 107.0(2) . . ?
C40 N3 C39 112.6(3) . . ?
C40 N3 C9 112.8(3) . . ?
C39 N3 C9 111.6(3) . . ?
C40 N3 Cu3 105.9(2) . . ?
C39 N3 Cu3 107.1(2) . . ?
C9 N3 Cu3 106.3(2) . . ?
C10 N4 C14 119.9(3) . . ?
C10 N4 Cu1 126.5(3) . . ?
C14 N4 Cu1 113.4(2) . . ?
C17 N5 C21 119.3(3) . . ?
C17 N5 Cu1 114.1(2) . . ?
C21 N5 Cu1 126.6(3) . . ?
C22 N6 C26 119.1(4) . . ?
C22 N6 Cu2 126.8(3) . . ?
C26 N6 Cu2 114.1(3) . . ?
C33 N7 C29 118.4(4) . . ?
C33 N7 Cu2 128.1(3) . . ?
C29 N7 Cu2 113.2(3) . . ?
C34 N8 C38 118.7(4) . . ?
C34 N8 Cu3 126.9(3) . . ?
C38 N8 Cu3 114.4(3) . . ?
C45 N9 C41 118.2(4) . . ?
C45 N9 Cu3 128.3(3) . . ?
C41 N9 Cu3 113.4(3) . . ?
Cu1 O1 H1W1 113(3) . . ?
Cu1 O1 H1W2 115(3) . . ?
H1W1 O1 H1W2 107(4) . . ?
Cu1 O2 H2W1 118(4) . . ?
Cu1 O2 H2W2 106(4) . . ?
H2W1 O2 H2W2 116(4) . . ?
Cu2 O3 H3W1 124(4) . . ?
Cu2 O3 H3W2 118(4) . . ?
H3W1 O3 H3W2 104(4) . . ?
Cu2 O4 H4W1 115(5) . . ?
Cu2 O4 H4W2 117(5) . . ?
H4W1 O4 H4W2 125(5) . . ?
Cu3 O5 H5W1 116(4) . . ?
Cu3 O5 H5W2 125(4) . . ?
H5W1 O5 H5W2 107(4) . . ?
Cu3 O6 H6W1 114(4) . . ?
Cu3 O6 H6W2 114(4) . . ?
H6W1 O6 H6W2 110(4) . . ?
F3 C46 F2 108.0(4) . . ?
F3 C46 F1 107.3(4) . . ?
F2 C46 F1 107.5(4) . . ?
F3 C46 S1 111.5(3) . . ?
F2 C46 S1 110.0(3) . . ?
F1 C46 S1 112.3(3) . . ?
O8 S1 O9 114.1(2) . . ?
O8 S1 O7 116.4(2) . . ?
O9 S1 O7 113.67(19) . . ?
O8 S1 C46 104.6(2) . . ?
O9 S1 C46 103.0(2) . . ?
O7 S1 C46 102.91(19) . . ?
F6 C47 F4 108.1(4) . . ?
F6 C47 F5 106.7(4) . . ?
F4 C47 F5 108.5(3) . . ?
F6 C47 S2 111.7(3) . . ?
F4 C47 S2 111.8(3) . . ?
F5 C47 S2 109.9(3) . . ?
O12 S2 O10 115.50(19) . . ?
O12 S2 O11 114.7(2) . . ?
O10 S2 O11 115.24(18) . . ?
O12 S2 C47 102.41(19) . . ?
O10 S2 C47 103.53(19) . . ?
O11 S2 C47 102.8(2) . . ?
F8 C48 F7 107.4(15) . . ?
F8 C48 F9 107.1(14) . . ?
F7 C48 F9 106.1(15) . . ?
F8 C48 S3 111.6(12) . . ?
F7 C48 S3 113.2(13) . . ?
F9 C48 S3 111.1(13) . . ?
O15 S3 O13 117.7(13) . . ?
O15 S3 O14 113.0(12) . . ?
O13 S3 O14 112.6(12) . . ?
O15 S3 C48 104.9(11) . . ?
O13 S3 C48 105.6(9) . . ?
O14 S3 C48 101.0(11) . . ?
F7' C48' F8' 109.5(12) . . ?
F7' C48' F9' 108.0(13) . . ?
F8' C48' F9' 107.0(12) . . ?
F7' C48' S3' 110.7(10) . . ?
F8' C48' S3' 110.6(10) . . ?
F9' C48' S3' 110.9(11) . . ?
O15' S3' O13' 115.8(11) . . ?
O15' S3' O14' 115.2(11) . . ?
O13' S3' O14' 113.7(11) . . ?
O15' S3' C48' 102.4(10) . . ?
O13' S3' C48' 103.9(8) . . ?
O14' S3' C48' 103.5(10) . . ?
F12 C49 F10 109(2) . . ?
F12 C49 F11 107(2) . . ?
F10 C49 F11 110(2) . . ?
F12 C49 S4 111.0(16) . . ?
F10 C49 S4 110.4(15) . . ?
F11 C49 S4 109.3(17) . . ?
O16 S4 O17 114.5(14) . . ?
O16 S4 O18 114.0(17) . . ?
O17 S4 O18 114.4(18) . . ?
O16 S4 C49 103.3(12) . . ?
O17 S4 C49 105.8(13) . . ?
O18 S4 C49 103.1(14) . . ?
F12' C49' F11' 107.8(5) . . ?
F12' C49' F10' 107.9(5) . . ?
F11' C49' F10' 108.2(5) . . ?
F12' C49' S4' 110.8(4) . . ?
F11' C49' S4' 110.8(4) . . ?
F10' C49' S4' 111.4(3) . . ?
O18' S4' O16' 115.5(3) . . ?
O18' S4' O17' 115.4(3) . . ?
O16' S4' O17' 113.6(3) . . ?
O18' S4' C49' 103.8(3) . . ?
O16' S4' C49' 103.3(3) . . ?
O17' S4' C49' 103.1(3) . . ?
F14 C50 F13 106.8(9) . . ?
F14 C50 F15 109.1(8) . . ?
F13 C50 F15 108.4(9) . . ?
F14 C50 S5 109.3(8) . . ?
F13 C50 S5 111.1(7) . . ?
F15 C50 S5 112.0(6) . . ?
O20 S5 O21 112.4(5) . . ?
O20 S5 O19 114.3(5) . . ?
O21 S5 O19 118.2(4) . . ?
O20 S5 C50 103.8(5) . . ?
O21 S5 C50 101.5(5) . . ?
O19 S5 C50 104.1(4) . . ?
F15' C50' F14' 106.5(15) . . ?
F15' C50' F13' 106.7(16) . . ?
F14' C50' F13' 110.6(16) . . ?
F15' C50' S5' 111.2(11) . . ?
F14' C50' S5' 113.0(13) . . ?
F13' C50' S5' 108.7(14) . . ?
O19' S5' O21' 104.6(7) . . ?
O19' S5' O20' 118.0(8) . . ?
O21' S5' O20' 118.7(8) . . ?
O19' S5' C50' 103.6(7) . . ?
O21' S5' C50' 105.3(8) . . ?
O20' S5' C50' 104.9(8) . . ?
F16 C51 F17 105.6(15) . . ?
F16 C51 F18 98.2(13) . . ?
F17 C51 F18 107.1(14) . . ?
F16 C51 S6 115.4(13) . . ?
F17 C51 S6 110.4(11) . . ?
F18 C51 S6 118.8(13) . . ?
O23 S6 O24 111.9(9) . . ?
O23 S6 O22 114.3(7) . . ?
O24 S6 O22 111.7(9) . . ?
O23 S6 C51 111.1(7) . . ?
O24 S6 C51 108.4(9) . . ?
O22 S6 C51 98.6(9) . . ?
F16' C51' F17' 109.6(10) . . ?
F16' C51' F18' 105.8(10) . . ?
F17' C51' F18' 106.8(8) . . ?
F16' C51' S6' 114.7(8) . . ?
F17' C51' S6' 115.5(8) . . ?
F18' C51' S6' 103.4(8) . . ?
O24' S6' O23' 126.7(9) . . ?
O24' S6' O22' 111.5(8) . . ?
O23' S6' O22' 105.8(7) . . ?
O24' S6' C51' 104.7(7) . . ?
O23' S6' C51' 104.9(6) . . ?
O22' S6' C51' 99.9(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C3S 122.5(5) . . ?
O1S C2S C1S 119.5(5) . . ?
C3S C2S C1S 118.0(5) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C5S C4S H4S1 109.5 . . ?
C5S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C5S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2S C5S C4S 118.9(11) . . ?
O2S C5S C6S 122.4(11) . . ?
C4S C5S C6S 118.3(11) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C5S' C4S' H4S4 109.5 . . ?
C5S' C4S' H4S5 109.5 . . ?
H4S4 C4S' H4S5 109.5 . . ?
C5S' C4S' H4S6 109.5 . . ?
H4S4 C4S' H4S6 109.5 . . ?
H4S5 C4S' H4S6 109.5 . . ?
O2S' C5S' C4S' 119.9(16) . . ?
O2S' C5S' C6S' 122.9(16) . . ?
C4S' C5S' C6S' 116.7(14) . . ?
C5S' C6S' H6S4 109.5 . . ?
C5S' C6S' H6S5 109.5 . . ?
H6S4 C6S' H6S5 109.5 . . ?
C5S' C6S' H6S6 109.5 . . ?
H6S4 C6S' H6S6 109.5 . . ?
H6S5 C6S' H6S6 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
C6 C1 C2 C3 2.1(5) . . . . ?
C7 C1 C2 C3 -173.2(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C8 175.7(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C8 C3 C4 C5 -178.0(3) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C3 C4 C5 C9 -175.3(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C9 C5 C6 C1 176.3(3) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
C7 C1 C6 C5 174.4(3) . . . . ?
C2 C1 C7 N1 -102.2(4) . . . . ?
C6 C1 C7 N1 82.7(4) . . . . ?
C2 C3 C8 N2 99.1(4) . . . . ?
C4 C3 C8 N2 -84.1(4) . . . . ?
C6 C5 C9 N3 87.9(4) . . . . ?
C4 C5 C9 N3 -94.5(4) . . . . ?
N4 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C12 C13 C14 N4 -0.9(6) . . . . ?
C12 C13 C14 C15 175.4(4) . . . . ?
N4 C14 C15 N1 -31.0(4) . . . . ?
C13 C14 C15 N1 152.5(3) . . . . ?
N1 C16 C17 N5 23.6(4) . . . . ?
N1 C16 C17 C18 -158.7(3) . . . . ?
N5 C17 C18 C19 -0.1(6) . . . . ?
C16 C17 C18 C19 -177.6(4) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C19 C20 C21 N5 -1.0(6) . . . . ?
N6 C22 C23 C24 -1.8(8) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 N6 -1.6(7) . . . . ?
C24 C25 C26 C27 175.6(4) . . . . ?
N6 C26 C27 N2 -22.4(5) . . . . ?
C25 C26 C27 N2 160.3(4) . . . . ?
N2 C28 C29 N7 34.8(4) . . . . ?
N2 C28 C29 C30 -147.6(4) . . . . ?
N7 C29 C30 C31 0.9(6) . . . . ?
C28 C29 C30 C31 -176.7(4) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 N7 2.1(7) . . . . ?
N8 C34 C35 C36 0.7(8) . . . . ?
C34 C35 C36 C37 0.4(8) . . . . ?
C35 C36 C37 C38 -1.8(7) . . . . ?
C36 C37 C38 N8 2.2(7) . . . . ?
C36 C37 C38 C39 -173.1(4) . . . . ?
N8 C38 C39 N3 27.9(4) . . . . ?
C37 C38 C39 N3 -156.5(4) . . . . ?
N3 C40 C41 N9 -31.5(4) . . . . ?
N3 C40 C41 C42 151.4(4) . . . . ?
N9 C41 C42 C43 0.1(6) . . . . ?
C40 C41 C42 C43 177.0(4) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C45 1.0(7) . . . . ?
C43 C44 C45 N9 -1.6(7) . . . . ?
C14 C15 N1 C16 152.2(3) . . . . ?
C14 C15 N1 C7 -79.8(4) . . . . ?
C14 C15 N1 Cu1 36.0(3) . . . . ?
C17 C16 N1 C15 -150.5(3) . . . . ?
C17 C16 N1 C7 80.6(3) . . . . ?
C17 C16 N1 Cu1 -34.4(3) . . . . ?
C1 C7 N1 C15 -71.6(4) . . . . ?
C1 C7 N1 C16 57.1(4) . . . . ?
C1 C7 N1 Cu1 172.4(2) . . . . ?
C26 C27 N2 C28 144.3(3) . . . . ?
C26 C27 N2 C8 -87.1(4) . . . . ?
C26 C27 N2 Cu2 30.3(4) . . . . ?
C29 C28 N2 C27 -159.1(3) . . . . ?
C29 C28 N2 C8 72.6(4) . . . . ?
C29 C28 N2 Cu2 -42.7(3) . . . . ?
C3 C8 N2 C27 -68.2(4) . . . . ?
C3 C8 N2 C28 60.8(4) . . . . ?
C3 C8 N2 Cu2 174.1(3) . . . . ?
C41 C40 N3 C39 156.5(3) . . . . ?
C41 C40 N3 C9 -76.1(4) . . . . ?
C41 C40 N3 Cu3 39.7(3) . . . . ?
C38 C39 N3 C40 -149.5(3) . . . . ?
C38 C39 N3 C9 82.5(4) . . . . ?
C38 C39 N3 Cu3 -33.5(3) . . . . ?
C5 C9 N3 C40 -63.5(4) . . . . ?
C5 C9 N3 C39 64.4(4) . . . . ?
C5 C9 N3 Cu3 -179.1(3) . . . . ?
C11 C10 N4 C14 0.1(5) . . . . ?
C11 C10 N4 Cu1 174.9(3) . . . . ?
C13 C14 N4 C10 0.9(5) . . . . ?
C15 C14 N4 C10 -175.7(3) . . . . ?
C13 C14 N4 Cu1 -174.5(3) . . . . ?
C15 C14 N4 Cu1 8.9(4) . . . . ?
C18 C17 N5 C21 0.3(5) . . . . ?
C16 C17 N5 C21 178.0(3) . . . . ?
C18 C17 N5 Cu1 -177.0(3) . . . . ?
C16 C17 N5 Cu1 0.7(4) . . . . ?
C20 C21 N5 C17 0.2(6) . . . . ?
C20 C21 N5 Cu1 177.2(3) . . . . ?
C23 C22 N6 C26 1.3(7) . . . . ?
C23 C22 N6 Cu2 -177.5(4) . . . . ?
C25 C26 N6 C22 0.4(6) . . . . ?
C27 C26 N6 C22 -177.0(4) . . . . ?
C25 C26 N6 Cu2 179.4(3) . . . . ?
C27 C26 N6 Cu2 2.0(4) . . . . ?
C32 C33 N7 C29 -2.2(7) . . . . ?
C32 C33 N7 Cu2 -175.8(3) . . . . ?
C30 C29 N7 C33 0.6(6) . . . . ?
C28 C29 N7 C33 178.4(4) . . . . ?
C30 C29 N7 Cu2 175.2(3) . . . . ?
C28 C29 N7 Cu2 -7.1(4) . . . . ?
C35 C34 N8 C38 -0.4(6) . . . . ?
C35 C34 N8 Cu3 -178.4(4) . . . . ?
C37 C38 N8 C34 -1.1(6) . . . . ?
C39 C38 N8 C34 174.5(3) . . . . ?
C37 C38 N8 Cu3 177.2(3) . . . . ?
C39 C38 N8 Cu3 -7.2(4) . . . . ?
C44 C45 N9 C41 1.3(6) . . . . ?
C44 C45 N9 Cu3 176.9(4) . . . . ?
C42 C41 N9 C45 -0.6(6) . . . . ?
C40 C41 N9 C45 -177.7(3) . . . . ?
C42 C41 N9 Cu3 -176.8(3) . . . . ?
C40 C41 N9 Cu3 6.1(4) . . . . ?
F3 C46 S1 O8 54.7(3) . . . . ?
F2 C46 S1 O8 174.5(3) . . . . ?
F1 C46 S1 O8 -65.8(4) . . . . ?
F3 C46 S1 O9 174.2(3) . . . . ?
F2 C46 S1 O9 -66.0(3) . . . . ?
F1 C46 S1 O9 53.7(4) . . . . ?
F3 C46 S1 O7 -67.4(3) . . . . ?
F2 C46 S1 O7 52.4(4) . . . . ?
F1 C46 S1 O7 172.1(3) . . . . ?
F6 C47 S2 O12 -177.9(3) . . . . ?
F4 C47 S2 O12 60.8(3) . . . . ?
F5 C47 S2 O12 -59.7(3) . . . . ?
F6 C47 S2 O10 -57.5(4) . . . . ?
F4 C47 S2 O10 -178.7(3) . . . . ?
F5 C47 S2 O10 60.8(3) . . . . ?
F6 C47 S2 O11 62.8(3) . . . . ?
F4 C47 S2 O11 -58.4(3) . . . . ?
F5 C47 S2 O11 -178.9(3) . . . . ?
F8 C48 S3 O15 -75(2) . . . . ?
F7 C48 S3 O15 163(2) . . . . ?
F9 C48 S3 O15 44(2) . . . . ?
F8 C48 S3 O13 49.6(19) . . . . ?
F7 C48 S3 O13 -72(2) . . . . ?
F9 C48 S3 O13 169(2) . . . . ?
F8 C48 S3 O14 167(2) . . . . ?
F7 C48 S3 O14 46(2) . . . . ?
F9 C48 S3 O14 -73(2) . . . . ?
F7' C48' S3' O15' -173.7(19) . . . . ?
F8' C48' S3' O15' -52.2(19) . . . . ?
F9' C48' S3' O15' 66.5(19) . . . . ?
F7' C48' S3' O13' -52.8(17) . . . . ?
F8' C48' S3' O13' 68.8(17) . . . . ?
F9' C48' S3' O13' -172.6(17) . . . . ?
F7' C48' S3' O14' 66.2(18) . . . . ?
F8' C48' S3' O14' -172.2(18) . . . . ?
F9' C48' S3' O14' -53.6(18) . . . . ?
F12 C49 S4 O16 176(2) . . . . ?
F10 C49 S4 O16 -63(2) . . . . ?
F11 C49 S4 O16 58(2) . . . . ?
F12 C49 S4 O17 -64(2) . . . . ?
F10 C49 S4 O17 58(2) . . . . ?
F11 C49 S4 O17 178(2) . . . . ?
F12 C49 S4 O18 57(2) . . . . ?
F10 C49 S4 O18 178(2) . . . . ?
F11 C49 S4 O18 -61(3) . . . . ?
F12' C49' S4' O18' 56.0(5) . . . . ?
F11' C49' S4' O18' -63.5(5) . . . . ?
F10' C49' S4' O18' 176.0(5) . . . . ?
F12' C49' S4' O16' 176.8(4) . . . . ?
F11' C49' S4' O16' 57.3(5) . . . . ?
F10' C49' S4' O16' -63.1(5) . . . . ?
F12' C49' S4' O17' -64.7(5) . . . . ?
F11' C49' S4' O17' 175.8(4) . . . . ?
F10' C49' S4' O17' 55.4(5) . . . . ?
F14 C50 S5 O20 61.3(8) . . . . ?
F13 C50 S5 O20 178.9(9) . . . . ?
F15 C50 S5 O20 -59.8(9) . . . . ?
F14 C50 S5 O21 178.2(7) . . . . ?
F13 C50 S5 O21 -64.3(9) . . . . ?
F15 C50 S5 O21 57.1(8) . . . . ?
F14 C50 S5 O19 -58.6(8) . . . . ?
F13 C50 S5 O19 58.9(9) . . . . ?
F15 C50 S5 O19 -179.7(7) . . . . ?
F15' C50' S5' O19' -177.5(13) . . . . ?
F14' C50' S5' O19' -57.8(14) . . . . ?
F13' C50' S5' O19' 65.4(15) . . . . ?
F15' C50' S5' O21' 72.9(15) . . . . ?
F14' C50' S5' O21' -167.3(14) . . . . ?
F13' C50' S5' O21' -44.2(16) . . . . ?
F15' C50' S5' O20' -53.1(16) . . . . ?
F14' C50' S5' O20' 66.6(15) . . . . ?
F13' C50' S5' O20' -170.2(15) . . . . ?
F16 C51 S6 O23 176.2(14) . . . . ?
F17 C51 S6 O23 56.6(14) . . . . ?
F18 C51 S6 O23 -67.6(15) . . . . ?
F16 C51 S6 O24 -60.5(17) . . . . ?
F17 C51 S6 O24 180.0(13) . . . . ?
F18 C51 S6 O24 55.8(16) . . . . ?
F16 C51 S6 O22 56.0(16) . . . . ?
F17 C51 S6 O22 -63.6(14) . . . . ?
F18 C51 S6 O22 172.2(15) . . . . ?
F16' C51' S6' O24' -60.1(11) . . . . ?
F17' C51' S6' O24' 170.9(9) . . . . ?
F18' C51' S6' O24' 54.6(10) . . . . ?
F16' C51' S6' O23' 164.8(9) . . . . ?
F17' C51' S6' O23' 35.8(10) . . . . ?
F18' C51' S6' O23' -80.5(9) . . . . ?
F16' C51' S6' O22' 55.4(11) . . . . ?
F17' C51' S6' O22' -73.6(10) . . . . ?
F18' C51' S6' O22' 170.1(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1W1 O9 0.83(3) 1.97(3) 2.800(4) 180(6) 4_566 yes
O1 H1W2 O11 0.81(3) 1.98(3) 2.789(4) 180(7) 4_566 yes
O2 H2W1 O24 0.82(3) 2.15(3) 2.948(13) 164(6) . yes
O2 H2W1 O24' 0.82(3) 1.87(3) 2.674(14) 166(6) . yes
O2 H2W2 O21' 0.78(3) 2.38(3) 3.107(12) 156(5) . yes
O2 H2W2 O1W 0.78(3) 1.95(4) 2.627(6) 145(5) . yes
O3 H3W1 O17 0.84(3) 1.99(4) 2.81(3) 166(6) 2_646 yes
O3 H3W1 O17' 0.84(3) 2.04(4) 2.801(6) 151(6) 2_646 yes
O3 H3W2 O20 0.83(3) 1.90(3) 2.700(9) 164(6) 4_566 yes
O3 H3W2 O20' 0.83(3) 2.24(4) 3.017(13) 155(6) 4_566 yes
O4 H4W1 O22 0.79(3) 1.86(3) 2.635(15) 168(7) 4_565 yes
O4 H4W1 O22' 0.79(3) 2.20(3) 2.960(17) 163(7) 4_565 yes
O4 H4W2 O16' 0.78(3) 2.29(6) 2.857(7) 130(6) 4_565 yes
O5 H5W1 O14 0.82(3) 2.06(3) 2.823(16) 154(5) 3_666 yes
O5 H5W1 O14' 0.82(3) 2.16(4) 2.907(16) 151(5) 3_666 yes
O5 H5W2 O12 0.82(3) 2.08(3) 2.865(4) 159(5) . yes
O6 H6W1 O14 0.81(3) 2.06(4) 2.87(2) 169(6) 3_666 yes
O6 H6W1 O14' 0.81(3) 1.91(3) 2.719(18) 177(6) 3_666 yes

_refine_diff_density_max         1.572
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.082




_exptl_crystal_recrystallization_method 'Vapour deposition'
