# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_AA296K
_database_code_depnum_ccdc_archive 'CCDC 1560327'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H36 Cl2 Cu3 F36 N4 O16'
_chemical_formula_weight         1906.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8421(5)
_cell_length_b                   12.9923(6)
_cell_length_c                   23.2678(10)
_cell_angle_alpha                86.3930(10)
_cell_angle_beta                 82.8510(10)
_cell_angle_gamma                86.2580(10)
_cell_volume                     3539.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9269
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1886
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            94867
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         28.28
_reflns_number_total             17492
_reflns_number_gt                12934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0886P)²+3.7025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17492
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.5000 0.0000 0.5000 0.05340(15) Uani 1 2 d S . .
Cu1 Cu 0.07485(4) 0.37386(3) 0.240168(17) 0.05372(12) Uani 1 1 d . . .
Cu4 Cu 0.56703(4) 0.46065(3) 0.242357(18) 0.05928(13) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.0000 0.06089(17) Uani 1 2 d S . .
O4 O 0.42414(19) 0.43845(14) 0.29867(8) 0.0429(4) Uani 1 1 d . . .
O1 O 0.23944(19) 0.40301(16) 0.18259(8) 0.0459(5) Uani 1 1 d . . .
O3 O 0.4360(2) 0.13844(16) 0.41629(9) 0.0568(6) Uani 1 1 d . . .
O11 O 0.4299(2) -0.08737(18) 0.45285(11) 0.0540(5) Uani 1 1 d . . .
O12 O 0.3564(2) 0.03856(19) 0.54387(11) 0.0554(5) Uani 1 1 d . . .
O7 O 0.1057(2) 0.29133(18) 0.30973(10) 0.0579(6) Uani 1 1 d . . .
N3 N 0.4339(2) 0.23347(17) 0.39847(10) 0.0402(5) Uani 1 1 d . . .
O8 O 0.0594(2) 0.25198(18) 0.19858(11) 0.0629(6) Uani 1 1 d . . .
O13 O 0.4772(2) 0.56541(18) 0.20457(11) 0.0619(6) Uani 1 1 d . . .
O10 O 0.5797(2) -0.04979(19) 0.06432(11) 0.0609(6) Uani 1 1 d . . .
O6 O 0.0964(2) 0.49299(18) 0.28151(10) 0.0601(6) Uani 1 1 d . . .
O14 O 0.6484(2) 0.5715(2) 0.28101(11) 0.0617(6) Uani 1 1 d . . .
N4 N 0.4250(2) 0.37394(17) 0.34323(10) 0.0378(5) Uani 1 1 d . . .
O5 O -0.0204(2) 0.45256(19) 0.18883(11) 0.0603(6) Uani 1 1 d . . .
N1 N 0.2839(2) 0.35077(18) 0.13924(10) 0.0405(5) Uani 1 1 d . . .
O16 O 0.6476(2) 0.3486(2) 0.28039(10) 0.0639(7) Uani 1 1 d . . .
O2 O 0.4250(3) 0.14536(19) 0.07212(10) 0.0657(7) Uani 1 1 d . . .
O9 O 0.6266(3) 0.0771(2) -0.03542(12) 0.0665(7) Uani 1 1 d . . .
O15 O 0.6272(3) 0.4151(2) 0.16521(10) 0.0690(7) Uani 1 1 d . . .
N2 N 0.3681(2) 0.22833(19) 0.08681(10) 0.0453(6) Uani 1 1 d . . .
F33 F 0.2906(2) 0.6738(2) 0.17879(14) 0.0892(8) Uani 1 1 d . . .
F26 F 0.6838(2) 0.1660(3) 0.33795(13) 0.1011(10) Uani 1 1 d . . .
F15 F 0.8057(3) 0.1385(2) -0.10846(12) 0.0977(9) Uani 1 1 d . . .
F11 F 0.1570(3) 0.0746(2) 0.13716(14) 0.0999(9) Uani 1 1 d . . .
F20 F 0.1853(2) -0.1737(3) 0.40941(15) 0.1060(10) Uani 1 1 d . . .
F19 F 0.3315(3) -0.1304(3) 0.35680(13) 0.1128(11) Uani 1 1 d . . .
F28 F 0.8123(3) 0.1190(3) 0.27082(13) 0.1132(12) Uani 1 1 d . . .
F31 F 0.4291(3) 0.7334(3) 0.12569(12) 0.1118(11) Uani 1 1 d . . .
C7 C 0.4260(2) 0.2704(2) 0.34341(11) 0.0364(5) Uani 1 1 d . . .
F13 F 0.7714(4) 0.2472(2) -0.04572(14) 0.1178(13) Uani 1 1 d . . .
F32 F 0.3539(4) 0.8123(2) 0.20021(18) 0.1249(14) Uani 1 1 d . . .
F6 F 0.2165(3) 0.6518(2) 0.30873(15) 0.1064(10) Uani 1 1 d . . .
F22 F 0.0632(2) 0.0632(3) 0.54961(16) 0.1129(11) Uani 1 1 d . . .
F21 F 0.3404(4) -0.2591(2) 0.41723(18) 0.1253(14) Uani 1 1 d . . .
C1 C 0.3828(2) 0.2586(2) 0.24290(11) 0.0369(5) Uani 1 1 d . . .
H1 H 0.3634 0.3291 0.2418 0.044 Uiso 1 1 calc R . .
Cl1 Cl -0.0838(4) 0.3686(3) 0.48465(14) 0.248(2) Uani 1 1 d . . .
Cl2 Cl -0.1653(2) 0.4780(3) 0.3872(2) 0.269(2) Uani 1 1 d . . .
C6 C 0.4187(2) 0.2102(2) 0.29305(12) 0.0386(5) Uani 1 1 d . . .
C2 C 0.3754(2) 0.2033(2) 0.19412(11) 0.0388(6) Uani 1 1 d . . .
C10 C 0.4516(3) 0.3166(2) 0.43801(12) 0.0434(6) Uani 1 1 d . . .
F12 F -0.0200(3) 0.1071(3) 0.14235(19) 0.1286(14) Uani 1 1 d . . .
F10 F 0.0455(4) -0.0111(2) 0.19735(15) 0.1304(15) Uani 1 1 d . . .
F8 F 0.1858(3) 0.1999(3) 0.40246(15) 0.1295(15) Uani 1 1 d . . .
F7 F 0.0183(3) 0.1580(3) 0.40793(14) 0.1197(12) Uani 1 1 d . . .
F4 F 0.0892(4) 0.7590(2) 0.28441(19) 0.1332(15) Uani 1 1 d . . .
F23 F 0.1737(3) 0.1628(3) 0.5752(2) 0.1435(18) Uani 1 1 d . . .
C8 C 0.3414(2) 0.2588(2) 0.14181(11) 0.0383(5) Uani 1 1 d . . .
F5 F 0.0548(4) 0.6525(3) 0.35587(16) 0.1542(19) Uani 1 1 d . . .
C39 C 0.2614(3) 0.0144(2) 0.53276(15) 0.0498(7) Uani 1 1 d . . .
F25 F 0.8399(3) 0.2381(3) 0.32178(17) 0.1266(13) Uani 1 1 d . . .
F27 F 0.7178(4) 0.3992(3) 0.05864(12) 0.1365(15) Uani 1 1 d . . .
C12 C 0.2902(3) 0.3987(2) 0.07842(12) 0.0476(7) Uani 1 1 d . . .
C27 C 0.1079(3) 0.1943(3) 0.31490(16) 0.0554(8) Uani 1 1 d . . .
C47 C 0.4693(3) 0.6592(2) 0.21525(14) 0.0514(7) Uani 1 1 d . . .
C37 C 0.3249(3) -0.0958(2) 0.45462(14) 0.0469(7) Uani 1 1 d . . .
C9 C 0.4089(3) 0.4136(2) 0.40276(12) 0.0457(6) Uani 1 1 d . . .
C11 C 0.3148(3) 0.3008(2) 0.04335(12) 0.0504(7) Uani 1 1 d . . .
C5 C 0.4459(3) 0.1037(2) 0.29465(14) 0.0554(8) Uani 1 1 d . . .
H5 H 0.4699 0.0698 0.3278 0.066 Uiso 1 1 calc R . .
F9 F 0.1466(5) 0.0528(3) 0.37895(18) 0.1543(18) Uani 1 1 d . . .
C36 C 0.2947(4) -0.1659(3) 0.40937(19) 0.0639(9) Uani 1 1 d . . .
C38 C 0.2386(3) -0.0505(3) 0.49130(16) 0.0541(8) Uani 1 1 d . . .
H38 H 0.1634 -0.0638 0.4882 0.065 Uiso 1 1 calc R . .
C49 C 0.6137(3) 0.6642(3) 0.27936(15) 0.0593(9) Uani 1 1 d . . .
C42 C 0.7101(3) 0.2794(3) 0.25498(15) 0.0523(7) Uani 1 1 d . . .
C3 C 0.4034(3) 0.0974(2) 0.19616(14) 0.0536(8) Uani 1 1 d . . .
H3 H 0.3996 0.0594 0.1640 0.064 Uiso 1 1 calc R . .
C29 C 0.0742(3) 0.1605(3) 0.21841(17) 0.0563(8) Uani 1 1 d . . .
C44 C 0.6930(3) 0.3379(3) 0.15627(15) 0.0603(9) Uani 1 1 d . . .
F30 F 0.6480(4) 0.2583(4) 0.07606(17) 0.1490(17) Uani 1 1 d . . .
F29 F 0.8217(4) 0.2713(5) 0.08109(14) 0.173(2) Uani 1 1 d . . .
F3 F -0.2047(3) 0.6094(5) 0.1563(2) 0.171(2) Uani 1 1 d . . .
F17 F 0.8267(3) -0.0872(4) 0.1267(2) 0.158(2) Uani 1 1 d . . .
C34 C 0.6786(3) -0.0294(3) 0.07086(16) 0.0571(8) Uani 1 1 d . . .
C28 C 0.0984(3) 0.1265(3) 0.27283(18) 0.0600(8) Uani 1 1 d . . .
H28 H 0.1085 0.0559 0.2815 0.072 Uiso 1 1 calc R . .
C32 C 0.7196(4) 0.0787(3) -0.01580(17) 0.0616(9) Uani 1 1 d . . .
F2 F -0.0640(5) 0.6784(4) 0.1132(2) 0.174(2) Uani 1 1 d . . .
C22 C -0.0304(3) 0.5494(3) 0.18531(17) 0.0580(8) Uani 1 1 d . . .
C4 C 0.4368(4) 0.0495(2) 0.24640(16) 0.0646(10) Uani 1 1 d . . .
H4 H 0.4536 -0.0215 0.2478 0.077 Uiso 1 1 calc R . .
C24 C 0.0704(3) 0.5842(3) 0.26489(16) 0.0590(8) Uani 1 1 d . . .
C48 C 0.5272(4) 0.7105(3) 0.25105(17) 0.0649(9) Uani 1 1 d . . .
H48 H 0.5069 0.7799 0.2564 0.078 Uiso 1 1 calc R . .
C14 C 0.4784(4) 0.5071(3) 0.40368(16) 0.0680(11) Uani 1 1 d . . .
H14 H 0.5567 0.4893 0.3901 0.102 Uiso 1 1 calc R . .
H14A H 0.4727 0.5291 0.4426 0.102 Uiso 1 1 calc R . .
H14B H 0.4498 0.5620 0.3789 0.102 Uiso 1 1 calc R . .
F24 F 0.1469(4) 0.0231(4) 0.62096(16) 0.165(2) Uani 1 1 d . . .
F1 F -0.0988(5) 0.5352(4) 0.0952(2) 0.180(2) Uani 1 1 d . . .
C15 C 0.3843(4) 0.2965(3) 0.49693(14) 0.0601(9) Uani 1 1 d . . .
H15 H 0.3070 0.2844 0.4921 0.090 Uiso 1 1 calc R . .
H15A H 0.3853 0.3554 0.5197 0.090 Uiso 1 1 calc R . .
H15B H 0.4180 0.2369 0.5163 0.090 Uiso 1 1 calc R . .
F14 F 0.9058(4) 0.1336(5) -0.0397(2) 0.197(3) Uani 1 1 d . . .
C17 C 0.2068(4) 0.2517(3) 0.03157(18) 0.0727(11) Uani 1 1 d . . .
H17B H 0.2258 0.1827 0.0195 0.109 Uiso 1 1 calc R . .
H17 H 0.1729 0.2919 0.0015 0.109 Uiso 1 1 calc R . .
H17A H 0.1538 0.2496 0.0663 0.109 Uiso 1 1 calc R . .
C40 C 0.1617(3) 0.0672(3) 0.57042(19) 0.0659(10) Uani 1 1 d . . .
C30 C 0.0617(4) 0.0805(3) 0.1740(2) 0.0728(11) Uani 1 1 d . . .
F18 F 0.6812(5) -0.1624(4) 0.1421(2) 0.197(3) Uani 1 1 d . . .
C16 C 0.5789(3) 0.3116(3) 0.44259(16) 0.0610(9) Uani 1 1 d . . .
H16 H 0.6031 0.2430 0.4557 0.092 Uiso 1 1 calc R . .
H16A H 0.5945 0.3599 0.4697 0.092 Uiso 1 1 calc R . .
H16B H 0.6196 0.3286 0.4052 0.092 Uiso 1 1 calc R . .
C46 C 0.3848(4) 0.7217(3) 0.18022(17) 0.0647(9) Uani 1 1 d . . .
C21 C -0.1010(4) 0.5942(4) 0.1379(2) 0.0792(12) Uani 1 1 d . . .
C19 C 0.1805(4) 0.4606(3) 0.07015(16) 0.0687(10) Uani 1 1 d . . .
H19 H 0.1170 0.4194 0.0834 0.103 Uiso 1 1 calc R . .
H19A H 0.1795 0.4805 0.0298 0.103 Uiso 1 1 calc R . .
H19B H 0.1753 0.5214 0.0920 0.103 Uiso 1 1 calc R . .
C20 C 0.3894(4) 0.4698(3) 0.07251(17) 0.0643(9) Uani 1 1 d . . .
H20 H 0.3751 0.5202 0.1014 0.096 Uiso 1 1 calc R . .
H20A H 0.3967 0.5041 0.0346 0.096 Uiso 1 1 calc R . .
H20B H 0.4586 0.4296 0.0779 0.096 Uiso 1 1 calc R . .
F36 F 0.6734(7) 0.7048(5) 0.36533(18) 0.216(3) Uani 1 1 d . . .
C35 C 0.7185(4) -0.0745(4) 0.1270(2) 0.0775(12) Uani 1 1 d . . .
C26 C 0.1178(4) 0.1507(3) 0.3764(2) 0.0733(11) Uani 1 1 d . . .
C43 C 0.7368(4) 0.2688(3) 0.19661(17) 0.0654(9) Uani 1 1 d . . .
H43 H 0.7856 0.2138 0.1838 0.078 Uiso 1 1 calc R . .
C18 C 0.3965(4) 0.3129(3) -0.01161(15) 0.0724(11) Uani 1 1 d . . .
H18 H 0.4686 0.3321 -0.0022 0.109 Uiso 1 1 calc R . .
H18A H 0.3661 0.3657 -0.0371 0.109 Uiso 1 1 calc R . .
H18B H 0.4066 0.2487 -0.0304 0.109 Uiso 1 1 calc R . .
C25 C 0.1062(5) 0.6638(3) 0.3045(2) 0.0810(13) Uani 1 1 d . . .
C13 C 0.2826(4) 0.4431(4) 0.41558(19) 0.0738(11) Uani 1 1 d . . .
H13 H 0.2599 0.4922 0.3860 0.111 Uiso 1 1 calc R . .
H13A H 0.2679 0.4732 0.4526 0.111 Uiso 1 1 calc R . .
H13B H 0.2401 0.3825 0.4163 0.111 Uiso 1 1 calc R . .
C23 C 0.0127(4) 0.6173(3) 0.2189(2) 0.0691(10) Uani 1 1 d . . .
H23 H 0.0025 0.6879 0.2101 0.083 Uiso 1 1 calc R . .
C41 C 0.7613(4) 0.1988(4) 0.29629(18) 0.0722(11) Uani 1 1 d . . .
C33 C 0.7530(4) 0.0289(3) 0.03376(19) 0.0679(10) Uani 1 1 d . . .
H33 H 0.8268 0.0345 0.0425 0.081 Uiso 1 1 calc R . .
C31 C 0.8045(5) 0.1485(4) -0.0526(2) 0.0809(12) Uani 1 1 d . . .
C50 C 0.6793(5) 0.7316(4) 0.3136(2) 0.0796(12) Uani 1 1 d . . .
C45 C 0.7238(5) 0.3168(5) 0.09220(19) 0.0867(14) Uani 1 1 d . . .
F35 F 0.7782(4) 0.7386(6) 0.2936(3) 0.220(3) Uani 1 1 d . . .
F34 F 0.6400(6) 0.8276(3) 0.3139(3) 0.205(3) Uani 1 1 d . . .
F16 F 0.6874(7) -0.0181(6) 0.16788(19) 0.258(5) Uani 1 1 d . . .
C51 C -0.0554(7) 0.4336(8) 0.4192(3) 0.145(3) Uani 1 1 d . . .
H51 H -0.0104 0.4914 0.4244 0.174 Uiso 1 1 calc R . .
H51A H -0.0084 0.3880 0.3934 0.174 Uiso 1 1 calc R . .


_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
Cu3 O11 1.920(2) . ?
Cu3 O11 1.920(2) 2_656 ?
Cu3 O12 1.925(2) . ?
Cu3 O12 1.925(2) 2_656 ?
Cu1 O6 1.920(2) . ?
Cu1 O8 1.937(2) . ?
Cu1 O5 1.943(2) . ?
Cu1 O7 1.944(2) . ?
Cu1 O1 2.263(2) . ?
Cu4 O13 1.911(2) . ?
Cu4 O16 1.918(2) . ?
Cu4 O15 1.960(2) . ?
Cu4 O4 2.032(2) . ?
Cu4 O14 2.091(3) . ?
Cu2 O10 1.923(2) 2_655 ?
Cu2 O10 1.923(2) . ?
Cu2 O9 1.927(3) 2_655 ?
Cu2 O9 1.927(3) . ?
O4 N4 1.292(3) . ?
O1 N1 1.289(3) . ?
O3 N3 1.277(3) . ?
O11 C37 1.251(4) . ?
O12 C39 1.248(4) . ?
O7 C27 1.257(4) . ?
N3 C7 1.352(3) . ?
N3 C10 1.503(4) . ?
O8 C29 1.257(4) . ?
O13 C47 1.254(4) . ?
O10 C34 1.247(5) . ?
O6 C24 1.255(4) . ?
O14 C49 1.247(5) . ?
N4 C7 1.344(3) . ?
N4 C9 1.494(3) . ?
O5 C22 1.255(4) . ?
N1 C8 1.338(4) . ?
N1 C12 1.505(4) . ?
O16 C42 1.256(4) . ?
O2 N2 1.275(3) . ?
O9 C32 1.246(5) . ?
O15 C44 1.241(4) . ?
N2 C8 1.357(3) . ?
N2 C11 1.506(4) . ?
F33 C46 1.317(5) . ?
F26 C41 1.319(5) . ?
F15 C31 1.313(6) . ?
F11 C30 1.330(5) . ?
F20 C36 1.307(5) . ?
F19 C36 1.312(5) . ?
F28 C41 1.303(5) . ?
F31 C46 1.315(5) . ?
C7 C6 1.463(4) . ?
F13 C31 1.329(6) . ?
F32 C46 1.306(5) . ?
F6 C25 1.320(6) . ?
F22 C40 1.322(5) . ?
F21 C36 1.305(5) . ?
C1 C6 1.390(4) . ?
C1 C2 1.395(4) . ?
C1 H1 0.9300 . ?
Cl1 C51 1.701(8) . ?
Cl2 C51 1.635(9) . ?
C6 C5 1.400(4) . ?
C2 C3 1.394(4) . ?
C2 C8 1.462(4) . ?
C10 C15 1.514(4) . ?
C10 C16 1.522(5) . ?
C10 C9 1.552(4) . ?
F12 C30 1.304(6) . ?
F10 C30 1.292(5) . ?
F8 C26 1.290(5) . ?
F7 C26 1.309(6) . ?
F4 C25 1.306(6) . ?
F23 C40 1.273(5) . ?
F5 C25 1.277(6) . ?
C39 C38 1.383(5) . ?
C39 C40 1.532(5) . ?
F25 C41 1.311(6) . ?
F27 C45 1.288(6) . ?
C12 C19 1.510(5) . ?
C12 C20 1.529(5) . ?
C12 C11 1.546(4) . ?
C27 C28 1.377(5) . ?
C27 C26 1.521(5) . ?
C47 C48 1.371(5) . ?
C47 C46 1.530(5) . ?
C37 C38 1.374(5) . ?
C37 C36 1.524(4) . ?
C9 C14 1.513(5) . ?
C9 C13 1.517(5) . ?
C11 C18 1.511(5) . ?
C11 C17 1.528(5) . ?
C5 C4 1.381(5) . ?
C5 H5 0.9300 . ?
F9 C26 1.294(6) . ?
C38 H38 0.9300 . ?
C49 C48 1.373(6) . ?
C49 C50 1.528(5) . ?
C42 C43 1.369(5) . ?
C42 C41 1.524(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C29 C28 1.372(5) . ?
C29 C30 1.538(5) . ?
C44 C43 1.382(5) . ?
C44 C45 1.528(5) . ?
F30 C45 1.317(7) . ?
F29 C45 1.270(6) . ?
F3 C21 1.257(6) . ?
F17 C35 1.280(6) . ?
C34 C33 1.382(6) . ?
C34 C35 1.515(6) . ?
C28 H28 0.9300 . ?
C32 C33 1.375(6) . ?
C32 C31 1.541(6) . ?
F2 C21 1.280(6) . ?
C22 C23 1.376(6) . ?
C22 C21 1.528(6) . ?
C4 H4 0.9300 . ?
C24 C23 1.372(6) . ?
C24 C25 1.539(6) . ?
C48 H48 0.9300 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
F24 C40 1.273(5) . ?
F1 C21 1.290(6) . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
F14 C31 1.273(6) . ?
C17 H17B 0.9600 . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
F18 C35 1.265(6) . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
F36 C50 1.226(6) . ?
C35 F16 1.242(7) . ?
C43 H43 0.9300 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C13 H13 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C50 F35 1.212(7) . ?
C50 F34 1.303(7) . ?
C51 H51 0.9700 . ?
C51 H51A 0.9700 . ?

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
O11 Cu3 O11 180.00(12) . 2_656 ?
O11 Cu3 O12 92.47(10) . . ?
O11 Cu3 O12 87.53(10) 2_656 . ?
O11 Cu3 O12 87.53(10) . 2_656 ?
O11 Cu3 O12 92.47(10) 2_656 2_656 ?
O12 Cu3 O12 180.0 . 2_656 ?
O6 Cu1 O8 177.73(12) . . ?
O6 Cu1 O5 92.76(11) . . ?
O8 Cu1 O5 88.96(11) . . ?
O6 Cu1 O7 86.96(10) . . ?
O8 Cu1 O7 92.09(11) . . ?
O5 Cu1 O7 155.39(12) . . ?
O6 Cu1 O1 88.92(10) . . ?
O8 Cu1 O1 89.49(10) . . ?
O5 Cu1 O1 94.25(10) . . ?
O7 Cu1 O1 110.34(10) . . ?
O13 Cu4 O16 175.53(13) . . ?
O13 Cu4 O15 87.60(11) . . ?
O16 Cu4 O15 92.35(11) . . ?
O13 Cu4 O4 86.08(10) . . ?
O16 Cu4 O4 90.86(10) . . ?
O15 Cu4 O4 135.86(11) . . ?
O13 Cu4 O14 91.40(11) . . ?
O16 Cu4 O14 92.47(11) . . ?
O15 Cu4 O14 120.54(12) . . ?
O4 Cu4 O14 103.26(10) . . ?
O10 Cu2 O10 180.0 2_655 . ?
O10 Cu2 O9 92.45(11) 2_655 2_655 ?
O10 Cu2 O9 87.54(11) . 2_655 ?
O10 Cu2 O9 87.54(11) 2_655 . ?
O10 Cu2 O9 92.46(11) . . ?
O9 Cu2 O9 180.0 2_655 . ?
N4 O4 Cu4 121.48(17) . . ?
N1 O1 Cu1 126.81(18) . . ?
C37 O11 Cu3 125.1(2) . . ?
C39 O12 Cu3 124.8(2) . . ?
C27 O7 Cu1 124.9(2) . . ?
O3 N3 C7 126.0(2) . . ?
O3 N3 C10 121.1(2) . . ?
C7 N3 C10 112.7(2) . . ?
C29 O8 Cu1 124.9(2) . . ?
C47 O13 Cu4 125.1(2) . . ?
C34 O10 Cu2 125.2(2) . . ?
C24 O6 Cu1 124.3(2) . . ?
C49 O14 Cu4 121.3(2) . . ?
O4 N4 C7 126.9(2) . . ?
O4 N4 C9 119.5(2) . . ?
C7 N4 C9 113.1(2) . . ?
C22 O5 Cu1 123.5(2) . . ?
O1 N1 C8 126.7(2) . . ?
O1 N1 C12 120.4(2) . . ?
C8 N1 C12 112.4(2) . . ?
C42 O16 Cu4 125.0(2) . . ?
C32 O9 Cu2 124.8(2) . . ?
C44 O15 Cu4 124.4(2) . . ?
O2 N2 C8 125.8(3) . . ?
O2 N2 C11 122.0(2) . . ?
C8 N2 C11 112.1(2) . . ?
N4 C7 N3 107.2(2) . . ?
N4 C7 C6 125.8(2) . . ?
N3 C7 C6 127.0(2) . . ?
C6 C1 C2 121.3(2) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 120.0(2) . . ?
C5 C6 C7 121.0(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C8 121.9(2) . . ?
C1 C2 C8 119.0(2) . . ?
N3 C10 C15 109.9(2) . . ?
N3 C10 C16 105.9(3) . . ?
C15 C10 C16 110.9(3) . . ?
N3 C10 C9 100.4(2) . . ?
C15 C10 C9 114.9(3) . . ?
C16 C10 C9 113.8(3) . . ?
N1 C8 N2 107.9(2) . . ?
N1 C8 C2 126.2(2) . . ?
N2 C8 C2 125.8(3) . . ?
O12 C39 C38 128.0(3) . . ?
O12 C39 C40 113.0(3) . . ?
C38 C39 C40 119.0(3) . . ?
N1 C12 C19 110.0(3) . . ?
N1 C12 C20 105.5(3) . . ?
C19 C12 C20 110.2(3) . . ?
N1 C12 C11 100.2(2) . . ?
C19 C12 C11 116.0(3) . . ?
C20 C12 C11 114.0(3) . . ?
O7 C27 C28 127.9(3) . . ?
O7 C27 C26 113.7(4) . . ?
C28 C27 C26 118.4(3) . . ?
O13 C47 C48 129.4(3) . . ?
O13 C47 C46 112.2(3) . . ?
C48 C47 C46 118.3(3) . . ?
O11 C37 C38 128.1(3) . . ?
O11 C37 C36 113.0(3) . . ?
C38 C37 C36 119.0(3) . . ?
N4 C9 C14 109.6(3) . . ?
N4 C9 C13 105.8(3) . . ?
C14 C9 C13 110.6(3) . . ?
N4 C9 C10 100.1(2) . . ?
C14 C9 C10 114.6(3) . . ?
C13 C9 C10 115.0(3) . . ?
N2 C11 C18 110.0(3) . . ?
N2 C11 C17 106.1(3) . . ?
C18 C11 C17 110.9(3) . . ?
N2 C11 C12 100.5(2) . . ?
C18 C11 C12 115.3(3) . . ?
C17 C11 C12 113.2(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
F21 C36 F20 107.4(4) . . ?
F21 C36 F19 108.4(4) . . ?
F20 C36 F19 105.2(3) . . ?
F21 C36 C37 110.7(3) . . ?
F20 C36 C37 114.0(4) . . ?
F19 C36 C37 110.9(3) . . ?
C37 C38 C39 121.2(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
O14 C49 C48 128.4(3) . . ?
O14 C49 C50 113.4(4) . . ?
C48 C49 C50 118.2(4) . . ?
O16 C42 C43 128.4(3) . . ?
O16 C42 C41 113.5(3) . . ?
C43 C42 C41 118.0(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O8 C29 C28 128.3(3) . . ?
O8 C29 C30 112.8(3) . . ?
C28 C29 C30 118.9(3) . . ?
O15 C44 C43 128.1(3) . . ?
O15 C44 C45 114.1(3) . . ?
C43 C44 C45 117.7(4) . . ?
O10 C34 C33 127.9(4) . . ?
O10 C34 C35 114.3(4) . . ?
C33 C34 C35 117.9(4) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
O9 C32 C33 128.5(4) . . ?
O9 C32 C31 113.5(4) . . ?
C33 C32 C31 117.9(4) . . ?
O5 C22 C23 127.9(4) . . ?
O5 C22 C21 114.1(4) . . ?
C23 C22 C21 118.0(3) . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
O6 C24 C23 127.8(3) . . ?
O6 C24 C25 112.4(4) . . ?
C23 C24 C25 119.7(4) . . ?
C47 C48 C49 123.0(3) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 H48 118.5 . . ?
C9 C14 H14 109.5 . . ?
C9 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C15 H15 109.5 . . ?
C10 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17 109.5 . . ?
H17B C17 H17 109.5 . . ?
C11 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
F24 C40 F23 108.8(5) . . ?
F24 C40 F22 105.0(4) . . ?
F23 C40 F22 105.2(4) . . ?
F24 C40 C39 111.3(4) . . ?
F23 C40 C39 113.1(3) . . ?
F22 C40 C39 112.9(3) . . ?
F10 C30 F12 108.5(4) . . ?
F10 C30 F11 107.6(4) . . ?
F12 C30 F11 105.8(4) . . ?
F10 C30 C29 113.3(4) . . ?
F12 C30 C29 112.6(3) . . ?
F11 C30 C29 108.6(3) . . ?
C10 C16 H16 109.5 . . ?
C10 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
F32 C46 F31 109.3(4) . . ?
F32 C46 F33 106.7(4) . . ?
F31 C46 F33 104.9(4) . . ?
F32 C46 C47 113.3(3) . . ?
F31 C46 C47 109.8(3) . . ?
F33 C46 C47 112.4(3) . . ?
F3 C21 F2 108.7(5) . . ?
F3 C21 F1 105.3(5) . . ?
F2 C21 F1 103.0(6) . . ?
F3 C21 C22 112.6(4) . . ?
F2 C21 C22 113.0(4) . . ?
F1 C21 C22 113.6(4) . . ?
C12 C19 H19 109.5 . . ?
C12 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C20 H20 109.5 . . ?
C12 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
F16 C35 F18 106.8(6) . . ?
F16 C35 F17 104.3(6) . . ?
F18 C35 F17 105.0(5) . . ?
F16 C35 C34 111.7(4) . . ?
F18 C35 C34 112.8(4) . . ?
F17 C35 C34 115.5(4) . . ?
F8 C26 F9 110.0(4) . . ?
F8 C26 F7 106.1(5) . . ?
F9 C26 F7 104.2(4) . . ?
F8 C26 C27 112.9(3) . . ?
F9 C26 C27 113.0(4) . . ?
F7 C26 C27 110.1(3) . . ?
C42 C43 C44 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C11 C18 H18 109.5 . . ?
C11 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
F5 C25 F4 109.7(5) . . ?
F5 C25 F6 106.8(5) . . ?
F4 C25 F6 105.5(4) . . ?
F5 C25 C24 111.1(4) . . ?
F4 C25 C24 112.7(4) . . ?
F6 C25 C24 110.7(4) . . ?
C9 C13 H13 109.5 . . ?
C9 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
F28 C41 F25 105.0(4) . . ?
F28 C41 F26 108.6(4) . . ?
F25 C41 F26 106.6(4) . . ?
F28 C41 C42 113.9(3) . . ?
F25 C41 C42 110.6(4) . . ?
F26 C41 C42 111.7(3) . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
F14 C31 F15 108.8(5) . . ?
F14 C31 F13 108.4(5) . . ?
F15 C31 F13 103.9(4) . . ?
F14 C31 C32 113.1(4) . . ?
F15 C31 C32 112.4(4) . . ?
F13 C31 C32 109.9(4) . . ?
F35 C50 F36 109.8(6) . . ?
F35 C50 F34 102.8(6) . . ?
F36 C50 F34 103.1(6) . . ?
F35 C50 C49 113.6(4) . . ?
F36 C50 C49 113.1(4) . . ?
F34 C50 C49 113.4(5) . . ?
F29 C45 F27 108.8(5) . . ?
F29 C45 F30 108.0(5) . . ?
F27 C45 F30 104.1(5) . . ?
F29 C45 C44 113.3(4) . . ?
F27 C45 C44 112.8(4) . . ?
F30 C45 C44 109.3(4) . . ?
Cl2 C51 Cl1 116.6(5) . . ?
Cl2 C51 H51 108.1 . . ?
Cl1 C51 H51 108.1 . . ?
Cl2 C51 H51A 108.1 . . ?
Cl1 C51 H51A 108.1 . . ?
H51 C51 H51A 107.3 . . ?

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
O13 Cu4 O4 N4 -175.93(19) . . . . ?
O16 Cu4 O4 N4 7.3(2) . . . . ?
O15 Cu4 O4 N4 101.6(2) . . . . ?
O14 Cu4 O4 N4 -85.42(19) . . . . ?
O6 Cu1 O1 N1 -178.0(2) . . . . ?
O8 Cu1 O1 N1 3.6(2) . . . . ?
O5 Cu1 O1 N1 -85.3(2) . . . . ?
O7 Cu1 O1 N1 95.6(2) . . . . ?
O11 Cu3 O11 C37 72(15) 2_656 . . . ?
O12 Cu3 O11 C37 5.4(3) . . . . ?
O12 Cu3 O11 C37 -174.6(3) 2_656 . . . ?
O11 Cu3 O12 C39 -6.6(3) . . . . ?
O11 Cu3 O12 C39 173.4(3) 2_656 . . . ?
O12 Cu3 O12 C39 31(4) 2_656 . . . ?
O6 Cu1 O7 C27 -179.0(3) . . . . ?
O8 Cu1 O7 C27 -1.0(3) . . . . ?
O5 Cu1 O7 C27 91.1(4) . . . . ?
O1 Cu1 O7 C27 -91.2(3) . . . . ?
O6 Cu1 O8 C29 62(3) . . . . ?
O5 Cu1 O8 C29 -158.5(3) . . . . ?
O7 Cu1 O8 C29 -3.1(3) . . . . ?
O1 Cu1 O8 C29 107.3(3) . . . . ?
O16 Cu4 O13 C47 138.9(13) . . . . ?
O15 Cu4 O13 C47 -131.7(3) . . . . ?
O4 Cu4 O13 C47 92.0(3) . . . . ?
O14 Cu4 O13 C47 -11.2(3) . . . . ?
O10 Cu2 O10 C34 -136(6) 2_655 . . . ?
O9 Cu2 O10 C34 179.4(3) 2_655 . . . ?
O9 Cu2 O10 C34 -0.6(3) . . . . ?
O8 Cu1 O6 C24 127(3) . . . . ?
O5 Cu1 O6 C24 -12.2(3) . . . . ?
O7 Cu1 O6 C24 -167.6(3) . . . . ?
O1 Cu1 O6 C24 82.0(3) . . . . ?
O13 Cu4 O14 C49 10.5(3) . . . . ?
O16 Cu4 O14 C49 -167.3(3) . . . . ?
O15 Cu4 O14 C49 98.5(3) . . . . ?
O4 Cu4 O14 C49 -75.8(3) . . . . ?
Cu4 O4 N4 C7 -76.2(3) . . . . ?
Cu4 O4 N4 C9 112.1(2) . . . . ?
O6 Cu1 O5 C22 11.9(3) . . . . ?
O8 Cu1 O5 C22 -166.7(3) . . . . ?
O7 Cu1 O5 C22 100.6(4) . . . . ?
O1 Cu1 O5 C22 -77.2(3) . . . . ?
Cu1 O1 N1 C8 -77.5(3) . . . . ?
Cu1 O1 N1 C12 112.1(3) . . . . ?
O13 Cu4 O16 C42 88.3(14) . . . . ?
O15 Cu4 O16 C42 -0.9(3) . . . . ?
O4 Cu4 O16 C42 135.1(3) . . . . ?
O14 Cu4 O16 C42 -121.6(3) . . . . ?
O10 Cu2 O9 C32 -178.1(3) 2_655 . . . ?
O10 Cu2 O9 C32 1.9(3) . . . . ?
O9 Cu2 O9 C32 150(5) 2_655 . . . ?
O13 Cu4 O15 C44 -175.5(4) . . . . ?
O16 Cu4 O15 C44 0.1(4) . . . . ?
O4 Cu4 O15 C44 -93.6(4) . . . . ?
O14 Cu4 O15 C44 94.3(4) . . . . ?
O4 N4 C7 N3 176.2(3) . . . . ?
C9 N4 C7 N3 -11.6(3) . . . . ?
O4 N4 C7 C6 -4.3(5) . . . . ?
C9 N4 C7 C6 167.8(3) . . . . ?
O3 N3 C7 N4 179.2(3) . . . . ?
C10 N3 C7 N4 -6.3(3) . . . . ?
O3 N3 C7 C6 -0.3(5) . . . . ?
C10 N3 C7 C6 174.3(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 179.8(3) . . . . ?
N4 C7 C6 C1 -15.4(4) . . . . ?
N3 C7 C6 C1 164.0(3) . . . . ?
N4 C7 C6 C5 165.5(3) . . . . ?
N3 C7 C6 C5 -15.2(5) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C1 C2 C8 -177.6(3) . . . . ?
O3 N3 C10 C15 -43.7(4) . . . . ?
C7 N3 C10 C15 141.4(3) . . . . ?
O3 N3 C10 C16 76.1(3) . . . . ?
C7 N3 C10 C16 -98.7(3) . . . . ?
O3 N3 C10 C9 -165.2(3) . . . . ?
C7 N3 C10 C9 19.9(3) . . . . ?
O1 N1 C8 N2 176.7(3) . . . . ?
C12 N1 C8 N2 -12.2(3) . . . . ?
O1 N1 C8 C2 -6.5(5) . . . . ?
C12 N1 C8 C2 164.6(3) . . . . ?
O2 N2 C8 N1 178.5(3) . . . . ?
C11 N2 C8 N1 -5.9(3) . . . . ?
O2 N2 C8 C2 1.6(5) . . . . ?
C11 N2 C8 C2 177.2(3) . . . . ?
C3 C2 C8 N1 160.2(3) . . . . ?
C1 C2 C8 N1 -21.5(4) . . . . ?
C3 C2 C8 N2 -23.5(5) . . . . ?
C1 C2 C8 N2 154.7(3) . . . . ?
Cu3 O12 C39 C38 6.1(5) . . . . ?
Cu3 O12 C39 C40 -172.8(2) . . . . ?
O1 N1 C12 C19 -41.6(4) . . . . ?
C8 N1 C12 C19 146.7(3) . . . . ?
O1 N1 C12 C20 77.1(3) . . . . ?
C8 N1 C12 C20 -94.5(3) . . . . ?
O1 N1 C12 C11 -164.3(3) . . . . ?
C8 N1 C12 C11 24.0(3) . . . . ?
Cu1 O7 C27 C28 5.4(5) . . . . ?
Cu1 O7 C27 C26 -172.0(2) . . . . ?
Cu4 O13 C47 C48 6.1(6) . . . . ?
Cu4 O13 C47 C46 -176.4(2) . . . . ?
Cu3 O11 C37 C38 -3.5(5) . . . . ?
Cu3 O11 C37 C36 176.4(2) . . . . ?
O4 N4 C9 C14 -43.1(4) . . . . ?
C7 N4 C9 C14 144.1(3) . . . . ?
O4 N4 C9 C13 76.2(3) . . . . ?
C7 N4 C9 C13 -96.6(3) . . . . ?
O4 N4 C9 C10 -164.0(2) . . . . ?
C7 N4 C9 C10 23.2(3) . . . . ?
N3 C10 C9 N4 -23.5(3) . . . . ?
C15 C10 C9 N4 -141.3(3) . . . . ?
C16 C10 C9 N4 89.2(3) . . . . ?
N3 C10 C9 C14 -140.7(3) . . . . ?
C15 C10 C9 C14 101.5(3) . . . . ?
C16 C10 C9 C14 -28.0(4) . . . . ?
N3 C10 C9 C13 89.4(3) . . . . ?
C15 C10 C9 C13 -28.4(4) . . . . ?
C16 C10 C9 C13 -157.9(3) . . . . ?
O2 N2 C11 C18 -42.1(4) . . . . ?
C8 N2 C11 C18 142.2(3) . . . . ?
O2 N2 C11 C17 77.9(4) . . . . ?
C8 N2 C11 C17 -97.9(3) . . . . ?
O2 N2 C11 C12 -164.0(3) . . . . ?
C8 N2 C11 C12 20.2(3) . . . . ?
N1 C12 C11 N2 -24.2(3) . . . . ?
C19 C12 C11 N2 -142.5(3) . . . . ?
C20 C12 C11 N2 88.0(3) . . . . ?
N1 C12 C11 C18 -142.3(3) . . . . ?
C19 C12 C11 C18 99.4(4) . . . . ?
C20 C12 C11 C18 -30.2(4) . . . . ?
N1 C12 C11 C17 88.6(3) . . . . ?
C19 C12 C11 C17 -29.7(4) . . . . ?
C20 C12 C11 C17 -159.3(3) . . . . ?
C1 C6 C5 C4 0.2(5) . . . . ?
C7 C6 C5 C4 179.3(3) . . . . ?
O11 C37 C36 F21 60.5(5) . . . . ?
C38 C37 C36 F21 -119.6(4) . . . . ?
O11 C37 C36 F20 -178.3(3) . . . . ?
C38 C37 C36 F20 1.6(5) . . . . ?
O11 C37 C36 F19 -59.8(4) . . . . ?
C38 C37 C36 F19 120.1(4) . . . . ?
O11 C37 C38 C39 0.5(5) . . . . ?
C36 C37 C38 C39 -179.4(3) . . . . ?
O12 C39 C38 C37 -1.9(6) . . . . ?
C40 C39 C38 C37 176.9(3) . . . . ?
Cu4 O14 C49 C48 -4.4(5) . . . . ?
Cu4 O14 C49 C50 176.0(3) . . . . ?
Cu4 O16 C42 C43 1.5(6) . . . . ?
Cu4 O16 C42 C41 -178.7(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C8 C2 C3 C4 178.9(3) . . . . ?
Cu1 O8 C29 C28 3.4(6) . . . . ?
Cu1 O8 C29 C30 -177.1(3) . . . . ?
Cu4 O15 C44 C43 0.4(7) . . . . ?
Cu4 O15 C44 C45 177.8(3) . . . . ?
Cu2 O10 C34 C33 -2.3(5) . . . . ?
Cu2 O10 C34 C35 177.1(3) . . . . ?
O8 C29 C28 C27 1.0(6) . . . . ?
C30 C29 C28 C27 -178.5(3) . . . . ?
O7 C27 C28 C29 -6.0(6) . . . . ?
C26 C27 C28 C29 171.3(3) . . . . ?
Cu2 O9 C32 C33 -0.5(6) . . . . ?
Cu2 O9 C32 C31 -179.0(3) . . . . ?
Cu1 O5 C22 C23 -6.3(6) . . . . ?
Cu1 O5 C22 C21 174.5(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C6 C5 C4 C3 1.1(6) . . . . ?
Cu1 O6 C24 C23 7.0(6) . . . . ?
Cu1 O6 C24 C25 -175.5(3) . . . . ?
O13 C47 C48 C49 4.8(7) . . . . ?
C46 C47 C48 C49 -172.5(4) . . . . ?
O14 C49 C48 C47 -5.1(7) . . . . ?
C50 C49 C48 C47 174.4(4) . . . . ?
O12 C39 C40 F24 -78.2(5) . . . . ?
C38 C39 C40 F24 102.9(5) . . . . ?
O12 C39 C40 F23 44.6(5) . . . . ?
C38 C39 C40 F23 -134.4(4) . . . . ?
O12 C39 C40 F22 164.0(3) . . . . ?
C38 C39 C40 F22 -15.0(5) . . . . ?
O8 C29 C30 F10 -162.1(4) . . . . ?
C28 C29 C30 F10 17.5(6) . . . . ?
O8 C29 C30 F12 -38.4(5) . . . . ?
C28 C29 C30 F12 141.1(4) . . . . ?
O8 C29 C30 F11 78.4(5) . . . . ?
C28 C29 C30 F11 -102.0(4) . . . . ?
O13 C47 C46 F32 164.2(4) . . . . ?
C48 C47 C46 F32 -18.0(6) . . . . ?
O13 C47 C46 F31 -73.2(4) . . . . ?
C48 C47 C46 F31 104.6(4) . . . . ?
O13 C47 C46 F33 43.2(4) . . . . ?
C48 C47 C46 F33 -139.0(4) . . . . ?
O5 C22 C21 F3 92.1(6) . . . . ?
C23 C22 C21 F3 -87.2(6) . . . . ?
O5 C22 C21 F2 -144.3(5) . . . . ?
C23 C22 C21 F2 36.4(7) . . . . ?
O5 C22 C21 F1 -27.4(7) . . . . ?
C23 C22 C21 F1 153.3(5) . . . . ?
O10 C34 C35 F16 -84.6(7) . . . . ?
C33 C34 C35 F16 94.9(7) . . . . ?
O10 C34 C35 F18 35.8(7) . . . . ?
C33 C34 C35 F18 -144.8(5) . . . . ?
O10 C34 C35 F17 156.5(5) . . . . ?
C33 C34 C35 F17 -24.1(6) . . . . ?
O7 C27 C26 F8 -39.2(5) . . . . ?
C28 C27 C26 F8 143.1(4) . . . . ?
O7 C27 C26 F9 -164.8(4) . . . . ?
C28 C27 C26 F9 17.5(6) . . . . ?
O7 C27 C26 F7 79.2(4) . . . . ?
C28 C27 C26 F7 -98.5(5) . . . . ?
O16 C42 C43 C44 -0.9(7) . . . . ?
C41 C42 C43 C44 179.3(4) . . . . ?
O15 C44 C43 C42 -0.1(7) . . . . ?
C45 C44 C43 C42 -177.4(4) . . . . ?
O6 C24 C25 F5 -62.5(6) . . . . ?
C23 C24 C25 F5 115.2(5) . . . . ?
O6 C24 C25 F4 173.8(4) . . . . ?
C23 C24 C25 F4 -8.5(7) . . . . ?
O6 C24 C25 F6 56.0(5) . . . . ?
C23 C24 C25 F6 -126.3(5) . . . . ?
O6 C24 C23 C22 3.4(7) . . . . ?
C25 C24 C23 C22 -173.9(4) . . . . ?
O5 C22 C23 C24 -3.7(7) . . . . ?
C21 C22 C23 C24 175.5(4) . . . . ?
O16 C42 C41 F28 170.5(4) . . . . ?
C43 C42 C41 F28 -9.7(6) . . . . ?
O16 C42 C41 F25 -71.5(5) . . . . ?
C43 C42 C41 F25 108.3(5) . . . . ?
O16 C42 C41 F26 47.0(5) . . . . ?
C43 C42 C41 F26 -133.2(4) . . . . ?
O9 C32 C33 C34 -2.8(7) . . . . ?
C31 C32 C33 C34 175.6(4) . . . . ?
O10 C34 C33 C32 4.3(7) . . . . ?
C35 C34 C33 C32 -175.0(4) . . . . ?
O9 C32 C31 F14 -166.3(5) . . . . ?
C33 C32 C31 F14 15.1(7) . . . . ?
O9 C32 C31 F15 -42.6(6) . . . . ?
C33 C32 C31 F15 138.8(4) . . . . ?
O9 C32 C31 F13 72.6(5) . . . . ?
C33 C32 C31 F13 -106.1(5) . . . . ?
O14 C49 C50 F35 65.8(7) . . . . ?
C48 C49 C50 F35 -113.8(7) . . . . ?
O14 C49 C50 F36 -60.2(7) . . . . ?
C48 C49 C50 F36 120.2(6) . . . . ?
O14 C49 C50 F34 -177.3(5) . . . . ?
C48 C49 C50 F34 3.1(7) . . . . ?
O15 C44 C45 F29 151.1(5) . . . . ?
C43 C44 C45 F29 -31.2(8) . . . . ?
O15 C44 C45 F27 26.9(7) . . . . ?
C43 C44 C45 F27 -155.4(5) . . . . ?
O15 C44 C45 F30 -88.4(5) . . . . ?
C43 C44 C45 F30 89.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_B296K
_database_code_depnum_ccdc_archive 'CCDC 1560330'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.9361(6)
_cell_length_b                   16.4219(6)
_cell_length_c                   16.4923(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9690(10)
_cell_angle_gamma                90.00
_cell_volume                     3737.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.67

_exptl_crystal_description       cuboid
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59216
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         28.32
_reflns_number_total             9286
_reflns_number_gt                6449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1122P)²+4.6103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9286
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2041
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 1.0000 0.5000 0.04542(18) Uani 1 2 d S . .
C5 C 0.1512(3) 0.76332(19) 0.6139(2) 0.0462(7) Uani 1 1 d . . .
C16 C 0.4009(17) 0.4047(5) 0.7462(7) 0.203(7) Uani 1 1 d . . .
C20 C 0.4121(4) 0.7722(4) 0.5407(4) 0.101(2) Uani 1 1 d . E .
C25 C 0.0786(3) 0.9837(3) 0.3514(2) 0.0613(10) Uani 1 1 d . C .
C18 C 0.5030(3) 0.7481(3) 0.6712(3) 0.0733(12) Uani 1 1 d . B .
O3 O 0.3563(3) 0.5451(2) 0.5190(2) 0.0853(10) Uani 1 1 d . . .
O6 O 0.3599(3) 0.7102(3) 0.5354(3) 0.1225(18) Uani 1 1 d . . .
C8 C 0.0981(5) 0.7540(3) 0.4205(3) 0.0912(16) Uani 1 1 d . . .
H8 H 0.0867 0.8102 0.4062 0.137 Uiso 1 1 calc R . .
H8A H 0.0743 0.7202 0.3746 0.137 Uiso 1 1 calc R . .
H8B H 0.1663 0.7451 0.4353 0.137 Uiso 1 1 calc R . .
C9 C -0.0630(4) 0.7402(3) 0.4686(4) 0.0960(18) Uani 1 1 d . . .
H9 H -0.0942 0.7376 0.5170 0.144 Uiso 1 1 calc R . .
H9A H -0.0858 0.6964 0.4325 0.144 Uiso 1 1 calc R . .
H9B H -0.0779 0.7912 0.4414 0.144 Uiso 1 1 calc R . .
C6 C 0.0458(3) 0.7328(2) 0.4923(2) 0.0619(10) Uani 1 1 d . . .
C10 C 0.1198(4) 0.5896(3) 0.4825(3) 0.0920(17) Uani 1 1 d . . .
H10 H 0.1736 0.6118 0.4591 0.138 Uiso 1 1 calc R . .
H10A H 0.0696 0.5741 0.4394 0.138 Uiso 1 1 calc R . .
H10B H 0.1408 0.5426 0.5148 0.138 Uiso 1 1 calc R . .
C11 C 0.0085(4) 0.6150(3) 0.5860(4) 0.0963(17) Uani 1 1 d . . .
H11 H 0.0392 0.5724 0.6200 0.144 Uiso 1 1 calc R . .
H11A H -0.0451 0.5930 0.5498 0.144 Uiso 1 1 calc R . .
H11B H -0.0145 0.6563 0.6198 0.144 Uiso 1 1 calc R . .
C7 C 0.0817(3) 0.6524(2) 0.5356(3) 0.0615(10) Uani 1 1 d . . .
O1 O 0.0444(2) 0.86485(16) 0.55808(19) 0.0729(9) Uani 1 1 d . . .
O2 O 0.2248(2) 0.63448(15) 0.63487(16) 0.0584(7) Uani 1 1 d . . .
N1 N 0.0791(2) 0.79295(17) 0.55849(18) 0.0529(7) Uani 1 1 d . . .
N2 N 0.1622(2) 0.68416(17) 0.59706(18) 0.0498(7) Uani 1 1 d . . .
O4 O 0.3918(3) 0.5335(2) 0.6889(2) 0.1005(13) Uani 1 1 d . . .
O5 O 0.4638(2) 0.6838(2) 0.6891(2) 0.0742(8) Uani 1 1 d . . .
C1 C 0.2500 0.7666(3) 0.7500 0.0425(9) Uani 1 2 d S . .
H1 H 0.2500 0.7100 0.7500 0.051 Uiso 1 2 calc SR . .
C4 C 0.2500 0.9343(3) 0.7500 0.082(2) Uani 1 2 d S . .
H4 H 0.2500 0.9909 0.7500 0.098 Uiso 1 2 calc SR . .
C3 C 0.2051(3) 0.8936(2) 0.6825(3) 0.0658(11) Uani 1 1 d . . .
H3 H 0.1759 0.9224 0.6371 0.079 Uiso 1 1 calc R . .
C2 C 0.2035(3) 0.80840(19) 0.68239(19) 0.0453(7) Uani 1 1 d . . .
C23 C 0.1857(3) 1.0413(3) 0.4623(3) 0.0624(10) Uani 1 1 d . A .
C24 C 0.1656(3) 1.0181(3) 0.3817(3) 0.0746(13) Uani 1 1 d . . .
H24 H 0.2121 1.0259 0.3471 0.090 Uiso 1 1 calc R . .
C13 C 0.3554(4) 0.4696(4) 0.5258(4) 0.0885(15) Uani 1 1 d . D .
C26 C 0.0613(6) 0.9557(5) 0.2620(3) 0.1011(19) Uani 1 1 d . . .
C22 C 0.2839(4) 1.0807(5) 0.4933(5) 0.105(2) Uani 1 1 d . . .
C19 C 0.4814(4) 0.7951(4) 0.6020(4) 0.0895(16) Uani 1 1 d . . .
H19 H 0.5151 0.8433 0.5973 0.107 Uiso 1 1 calc R F .
C12 C 0.3352(7) 0.4267(6) 0.4437(5) 0.125(3) Uani 1 1 d . . .
C17 C 0.5828(6) 0.7783(5) 0.7381(5) 0.112(2) Uani 1 1 d . . .
C15 C 0.3864(6) 0.4601(4) 0.6713(4) 0.108(2) Uani 1 1 d . D .
Cu2 Cu 0.37496(5) 0.62137(4) 0.61167(4) 0.0868(3) Uani 1 1 d . F .
C14 C 0.3676(6) 0.4252(4) 0.5964(5) 0.117(2) Uani 1 1 d . . .
H14 H 0.3629 0.3687 0.5930 0.141 Uiso 1 1 calc R D .
C21 C 0.3917(9) 0.8289(8) 0.4667(9) 0.178(6) Uani 1 1 d . . .
F15 F 0.3493(3) 1.0649(3) 0.4449(3) 0.1437(17) Uani 1 1 d . A 1
F9 F 0.6397(4) 0.8309(4) 0.7140(3) 0.167(2) Uani 1 1 d . B 1
F17 F 0.1315(4) 0.9702(5) 0.2219(3) 0.186(3) Uani 1 1 d . C 1
F16 F 0.0355(7) 0.8844(4) 0.2532(3) 0.227(4) Uani 1 1 d . C 1
F18 F -0.0085(5) 0.9963(5) 0.2207(3) 0.198(3) Uani 1 1 d . C 1
F13 F 0.3210(4) 1.0530(6) 0.5621(3) 0.214(4) Uani 1 1 d . A 1
F7 F 0.6392(4) 0.7148(4) 0.7666(4) 0.187(3) Uani 1 1 d . B 1
F8 F 0.5485(5) 0.8040(5) 0.8006(3) 0.195(3) Uani 1 1 d . B 1
F14 F 0.2776(4) 1.1569(4) 0.4965(7) 0.247(5) Uani 1 1 d . A 1
F1 F 0.2561(5) 0.4403(6) 0.4052(4) 0.244(5) Uani 1 1 d . D 2
F11 F 0.4497(5) 0.8870(4) 0.4644(5) 0.234(4) Uani 1 1 d . E 1
F10 F 0.3865(13) 0.7868(6) 0.4001(5) 0.337(8) Uani 1 1 d . E 1
F6 F 0.3688(11) 0.4295(4) 0.8068(5) 0.265(6) Uani 1 1 d . F 2
F5 F 0.4954(10) 0.4071(7) 0.7744(8) 0.302(6) Uani 1 1 d . F 1
F3 F 0.3953(6) 0.4429(7) 0.3973(5) 0.247(5) Uani 1 1 d . D 1
F4 F 0.3842(10) 0.3316(3) 0.7315(4) 0.303(6) Uani 1 1 d . F 1
F12 F 0.3086(6) 0.8594(6) 0.4636(9) 0.347(9) Uani 1 1 d . E 1
F2 F 0.3461(11) 0.3501(5) 0.4474(5) 0.303(7) Uani 1 1 d . D 1
O8 O 0.0072(2) 0.97055(17) 0.38763(15) 0.0555(6) Uani 1 1 d . . .
O7 O 0.13248(18) 1.03689(18) 0.51762(16) 0.0576(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.926(3) 3_576 ?
Cu1 O7 1.926(3) . ?
Cu1 O8 1.931(2) 3_576 ?
Cu1 O8 1.931(2) . ?
Cu1 O1 2.462(3) . ?
C5 N2 1.343(4) . ?
C5 N1 1.351(4) . ?
C5 C2 1.459(4) . ?
C16 F6 1.221(19) . ?
C16 F4 1.242(11) . ?
C16 F5 1.33(2) . ?
C16 C15 1.525(11) . ?
C20 O6 1.248(7) . ?
C20 C19 1.351(9) . ?
C20 C21 1.530(10) . ?
C25 O8 1.248(5) . ?
C25 C24 1.368(7) . ?
C25 C26 1.532(7) . ?
C18 O5 1.244(6) . ?
C18 C19 1.375(8) . ?
C18 C17 1.536(8) . ?
O3 C13 1.245(7) . ?
O3 Cu2 1.965(4) . ?
O6 Cu2 1.918(4) . ?
C8 C6 1.514(7) . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 C6 1.517(7) . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C6 N1 1.497(5) . ?
C6 C7 1.550(6) . ?
C10 C7 1.498(6) . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C7 1.530(8) . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C7 N2 1.498(4) . ?
O1 N1 1.276(4) . ?
O2 N2 1.290(4) . ?
O2 Cu2 2.190(3) . ?
O4 C15 1.241(7) . ?
O4 Cu2 1.917(3) . ?
O5 Cu2 1.943(3) . ?
C1 C2 1.391(4) . ?
C1 C2 1.391(4) 2_556 ?
C1 H1 0.9300 . ?
C4 C3 1.373(5) . ?
C4 C3 1.373(5) 2_556 ?
C4 H4 0.9300 . ?
C3 C2 1.399(5) . ?
C3 H3 0.9300 . ?
C23 O7 1.255(5) . ?
C23 C24 1.374(7) . ?
C23 C22 1.537(7) . ?
C24 H24 0.9300 . ?
C13 C14 1.365(9) . ?
C13 C12 1.518(9) . ?
C26 F16 1.228(8) . ?
C26 F17 1.277(7) . ?
C26 F18 1.293(9) . ?
C22 F14 1.257(9) . ?
C22 F13 1.264(8) . ?
C22 F15 1.319(7) . ?
C19 H19 0.9300 . ?
C12 F1 1.214(9) . ?
C12 F3 1.238(11) . ?
C12 F2 1.268(11) . ?
C17 F8 1.268(9) . ?
C17 F9 1.273(7) . ?
C17 F7 1.350(10) . ?
C15 C14 1.353(9) . ?
C14 H14 0.9300 . ?
C21 F11 1.254(10) . ?
C21 F12 1.257(18) . ?
C21 F10 1.291(17) . ?

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
O7 Cu1 O7 180.0 3_576 . ?
O7 Cu1 O8 92.70(11) 3_576 3_576 ?
O7 Cu1 O8 87.30(11) . 3_576 ?
O7 Cu1 O8 87.29(11) 3_576 . ?
O7 Cu1 O8 92.71(11) . . ?
O8 Cu1 O8 179.998(1) 3_576 . ?
O7 Cu1 O1 87.65(12) 3_576 . ?
O7 Cu1 O1 92.35(12) . . ?
O8 Cu1 O1 84.04(11) 3_576 . ?
O8 Cu1 O1 95.96(11) . . ?
N2 C5 N1 107.7(3) . . ?
N2 C5 C2 126.3(3) . . ?
N1 C5 C2 125.9(3) . . ?
F6 C16 F4 113.7(16) . . ?
F6 C16 F5 99.3(10) . . ?
F4 C16 F5 104.3(15) . . ?
F6 C16 C15 116.3(12) . . ?
F4 C16 C15 114.7(9) . . ?
F5 C16 C15 106.2(15) . . ?
O6 C20 C19 129.0(5) . . ?
O6 C20 C21 113.5(6) . . ?
C19 C20 C21 117.5(6) . . ?
O8 C25 C24 128.4(4) . . ?
O8 C25 C26 112.3(4) . . ?
C24 C25 C26 119.3(4) . . ?
O5 C18 C19 128.3(5) . . ?
O5 C18 C17 113.7(5) . . ?
C19 C18 C17 118.0(5) . . ?
C13 O3 Cu2 124.5(4) . . ?
C20 O6 Cu2 124.4(4) . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C6 C8 106.5(4) . . ?
N1 C6 C9 109.5(4) . . ?
C8 C6 C9 110.6(4) . . ?
N1 C6 C7 100.3(3) . . ?
C8 C6 C7 113.4(4) . . ?
C9 C6 C7 115.7(4) . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C7 C10 110.0(4) . . ?
N2 C7 C11 105.4(4) . . ?
C10 C7 C11 111.0(4) . . ?
N2 C7 C6 100.3(3) . . ?
C10 C7 C6 115.8(4) . . ?
C11 C7 C6 113.3(4) . . ?
N1 O1 Cu1 155.6(3) . . ?
N2 O2 Cu2 125.2(2) . . ?
O1 N1 C5 125.6(3) . . ?
O1 N1 C6 121.8(3) . . ?
C5 N1 C6 112.4(3) . . ?
O2 N2 C5 127.0(3) . . ?
O2 N2 C7 120.0(3) . . ?
C5 N2 C7 112.4(3) . . ?
C15 O4 Cu2 125.3(4) . . ?
C18 O5 Cu2 123.6(3) . . ?
C2 C1 C2 120.8(4) . 2_556 ?
C2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 2_556 . ?
C3 C4 C3 121.8(5) . 2_556 ?
C3 C4 H4 119.1 . . ?
C3 C4 H4 119.1 2_556 . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 C5 119.8(3) . . ?
C3 C2 C5 120.9(3) . . ?
O7 C23 C24 128.7(4) . . ?
O7 C23 C22 111.8(4) . . ?
C24 C23 C22 119.5(4) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
O3 C13 C14 127.5(6) . . ?
O3 C13 C12 112.6(6) . . ?
C14 C13 C12 119.9(7) . . ?
F16 C26 F17 110.5(7) . . ?
F16 C26 F18 104.1(8) . . ?
F17 C26 F18 101.9(6) . . ?
F16 C26 C25 113.8(5) . . ?
F17 C26 C25 114.4(6) . . ?
F18 C26 C25 111.1(6) . . ?
F14 C22 F13 110.1(9) . . ?
F14 C22 F15 106.3(6) . . ?
F13 C22 F15 104.0(6) . . ?
F14 C22 C23 111.6(6) . . ?
F13 C22 C23 112.4(5) . . ?
F15 C22 C23 112.0(6) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
F1 C12 F3 106.3(10) . . ?
F1 C12 F2 107.5(11) . . ?
F3 C12 F2 99.0(8) . . ?
F1 C12 C13 115.0(6) . . ?
F3 C12 C13 113.2(9) . . ?
F2 C12 C13 114.3(8) . . ?
F8 C17 F9 110.4(7) . . ?
F8 C17 F7 104.0(8) . . ?
F9 C17 F7 106.0(7) . . ?
F8 C17 C18 112.0(6) . . ?
F9 C17 C18 114.5(6) . . ?
F7 C17 C18 109.2(6) . . ?
O4 C15 C14 128.6(5) . . ?
O4 C15 C16 113.1(6) . . ?
C14 C15 C16 118.3(7) . . ?
O4 Cu2 O6 179.04(18) . . ?
O4 Cu2 O5 87.25(15) . . ?
O6 Cu2 O5 91.81(16) . . ?
O4 Cu2 O3 91.61(17) . . ?
O6 Cu2 O3 89.1(2) . . ?
O5 Cu2 O3 148.31(16) . . ?
O4 Cu2 O2 89.43(17) . . ?
O6 Cu2 O2 91.12(18) . . ?
O5 Cu2 O2 111.74(13) . . ?
O3 Cu2 O2 99.91(13) . . ?
C15 C14 C13 122.5(6) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
F11 C21 F12 106.9(12) . . ?
F11 C21 F10 110.0(14) . . ?
F12 C21 F10 103.6(11) . . ?
F11 C21 C20 116.0(8) . . ?
F12 C21 C20 110.0(12) . . ?
F10 C21 C20 109.6(11) . . ?
C25 O8 Cu1 124.5(3) . . ?
C23 O7 Cu1 124.0(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
C19 C20 O6 Cu2 -7.1(12) . . . . ?
C21 C20 O6 Cu2 173.4(9) . . . . ?
N1 C6 C7 N2 -24.3(4) . . . . ?
C8 C6 C7 N2 88.8(4) . . . . ?
C9 C6 C7 N2 -141.9(4) . . . . ?
N1 C6 C7 C10 -142.6(4) . . . . ?
C8 C6 C7 C10 -29.5(5) . . . . ?
C9 C6 C7 C10 99.8(5) . . . . ?
N1 C6 C7 C11 87.6(4) . . . . ?
C8 C6 C7 C11 -159.3(4) . . . . ?
C9 C6 C7 C11 -30.0(5) . . . . ?
O7 Cu1 O1 N1 104.4(6) 3_576 . . . ?
O7 Cu1 O1 N1 -75.6(6) . . . . ?
O8 Cu1 O1 N1 -162.7(6) 3_576 . . . ?
O8 Cu1 O1 N1 17.3(6) . . . . ?
Cu1 O1 N1 C5 122.5(5) . . . . ?
Cu1 O1 N1 C6 -54.1(8) . . . . ?
N2 C5 N1 O1 175.7(4) . . . . ?
C2 C5 N1 O1 -1.2(6) . . . . ?
N2 C5 N1 C6 -7.5(4) . . . . ?
C2 C5 N1 C6 175.7(4) . . . . ?
C8 C6 N1 O1 79.9(5) . . . . ?
C9 C6 N1 O1 -39.7(6) . . . . ?
C7 C6 N1 O1 -161.9(4) . . . . ?
C8 C6 N1 C5 -97.2(4) . . . . ?
C9 C6 N1 C5 143.3(4) . . . . ?
C7 C6 N1 C5 21.1(4) . . . . ?
Cu2 O2 N2 C5 -83.4(4) . . . . ?
Cu2 O2 N2 C7 106.8(3) . . . . ?
N1 C5 N2 O2 178.6(3) . . . . ?
C2 C5 N2 O2 -4.6(6) . . . . ?
N1 C5 N2 C7 -10.9(4) . . . . ?
C2 C5 N2 C7 165.9(4) . . . . ?
C10 C7 N2 O2 -43.0(5) . . . . ?
C11 C7 N2 O2 76.7(5) . . . . ?
C6 C7 N2 O2 -165.5(3) . . . . ?
C10 C7 N2 C5 145.7(4) . . . . ?
C11 C7 N2 C5 -94.6(4) . . . . ?
C6 C7 N2 C5 23.2(4) . . . . ?
C19 C18 O5 Cu2 12.2(7) . . . . ?
C17 C18 O5 Cu2 -170.2(4) . . . . ?
C3 C4 C3 C2 0.9(3) 2_556 . . . ?
C2 C1 C2 C3 0.9(3) 2_556 . . . ?
C2 C1 C2 C5 -176.9(4) 2_556 . . . ?
C4 C3 C2 C1 -1.8(6) . . . . ?
C4 C3 C2 C5 176.0(3) . . . . ?
N2 C5 C2 C1 -19.0(6) . . . . ?
N1 C5 C2 C1 157.3(3) . . . . ?
N2 C5 C2 C3 163.2(4) . . . . ?
N1 C5 C2 C3 -20.5(6) . . . . ?
O8 C25 C24 C23 2.1(8) . . . . ?
C26 C25 C24 C23 -177.6(5) . . . . ?
O7 C23 C24 C25 -1.1(8) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
Cu2 O3 C13 C14 -0.7(9) . . . . ?
Cu2 O3 C13 C12 177.5(5) . . . . ?
O8 C25 C26 F16 -53.7(9) . . . . ?
C24 C25 C26 F16 126.1(8) . . . . ?
O8 C25 C26 F17 178.0(6) . . . . ?
C24 C25 C26 F17 -2.2(9) . . . . ?
O8 C25 C26 F18 63.4(7) . . . . ?
C24 C25 C26 F18 -116.9(7) . . . . ?
O7 C23 C22 F14 -79.2(8) . . . . ?
C24 C23 C22 F14 99.2(8) . . . . ?
O7 C23 C22 F13 45.1(9) . . . . ?
C24 C23 C22 F13 -136.5(7) . . . . ?
O7 C23 C22 F15 161.8(5) . . . . ?
C24 C23 C22 F15 -19.8(9) . . . . ?
O6 C20 C19 C18 -0.5(12) . . . . ?
C21 C20 C19 C18 179.0(9) . . . . ?
O5 C18 C19 C20 -2.5(10) . . . . ?
C17 C18 C19 C20 -180.0(7) . . . . ?
O3 C13 C12 F1 -63.6(12) . . . . ?
C14 C13 C12 F1 114.9(11) . . . . ?
O3 C13 C12 F3 59.0(10) . . . . ?
C14 C13 C12 F3 -122.6(11) . . . . ?
O3 C13 C12 F2 171.3(10) . . . . ?
C14 C13 C12 F2 -10.3(14) . . . . ?
O5 C18 C17 F8 -70.2(9) . . . . ?
C19 C18 C17 F8 107.7(8) . . . . ?
O5 C18 C17 F9 163.1(7) . . . . ?
C19 C18 C17 F9 -19.1(10) . . . . ?
O5 C18 C17 F7 44.5(8) . . . . ?
C19 C18 C17 F7 -137.7(6) . . . . ?
Cu2 O4 C15 C14 -0.3(13) . . . . ?
Cu2 O4 C15 C16 -178.7(10) . . . . ?
F6 C16 C15 O4 35(2) . . . . ?
F4 C16 C15 O4 171.5(15) . . . . ?
F5 C16 C15 O4 -73.9(16) . . . . ?
F6 C16 C15 C14 -143.1(14) . . . . ?
F4 C16 C15 C14 -7(2) . . . . ?
F5 C16 C15 C14 107.5(12) . . . . ?
C15 O4 Cu2 O6 -138(15) . . . . ?
C15 O4 Cu2 O5 -150.2(6) . . . . ?
C15 O4 Cu2 O3 -1.9(6) . . . . ?
C15 O4 Cu2 O2 98.0(6) . . . . ?
C20 O6 Cu2 O4 -1(16) . . . . ?
C20 O6 Cu2 O5 11.9(7) . . . . ?
C20 O6 Cu2 O3 -136.4(7) . . . . ?
C20 O6 Cu2 O2 123.7(7) . . . . ?
C18 O5 Cu2 O4 165.5(4) . . . . ?
C18 O5 Cu2 O6 -14.2(4) . . . . ?
C18 O5 Cu2 O3 76.9(5) . . . . ?
C18 O5 Cu2 O2 -106.2(4) . . . . ?
C13 O3 Cu2 O4 2.4(5) . . . . ?
C13 O3 Cu2 O6 -178.3(4) . . . . ?
C13 O3 Cu2 O5 89.7(5) . . . . ?
C13 O3 Cu2 O2 -87.3(4) . . . . ?
N2 O2 Cu2 O4 -175.9(3) . . . . ?
N2 O2 Cu2 O6 4.9(3) . . . . ?
N2 O2 Cu2 O5 97.3(3) . . . . ?
N2 O2 Cu2 O3 -84.3(3) . . . . ?
O4 C15 C14 C13 2.9(15) . . . . ?
C16 C15 C14 C13 -178.8(12) . . . . ?
O3 C13 C14 C15 -2.3(13) . . . . ?
C12 C13 C14 C15 179.6(8) . . . . ?
O6 C20 C21 F11 -171.8(12) . . . . ?
C19 C20 C21 F11 8.7(19) . . . . ?
O6 C20 C21 F12 66.8(16) . . . . ?
C19 C20 C21 F12 -112.7(11) . . . . ?
O6 C20 C21 F10 -46.5(17) . . . . ?
C19 C20 C21 F10 134.0(12) . . . . ?
C24 C25 O8 Cu1 2.1(7) . . . . ?
C26 C25 O8 Cu1 -178.2(4) . . . . ?
O7 Cu1 O8 C25 175.0(3) 3_576 . . . ?
O7 Cu1 O8 C25 -5.0(3) . . . . ?
O8 Cu1 O8 C25 -160(9) 3_576 . . . ?
O1 Cu1 O8 C25 -97.6(3) . . . . ?
C24 C23 O7 Cu1 -3.8(7) . . . . ?
C22 C23 O7 Cu1 174.4(4) . . . . ?
O7 Cu1 O7 C23 40.2(3) 3_576 . . . ?
O8 Cu1 O7 C23 -174.2(3) 3_576 . . . ?
O8 Cu1 O7 C23 5.8(3) . . . . ?
O1 Cu1 O7 C23 101.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_BB296K
_database_code_depnum_ccdc_archive 'CCDC 1560328'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H36 Cl2 Cu3 F36 N4 O16'
_chemical_formula_weight         1906.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8309(5)
_cell_length_b                   12.9886(6)
_cell_length_c                   23.2570(10)
_cell_angle_alpha                86.3960(10)
_cell_angle_beta                 82.8850(10)
_cell_angle_gamma                86.2530(10)
_cell_volume                     3533.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      28.07

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1886
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.6363
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92780
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         28.25
_reflns_number_total             17433
_reflns_number_gt                13202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0853P)²+4.3137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17433
_refine_ls_number_parameters     1020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1620
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.5000 1.0000 0.5000 0.05071(15) Uani 1 2 d S . .
Cu1 Cu 0.92548(4) 0.62609(3) 0.759820(18) 0.05124(12) Uani 1 1 d . . .
Cu4 Cu 0.43326(4) 0.53944(3) 0.757645(18) 0.05635(13) Uani 1 1 d . . .
Cu2 Cu 0.5000 1.0000 1.0000 0.05814(17) Uani 1 2 d S . .
O4 O 0.57604(19) 0.56164(14) 0.70126(8) 0.0401(4) Uani 1 1 d . . .
O1 O 0.76060(19) 0.59705(16) 0.81736(9) 0.0437(5) Uani 1 1 d . . .
O12 O 0.4299(2) 0.91256(18) 0.45286(11) 0.0510(5) Uani 1 1 d . . .
O3 O 0.5639(2) 0.86157(16) 0.58370(10) 0.0543(6) Uani 1 1 d . . .
O11 O 0.3562(2) 1.03850(19) 0.54395(11) 0.0529(6) Uani 1 1 d . . .
O7 O 0.8945(2) 0.70880(19) 0.69021(11) 0.0552(6) Uani 1 1 d . . .
O8 O 0.9410(3) 0.74788(19) 0.80143(11) 0.0600(6) Uani 1 1 d . . .
O13 O 0.5232(2) 0.43456(18) 0.79542(11) 0.0586(6) Uani 1 1 d . . .
N3 N 0.5660(2) 0.76680(18) 0.60145(10) 0.0379(5) Uani 1 1 d . . .
O10 O 0.4204(2) 1.04976(19) 0.93563(11) 0.0580(6) Uani 1 1 d . . .
O5 O 1.0208(2) 0.54723(19) 0.81117(11) 0.0577(6) Uani 1 1 d . . .
O6 O 0.9038(2) 0.50691(18) 0.71848(10) 0.0571(6) Uani 1 1 d . . .
N4 N 0.5755(2) 0.62612(17) 0.65666(10) 0.0353(5) Uani 1 1 d . . .
O14 O 0.3517(2) 0.4284(2) 0.71906(11) 0.0595(6) Uani 1 1 d . . .
O15 O 0.3525(2) 0.6515(2) 0.71965(10) 0.0607(7) Uani 1 1 d . . .
N1 N 0.7163(2) 0.64906(18) 0.86080(10) 0.0378(5) Uani 1 1 d . . .
O9 O 0.3732(3) 0.9229(2) 1.03540(12) 0.0636(7) Uani 1 1 d . . .
O2 O 0.5751(3) 0.85460(19) 0.92785(10) 0.0629(7) Uani 1 1 d . . .
N2 N 0.6318(2) 0.77177(19) 0.91334(10) 0.0425(5) Uani 1 1 d . . .
O16 O 0.3727(3) 0.5848(2) 0.83489(10) 0.0656(7) Uani 1 1 d . . .
F25 F 0.3164(2) 0.8343(3) 0.66214(13) 0.0979(10) Uani 1 1 d . . .
F30 F 0.7097(2) 0.3258(2) 0.82129(14) 0.0859(8) Uani 1 1 d . . .
F14 F 0.1939(3) 0.8616(2) 1.10837(12) 0.0941(9) Uani 1 1 d . . .
F11 F 0.8429(3) 0.9253(2) 0.86293(14) 0.0966(9) Uani 1 1 d . . .
F22 F 0.1850(2) 0.8262(3) 0.40931(16) 0.1026(10) Uani 1 1 d . . .
F23 F 0.3314(3) 0.8696(3) 0.35674(13) 0.1091(11) Uani 1 1 d . . .
F27 F 0.1878(3) 0.8811(3) 0.72919(14) 0.1092(12) Uani 1 1 d . . .
F21 F 0.0628(2) 1.0633(3) 0.54958(17) 0.1092(11) Uani 1 1 d . . .
F31 F 0.5714(3) 0.2665(3) 0.87435(12) 0.1076(11) Uani 1 1 d . . .
F6 F 0.7836(3) 0.3483(3) 0.69122(16) 0.1031(10) Uani 1 1 d . . .
C7 C 0.5741(2) 0.7297(2) 0.65651(11) 0.0340(5) Uani 1 1 d . . .
F32 F 0.6465(4) 0.1875(2) 0.79989(18) 0.1221(14) Uani 1 1 d . . .
F13 F 0.2282(4) 0.7530(2) 1.04553(14) 0.1149(13) Uani 1 1 d . . .
C1 C 0.6174(2) 0.7415(2) 0.75711(11) 0.0348(5) Uani 1 1 d . . .
H1 H 0.6369 0.6709 0.7582 0.042 Uiso 1 1 calc R . .
C6 C 0.5815(3) 0.7899(2) 0.70680(12) 0.0364(6) Uani 1 1 d . . .
F24 F 0.3405(4) 0.7408(2) 0.41717(18) 0.1208(14) Uani 1 1 d . . .
C2 C 0.6247(2) 0.7969(2) 0.80588(12) 0.0363(5) Uani 1 1 d . . .
F12 F 1.0204(3) 0.8928(3) 0.85769(19) 0.1245(14) Uani 1 1 d . . .
F8 F 0.8144(3) 0.7998(3) 0.59742(15) 0.1249(15) Uani 1 1 d . . .
C10 C 0.5484(3) 0.6837(2) 0.56199(12) 0.0404(6) Uani 1 1 d . . .
C8 C 0.6587(2) 0.7412(2) 0.85829(11) 0.0359(5) Uani 1 1 d . . .
C37 C 0.2611(3) 1.0146(2) 0.53274(15) 0.0469(7) Uani 1 1 d . . .
F7 F 0.9822(3) 0.8418(3) 0.59215(14) 0.1149(12) Uani 1 1 d . . .
F10 F 0.9548(4) 1.0111(2) 0.80269(16) 0.1264(15) Uani 1 1 d . . .
F5 F 0.9453(4) 0.3474(3) 0.64413(16) 0.1495(19) Uani 1 1 d . . .
F4 F 0.9110(4) 0.2410(2) 0.71559(19) 0.1286(15) Uani 1 1 d . . .
F33 F 0.2826(4) 0.6007(3) 0.94144(12) 0.1324(15) Uani 1 1 d . . .
F20 F 0.1737(3) 1.1631(3) 0.5753(2) 0.1388(18) Uani 1 1 d . . .
C12 C 0.7099(3) 0.6015(2) 0.92166(12) 0.0448(7) Uani 1 1 d . . .
C47 C 0.5313(3) 0.3408(2) 0.78475(14) 0.0492(7) Uani 1 1 d . . .
C39 C 0.3246(3) 0.9043(2) 0.45471(14) 0.0448(7) Uani 1 1 d . . .
C9 C 0.5914(3) 0.5864(2) 0.59717(12) 0.0432(6) Uani 1 1 d . . .
C27 C 0.8922(3) 0.8055(3) 0.68513(17) 0.0527(8) Uani 1 1 d . . .
F26 F 0.1603(3) 0.7618(3) 0.67813(18) 0.1236(13) Uani 1 1 d . . .
C38 C 0.2381(3) 0.9496(3) 0.49125(16) 0.0510(8) Uani 1 1 d . . .
H38 H 0.1629 0.9364 0.4881 0.061 Uiso 1 1 calc R . .
C11 C 0.6852(3) 0.6993(3) 0.95670(13) 0.0482(7) Uani 1 1 d . . .
C5 C 0.5546(3) 0.8965(2) 0.70527(14) 0.0526(8) Uani 1 1 d . . .
H5 H 0.5310 0.9305 0.6720 0.063 Uiso 1 1 calc R . .
C42 C 0.2900(3) 0.7205(3) 0.74511(15) 0.0505(7) Uani 1 1 d . . .
F9 F 0.8532(5) 0.9473(3) 0.62110(18) 0.1485(18) Uani 1 1 d . . .
C3 C 0.5968(3) 0.9027(2) 0.80386(14) 0.0505(8) Uani 1 1 d . . .
H3 H 0.6005 0.9406 0.8361 0.061 Uiso 1 1 calc R . .
C40 C 0.2946(4) 0.8340(3) 0.40919(19) 0.0608(9) Uani 1 1 d . . .
C29 C 0.9261(3) 0.8394(3) 0.78165(17) 0.0536(8) Uani 1 1 d . . .
C49 C 0.3862(4) 0.3358(3) 0.72081(15) 0.0563(8) Uani 1 1 d . . .
C44 C 0.3067(3) 0.6623(3) 0.84390(15) 0.0581(9) Uani 1 1 d . . .
C34 C 0.3217(3) 1.0294(3) 0.92902(16) 0.0549(8) Uani 1 1 d . . .
F28 F 0.1777(4) 0.7283(5) 0.91905(14) 0.168(2) Uani 1 1 d . . .
F18 F 0.1730(4) 1.0875(4) 0.8733(2) 0.154(2) Uani 1 1 d . . .
C32 C 0.2799(4) 0.9214(3) 1.01585(17) 0.0592(9) Uani 1 1 d . . .
C24 C 0.9298(3) 0.4159(3) 0.73495(16) 0.0556(8) Uani 1 1 d . . .
F3 F 1.0636(5) 0.3216(4) 0.8870(2) 0.170(2) Uani 1 1 d . . .
F29 F 0.3515(4) 0.7418(4) 0.92408(17) 0.1453(17) Uani 1 1 d . . .
C4 C 0.5634(4) 0.9507(2) 0.75361(16) 0.0625(10) Uani 1 1 d . . .
H4 H 0.5464 1.0217 0.7522 0.075 Uiso 1 1 calc R . .
F2 F 1.2050(3) 0.3902(5) 0.8437(2) 0.167(2) Uani 1 1 d . . .
C22 C 1.0305(3) 0.4505(3) 0.81470(17) 0.0559(8) Uani 1 1 d . . .
C36 C 0.1614(3) 1.0672(3) 0.57041(19) 0.0630(9) Uani 1 1 d . . .
C28 C 0.9018(3) 0.8736(3) 0.72716(18) 0.0577(9) Uani 1 1 d . . .
H28 H 0.8916 0.9442 0.7185 0.069 Uiso 1 1 calc R . .
C16 C 0.6155(4) 0.7037(3) 0.50296(14) 0.0577(9) Uani 1 1 d . . .
H16 H 0.6140 0.6449 0.4801 0.087 Uiso 1 1 calc R . .
H16A H 0.6931 0.7154 0.5077 0.087 Uiso 1 1 calc R . .
H16B H 0.5820 0.7636 0.4837 0.087 Uiso 1 1 calc R . .
C48 C 0.4730(4) 0.2893(3) 0.74890(17) 0.0628(9) Uani 1 1 d . . .
H34 H 0.4934 0.2199 0.7435 0.075 Uiso 1 1 calc R . .
F17 F 0.3188(5) 1.1624(4) 0.8577(3) 0.193(3) Uani 1 1 d . . .
F19 F 0.1465(4) 1.0226(4) 0.62104(16) 0.158(2) Uani 1 1 d . . .
C14 C 0.5219(4) 0.4927(3) 0.59627(16) 0.0649(11) Uani 1 1 d . . .
H14 H 0.5518 0.4373 0.6203 0.097 Uiso 1 1 calc R . .
H14A H 0.5260 0.4717 0.5572 0.097 Uiso 1 1 calc R . .
H14B H 0.4438 0.5099 0.6108 0.097 Uiso 1 1 calc R . .
C30 C 0.9380(4) 0.9194(3) 0.8261(2) 0.0706(11) Uani 1 1 d . . .
C15 C 0.4208(3) 0.6885(3) 0.55740(16) 0.0580(9) Uani 1 1 d . . .
H15 H 0.3962 0.7572 0.5449 0.087 Uiso 1 1 calc R . .
H15A H 0.3803 0.6704 0.5946 0.087 Uiso 1 1 calc R . .
H15B H 0.4055 0.6408 0.5298 0.087 Uiso 1 1 calc R . .
C46 C 0.6156(4) 0.2781(3) 0.81981(18) 0.0617(9) Uani 1 1 d . . .
F1 F 1.0992(5) 0.4645(4) 0.9048(2) 0.175(2) Uani 1 1 d . . .
F15 F 0.0938(4) 0.8664(5) 1.0395(2) 0.192(3) Uani 1 1 d . . .
C20 C 0.6106(4) 0.5303(3) 0.92751(17) 0.0612(9) Uani 1 1 d . . .
H20 H 0.5413 0.5706 0.9223 0.092 Uiso 1 1 calc R . .
H20A H 0.6034 0.4958 0.9654 0.092 Uiso 1 1 calc R . .
H20B H 0.6247 0.4801 0.8985 0.092 Uiso 1 1 calc R . .
C18 C 0.7936(4) 0.7483(4) 0.96853(19) 0.0709(11) Uani 1 1 d . . .
H18 H 0.8472 0.7492 0.9340 0.106 Uiso 1 1 calc R . .
H18A H 0.8266 0.7087 0.9991 0.106 Uiso 1 1 calc R . .
H18B H 0.7748 0.8177 0.9799 0.106 Uiso 1 1 calc R . .
C19 C 0.8192(4) 0.5393(3) 0.92997(16) 0.0666(10) Uani 1 1 d . . .
H19 H 0.8243 0.4786 0.9080 0.100 Uiso 1 1 calc R . .
H19A H 0.8201 0.5193 0.9704 0.100 Uiso 1 1 calc R . .
H19B H 0.8830 0.5803 0.9168 0.100 Uiso 1 1 calc R . .
F35 F 0.3267(7) 0.2952(5) 0.63454(18) 0.212(3) Uani 1 1 d . . .
C17 C 0.6036(4) 0.6870(3) 1.01163(15) 0.0702(11) Uani 1 1 d . . .
H17 H 0.5930 0.7513 1.0303 0.105 Uiso 1 1 calc R . .
H17A H 0.6344 0.6346 1.0373 0.105 Uiso 1 1 calc R . .
H17B H 0.5316 0.6672 1.0023 0.105 Uiso 1 1 calc R . .
C43 C 0.2632(4) 0.7314(3) 0.80351(17) 0.0625(9) Uani 1 1 d . . .
H43 H 0.2145 0.7867 0.8163 0.075 Uiso 1 1 calc R . .
C23 C 0.9873(4) 0.3824(3) 0.7812(2) 0.0659(10) Uani 1 1 d . . .
H23 H 0.9973 0.3118 0.7901 0.079 Uiso 1 1 calc R . .
C21 C 1.1011(4) 0.4056(4) 0.8623(2) 0.0764(12) Uani 1 1 d . . .
C26 C 0.8819(4) 0.8495(3) 0.6237(2) 0.0695(11) Uani 1 1 d . . .
C35 C 0.2813(4) 1.0745(4) 0.8728(2) 0.0752(12) Uani 1 1 d . . .
C13 C 0.7179(4) 0.5571(4) 0.58416(19) 0.0693(11) Uani 1 1 d . . .
H13 H 0.7604 0.6177 0.5837 0.104 Uiso 1 1 calc R . .
H13A H 0.7325 0.5276 0.5470 0.104 Uiso 1 1 calc R . .
H13B H 0.7408 0.5076 0.6135 0.104 Uiso 1 1 calc R . .
C41 C 0.2392(4) 0.8014(4) 0.70353(18) 0.0692(11) Uani 1 1 d . . .
C25 C 0.8941(5) 0.3361(3) 0.6957(2) 0.0786(13) Uani 1 1 d . . .
C50 C 0.3207(5) 0.2683(4) 0.6863(2) 0.0767(12) Uani 1 1 d . . .
C33 C 0.2466(4) 0.9711(3) 0.96612(19) 0.0657(10) Uani 1 1 d . . .
H33 H 0.1728 0.9654 0.9573 0.079 Uiso 1 1 calc R . .
C31 C 0.1951(5) 0.8517(4) 1.0524(2) 0.0779(12) Uani 1 1 d . . .
C45 C 0.2755(5) 0.6834(5) 0.90794(19) 0.0836(14) Uani 1 1 d . . .
F34 F 0.3598(6) 0.1722(3) 0.6861(3) 0.203(3) Uani 1 1 d . . .
F36 F 0.2217(4) 0.2612(6) 0.7063(3) 0.216(4) Uani 1 1 d . . .
F16 F 0.3128(7) 1.0180(6) 0.83207(19) 0.253(5) Uani 1 1 d . . .
C51 C 0.0551(7) 0.5667(8) 0.5808(3) 0.144(3) Uani 1 1 d . . .
H51 H 0.0084 0.6124 0.6067 0.173 Uiso 1 1 calc R . .
H51A H 0.0099 0.5090 0.5757 0.173 Uiso 1 1 calc R . .
Cl1 Cl 0.0831(4) 0.6317(3) 0.51518(14) 0.242(2) Uani 1 1 d . . .
Cl2 Cl 0.1655(2) 0.5219(3) 0.6129(2) 0.264(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O12 1.920(2) 2_676 ?
Cu3 O12 1.920(2) . ?
Cu3 O11 1.926(2) . ?
Cu3 O11 1.926(2) 2_676 ?
Cu1 O6 1.920(2) . ?
Cu1 O8 1.936(2) . ?
Cu1 O5 1.943(2) . ?
Cu1 O7 1.946(2) . ?
Cu1 O1 2.264(2) . ?
Cu4 O13 1.911(2) . ?
Cu4 O15 1.917(2) . ?
Cu4 O16 1.961(2) . ?
Cu4 O4 2.031(2) . ?
Cu4 O14 2.092(3) . ?
Cu2 O10 1.922(2) . ?
Cu2 O10 1.922(3) 2_677 ?
Cu2 O9 1.928(3) 2_677 ?
Cu2 O9 1.928(3) . ?
O4 N4 1.292(3) . ?
O1 N1 1.288(3) . ?
O12 C39 1.252(4) . ?
O3 N3 1.273(3) . ?
O11 C37 1.248(4) . ?
O7 C27 1.253(4) . ?
O8 C29 1.256(4) . ?
O13 C47 1.253(4) . ?
N3 C7 1.352(3) . ?
N3 C10 1.501(4) . ?
O10 C34 1.244(5) . ?
O5 C22 1.253(4) . ?
O6 C24 1.251(4) . ?
N4 C7 1.344(3) . ?
N4 C9 1.493(3) . ?
O14 C49 1.244(5) . ?
O15 C42 1.254(4) . ?
N1 C8 1.339(4) . ?
N1 C12 1.504(4) . ?
O9 C32 1.247(5) . ?
O2 N2 1.271(3) . ?
N2 C8 1.358(3) . ?
N2 C11 1.504(4) . ?
O16 C44 1.245(5) . ?
F25 C41 1.314(5) . ?
F30 C46 1.315(5) . ?
F14 C31 1.315(6) . ?
F11 C30 1.328(5) . ?
F22 C40 1.307(5) . ?
F23 C40 1.309(5) . ?
F27 C41 1.305(5) . ?
F21 C36 1.323(5) . ?
F31 C46 1.314(5) . ?
F6 C25 1.323(6) . ?
C7 C6 1.462(4) . ?
F32 C46 1.305(5) . ?
F13 C31 1.330(6) . ?
C1 C6 1.393(4) . ?
C1 C2 1.395(4) . ?
C1 H1 0.9300 . ?
C6 C5 1.399(4) . ?
F24 C40 1.306(5) . ?
C2 C3 1.392(4) . ?
C2 C8 1.464(4) . ?
F12 C30 1.308(6) . ?
F8 C26 1.290(5) . ?
C10 C16 1.515(4) . ?
C10 C15 1.524(5) . ?
C10 C9 1.554(4) . ?
C37 C38 1.384(5) . ?
C37 C36 1.530(5) . ?
F7 C26 1.317(6) . ?
F10 C30 1.294(5) . ?
F5 C25 1.278(6) . ?
F4 C25 1.303(6) . ?
F33 C45 1.291(6) . ?
F20 C36 1.277(5) . ?
C12 C19 1.506(5) . ?
C12 C20 1.529(5) . ?
C12 C11 1.545(4) . ?
C47 C48 1.375(5) . ?
C47 C46 1.528(5) . ?
C39 C38 1.373(5) . ?
C39 C40 1.529(5) . ?
C9 C14 1.514(5) . ?
C9 C13 1.518(5) . ?
C27 C28 1.378(6) . ?
C27 C26 1.521(5) . ?
F26 C41 1.313(6) . ?
C38 H38 0.9300 . ?
C11 C17 1.510(5) . ?
C11 C18 1.529(5) . ?
C5 C4 1.382(5) . ?
C5 H5 0.9300 . ?
C42 C43 1.370(5) . ?
C42 C41 1.528(5) . ?
F9 C26 1.293(6) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C29 C28 1.374(6) . ?
C29 C30 1.537(5) . ?
C49 C48 1.372(6) . ?
C49 C50 1.532(5) . ?
C44 C43 1.380(5) . ?
C44 C45 1.527(5) . ?
C34 C33 1.387(6) . ?
C34 C35 1.517(6) . ?
F28 C45 1.266(6) . ?
F18 C35 1.280(6) . ?
C32 C33 1.376(6) . ?
C32 C31 1.535(6) . ?
C24 C23 1.376(6) . ?
C24 C25 1.536(6) . ?
F3 C21 1.280(6) . ?
F29 C45 1.316(7) . ?
C4 H4 0.9300 . ?
F2 C21 1.259(6) . ?
C22 C23 1.376(6) . ?
C22 C21 1.531(6) . ?
C36 F19 1.276(5) . ?
C28 H28 0.9300 . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C48 H34 0.9300 . ?
F17 C35 1.266(6) . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
F1 C21 1.286(6) . ?
F15 C31 1.270(6) . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
F35 C50 1.227(6) . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C43 H43 0.9300 . ?
C23 H23 0.9300 . ?
C35 F16 1.241(7) . ?
C13 H13 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C50 F36 1.213(7) . ?
C50 F34 1.302(7) . ?
C33 H33 0.9300 . ?
C51 Cl2 1.639(9) . ?
C51 Cl1 1.703(8) . ?
C51 H51 0.9700 . ?
C51 H51A 0.9700 . ?

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
O12 Cu3 O12 180.0 2_676 . ?
O12 Cu3 O11 87.52(10) 2_676 . ?
O12 Cu3 O11 92.48(10) . . ?
O12 Cu3 O11 92.48(10) 2_676 2_676 ?
O12 Cu3 O11 87.52(10) . 2_676 ?
O11 Cu3 O11 180.00(8) . 2_676 ?
O6 Cu1 O8 177.74(12) . . ?
O6 Cu1 O5 92.69(11) . . ?
O8 Cu1 O5 89.00(11) . . ?
O6 Cu1 O7 87.02(11) . . ?
O8 Cu1 O7 92.07(11) . . ?
O5 Cu1 O7 155.43(12) . . ?
O6 Cu1 O1 88.91(10) . . ?
O8 Cu1 O1 89.47(10) . . ?
O5 Cu1 O1 94.28(10) . . ?
O7 Cu1 O1 110.27(10) . . ?
O13 Cu4 O15 175.60(13) . . ?
O13 Cu4 O16 87.63(11) . . ?
O15 Cu4 O16 92.33(11) . . ?
O13 Cu4 O4 86.13(10) . . ?
O15 Cu4 O4 90.85(10) . . ?
O16 Cu4 O4 136.08(12) . . ?
O13 Cu4 O14 91.31(11) . . ?
O15 Cu4 O14 92.51(12) . . ?
O16 Cu4 O14 120.31(13) . . ?
O4 Cu4 O14 103.27(10) . . ?
O10 Cu2 O10 180.00(13) . 2_677 ?
O10 Cu2 O9 87.54(12) . 2_677 ?
O10 Cu2 O9 92.46(12) 2_677 2_677 ?
O10 Cu2 O9 92.46(12) . . ?
O10 Cu2 O9 87.54(12) 2_677 . ?
O9 Cu2 O9 179.999(1) 2_677 . ?
N4 O4 Cu4 121.71(17) . . ?
N1 O1 Cu1 126.83(18) . . ?
C39 O12 Cu3 124.9(2) . . ?
C37 O11 Cu3 124.9(2) . . ?
C27 O7 Cu1 124.9(2) . . ?
C29 O8 Cu1 124.9(2) . . ?
C47 O13 Cu4 125.2(2) . . ?
O3 N3 C7 126.1(2) . . ?
O3 N3 C10 121.2(2) . . ?
C7 N3 C10 112.5(2) . . ?
C34 O10 Cu2 125.2(2) . . ?
C22 O5 Cu1 123.5(2) . . ?
C24 O6 Cu1 124.4(2) . . ?
O4 N4 C7 126.9(2) . . ?
O4 N4 C9 119.5(2) . . ?
C7 N4 C9 113.2(2) . . ?
C49 O14 Cu4 121.4(2) . . ?
C42 O15 Cu4 124.9(2) . . ?
O1 N1 C8 126.5(2) . . ?
O1 N1 C12 120.7(2) . . ?
C8 N1 C12 112.2(2) . . ?
C32 O9 Cu2 124.9(2) . . ?
O2 N2 C8 125.7(3) . . ?
O2 N2 C11 122.2(2) . . ?
C8 N2 C11 111.9(2) . . ?
C44 O16 Cu4 124.4(2) . . ?
N4 C7 N3 107.3(2) . . ?
N4 C7 C6 125.8(2) . . ?
N3 C7 C6 126.9(2) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 120.0(2) . . ?
C5 C6 C7 121.2(2) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C8 121.9(2) . . ?
C1 C2 C8 118.8(2) . . ?
N3 C10 C16 110.0(3) . . ?
N3 C10 C15 106.0(3) . . ?
C16 C10 C15 110.8(3) . . ?
N3 C10 C9 100.6(2) . . ?
C16 C10 C9 114.8(3) . . ?
C15 C10 C9 113.8(3) . . ?
N1 C8 N2 108.1(2) . . ?
N1 C8 C2 126.2(2) . . ?
N2 C8 C2 125.6(3) . . ?
O11 C37 C38 128.0(3) . . ?
O11 C37 C36 113.1(3) . . ?
C38 C37 C36 118.9(3) . . ?
N1 C12 C19 109.9(3) . . ?
N1 C12 C20 105.4(3) . . ?
C19 C12 C20 110.0(3) . . ?
N1 C12 C11 100.4(2) . . ?
C19 C12 C11 116.2(3) . . ?
C20 C12 C11 114.0(3) . . ?
O13 C47 C48 129.3(3) . . ?
O13 C47 C46 112.4(3) . . ?
C48 C47 C46 118.2(3) . . ?
O12 C39 C38 128.4(3) . . ?
O12 C39 C40 112.7(3) . . ?
C38 C39 C40 119.0(3) . . ?
N4 C9 C14 109.7(3) . . ?
N4 C9 C13 105.9(3) . . ?
C14 C9 C13 110.6(3) . . ?
N4 C9 C10 100.0(2) . . ?
C14 C9 C10 114.7(3) . . ?
C13 C9 C10 114.9(3) . . ?
O7 C27 C28 128.1(3) . . ?
O7 C27 C26 113.8(4) . . ?
C28 C27 C26 118.1(3) . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
N2 C11 C17 110.0(3) . . ?
N2 C11 C18 106.2(3) . . ?
C17 C11 C18 110.9(3) . . ?
N2 C11 C12 100.6(2) . . ?
C17 C11 C12 115.2(3) . . ?
C18 C11 C12 113.1(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
O15 C42 C43 128.7(3) . . ?
O15 C42 C41 113.3(3) . . ?
C43 C42 C41 118.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
F24 C40 F22 107.5(4) . . ?
F24 C40 F23 108.5(4) . . ?
F22 C40 F23 105.3(4) . . ?
F24 C40 C39 110.6(3) . . ?
F22 C40 C39 113.8(4) . . ?
F23 C40 C39 110.9(3) . . ?
O8 C29 C28 128.3(3) . . ?
O8 C29 C30 112.9(4) . . ?
C28 C29 C30 118.8(3) . . ?
O14 C49 C48 128.5(3) . . ?
O14 C49 C50 113.4(4) . . ?
C48 C49 C50 118.1(4) . . ?
O16 C44 C43 128.0(3) . . ?
O16 C44 C45 114.3(3) . . ?
C43 C44 C45 117.6(4) . . ?
O10 C34 C33 128.1(4) . . ?
O10 C34 C35 114.5(4) . . ?
C33 C34 C35 117.5(4) . . ?
O9 C32 C33 128.4(4) . . ?
O9 C32 C31 113.7(4) . . ?
C33 C32 C31 117.9(4) . . ?
O6 C24 C23 127.9(3) . . ?
O6 C24 C25 112.8(4) . . ?
C23 C24 C25 119.3(4) . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
O5 C22 C23 128.1(4) . . ?
O5 C22 C21 114.0(4) . . ?
C23 C22 C21 117.9(4) . . ?
F19 C36 F20 108.8(5) . . ?
F19 C36 F21 105.0(4) . . ?
F20 C36 F21 105.4(4) . . ?
F19 C36 C37 111.3(4) . . ?
F20 C36 C37 113.0(3) . . ?
F21 C36 C37 113.0(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C10 C16 H16 109.5 . . ?
C10 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C49 C48 C47 122.9(4) . . ?
C49 C48 H34 118.6 . . ?
C47 C48 H34 118.6 . . ?
C9 C14 H14 109.5 . . ?
C9 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
F10 C30 F12 108.1(4) . . ?
F10 C30 F11 107.9(4) . . ?
F12 C30 F11 106.0(4) . . ?
F10 C30 C29 113.2(4) . . ?
F12 C30 C29 112.4(4) . . ?
F11 C30 C29 108.9(4) . . ?
C10 C15 H15 109.5 . . ?
C10 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
F32 C46 F31 109.3(4) . . ?
F32 C46 F30 106.6(4) . . ?
F31 C46 F30 104.8(4) . . ?
F32 C46 C47 113.4(3) . . ?
F31 C46 C47 109.9(3) . . ?
F30 C46 C47 112.3(3) . . ?
C12 C20 H20 109.5 . . ?
C12 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C18 H18 109.5 . . ?
C11 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C19 H19 109.5 . . ?
C12 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C17 H17 109.5 . . ?
C11 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C42 C43 C44 121.6(4) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
F2 C21 F3 109.0(5) . . ?
F2 C21 F1 105.4(5) . . ?
F3 C21 F1 103.0(6) . . ?
F2 C21 C22 112.3(5) . . ?
F3 C21 C22 112.9(4) . . ?
F1 C21 C22 113.6(4) . . ?
F8 C26 F9 110.3(4) . . ?
F8 C26 F7 105.8(5) . . ?
F9 C26 F7 104.3(4) . . ?
F8 C26 C27 112.9(3) . . ?
F9 C26 C27 113.2(4) . . ?
F7 C26 C27 109.7(3) . . ?
F16 C35 F17 106.7(6) . . ?
F16 C35 F18 104.8(6) . . ?
F17 C35 F18 105.0(5) . . ?
F16 C35 C34 111.4(4) . . ?
F17 C35 C34 112.7(4) . . ?
F18 C35 C34 115.5(4) . . ?
C9 C13 H13 109.5 . . ?
C9 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
F27 C41 F26 104.9(4) . . ?
F27 C41 F25 108.7(4) . . ?
F26 C41 F25 106.9(4) . . ?
F27 C41 C42 113.6(3) . . ?
F26 C41 C42 110.3(4) . . ?
F25 C41 C42 112.0(3) . . ?
F5 C25 F4 109.7(5) . . ?
F5 C25 F6 106.4(5) . . ?
F4 C25 F6 105.5(4) . . ?
F5 C25 C24 111.1(4) . . ?
F4 C25 C24 113.1(4) . . ?
F6 C25 C24 110.7(4) . . ?
F36 C50 F35 109.9(6) . . ?
F36 C50 F34 102.6(6) . . ?
F35 C50 F34 103.4(6) . . ?
F36 C50 C49 113.4(5) . . ?
F35 C50 C49 113.2(4) . . ?
F34 C50 C49 113.4(4) . . ?
C32 C33 C34 120.9(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
F15 C31 F14 108.7(5) . . ?
F15 C31 F13 108.3(5) . . ?
F14 C31 F13 103.8(4) . . ?
F15 C31 C32 113.3(4) . . ?
F14 C31 C32 112.3(4) . . ?
F13 C31 C32 109.9(4) . . ?
F28 C45 F33 109.1(5) . . ?
F28 C45 F29 108.3(6) . . ?
F33 C45 F29 103.7(5) . . ?
F28 C45 C44 113.5(4) . . ?
F33 C45 C44 112.5(4) . . ?
F29 C45 C44 109.1(4) . . ?
Cl2 C51 Cl1 116.8(5) . . ?
Cl2 C51 H51 108.1 . . ?
Cl1 C51 H51 108.1 . . ?
Cl2 C51 H51A 108.1 . . ?
Cl1 C51 H51A 108.1 . . ?
H51 C51 H51A 107.3 . . ?

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
O13 Cu4 O4 N4 176.0(2) . . . . ?
O15 Cu4 O4 N4 -7.3(2) . . . . ?
O16 Cu4 O4 N4 -101.5(2) . . . . ?
O14 Cu4 O4 N4 85.5(2) . . . . ?
O6 Cu1 O1 N1 177.7(2) . . . . ?
O8 Cu1 O1 N1 -3.8(2) . . . . ?
O5 Cu1 O1 N1 85.1(2) . . . . ?
O7 Cu1 O1 N1 -95.8(2) . . . . ?
O12 Cu3 O12 C39 -138(14) 2_676 . . . ?
O11 Cu3 O12 C39 5.5(3) . . . . ?
O11 Cu3 O12 C39 -174.5(3) 2_676 . . . ?
O12 Cu3 O11 C37 173.1(3) 2_676 . . . ?
O12 Cu3 O11 C37 -6.9(3) . . . . ?
O11 Cu3 O11 C37 83(22) 2_676 . . . ?
O6 Cu1 O7 C27 178.9(3) . . . . ?
O8 Cu1 O7 C27 0.9(3) . . . . ?
O5 Cu1 O7 C27 -91.2(4) . . . . ?
O1 Cu1 O7 C27 91.1(3) . . . . ?
O6 Cu1 O8 C29 -63(3) . . . . ?
O5 Cu1 O8 C29 158.5(3) . . . . ?
O7 Cu1 O8 C29 3.1(3) . . . . ?
O1 Cu1 O8 C29 -107.2(3) . . . . ?
O15 Cu4 O13 C47 -138.8(13) . . . . ?
O16 Cu4 O13 C47 131.6(3) . . . . ?
O4 Cu4 O13 C47 -91.9(3) . . . . ?
O14 Cu4 O13 C47 11.3(3) . . . . ?
O10 Cu2 O10 C34 -75(23) 2_677 . . . ?
O9 Cu2 O10 C34 -179.5(3) 2_677 . . . ?
O9 Cu2 O10 C34 0.5(3) . . . . ?
O6 Cu1 O5 C22 -12.0(3) . . . . ?
O8 Cu1 O5 C22 166.5(3) . . . . ?
O7 Cu1 O5 C22 -100.7(4) . . . . ?
O1 Cu1 O5 C22 77.1(3) . . . . ?
O8 Cu1 O6 C24 -126(3) . . . . ?
O5 Cu1 O6 C24 12.2(3) . . . . ?
O7 Cu1 O6 C24 167.6(3) . . . . ?
O1 Cu1 O6 C24 -82.1(3) . . . . ?
Cu4 O4 N4 C7 75.7(3) . . . . ?
Cu4 O4 N4 C9 -112.0(2) . . . . ?
O13 Cu4 O14 C49 -10.3(3) . . . . ?
O15 Cu4 O14 C49 167.5(3) . . . . ?
O16 Cu4 O14 C49 -98.4(3) . . . . ?
O4 Cu4 O14 C49 76.0(3) . . . . ?
O13 Cu4 O15 C42 -88.4(14) . . . . ?
O16 Cu4 O15 C42 1.1(3) . . . . ?
O4 Cu4 O15 C42 -135.1(3) . . . . ?
O14 Cu4 O15 C42 121.5(3) . . . . ?
Cu1 O1 N1 C8 77.7(3) . . . . ?
Cu1 O1 N1 C12 -111.9(3) . . . . ?
O10 Cu2 O9 C32 -2.1(3) . . . . ?
O10 Cu2 O9 C32 177.9(3) 2_677 . . . ?
O9 Cu2 O9 C32 -109(18) 2_677 . . . ?
O13 Cu4 O16 C44 175.3(4) . . . . ?
O15 Cu4 O16 C44 -0.3(4) . . . . ?
O4 Cu4 O16 C44 93.4(4) . . . . ?
O14 Cu4 O16 C44 -94.6(4) . . . . ?
O4 N4 C7 N3 -175.9(3) . . . . ?
C9 N4 C7 N3 11.5(3) . . . . ?
O4 N4 C7 C6 4.9(5) . . . . ?
C9 N4 C7 C6 -167.8(3) . . . . ?
O3 N3 C7 N4 -179.0(3) . . . . ?
C10 N3 C7 N4 6.4(3) . . . . ?
O3 N3 C7 C6 0.3(5) . . . . ?
C10 N3 C7 C6 -174.4(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
N4 C7 C6 C1 15.0(5) . . . . ?
N3 C7 C6 C1 -164.1(3) . . . . ?
N4 C7 C6 C5 -165.9(3) . . . . ?
N3 C7 C6 C5 15.0(5) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
C6 C1 C2 C8 177.6(3) . . . . ?
O3 N3 C10 C16 43.6(4) . . . . ?
C7 N3 C10 C16 -141.4(3) . . . . ?
O3 N3 C10 C15 -76.2(3) . . . . ?
C7 N3 C10 C15 98.7(3) . . . . ?
O3 N3 C10 C9 165.1(3) . . . . ?
C7 N3 C10 C9 -19.9(3) . . . . ?
O1 N1 C8 N2 -176.7(3) . . . . ?
C12 N1 C8 N2 12.2(3) . . . . ?
O1 N1 C8 C2 6.4(5) . . . . ?
C12 N1 C8 C2 -164.7(3) . . . . ?
O2 N2 C8 N1 -178.5(3) . . . . ?
C11 N2 C8 N1 5.9(3) . . . . ?
O2 N2 C8 C2 -1.6(5) . . . . ?
C11 N2 C8 C2 -177.1(3) . . . . ?
C3 C2 C8 N1 -160.2(3) . . . . ?
C1 C2 C8 N1 21.5(4) . . . . ?
C3 C2 C8 N2 23.4(5) . . . . ?
C1 C2 C8 N2 -154.8(3) . . . . ?
Cu3 O11 C37 C38 6.4(5) . . . . ?
Cu3 O11 C37 C36 -172.8(2) . . . . ?
O1 N1 C12 C19 41.5(4) . . . . ?
C8 N1 C12 C19 -146.9(3) . . . . ?
O1 N1 C12 C20 -77.0(3) . . . . ?
C8 N1 C12 C20 94.6(3) . . . . ?
O1 N1 C12 C11 164.4(3) . . . . ?
C8 N1 C12 C11 -24.0(3) . . . . ?
Cu4 O13 C47 C48 -6.3(6) . . . . ?
Cu4 O13 C47 C46 176.5(2) . . . . ?
Cu3 O12 C39 C38 -3.5(5) . . . . ?
Cu3 O12 C39 C40 176.3(2) . . . . ?
O4 N4 C9 C14 42.8(4) . . . . ?
C7 N4 C9 C14 -144.0(3) . . . . ?
O4 N4 C9 C13 -76.6(3) . . . . ?
C7 N4 C9 C13 96.6(3) . . . . ?
O4 N4 C9 C10 163.7(2) . . . . ?
C7 N4 C9 C10 -23.0(3) . . . . ?
N3 C10 C9 N4 23.4(3) . . . . ?
C16 C10 C9 N4 141.4(3) . . . . ?
C15 C10 C9 N4 -89.4(3) . . . . ?
N3 C10 C9 C14 140.6(3) . . . . ?
C16 C10 C9 C14 -101.3(3) . . . . ?
C15 C10 C9 C14 27.8(4) . . . . ?
N3 C10 C9 C13 -89.4(3) . . . . ?
C16 C10 C9 C13 28.6(4) . . . . ?
C15 C10 C9 C13 157.7(3) . . . . ?
Cu1 O7 C27 C28 -5.3(5) . . . . ?
Cu1 O7 C27 C26 172.2(2) . . . . ?
O12 C39 C38 C37 0.4(6) . . . . ?
C40 C39 C38 C37 -179.3(3) . . . . ?
O11 C37 C38 C39 -2.0(6) . . . . ?
C36 C37 C38 C39 177.1(3) . . . . ?
O2 N2 C11 C17 42.1(4) . . . . ?
C8 N2 C11 C17 -142.1(3) . . . . ?
O2 N2 C11 C18 -77.9(4) . . . . ?
C8 N2 C11 C18 97.9(3) . . . . ?
O2 N2 C11 C12 164.1(3) . . . . ?
C8 N2 C11 C12 -20.2(3) . . . . ?
N1 C12 C11 N2 24.2(3) . . . . ?
C19 C12 C11 N2 142.7(3) . . . . ?
C20 C12 C11 N2 -87.9(3) . . . . ?
N1 C12 C11 C17 142.4(3) . . . . ?
C19 C12 C11 C17 -99.1(4) . . . . ?
C20 C12 C11 C17 30.3(4) . . . . ?
N1 C12 C11 C18 -88.6(3) . . . . ?
C19 C12 C11 C18 29.8(4) . . . . ?
C20 C12 C11 C18 159.3(3) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C7 C6 C5 C4 -179.6(4) . . . . ?
Cu4 O15 C42 C43 -1.4(6) . . . . ?
Cu4 O15 C42 C41 178.5(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C8 C2 C3 C4 -178.8(3) . . . . ?
O12 C39 C40 F24 60.6(5) . . . . ?
C38 C39 C40 F24 -119.7(4) . . . . ?
O12 C39 C40 F22 -178.4(3) . . . . ?
C38 C39 C40 F22 1.4(5) . . . . ?
O12 C39 C40 F23 -59.9(4) . . . . ?
C38 C39 C40 F23 119.9(4) . . . . ?
Cu1 O8 C29 C28 -3.4(6) . . . . ?
Cu1 O8 C29 C30 176.8(3) . . . . ?
Cu4 O14 C49 C48 4.1(6) . . . . ?
Cu4 O14 C49 C50 -175.7(3) . . . . ?
Cu4 O16 C44 C43 -0.3(7) . . . . ?
Cu4 O16 C44 C45 -177.7(3) . . . . ?
Cu2 O10 C34 C33 2.4(6) . . . . ?
Cu2 O10 C34 C35 -177.2(3) . . . . ?
Cu2 O9 C32 C33 0.9(6) . . . . ?
Cu2 O9 C32 C31 178.9(3) . . . . ?
Cu1 O6 C24 C23 -6.7(6) . . . . ?
Cu1 O6 C24 C25 175.5(3) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C6 C5 C4 C3 -0.8(7) . . . . ?
Cu1 O5 C22 C23 6.4(6) . . . . ?
Cu1 O5 C22 C21 -174.4(3) . . . . ?
O11 C37 C36 F19 -78.2(5) . . . . ?
C38 C37 C36 F19 102.6(5) . . . . ?
O11 C37 C36 F20 44.6(5) . . . . ?
C38 C37 C36 F20 -134.6(4) . . . . ?
O11 C37 C36 F21 164.1(4) . . . . ?
C38 C37 C36 F21 -15.1(5) . . . . ?
O8 C29 C28 C27 -1.0(6) . . . . ?
C30 C29 C28 C27 178.8(4) . . . . ?
O7 C27 C28 C29 5.9(6) . . . . ?
C26 C27 C28 C29 -171.5(3) . . . . ?
O14 C49 C48 C47 5.5(7) . . . . ?
C50 C49 C48 C47 -174.7(4) . . . . ?
O13 C47 C48 C49 -4.8(7) . . . . ?
C46 C47 C48 C49 172.2(4) . . . . ?
O8 C29 C30 F10 161.8(4) . . . . ?
C28 C29 C30 F10 -18.1(6) . . . . ?
O8 C29 C30 F12 38.9(5) . . . . ?
C28 C29 C30 F12 -140.9(4) . . . . ?
O8 C29 C30 F11 -78.3(5) . . . . ?
C28 C29 C30 F11 101.9(4) . . . . ?
O13 C47 C46 F32 -164.3(4) . . . . ?
C48 C47 C46 F32 18.2(6) . . . . ?
O13 C47 C46 F31 73.0(4) . . . . ?
C48 C47 C46 F31 -104.5(4) . . . . ?
O13 C47 C46 F30 -43.3(5) . . . . ?
C48 C47 C46 F30 139.2(4) . . . . ?
O15 C42 C43 C44 0.7(7) . . . . ?
C41 C42 C43 C44 -179.2(4) . . . . ?
O16 C44 C43 C42 0.3(8) . . . . ?
C45 C44 C43 C42 177.7(4) . . . . ?
O5 C22 C23 C24 3.8(7) . . . . ?
C21 C22 C23 C24 -175.4(4) . . . . ?
O6 C24 C23 C22 -3.7(7) . . . . ?
C25 C24 C23 C22 174.0(4) . . . . ?
O5 C22 C21 F2 -92.1(6) . . . . ?
C23 C22 C21 F2 87.1(6) . . . . ?
O5 C22 C21 F3 144.1(5) . . . . ?
C23 C22 C21 F3 -36.6(7) . . . . ?
O5 C22 C21 F1 27.3(7) . . . . ?
C23 C22 C21 F1 -153.4(5) . . . . ?
O7 C27 C26 F8 38.7(5) . . . . ?
C28 C27 C26 F8 -143.5(4) . . . . ?
O7 C27 C26 F9 164.9(4) . . . . ?
C28 C27 C26 F9 -17.3(6) . . . . ?
O7 C27 C26 F7 -79.1(4) . . . . ?
C28 C27 C26 F7 98.7(5) . . . . ?
O10 C34 C35 F16 84.4(7) . . . . ?
C33 C34 C35 F16 -95.2(7) . . . . ?
O10 C34 C35 F17 -35.5(7) . . . . ?
C33 C34 C35 F17 144.8(5) . . . . ?
O10 C34 C35 F18 -156.1(5) . . . . ?
C33 C34 C35 F18 24.2(7) . . . . ?
O15 C42 C41 F27 -170.7(4) . . . . ?
C43 C42 C41 F27 9.2(6) . . . . ?
O15 C42 C41 F26 71.8(5) . . . . ?
C43 C42 C41 F26 -108.3(5) . . . . ?
O15 C42 C41 F25 -47.1(5) . . . . ?
C43 C42 C41 F25 132.8(4) . . . . ?
O6 C24 C25 F5 62.4(6) . . . . ?
C23 C24 C25 F5 -115.7(5) . . . . ?
O6 C24 C25 F4 -173.8(4) . . . . ?
C23 C24 C25 F4 8.2(7) . . . . ?
O6 C24 C25 F6 -55.6(5) . . . . ?
C23 C24 C25 F6 126.3(5) . . . . ?
O14 C49 C50 F36 -66.1(7) . . . . ?
C48 C49 C50 F36 114.1(7) . . . . ?
O14 C49 C50 F35 60.0(7) . . . . ?
C48 C49 C50 F35 -119.8(6) . . . . ?
O14 C49 C50 F34 177.4(5) . . . . ?
C48 C49 C50 F34 -2.5(7) . . . . ?
O9 C32 C33 C34 2.5(7) . . . . ?
C31 C32 C33 C34 -175.5(4) . . . . ?
O10 C34 C33 C32 -4.3(7) . . . . ?
C35 C34 C33 C32 175.3(4) . . . . ?
O9 C32 C31 F15 166.4(5) . . . . ?
C33 C32 C31 F15 -15.4(7) . . . . ?
O9 C32 C31 F14 42.7(6) . . . . ?
C33 C32 C31 F14 -139.1(4) . . . . ?
O9 C32 C31 F13 -72.3(5) . . . . ?
C33 C32 C31 F13 106.0(5) . . . . ?
O16 C44 C45 F28 -150.7(5) . . . . ?
C43 C44 C45 F28 31.5(8) . . . . ?
O16 C44 C45 F33 -26.2(7) . . . . ?
C43 C44 C45 F33 156.1(5) . . . . ?
O16 C44 C45 F29 88.4(6) . . . . ?
C43 C44 C45 F29 -89.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_CC100K
_database_code_depnum_ccdc_archive 'CCDC 1560329'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H36 Cl2 Cu3 F36 N4 O16'
_chemical_formula_weight         1906.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4818(6)
_cell_length_b                   12.8334(7)
_cell_length_c                   23.0847(12)
_cell_angle_alpha                86.454(2)
_cell_angle_beta                 82.297(2)
_cell_angle_gamma                86.259(2)
_cell_volume                     3358.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9621
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1886
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            120063
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         28.76
_reflns_number_total             17182
_reflns_number_gt                14660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+9.6248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17182
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.5000 0.0000 0.5000 0.01394(9) Uani 1 2 d S . .
Cu1 Cu 0.05982(3) 0.37438(2) 0.241025(14) 0.01593(8) Uani 1 1 d . . .
Cu4 Cu 0.55889(3) 0.45799(3) 0.242299(14) 0.01643(8) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.0000 0.01718(10) Uani 1 2 d S . .
F20 F 0.95067(15) -0.06803(15) 0.44872(9) 0.0272(4) Uani 1 1 d . . .
F27 F 0.80854(17) 0.10680(14) 0.26791(8) 0.0280(4) Uani 1 1 d . . .
Cl1 Cl -0.17031(13) 0.47501(16) 0.38742(12) 0.1075(7) Uani 1 1 d . . .
F12 F 0.15905(17) 0.07042(14) 0.13653(8) 0.0268(4) Uani 1 1 d . . .
F26 F 0.67253(16) 0.15420(15) 0.33684(8) 0.0272(4) Uani 1 1 d . . .
F7 F 0.00327(16) 0.15279(15) 0.41016(8) 0.0273(4) Uani 1 1 d . . .
O4 O 0.41516(17) 0.43960(14) 0.30042(8) 0.0144(4) Uani 1 1 d . . .
F25 F 0.83611(17) 0.23058(16) 0.32269(9) 0.0298(4) Uani 1 1 d . . .
F10 F -0.02807(18) 0.10038(16) 0.14108(9) 0.0334(5) Uani 1 1 d . . .
F33 F 0.27117(17) 0.67308(15) 0.18004(8) 0.0278(4) Uani 1 1 d . . .
F23 F 0.82705(15) 0.17973(15) 0.58858(9) 0.0294(4) Uani 1 1 d . . .
O12 O 0.57196(16) 0.08979(14) 0.54691(8) 0.0148(4) Uani 1 1 d . . .
F13 F 0.78056(19) 0.25391(14) -0.04443(8) 0.0313(4) Uani 1 1 d . . .
F28 F 0.7174(2) 0.40067(16) 0.05421(8) 0.0323(4) Uani 1 1 d . . .
F15 F 0.82137(19) 0.14020(15) -0.10899(8) 0.0316(4) Uani 1 1 d . . .
F8 F 0.17826(17) 0.20362(16) 0.40549(8) 0.0307(4) Uani 1 1 d . . .
F11 F 0.0417(2) -0.01980(14) 0.19796(9) 0.0334(5) Uani 1 1 d . . .
O11 O 0.64747(16) -0.03694(15) 0.45341(8) 0.0163(4) Uani 1 1 d . . .
Cl2 Cl -0.0748(2) 0.36337(13) 0.48528(8) 0.1069(8) Uani 1 1 d . . .
O7 O 0.09547(18) 0.29154(15) 0.31091(9) 0.0181(4) Uani 1 1 d . . .
F6 F 0.20854(18) 0.65534(16) 0.30905(9) 0.0329(4) Uani 1 1 d . . .
O1 O 0.22970(17) 0.40560(14) 0.18291(8) 0.0150(4) Uani 1 1 d . . .
O6 O 0.08181(19) 0.49640(15) 0.28228(9) 0.0207(4) Uani 1 1 d . . .
F9 F 0.1506(2) 0.04948(15) 0.37953(9) 0.0361(5) Uani 1 1 d . . .
F21 F 0.82993(17) -0.16551(15) 0.41805(10) 0.0356(5) Uani 1 1 d . . .
F24 F 0.67251(19) 0.13286(16) 0.64428(8) 0.0320(4) Uani 1 1 d . . .
O10 O 0.58044(18) -0.04981(15) 0.06574(9) 0.0185(4) Uani 1 1 d . . .
O5 O -0.03811(18) 0.45249(15) 0.18876(9) 0.0185(4) Uani 1 1 d . . .
O8 O 0.04691(19) 0.25008(15) 0.19868(9) 0.0190(4) Uani 1 1 d . . .
F30 F 0.64394(19) 0.25159(17) 0.07429(9) 0.0343(5) Uani 1 1 d . . .
F31 F 0.41825(19) 0.73711(17) 0.12536(8) 0.0350(5) Uani 1 1 d . . .
O9 O 0.63178(18) 0.07968(16) -0.03543(9) 0.0203(4) Uani 1 1 d . . .
O15 O 0.64229(18) 0.34417(15) 0.28012(8) 0.0182(4) Uani 1 1 d . . .
F29 F 0.82928(18) 0.26706(19) 0.07627(8) 0.0383(5) Uani 1 1 d . . .
F22 F 0.66110(19) 0.26522(14) 0.58297(10) 0.0345(5) Uani 1 1 d . . .
F32 F 0.3374(2) 0.81682(15) 0.20145(10) 0.0405(5) Uani 1 1 d . . .
O13 O 0.46572(19) 0.56415(15) 0.20470(9) 0.0193(4) Uani 1 1 d . . .
O16 O 0.6314(2) 0.41908(16) 0.16339(9) 0.0227(4) Uani 1 1 d . . .
O14 O 0.64816(19) 0.57258(16) 0.27922(9) 0.0209(4) Uani 1 1 d . . .
F4 F 0.0797(2) 0.76816(15) 0.28040(11) 0.0431(6) Uani 1 1 d . . .
F19 F 0.86736(18) -0.01760(18) 0.37309(8) 0.0347(5) Uani 1 1 d . . .
O3 O 0.42772(19) 0.13417(14) 0.41836(8) 0.0181(4) Uani 1 1 d . . .
O2 O 0.41947(19) 0.14263(16) 0.06981(9) 0.0214(4) Uani 1 1 d . . .
F17 F 0.83760(19) -0.0976(2) 0.12600(10) 0.0449(6) Uani 1 1 d . . .
F1 F -0.1196(2) 0.52769(17) 0.09404(9) 0.0394(5) Uani 1 1 d . . .
F3 F -0.22467(19) 0.6235(2) 0.15523(10) 0.0455(6) Uani 1 1 d . . .
F5 F 0.0330(2) 0.66478(19) 0.35549(10) 0.0464(6) Uani 1 1 d . . .
F2 F -0.0670(2) 0.68008(18) 0.10677(10) 0.0455(6) Uani 1 1 d . . .
F14 F 0.92367(19) 0.1404(2) -0.03712(11) 0.0501(7) Uani 1 1 d . . .
N1 N 0.2753(2) 0.35222(17) 0.13882(9) 0.0130(4) Uani 1 1 d . . .
N4 N 0.4173(2) 0.37351(17) 0.34518(9) 0.0130(4) Uani 1 1 d . . .
N3 N 0.4281(2) 0.23029(17) 0.40043(9) 0.0128(4) Uani 1 1 d . . .
N2 N 0.3621(2) 0.22723(17) 0.08497(10) 0.0145(4) Uani 1 1 d . . .
F16 F 0.7005(3) -0.0027(2) 0.17019(10) 0.0634(9) Uani 1 1 d . . .
F18 F 0.6698(2) -0.1582(2) 0.14976(12) 0.0634(9) Uani 1 1 d . . .
C37 C 0.7466(2) -0.0137(2) 0.46446(11) 0.0131(5) Uani 1 1 d . . .
C1 C 0.3740(2) 0.25776(19) 0.24336(11) 0.0125(5) Uani 1 1 d . . .
H1 H 0.3538 0.3291 0.2426 0.015 Uiso 1 1 calc R . .
C39 C 0.6812(2) 0.09824(19) 0.54465(11) 0.0128(5) Uani 1 1 d . . .
C7 C 0.4180(2) 0.26810(19) 0.34497(11) 0.0122(5) Uani 1 1 d . . .
C49 C 0.6098(3) 0.6659(2) 0.27918(12) 0.0190(5) Uani 1 1 d . A .
C38 C 0.7718(2) 0.0523(2) 0.50627(12) 0.0153(5) Uani 1 1 d . . .
H38 H 0.8496 0.0659 0.5086 0.018 Uiso 1 1 calc R . .
C6 C 0.4096(2) 0.2074(2) 0.29402(11) 0.0127(5) Uani 1 1 d . . .
C2 C 0.3686(2) 0.2016(2) 0.19363(11) 0.0132(5) Uani 1 1 d . . .
C42 C 0.7049(2) 0.2726(2) 0.25379(12) 0.0166(5) Uani 1 1 d . . .
C27 C 0.0998(2) 0.1932(2) 0.31584(12) 0.0160(5) Uani 1 1 d . . .
C22 C -0.0447(2) 0.5510(2) 0.18326(12) 0.0171(5) Uani 1 1 d . . .
C47 C 0.4560(3) 0.6593(2) 0.21633(12) 0.0174(5) Uani 1 1 d . . .
C44 C 0.6936(3) 0.3371(2) 0.15362(12) 0.0184(5) Uani 1 1 d . . .
C12 C 0.2822(2) 0.4007(2) 0.07743(11) 0.0145(5) Uani 1 1 d . . .
C4 C 0.4315(3) 0.0442(2) 0.24600(13) 0.0209(6) Uani 1 1 d . . .
H4 H 0.4499 -0.0275 0.2471 0.025 Uiso 1 1 calc R . .
C9 C 0.4061(2) 0.4134(2) 0.40541(11) 0.0148(5) Uani 1 1 d . . .
C24 C 0.0573(3) 0.5885(2) 0.26409(13) 0.0204(6) Uani 1 1 d . . .
C16 C 0.5826(2) 0.3067(2) 0.44234(12) 0.0183(5) Uani 1 1 d . . .
H16 H 0.6061 0.2377 0.4566 0.027 Uiso 1 1 calc R . .
H16A H 0.6018 0.3571 0.4681 0.027 Uiso 1 1 calc R . .
H16B H 0.6232 0.3205 0.4038 0.027 Uiso 1 1 calc R . .
C8 C 0.3349(2) 0.2582(2) 0.14083(11) 0.0136(5) Uani 1 1 d . . .
C29 C 0.0655(2) 0.1576(2) 0.21827(12) 0.0165(5) Uani 1 1 d . . .
C21 C -0.1149(3) 0.5962(2) 0.13407(13) 0.0215(6) Uani 1 1 d . . .
C18 C 0.1680(3) 0.4634(2) 0.06941(12) 0.0204(6) Uani 1 1 d . . .
H18 H 0.1025 0.4213 0.0828 0.031 Uiso 1 1 calc R . .
H18A H 0.1673 0.4837 0.0287 0.031 Uiso 1 1 calc R . .
H18B H 0.1620 0.5248 0.0916 0.031 Uiso 1 1 calc R . .
C34 C 0.6834(3) -0.0292(2) 0.07194(12) 0.0171(5) Uani 1 1 d . . .
C26 C 0.1092(3) 0.1483(2) 0.37853(13) 0.0203(6) Uani 1 1 d . . .
C41 C 0.7558(3) 0.1892(2) 0.29535(12) 0.0197(5) Uani 1 1 d . . .
C5 C 0.4380(3) 0.0989(2) 0.29528(12) 0.0176(5) Uani 1 1 d . . .
H5 H 0.4609 0.0643 0.3289 0.021 Uiso 1 1 calc R . .
C40 C 0.7120(2) 0.1697(2) 0.59067(13) 0.0173(5) Uani 1 1 d . . .
C3 C 0.3984(3) 0.0938(2) 0.19509(12) 0.0173(5) Uani 1 1 d . . .
H3 H 0.3960 0.0559 0.1623 0.021 Uiso 1 1 calc R . .
C11 C 0.3061(2) 0.3006(2) 0.04176(11) 0.0159(5) Uani 1 1 d . . .
C10 C 0.4496(2) 0.3143(2) 0.44007(11) 0.0144(5) Uani 1 1 d . . .
C19 C 0.3903(3) 0.3123(2) -0.01482(12) 0.0231(6) Uani 1 1 d . . .
H19 H 0.4662 0.3288 -0.0060 0.035 Uiso 1 1 calc R . .
H19A H 0.3603 0.3676 -0.0397 0.035 Uiso 1 1 calc R . .
H19B H 0.3976 0.2480 -0.0345 0.035 Uiso 1 1 calc R . .
C32 C 0.7283(3) 0.0814(2) -0.01583(13) 0.0193(5) Uani 1 1 d . . .
C35 C 0.7232(3) -0.0743(2) 0.13014(13) 0.0229(6) Uani 1 1 d . . .
C28 C 0.0922(2) 0.1223(2) 0.27352(12) 0.0180(5) Uani 1 1 d . . .
H28 H 0.1051 0.0511 0.2821 0.022 Uiso 1 1 calc R . .
C48 C 0.5156(3) 0.7124(2) 0.25221(13) 0.0222(6) Uani 1 1 d . . .
H48 H 0.4924 0.7820 0.2588 0.027 Uiso 1 1 calc R . .
C13 C 0.2757(3) 0.4465(2) 0.42129(13) 0.0229(6) Uani 1 1 d . . .
H13 H 0.2530 0.5005 0.3936 0.034 Uiso 1 1 calc R . .
H13A H 0.2634 0.4725 0.4599 0.034 Uiso 1 1 calc R . .
H13B H 0.2291 0.3874 0.4203 0.034 Uiso 1 1 calc R . .
C20 C 0.3857(3) 0.4717(2) 0.07071(12) 0.0190(5) Uani 1 1 d . . .
H20 H 0.3719 0.5229 0.0998 0.028 Uiso 1 1 calc R . .
H20A H 0.3933 0.5064 0.0324 0.028 Uiso 1 1 calc R . .
H20B H 0.4568 0.4304 0.0756 0.028 Uiso 1 1 calc R . .
C46 C 0.3690(3) 0.7229(2) 0.18071(13) 0.0222(6) Uani 1 1 d . . .
C14 C 0.4814(3) 0.5073(2) 0.40465(13) 0.0209(6) Uani 1 1 d . . .
H14 H 0.5604 0.4888 0.3877 0.031 Uiso 1 1 calc R . .
H14A H 0.4818 0.5275 0.4440 0.031 Uiso 1 1 calc R . .
H14B H 0.4493 0.5645 0.3819 0.031 Uiso 1 1 calc R . .
C36 C 0.8500(2) -0.0677(2) 0.42561(12) 0.0177(5) Uani 1 1 d . . .
C15 C 0.3806(3) 0.2950(2) 0.50039(12) 0.0191(5) Uani 1 1 d . . .
H15 H 0.3002 0.2842 0.4964 0.029 Uiso 1 1 calc R . .
H15A H 0.3837 0.3545 0.5233 0.029 Uiso 1 1 calc R . .
H15B H 0.4145 0.2340 0.5195 0.029 Uiso 1 1 calc R . .
C30 C 0.0582(3) 0.0749(2) 0.17336(13) 0.0202(6) Uani 1 1 d . . .
C50 C 0.6773(3) 0.7378(2) 0.31264(14) 0.0251(6) Uani 1 1 d . . .
C17 C 0.1933(3) 0.2518(2) 0.03098(13) 0.0232(6) Uani 1 1 d . . .
H17 H 0.2121 0.1822 0.0183 0.035 Uiso 1 1 calc R . .
H17A H 0.1577 0.2933 0.0013 0.035 Uiso 1 1 calc R . .
H17B H 0.1395 0.2494 0.0666 0.035 Uiso 1 1 calc R . .
C45 C 0.7231(3) 0.3144(2) 0.08849(13) 0.0228(6) Uani 1 1 d . . .
C23 C 0.0004(3) 0.6223(2) 0.21620(13) 0.0220(6) Uani 1 1 d . . .
H23 H -0.0076 0.6935 0.2061 0.026 Uiso 1 1 calc R . .
C25 C 0.0945(3) 0.6714(2) 0.30265(15) 0.0268(6) Uani 1 1 d . . .
C33 C 0.7626(3) 0.0292(2) 0.03465(13) 0.0218(6) Uani 1 1 d . . .
H33 H 0.8389 0.0336 0.0433 0.026 Uiso 1 1 calc R . .
C31 C 0.8157(3) 0.1540(2) -0.05228(14) 0.0241(6) Uani 1 1 d . . .
C43 C 0.7334(3) 0.2619(2) 0.19406(13) 0.0205(6) Uani 1 1 d . . .
H43 H 0.7797 0.2039 0.1807 0.025 Uiso 1 1 calc R . .
C51 C -0.0488(5) 0.4401(5) 0.4217(3) 0.0685(15) Uani 1 1 d . . .
H51 H -0.0143 0.5033 0.4305 0.082 Uiso 1 1 calc R . .
H51A H 0.0088 0.4028 0.3946 0.082 Uiso 1 1 calc R . .
F34 F 0.7913(10) 0.7462(11) 0.2836(6) 0.065(2) Uani 0.50 1 d P A 1
F35 F 0.6407(10) 0.8371(6) 0.3066(4) 0.064(4) Uani 0.50 1 d P A 1
F36 F 0.6593(8) 0.7119(8) 0.3671(3) 0.054(3) Uani 0.50 1 d P A 1
F37 F 0.7181(12) 0.6870(10) 0.3586(5) 0.099(5) Uani 0.50 1 d P A 2
F38 F 0.6163(10) 0.8171(9) 0.3333(6) 0.099(5) Uani 0.50 1 d P A 2
F39 F 0.7659(12) 0.7531(17) 0.2930(8) 0.139(8) Uani 0.50 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
Cu3 O12 1.9238(18) 2_656 ?
Cu3 O12 1.9239(18) . ?
Cu3 O11 1.9283(19) 2_656 ?
Cu3 O11 1.9284(19) . ?
Cu1 O6 1.930(2) . ?
Cu1 O8 1.9453(19) . ?
Cu1 O5 1.947(2) . ?
Cu1 O7 1.951(2) . ?
Cu1 O1 2.258(2) . ?
Cu4 O13 1.915(2) . ?
Cu4 O15 1.923(2) . ?
Cu4 O16 1.978(2) . ?
Cu4 O4 1.999(2) . ?
Cu4 O14 2.127(2) . ?
Cu2 O10 1.9348(19) 2_655 ?
Cu2 O10 1.9349(19) . ?
Cu2 O9 1.942(2) 2_655 ?
Cu2 O9 1.942(2) . ?
F20 C36 1.336(3) . ?
F27 C41 1.335(3) . ?
Cl1 C51 1.715(6) . ?
F12 C30 1.341(3) . ?
F26 C41 1.338(3) . ?
F7 C26 1.331(4) . ?
O4 N4 1.297(3) . ?
F25 C41 1.339(3) . ?
F10 C30 1.331(4) . ?
F33 C46 1.331(4) . ?
F23 C40 1.330(3) . ?
O12 C39 1.260(3) . ?
F13 C31 1.335(4) . ?
F28 C45 1.324(4) . ?
F15 C31 1.324(4) . ?
F8 C26 1.334(3) . ?
F11 C30 1.323(3) . ?
O11 C37 1.257(3) . ?
Cl2 C51 1.720(6) . ?
O7 C27 1.259(3) . ?
F6 C25 1.339(4) . ?
O1 N1 1.295(3) . ?
O6 C24 1.257(4) . ?
F9 C26 1.326(3) . ?
F21 C36 1.318(3) . ?
F24 C40 1.329(3) . ?
O10 C34 1.256(3) . ?
O5 C22 1.261(3) . ?
O8 C29 1.258(3) . ?
F30 C45 1.338(4) . ?
F31 C46 1.333(4) . ?
O9 C32 1.254(4) . ?
O15 C42 1.263(3) . ?
F29 C45 1.329(4) . ?
F22 C40 1.336(3) . ?
F32 C46 1.335(3) . ?
O13 C47 1.261(3) . ?
O16 C44 1.247(4) . ?
O14 C49 1.249(4) . ?
F4 C25 1.323(4) . ?
F19 C36 1.333(3) . ?
O3 N3 1.277(3) . ?
O2 N2 1.275(3) . ?
F17 C35 1.320(4) . ?
F1 C21 1.323(4) . ?
F3 C21 1.322(4) . ?
F5 C25 1.326(4) . ?
F2 C21 1.326(4) . ?
F14 C31 1.330(4) . ?
N1 C8 1.349(3) . ?
N1 C12 1.506(3) . ?
N4 C7 1.353(3) . ?
N4 C9 1.498(3) . ?
N3 C7 1.358(3) . ?
N3 C10 1.509(3) . ?
N2 C8 1.363(3) . ?
N2 C11 1.508(3) . ?
F16 C35 1.332(4) . ?
F18 C35 1.302(4) . ?
C37 C38 1.393(4) . ?
C37 C36 1.542(4) . ?
C1 C6 1.397(3) . ?
C1 C2 1.403(3) . ?
C1 H1 0.9300 . ?
C39 C38 1.397(4) . ?
C39 C40 1.535(4) . ?
C7 C6 1.467(3) . ?
C49 C48 1.401(4) . ?
C49 C50 1.546(4) . ?
C38 H38 0.9300 . ?
C6 C5 1.409(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.464(3) . ?
C42 C43 1.387(4) . ?
C42 C41 1.533(4) . ?
C27 C28 1.390(4) . ?
C27 C26 1.539(4) . ?
C22 C23 1.392(4) . ?
C22 C21 1.542(4) . ?
C47 C48 1.379(4) . ?
C47 C46 1.540(4) . ?
C44 C43 1.399(4) . ?
C44 C45 1.538(4) . ?
C12 C18 1.519(4) . ?
C12 C20 1.531(4) . ?
C12 C11 1.558(4) . ?
C4 C5 1.386(4) . ?
C4 C3 1.388(4) . ?
C4 H4 0.9300 . ?
C9 C14 1.525(4) . ?
C9 C13 1.531(4) . ?
C9 C10 1.551(4) . ?
C24 C23 1.391(4) . ?
C24 C25 1.544(4) . ?
C16 C10 1.532(4) . ?
C16 H16 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C29 C28 1.393(4) . ?
C29 C30 1.543(4) . ?
C18 H18 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C34 C33 1.389(4) . ?
C34 C35 1.544(4) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C11 C19 1.523(4) . ?
C11 C17 1.530(4) . ?
C10 C15 1.521(4) . ?
C19 H19 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C32 C33 1.398(4) . ?
C32 C31 1.544(4) . ?
C28 H28 0.9300 . ?
C48 H48 0.9300 . ?
C13 H13 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C20 H20 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C50 F39 1.082(12) . ?
C50 F36 1.273(8) . ?
C50 F38 1.277(10) . ?
C50 F35 1.320(8) . ?
C50 F37 1.333(11) . ?
C50 F34 1.395(10) . ?
C17 H17 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C43 H43 0.9300 . ?
C51 H51 0.9700 . ?
C51 H51A 0.9700 . ?
F37 F39 1.73(2) . ?

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
O12 Cu3 O12 180.0 2_656 . ?
O12 Cu3 O11 92.96(8) 2_656 2_656 ?
O12 Cu3 O11 87.04(8) . 2_656 ?
O12 Cu3 O11 87.04(8) 2_656 . ?
O12 Cu3 O11 92.96(8) . . ?
O11 Cu3 O11 179.999(1) 2_656 . ?
O6 Cu1 O8 176.89(9) . . ?
O6 Cu1 O5 93.11(8) . . ?
O8 Cu1 O5 88.73(8) . . ?
O6 Cu1 O7 86.96(8) . . ?
O8 Cu1 O7 92.34(8) . . ?
O5 Cu1 O7 156.98(9) . . ?
O6 Cu1 O1 88.09(8) . . ?
O8 Cu1 O1 89.28(8) . . ?
O5 Cu1 O1 93.93(8) . . ?
O7 Cu1 O1 109.07(8) . . ?
O13 Cu4 O15 175.43(9) . . ?
O13 Cu4 O16 87.63(9) . . ?
O15 Cu4 O16 92.61(8) . . ?
O13 Cu4 O4 85.89(8) . . ?
O15 Cu4 O4 91.14(8) . . ?
O16 Cu4 O4 142.12(9) . . ?
O13 Cu4 O14 91.30(8) . . ?
O15 Cu4 O14 92.75(8) . . ?
O16 Cu4 O14 114.33(9) . . ?
O4 Cu4 O14 103.10(8) . . ?
O10 Cu2 O10 180.0 2_655 . ?
O10 Cu2 O9 92.50(8) 2_655 2_655 ?
O10 Cu2 O9 87.49(8) . 2_655 ?
O10 Cu2 O9 87.49(8) 2_655 . ?
O10 Cu2 O9 92.51(8) . . ?
O9 Cu2 O9 180.0 2_655 . ?
N4 O4 Cu4 120.76(16) . . ?
C39 O12 Cu3 124.84(17) . . ?
C37 O11 Cu3 124.57(17) . . ?
C27 O7 Cu1 124.52(18) . . ?
N1 O1 Cu1 125.78(15) . . ?
C24 O6 Cu1 123.82(19) . . ?
C34 O10 Cu2 124.71(18) . . ?
C22 O5 Cu1 122.99(18) . . ?
C29 O8 Cu1 124.83(18) . . ?
C32 O9 Cu2 125.17(19) . . ?
C42 O15 Cu4 124.78(18) . . ?
C47 O13 Cu4 125.05(19) . . ?
C44 O16 Cu4 123.91(19) . . ?
C49 O14 Cu4 120.77(19) . . ?
O1 N1 C8 126.9(2) . . ?
O1 N1 C12 120.4(2) . . ?
C8 N1 C12 112.0(2) . . ?
O4 N4 C7 126.9(2) . . ?
O4 N4 C9 119.4(2) . . ?
C7 N4 C9 113.4(2) . . ?
O3 N3 C7 125.8(2) . . ?
O3 N3 C10 121.3(2) . . ?
C7 N3 C10 112.7(2) . . ?
O2 N2 C8 125.8(2) . . ?
O2 N2 C11 122.1(2) . . ?
C8 N2 C11 111.9(2) . . ?
O11 C37 C38 128.3(2) . . ?
O11 C37 C36 113.2(2) . . ?
C38 C37 C36 118.5(2) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
O12 C39 C38 128.1(2) . . ?
O12 C39 C40 112.7(2) . . ?
C38 C39 C40 119.2(2) . . ?
N4 C7 N3 106.9(2) . . ?
N4 C7 C6 125.9(2) . . ?
N3 C7 C6 127.1(2) . . ?
O14 C49 C48 128.2(3) . . ?
O14 C49 C50 114.7(3) . . ?
C48 C49 C50 117.1(3) . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C1 C6 C5 119.4(2) . . ?
C1 C6 C7 119.7(2) . . ?
C5 C6 C7 120.8(2) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C8 121.7(2) . . ?
C1 C2 C8 118.7(2) . . ?
O15 C42 C43 128.8(3) . . ?
O15 C42 C41 113.3(2) . . ?
C43 C42 C41 117.9(3) . . ?
O7 C27 C28 128.9(3) . . ?
O7 C27 C26 113.8(2) . . ?
C28 C27 C26 117.3(2) . . ?
O5 C22 C23 128.6(3) . . ?
O5 C22 C21 114.3(2) . . ?
C23 C22 C21 117.1(2) . . ?
O13 C47 C48 129.8(3) . . ?
O13 C47 C46 112.1(2) . . ?
C48 C47 C46 117.9(2) . . ?
O16 C44 C43 128.4(3) . . ?
O16 C44 C45 114.6(2) . . ?
C43 C44 C45 116.9(3) . . ?
N1 C12 C18 109.9(2) . . ?
N1 C12 C20 105.6(2) . . ?
C18 C12 C20 111.0(2) . . ?
N1 C12 C11 100.18(19) . . ?
C18 C12 C11 115.1(2) . . ?
C20 C12 C11 114.0(2) . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
N4 C9 C14 109.5(2) . . ?
N4 C9 C13 105.9(2) . . ?
C14 C9 C13 110.3(2) . . ?
N4 C9 C10 100.37(19) . . ?
C14 C9 C10 114.8(2) . . ?
C13 C9 C10 114.9(2) . . ?
O6 C24 C23 128.5(3) . . ?
O6 C24 C25 113.0(3) . . ?
C23 C24 C25 118.5(3) . . ?
C10 C16 H16 109.5 . . ?
C10 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C8 N2 108.1(2) . . ?
N1 C8 C2 125.8(2) . . ?
N2 C8 C2 126.1(2) . . ?
O8 C29 C28 128.8(3) . . ?
O8 C29 C30 113.6(2) . . ?
C28 C29 C30 117.6(2) . . ?
F3 C21 F1 107.1(3) . . ?
F3 C21 F2 107.9(3) . . ?
F1 C21 F2 107.2(3) . . ?
F3 C21 C22 111.0(2) . . ?
F1 C21 C22 112.0(2) . . ?
F2 C21 C22 111.4(2) . . ?
C12 C18 H18 109.5 . . ?
C12 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O10 C34 C33 129.0(3) . . ?
O10 C34 C35 113.8(2) . . ?
C33 C34 C35 117.2(3) . . ?
F9 C26 F7 108.0(2) . . ?
F9 C26 F8 108.4(2) . . ?
F7 C26 F8 106.8(2) . . ?
F9 C26 C27 112.1(2) . . ?
F7 C26 C27 109.7(2) . . ?
F8 C26 C27 111.6(2) . . ?
F27 C41 F26 107.9(2) . . ?
F27 C41 F25 107.4(2) . . ?
F26 C41 F25 107.0(2) . . ?
F27 C41 C42 113.1(2) . . ?
F26 C41 C42 111.5(2) . . ?
F25 C41 C42 109.6(2) . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
F24 C40 F23 107.5(2) . . ?
F24 C40 F22 107.7(2) . . ?
F23 C40 F22 107.6(2) . . ?
F24 C40 C39 110.6(2) . . ?
F23 C40 C39 113.3(2) . . ?
F22 C40 C39 110.0(2) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N2 C11 C19 109.7(2) . . ?
N2 C11 C17 106.5(2) . . ?
C19 C11 C17 110.9(2) . . ?
N2 C11 C12 100.51(19) . . ?
C19 C11 C12 115.2(2) . . ?
C17 C11 C12 113.1(2) . . ?
N3 C10 C15 109.8(2) . . ?
N3 C10 C16 105.4(2) . . ?
C15 C10 C16 111.7(2) . . ?
N3 C10 C9 100.65(19) . . ?
C15 C10 C9 114.5(2) . . ?
C16 C10 C9 113.8(2) . . ?
C11 C19 H19 109.5 . . ?
C11 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C32 C33 128.1(3) . . ?
O9 C32 C31 113.8(2) . . ?
C33 C32 C31 118.0(3) . . ?
F18 C35 F17 107.7(3) . . ?
F18 C35 F16 108.7(3) . . ?
F17 C35 F16 105.8(3) . . ?
F18 C35 C34 112.0(2) . . ?
F17 C35 C34 113.0(3) . . ?
F16 C35 C34 109.4(2) . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C47 C48 C49 122.6(3) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C9 C13 H13 109.5 . . ?
C9 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C20 H20 109.5 . . ?
C12 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
F33 C46 F31 107.3(2) . . ?
F33 C46 F32 107.5(3) . . ?
F31 C46 F32 107.9(3) . . ?
F33 C46 C47 111.6(2) . . ?
F31 C46 C47 109.6(2) . . ?
F32 C46 C47 112.7(2) . . ?
C9 C14 H14 109.5 . . ?
C9 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
F21 C36 F19 108.1(2) . . ?
F21 C36 F20 107.6(2) . . ?
F19 C36 F20 107.1(2) . . ?
F21 C36 C37 111.5(2) . . ?
F19 C36 C37 110.5(2) . . ?
F20 C36 C37 111.9(2) . . ?
C10 C15 H15 109.5 . . ?
C10 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
F11 C30 F10 108.1(2) . . ?
F11 C30 F12 108.1(2) . . ?
F10 C30 F12 107.0(2) . . ?
F11 C30 C29 113.0(2) . . ?
F10 C30 C29 111.4(2) . . ?
F12 C30 C29 109.0(2) . . ?
F39 C50 F36 118.7(13) . . ?
F39 C50 F38 115.0(12) . . ?
F36 C50 F38 77.8(8) . . ?
F39 C50 F35 92.6(14) . . ?
F36 C50 F35 106.7(7) . . ?
F38 C50 F35 30.4(7) . . ?
F39 C50 F37 90.9(14) . . ?
F36 C50 F37 32.6(7) . . ?
F38 C50 F37 105.2(8) . . ?
F35 C50 F37 128.5(7) . . ?
F39 C50 F34 7.2(13) . . ?
F36 C50 F34 121.1(8) . . ?
F38 C50 F34 121.7(8) . . ?
F35 C50 F34 97.9(8) . . ?
F37 C50 F34 91.4(9) . . ?
F39 C50 C49 116.0(8) . . ?
F36 C50 C49 109.0(5) . . ?
F38 C50 C49 114.7(5) . . ?
F35 C50 C49 112.4(5) . . ?
F37 C50 C49 111.8(6) . . ?
F34 C50 C49 109.3(6) . . ?
C11 C17 H17 109.5 . . ?
C11 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
F28 C45 F29 108.4(3) . . ?
F28 C45 F30 107.1(2) . . ?
F29 C45 F30 107.9(3) . . ?
F28 C45 C44 111.9(2) . . ?
F29 C45 C44 112.5(2) . . ?
F30 C45 C44 108.9(2) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
F4 C25 F5 108.3(3) . . ?
F4 C25 F6 107.1(3) . . ?
F5 C25 F6 107.7(3) . . ?
F4 C25 C24 113.0(3) . . ?
F5 C25 C24 110.1(3) . . ?
F6 C25 C24 110.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
F15 C31 F14 108.7(3) . . ?
F15 C31 F13 106.9(2) . . ?
F14 C31 F13 106.9(3) . . ?
F15 C31 C32 111.3(2) . . ?
F14 C31 C32 112.6(3) . . ?
F13 C31 C32 110.2(2) . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
Cl1 C51 Cl2 115.3(4) . . ?
Cl1 C51 H51 108.5 . . ?
Cl2 C51 H51 108.5 . . ?
Cl1 C51 H51A 108.5 . . ?
Cl2 C51 H51A 108.5 . . ?
H51 C51 H51A 107.5 . . ?
C50 F37 F39 38.7(7) . . ?
C50 F39 F37 50.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Cu4 O4 N4 -177.44(18) . . . . ?
O15 Cu4 O4 N4 6.04(18) . . . . ?
O16 Cu4 O4 N4 101.8(2) . . . . ?
O14 Cu4 O4 N4 -87.06(18) . . . . ?
O12 Cu3 O12 C39 108(17) 2_656 . . . ?
O11 Cu3 O12 C39 172.7(2) 2_656 . . . ?
O11 Cu3 O12 C39 -7.3(2) . . . . ?
O12 Cu3 O11 C37 -170.9(2) 2_656 . . . ?
O12 Cu3 O11 C37 9.1(2) . . . . ?
O11 Cu3 O11 C37 -71(19) 2_656 . . . ?
O6 Cu1 O7 C27 -178.7(2) . . . . ?
O8 Cu1 O7 C27 -1.7(2) . . . . ?
O5 Cu1 O7 C27 90.6(3) . . . . ?
O1 Cu1 O7 C27 -91.7(2) . . . . ?
O6 Cu1 O1 N1 -177.49(19) . . . . ?
O8 Cu1 O1 N1 4.17(19) . . . . ?
O5 Cu1 O1 N1 -84.51(19) . . . . ?
O7 Cu1 O1 N1 96.39(19) . . . . ?
O8 Cu1 O6 C24 112.2(15) . . . . ?
O5 Cu1 O6 C24 -13.9(2) . . . . ?
O7 Cu1 O6 C24 -170.8(2) . . . . ?
O1 Cu1 O6 C24 79.9(2) . . . . ?
O10 Cu2 O10 C34 -116(2) 2_655 . . . ?
O9 Cu2 O10 C34 178.0(2) 2_655 . . . ?
O9 Cu2 O10 C34 -2.0(2) . . . . ?
O6 Cu1 O5 C22 14.5(2) . . . . ?
O8 Cu1 O5 C22 -163.0(2) . . . . ?
O7 Cu1 O5 C22 104.1(3) . . . . ?
O1 Cu1 O5 C22 -73.8(2) . . . . ?
O6 Cu1 O8 C29 73.8(16) . . . . ?
O5 Cu1 O8 C29 -160.1(2) . . . . ?
O7 Cu1 O8 C29 -3.1(2) . . . . ?
O1 Cu1 O8 C29 106.0(2) . . . . ?
O10 Cu2 O9 C32 -176.9(2) 2_655 . . . ?
O10 Cu2 O9 C32 3.1(2) . . . . ?
O9 Cu2 O9 C32 -164(5) 2_655 . . . ?
O13 Cu4 O15 C42 85.8(11) . . . . ?
O16 Cu4 O15 C42 -7.1(2) . . . . ?
O4 Cu4 O15 C42 135.2(2) . . . . ?
O14 Cu4 O15 C42 -121.6(2) . . . . ?
O15 Cu4 O13 C47 138.4(10) . . . . ?
O16 Cu4 O13 C47 -128.5(2) . . . . ?
O4 Cu4 O13 C47 88.9(2) . . . . ?
O14 Cu4 O13 C47 -14.2(2) . . . . ?
O13 Cu4 O16 C44 -167.4(2) . . . . ?
O15 Cu4 O16 C44 8.0(2) . . . . ?
O4 Cu4 O16 C44 -87.2(3) . . . . ?
O14 Cu4 O16 C44 102.2(2) . . . . ?
O13 Cu4 O14 C49 13.7(2) . . . . ?
O15 Cu4 O14 C49 -164.2(2) . . . . ?
O16 Cu4 O14 C49 101.7(2) . . . . ?
O4 Cu4 O14 C49 -72.4(2) . . . . ?
Cu1 O1 N1 C8 -77.5(3) . . . . ?
Cu1 O1 N1 C12 112.4(2) . . . . ?
Cu4 O4 N4 C7 -74.5(3) . . . . ?
Cu4 O4 N4 C9 112.1(2) . . . . ?
Cu3 O11 C37 C38 -8.8(4) . . . . ?
Cu3 O11 C37 C36 171.02(17) . . . . ?
Cu3 O12 C39 C38 4.9(4) . . . . ?
Cu3 O12 C39 C40 -175.61(16) . . . . ?
O4 N4 C7 N3 176.2(2) . . . . ?
C9 N4 C7 N3 -10.2(3) . . . . ?
O4 N4 C7 C6 -3.7(4) . . . . ?
C9 N4 C7 C6 170.0(2) . . . . ?
O3 N3 C7 N4 177.4(2) . . . . ?
C10 N3 C7 N4 -6.9(3) . . . . ?
O3 N3 C7 C6 -2.7(4) . . . . ?
C10 N3 C7 C6 172.9(2) . . . . ?
Cu4 O14 C49 C48 -6.5(4) . . . . ?
Cu4 O14 C49 C50 174.51(18) . . . . ?
O11 C37 C38 C39 3.4(4) . . . . ?
C36 C37 C38 C39 -176.4(2) . . . . ?
O12 C39 C38 C37 -1.2(4) . . . . ?
C40 C39 C38 C37 179.3(2) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C1 C6 C7 178.2(2) . . . . ?
N4 C7 C6 C1 -14.2(4) . . . . ?
N3 C7 C6 C1 166.0(3) . . . . ?
N4 C7 C6 C5 165.3(3) . . . . ?
N3 C7 C6 C5 -14.6(4) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C1 C2 C8 -177.9(2) . . . . ?
Cu4 O15 C42 C43 4.0(4) . . . . ?
Cu4 O15 C42 C41 -177.10(18) . . . . ?
Cu1 O7 C27 C28 6.7(4) . . . . ?
Cu1 O7 C27 C26 -170.35(17) . . . . ?
Cu1 O5 C22 C23 -8.7(4) . . . . ?
Cu1 O5 C22 C21 172.72(18) . . . . ?
Cu4 O13 C47 C48 7.6(4) . . . . ?
Cu4 O13 C47 C46 -176.77(18) . . . . ?
Cu4 O16 C44 C43 -6.0(4) . . . . ?
Cu4 O16 C44 C45 170.19(19) . . . . ?
O1 N1 C12 C18 -42.4(3) . . . . ?
C8 N1 C12 C18 146.2(2) . . . . ?
O1 N1 C12 C20 77.4(3) . . . . ?
C8 N1 C12 C20 -94.1(3) . . . . ?
O1 N1 C12 C11 -164.0(2) . . . . ?
C8 N1 C12 C11 24.6(3) . . . . ?
O4 N4 C9 C14 -42.9(3) . . . . ?
C7 N4 C9 C14 142.9(2) . . . . ?
O4 N4 C9 C13 76.1(3) . . . . ?
C7 N4 C9 C13 -98.2(3) . . . . ?
O4 N4 C9 C10 -164.1(2) . . . . ?
C7 N4 C9 C10 21.7(3) . . . . ?
Cu1 O6 C24 C23 7.2(5) . . . . ?
Cu1 O6 C24 C25 -174.5(2) . . . . ?
O1 N1 C8 N2 176.8(2) . . . . ?
C12 N1 C8 N2 -12.4(3) . . . . ?
O1 N1 C8 C2 -5.6(4) . . . . ?
C12 N1 C8 C2 165.2(2) . . . . ?
O2 N2 C8 N1 179.2(2) . . . . ?
C11 N2 C8 N1 -6.4(3) . . . . ?
O2 N2 C8 C2 1.6(4) . . . . ?
C11 N2 C8 C2 176.1(2) . . . . ?
C3 C2 C8 N1 160.8(3) . . . . ?
C1 C2 C8 N1 -20.9(4) . . . . ?
C3 C2 C8 N2 -22.0(4) . . . . ?
C1 C2 C8 N2 156.3(3) . . . . ?
Cu1 O8 C29 C28 3.7(4) . . . . ?
Cu1 O8 C29 C30 -175.44(18) . . . . ?
O5 C22 C21 F3 97.2(3) . . . . ?
C23 C22 C21 F3 -81.5(3) . . . . ?
O5 C22 C21 F1 -22.5(4) . . . . ?
C23 C22 C21 F1 158.8(3) . . . . ?
O5 C22 C21 F2 -142.6(3) . . . . ?
C23 C22 C21 F2 38.7(4) . . . . ?
Cu2 O10 C34 C33 -1.6(4) . . . . ?
Cu2 O10 C34 C35 176.85(18) . . . . ?
O7 C27 C26 F9 -159.8(2) . . . . ?
C28 C27 C26 F9 22.8(4) . . . . ?
O7 C27 C26 F7 80.1(3) . . . . ?
C28 C27 C26 F7 -97.3(3) . . . . ?
O7 C27 C26 F8 -38.0(3) . . . . ?
C28 C27 C26 F8 144.6(3) . . . . ?
O15 C42 C41 F27 171.6(2) . . . . ?
C43 C42 C41 F27 -9.4(4) . . . . ?
O15 C42 C41 F26 49.7(3) . . . . ?
C43 C42 C41 F26 -131.2(3) . . . . ?
O15 C42 C41 F25 -68.6(3) . . . . ?
C43 C42 C41 F25 110.4(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C1 C6 C5 C4 0.8(4) . . . . ?
C7 C6 C5 C4 -178.7(3) . . . . ?
O12 C39 C40 F24 59.6(3) . . . . ?
C38 C39 C40 F24 -120.9(3) . . . . ?
O12 C39 C40 F23 -179.7(2) . . . . ?
C38 C39 C40 F23 -0.2(4) . . . . ?
O12 C39 C40 F22 -59.2(3) . . . . ?
C38 C39 C40 F22 120.3(3) . . . . ?
C5 C4 C3 C2 -1.1(5) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C8 C2 C3 C4 179.0(3) . . . . ?
O2 N2 C11 C19 -42.6(3) . . . . ?
C8 N2 C11 C19 142.7(2) . . . . ?
O2 N2 C11 C17 77.5(3) . . . . ?
C8 N2 C11 C17 -97.2(3) . . . . ?
O2 N2 C11 C12 -164.4(2) . . . . ?
C8 N2 C11 C12 20.9(3) . . . . ?
N1 C12 C11 N2 -25.0(2) . . . . ?
C18 C12 C11 N2 -142.8(2) . . . . ?
C20 C12 C11 N2 87.3(2) . . . . ?
N1 C12 C11 C19 -142.8(2) . . . . ?
C18 C12 C11 C19 99.4(3) . . . . ?
C20 C12 C11 C19 -30.5(3) . . . . ?
N1 C12 C11 C17 88.2(2) . . . . ?
C18 C12 C11 C17 -29.6(3) . . . . ?
C20 C12 C11 C17 -159.5(2) . . . . ?
O3 N3 C10 C15 -43.4(3) . . . . ?
C7 N3 C10 C15 140.8(2) . . . . ?
O3 N3 C10 C16 77.0(3) . . . . ?
C7 N3 C10 C16 -98.8(2) . . . . ?
O3 N3 C10 C9 -164.5(2) . . . . ?
C7 N3 C10 C9 19.7(3) . . . . ?
N4 C9 C10 N3 -22.5(2) . . . . ?
C14 C9 C10 N3 -139.8(2) . . . . ?
C13 C9 C10 N3 90.6(3) . . . . ?
N4 C9 C10 C15 -140.2(2) . . . . ?
C14 C9 C10 C15 102.4(3) . . . . ?
C13 C9 C10 C15 -27.1(3) . . . . ?
N4 C9 C10 C16 89.7(2) . . . . ?
C14 C9 C10 C16 -27.7(3) . . . . ?
C13 C9 C10 C16 -157.2(2) . . . . ?
Cu2 O9 C32 C33 -0.7(4) . . . . ?
Cu2 O9 C32 C31 -178.49(18) . . . . ?
O10 C34 C35 F18 27.7(4) . . . . ?
C33 C34 C35 F18 -153.6(3) . . . . ?
O10 C34 C35 F17 149.5(3) . . . . ?
C33 C34 C35 F17 -31.8(4) . . . . ?
O10 C34 C35 F16 -92.9(3) . . . . ?
C33 C34 C35 F16 85.8(3) . . . . ?
O7 C27 C28 C29 -6.8(5) . . . . ?
C26 C27 C28 C29 170.1(3) . . . . ?
O8 C29 C28 C27 1.0(5) . . . . ?
C30 C29 C28 C27 -179.9(2) . . . . ?
O13 C47 C48 C49 5.9(5) . . . . ?
C46 C47 C48 C49 -169.5(3) . . . . ?
O14 C49 C48 C47 -5.6(5) . . . . ?
C50 C49 C48 C47 173.4(3) . . . . ?
O13 C47 C46 F33 44.7(3) . . . . ?
C48 C47 C46 F33 -139.1(3) . . . . ?
O13 C47 C46 F31 -74.0(3) . . . . ?
C48 C47 C46 F31 102.2(3) . . . . ?
O13 C47 C46 F32 165.8(3) . . . . ?
C48 C47 C46 F32 -18.0(4) . . . . ?
O11 C37 C36 F21 -40.7(3) . . . . ?
C38 C37 C36 F21 139.1(3) . . . . ?
O11 C37 C36 F19 79.6(3) . . . . ?
C38 C37 C36 F19 -100.6(3) . . . . ?
O11 C37 C36 F20 -161.2(2) . . . . ?
C38 C37 C36 F20 18.6(3) . . . . ?
O8 C29 C30 F11 -160.5(3) . . . . ?
C28 C29 C30 F11 20.2(4) . . . . ?
O8 C29 C30 F10 -38.6(3) . . . . ?
C28 C29 C30 F10 142.1(3) . . . . ?
O8 C29 C30 F12 79.2(3) . . . . ?
C28 C29 C30 F12 -100.1(3) . . . . ?
O14 C49 C50 F39 69.1(16) . . . . ?
C48 C49 C50 F39 -110.0(16) . . . . ?
O14 C49 C50 F36 -68.0(6) . . . . ?
C48 C49 C50 F36 112.9(6) . . . . ?
O14 C49 C50 F38 -152.9(8) . . . . ?
C48 C49 C50 F38 28.0(8) . . . . ?
O14 C49 C50 F35 174.0(6) . . . . ?
C48 C49 C50 F35 -5.2(6) . . . . ?
O14 C49 C50 F37 -33.3(8) . . . . ?
C48 C49 C50 F37 147.6(7) . . . . ?
O14 C49 C50 F34 66.4(7) . . . . ?
C48 C49 C50 F34 -112.8(7) . . . . ?
O16 C44 C45 F28 24.1(4) . . . . ?
C43 C44 C45 F28 -159.2(3) . . . . ?
O16 C44 C45 F29 146.4(3) . . . . ?
C43 C44 C45 F29 -37.0(4) . . . . ?
O16 C44 C45 F30 -94.0(3) . . . . ?
C43 C44 C45 F30 82.6(3) . . . . ?
O6 C24 C23 C22 4.2(5) . . . . ?
C25 C24 C23 C22 -174.0(3) . . . . ?
O5 C22 C23 C24 -3.2(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
O6 C24 C25 F4 173.6(3) . . . . ?
C23 C24 C25 F4 -8.0(4) . . . . ?
O6 C24 C25 F5 -65.1(4) . . . . ?
C23 C24 C25 F5 113.3(3) . . . . ?
O6 C24 C25 F6 53.6(4) . . . . ?
C23 C24 C25 F6 -127.9(3) . . . . ?
O10 C34 C33 C32 5.1(5) . . . . ?
C35 C34 C33 C32 -173.3(3) . . . . ?
O9 C32 C33 C34 -3.8(5) . . . . ?
C31 C32 C33 C34 173.9(3) . . . . ?
O9 C32 C31 F15 -46.2(4) . . . . ?
C33 C32 C31 F15 135.7(3) . . . . ?
O9 C32 C31 F14 -168.7(3) . . . . ?
C33 C32 C31 F14 13.3(4) . . . . ?
O9 C32 C31 F13 72.2(3) . . . . ?
C33 C32 C31 F13 -105.8(3) . . . . ?
O15 C42 C43 C44 1.2(5) . . . . ?
C41 C42 C43 C44 -177.7(3) . . . . ?
O16 C44 C43 C42 0.0(5) . . . . ?
C45 C44 C43 C42 -176.1(3) . . . . ?
F36 C50 F37 F39 -150.0(18) . . . . ?
F38 C50 F37 F39 -116.3(11) . . . . ?
F35 C50 F37 F39 -94.1(12) . . . . ?
F34 C50 F37 F39 7.2(13) . . . . ?
C49 C50 F37 F39 118.6(10) . . . . ?
F36 C50 F39 F37 17.9(11) . . . . ?
F38 C50 F39 F37 107.3(10) . . . . ?
F35 C50 F39 F37 128.6(7) . . . . ?
F34 C50 F39 F37 -94(15) . . . . ?
C49 C50 F39 F37 -114.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.76
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_C173K
_database_code_depnum_ccdc_archive 'CCDC 1560335'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.7424(7)
_cell_length_b                   16.3080(8)
_cell_length_c                   16.4356(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.467(2)
_cell_angle_gamma                90.00
_cell_volume                     3652.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.90

_exptl_crystal_description       sheet
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55791
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.46
_reflns_number_total             9156
_reflns_number_gt                6389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0870P)²+10.2084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9156
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.0000 0.5000 0.02529(15) Uani 1 2 d S . .
Cu2 Cu 0.87393(5) 0.62161(4) 0.61364(4) 0.0564(2) Uani 1 1 d . . .
O4 O 0.49482(19) 1.03007(16) 0.61295(15) 0.0313(5) Uani 1 1 d . . .
O3 O 0.36512(18) 0.96494(17) 0.48384(15) 0.0320(6) Uani 1 1 d . . .
O2 O 0.7222(2) 0.63276(15) 0.63644(16) 0.0363(6) Uani 1 1 d . . .
O1 O 0.5429(2) 0.86607(16) 0.55738(18) 0.0440(7) Uani 1 1 d . . .
F2 F 0.1449(2) 0.9411(2) 0.5607(2) 0.0699(9) Uani 1 1 d . . .
O6 O 0.9641(2) 0.68462(19) 0.69082(19) 0.0457(7) Uani 1 1 d . . .
N1 N 0.5772(2) 0.79349(18) 0.55858(19) 0.0312(7) Uani 1 1 d . . .
N2 N 0.6598(2) 0.68343(17) 0.59848(18) 0.0301(6) Uani 1 1 d . . .
O8 O 0.8579(3) 0.5448(2) 0.5206(2) 0.0535(8) Uani 1 1 d . . .
O7 O 0.8907(3) 0.5331(2) 0.6911(2) 0.0647(10) Uani 1 1 d . . .
F6 F 0.3657(3) 1.0374(3) 0.7801(2) 0.0972(14) Uani 1 1 d . . .
C1 C 0.7500 0.7669(3) 0.7500 0.0268(10) Uani 1 2 d S . .
H1 H 0.7500 0.7099 0.7500 0.032 Uiso 1 2 calc SR . .
O5 O 0.8575(3) 0.7111(2) 0.5370(3) 0.0742(13) Uani 1 1 d . . .
F11 F 1.1412(3) 0.8366(3) 0.7130(2) 0.0939(13) Uani 1 1 d . . .
F4 F 0.5101(3) 0.9956(3) 0.7818(2) 0.1018(15) Uani 1 1 d . . .
F5 F 0.4769(4) 1.1165(3) 0.7495(2) 0.1127(17) Uani 1 1 d . . .
C15 C 0.4230(3) 1.0168(2) 0.6510(2) 0.0337(8) Uani 1 1 d . . .
F10 F 1.1429(3) 0.7169(3) 0.7654(3) 0.1058(15) Uani 1 1 d . . .
F12 F 1.0488(3) 0.8073(3) 0.8035(2) 0.1070(16) Uani 1 1 d . . .
C2 C 0.7028(3) 0.8093(2) 0.6826(2) 0.0270(7) Uani 1 1 d . . .
C5 C 0.6500(3) 0.7635(2) 0.6146(2) 0.0279(7) Uani 1 1 d . . .
F3 F 0.1746(3) 0.9511(4) 0.4389(2) 0.121(2) Uani 1 1 d . . .
C3 C 0.7041(3) 0.8955(2) 0.6822(3) 0.0394(9) Uani 1 1 d . . .
H3 H 0.6745 0.9244 0.6369 0.047 Uiso 1 1 calc R . .
F1 F 0.2161(3) 0.8441(3) 0.5074(4) 0.127(2) Uani 1 1 d . . .
C7 C 0.5782(3) 0.6515(2) 0.5372(2) 0.0357(8) Uani 1 1 d . . .
C13 C 0.3113(3) 0.9606(3) 0.5397(2) 0.0353(8) Uani 1 1 d . . .
C4 C 0.7500 0.9367(3) 0.7500 0.0480(16) Uani 1 2 d S . .
H4 H 0.7500 0.9937 0.7500 0.058 Uiso 1 2 calc SR . .
C6 C 0.5433(3) 0.7325(2) 0.4929(2) 0.0369(9) Uani 1 1 d . . .
C14 C 0.3334(3) 0.9833(3) 0.6216(3) 0.0417(10) Uani 1 1 d . . .
H14 H 0.2868 0.9758 0.6572 0.050 Uiso 1 1 calc R . .
F8 F 0.9512(3) 0.8897(3) 0.4643(3) 0.129(2) Uani 1 1 d . . .
F16 F 0.7562(3) 0.4384(4) 0.4061(3) 0.149(3) Uani 1 1 d . . .
C20 C 1.0036(3) 0.7498(3) 0.6724(3) 0.0430(10) Uani 1 1 d . . .
C19 C 0.9809(3) 0.7975(3) 0.6031(3) 0.0513(11) Uani 1 1 d . . .
H19 H 1.0148 0.8462 0.5981 0.062 Uiso 1 1 calc R . .
C16 C 0.4422(4) 1.0430(3) 0.7408(3) 0.0512(12) Uani 1 1 d . . .
C9 C 0.4335(4) 0.7407(3) 0.4696(3) 0.0566(13) Uani 1 1 d . . .
H9 H 0.4016 0.7385 0.5182 0.085 Uiso 1 1 calc R . .
H9A H 0.4101 0.6966 0.4335 0.085 Uiso 1 1 calc R . .
H9B H 0.4191 0.7921 0.4423 0.085 Uiso 1 1 calc R . .
C8 C 0.5972(4) 0.7525(3) 0.4203(3) 0.0513(11) Uani 1 1 d . . .
H8 H 0.5860 0.8088 0.4050 0.077 Uiso 1 1 calc R . .
H8A H 0.5735 0.7178 0.3749 0.077 Uiso 1 1 calc R . .
H8B H 0.6663 0.7435 0.4353 0.077 Uiso 1 1 calc R . .
F17 F 0.9025(4) 0.4465(4) 0.3960(3) 0.145(2) Uani 1 1 d . . .
C10 C 0.6170(4) 0.5870(3) 0.4838(3) 0.0525(12) Uani 1 1 d . . .
H10 H 0.6745 0.6075 0.4630 0.079 Uiso 1 1 calc R . .
H10A H 0.5677 0.5741 0.4388 0.079 Uiso 1 1 calc R . .
H10B H 0.6336 0.5385 0.5157 0.079 Uiso 1 1 calc R . .
C11 C 0.5033(4) 0.6151(3) 0.5883(3) 0.0577(13) Uani 1 1 d . . .
H11 H 0.5341 0.5730 0.6235 0.087 Uiso 1 1 calc R . .
H11A H 0.4495 0.5921 0.5525 0.087 Uiso 1 1 calc R . .
H11B H 0.4794 0.6575 0.6211 0.087 Uiso 1 1 calc R . .
F9 F 0.7993(4) 0.8693(3) 0.4756(5) 0.158(3) Uani 1 1 d . . .
F15 F 0.8564(7) 0.4283(3) 0.8088(3) 0.162(3) Uani 1 1 d . . .
F7 F 0.8695(7) 0.7952(4) 0.4018(3) 0.188(4) Uani 1 1 d . . .
C12 C 0.2106(3) 0.9234(4) 0.5108(3) 0.0575(13) Uani 1 1 d . . .
C25 C 0.8570(4) 0.4682(3) 0.5259(3) 0.0561(12) Uani 1 1 d . . .
C18 C 0.9101(4) 0.7743(3) 0.5421(4) 0.0580(13) Uani 1 1 d . . .
C21 C 1.0855(4) 0.7796(4) 0.7391(4) 0.0669(15) Uani 1 1 d . . .
F14 F 0.9955(7) 0.4084(4) 0.7813(4) 0.191(4) Uani 1 1 d . . .
F13 F 0.8843(8) 0.3275(3) 0.7345(3) 0.211(4) Uani 1 1 d . . .
C23 C 0.8856(5) 0.4594(3) 0.6739(4) 0.0703(17) Uani 1 1 d . . .
C26 C 0.8404(5) 0.4252(4) 0.4446(4) 0.0740(17) Uani 1 1 d . . .
F18 F 0.8528(8) 0.3465(4) 0.4494(4) 0.211(4) Uani 1 1 d . . .
C24 C 0.8682(5) 0.4233(4) 0.5979(4) 0.0769(18) Uani 1 1 d . . .
H24 H 0.8637 0.3665 0.5947 0.092 Uiso 1 1 calc R . .
C22 C 0.9012(10) 0.4035(4) 0.7494(6) 0.122(4) Uani 1 1 d . . .
C17 C 0.8876(6) 0.8306(5) 0.4670(6) 0.113(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.925(2) . ?
Cu1 O3 1.925(2) 3_676 ?
Cu1 O4 1.930(2) 3_676 ?
Cu1 O4 1.930(2) . ?
Cu1 O1 2.421(3) . ?
Cu1 O1 2.421(3) 3_676 ?
Cu2 O7 1.919(3) . ?
Cu2 O5 1.921(3) . ?
Cu2 O6 1.947(3) . ?
Cu2 O8 1.966(3) . ?
Cu2 O2 2.174(3) . ?
O4 C15 1.254(4) . ?
O3 C13 1.254(4) . ?
O2 N2 1.292(4) . ?
O1 N1 1.273(4) . ?
F2 C12 1.329(6) . ?
O6 C20 1.249(5) . ?
N1 C5 1.360(4) . ?
N1 C6 1.497(5) . ?
N2 C5 1.343(4) . ?
N2 C7 1.499(5) . ?
O8 C25 1.253(6) . ?
O7 C23 1.234(6) . ?
F6 C16 1.307(5) . ?
C1 C2 1.393(4) 2_656 ?
C1 C2 1.393(4) . ?
C1 H1 0.9300 . ?
O5 C18 1.256(6) . ?
F11 C21 1.311(6) . ?
F4 C16 1.326(6) . ?
F5 C16 1.291(6) . ?
C15 C14 1.376(6) . ?
C15 C16 1.527(6) . ?
F10 C21 1.328(8) . ?
F12 C21 1.312(7) . ?
C2 C3 1.405(5) . ?
C2 C5 1.456(5) . ?
F3 C12 1.302(7) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
F1 C12 1.296(7) . ?
C7 C10 1.511(6) . ?
C7 C11 1.530(7) . ?
C7 C6 1.553(5) . ?
C13 C14 1.391(6) . ?
C13 C12 1.529(6) . ?
C4 C3 1.381(5) 2_656 ?
C4 H4 0.9300 . ?
C6 C9 1.513(6) . ?
C6 C8 1.520(6) . ?
C14 H14 0.9300 . ?
F8 C17 1.306(7) . ?
F16 C26 1.262(8) . ?
C20 C19 1.381(7) . ?
C20 C21 1.544(7) . ?
C19 C18 1.357(7) . ?
C19 H19 0.9300 . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
F17 C26 1.289(8) . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
F9 C17 1.391(13) . ?
F15 C22 1.285(13) . ?
F7 C17 1.214(12) . ?
C25 C24 1.383(8) . ?
C25 C26 1.501(8) . ?
C18 C17 1.536(8) . ?
F14 C22 1.336(14) . ?
F13 C22 1.278(9) . ?
C23 C24 1.374(8) . ?
C23 C22 1.532(9) . ?
C26 F18 1.295(9) . ?
C24 H24 0.9300 . ?

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
O3 Cu1 O3 179.998(1) . 3_676 ?
O3 Cu1 O4 86.97(11) . 3_676 ?
O3 Cu1 O4 93.03(11) 3_676 3_676 ?
O3 Cu1 O4 93.03(11) . . ?
O3 Cu1 O4 86.97(11) 3_676 . ?
O4 Cu1 O4 180.000(1) 3_676 . ?
O3 Cu1 O1 88.11(11) . . ?
O3 Cu1 O1 91.89(11) 3_676 . ?
O4 Cu1 O1 96.20(11) 3_676 . ?
O4 Cu1 O1 83.80(11) . . ?
O3 Cu1 O1 91.89(11) . 3_676 ?
O3 Cu1 O1 88.11(11) 3_676 3_676 ?
O4 Cu1 O1 83.80(11) 3_676 3_676 ?
O4 Cu1 O1 96.20(11) . 3_676 ?
O1 Cu1 O1 179.999(1) . 3_676 ?
O7 Cu2 O5 179.39(17) . . ?
O7 Cu2 O6 87.33(14) . . ?
O5 Cu2 O6 92.12(14) . . ?
O7 Cu2 O8 91.61(15) . . ?
O5 Cu2 O8 88.99(17) . . ?
O6 Cu2 O8 147.12(15) . . ?
O7 Cu2 O2 89.07(15) . . ?
O5 Cu2 O2 90.92(15) . . ?
O6 Cu2 O2 112.78(12) . . ?
O8 Cu2 O2 100.05(13) . . ?
C15 O4 Cu1 124.5(3) . . ?
C13 O3 Cu1 124.4(3) . . ?
N2 O2 Cu2 124.2(2) . . ?
N1 O1 Cu1 156.3(3) . . ?
C20 O6 Cu2 123.5(3) . . ?
O1 N1 C5 125.7(3) . . ?
O1 N1 C6 121.8(3) . . ?
C5 N1 C6 112.5(3) . . ?
O2 N2 C5 127.1(3) . . ?
O2 N2 C7 119.6(3) . . ?
C5 N2 C7 112.6(3) . . ?
C25 O8 Cu2 125.6(3) . . ?
C23 O7 Cu2 125.6(4) . . ?
C2 C1 C2 120.4(4) 2_656 . ?
C2 C1 H1 119.8 2_656 . ?
C2 C1 H1 119.8 . . ?
C18 O5 Cu2 124.2(3) . . ?
O4 C15 C14 128.3(4) . . ?
O4 C15 C16 112.7(4) . . ?
C14 C15 C16 119.0(4) . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 C5 119.3(3) . . ?
C3 C2 C5 121.0(3) . . ?
N2 C5 N1 107.4(3) . . ?
N2 C5 C2 126.7(3) . . ?
N1 C5 C2 125.8(3) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N2 C7 C10 110.0(3) . . ?
N2 C7 C11 105.3(3) . . ?
C10 C7 C11 111.2(4) . . ?
N2 C7 C6 100.3(3) . . ?
C10 C7 C6 115.5(4) . . ?
C11 C7 C6 113.5(4) . . ?
O3 C13 C14 128.2(4) . . ?
O3 C13 C12 113.0(4) . . ?
C14 C13 C12 118.8(4) . . ?
C3 C4 C3 121.8(5) 2_656 . ?
C3 C4 H4 119.1 2_656 . ?
C3 C4 H4 119.1 . . ?
N1 C6 C9 109.3(3) . . ?
N1 C6 C8 106.6(3) . . ?
C9 C6 C8 110.7(4) . . ?
N1 C6 C7 100.3(3) . . ?
C9 C6 C7 115.5(4) . . ?
C8 C6 C7 113.4(4) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O6 C20 C19 128.3(4) . . ?
O6 C20 C21 113.3(4) . . ?
C19 C20 C21 118.3(4) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
F5 C16 F6 108.7(5) . . ?
F5 C16 F4 105.1(5) . . ?
F6 C16 F4 105.5(4) . . ?
F5 C16 C15 112.4(4) . . ?
F6 C16 C15 114.2(4) . . ?
F4 C16 C15 110.4(4) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
F1 C12 F3 109.0(6) . . ?
F1 C12 F2 106.9(5) . . ?
F3 C12 F2 106.1(5) . . ?
F1 C12 C13 110.7(4) . . ?
F3 C12 C13 111.5(4) . . ?
F2 C12 C13 112.4(4) . . ?
O8 C25 C24 125.9(5) . . ?
O8 C25 C26 114.0(5) . . ?
C24 C25 C26 120.1(5) . . ?
O5 C18 C19 128.9(5) . . ?
O5 C18 C17 112.5(5) . . ?
C19 C18 C17 118.6(5) . . ?
F11 C21 F12 108.8(5) . . ?
F11 C21 F10 107.8(5) . . ?
F12 C21 F10 106.1(5) . . ?
F11 C21 C20 113.1(5) . . ?
F12 C21 C20 111.1(5) . . ?
F10 C21 C20 109.7(5) . . ?
O7 C23 C24 128.6(5) . . ?
O7 C23 C22 113.4(5) . . ?
C24 C23 C22 118.0(6) . . ?
F16 C26 F17 106.3(7) . . ?
F16 C26 F18 107.8(8) . . ?
F17 C26 F18 102.2(7) . . ?
F16 C26 C25 112.9(5) . . ?
F17 C26 C25 112.9(6) . . ?
F18 C26 C25 113.9(6) . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
F13 C22 F15 110.9(10) . . ?
F13 C22 F14 106.0(9) . . ?
F15 C22 F14 102.6(8) . . ?
F13 C22 C23 114.8(7) . . ?
F15 C22 C23 113.4(8) . . ?
F14 C22 C23 108.0(9) . . ?
F7 C17 F8 112.5(9) . . ?
F7 C17 F9 102.9(7) . . ?
F8 C17 F9 105.3(8) . . ?
F7 C17 C18 115.0(7) . . ?
F8 C17 C18 113.7(5) . . ?
F9 C17 C18 106.0(8) . . ?

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
O3 Cu1 O4 C15 6.3(3) . . . . ?
O3 Cu1 O4 C15 -173.7(3) 3_676 . . . ?
O4 Cu1 O4 C15 72(44) 3_676 . . . ?
O1 Cu1 O4 C15 -81.5(3) . . . . ?
O1 Cu1 O4 C15 98.5(3) 3_676 . . . ?
O3 Cu1 O3 C13 -139(14) 3_676 . . . ?
O4 Cu1 O3 C13 173.6(3) 3_676 . . . ?
O4 Cu1 O3 C13 -6.4(3) . . . . ?
O1 Cu1 O3 C13 77.3(3) . . . . ?
O1 Cu1 O3 C13 -102.7(3) 3_676 . . . ?
O7 Cu2 O2 N2 -176.8(3) . . . . ?
O5 Cu2 O2 N2 3.8(3) . . . . ?
O6 Cu2 O2 N2 96.5(3) . . . . ?
O8 Cu2 O2 N2 -85.3(3) . . . . ?
O3 Cu1 O1 N1 105.0(6) . . . . ?
O3 Cu1 O1 N1 -75.0(6) 3_676 . . . ?
O4 Cu1 O1 N1 18.3(6) 3_676 . . . ?
O4 Cu1 O1 N1 -161.7(6) . . . . ?
O1 Cu1 O1 N1 -67(21) 3_676 . . . ?
O7 Cu2 O6 C20 166.0(4) . . . . ?
O5 Cu2 O6 C20 -14.3(4) . . . . ?
O8 Cu2 O6 C20 77.2(4) . . . . ?
O2 Cu2 O6 C20 -106.1(3) . . . . ?
Cu1 O1 N1 C5 122.3(5) . . . . ?
Cu1 O1 N1 C6 -54.1(8) . . . . ?
Cu2 O2 N2 C5 -81.2(4) . . . . ?
Cu2 O2 N2 C7 108.5(3) . . . . ?
O7 Cu2 O8 C25 2.8(4) . . . . ?
O5 Cu2 O8 C25 -177.3(4) . . . . ?
O6 Cu2 O8 C25 90.4(5) . . . . ?
O2 Cu2 O8 C25 -86.5(4) . . . . ?
O5 Cu2 O7 C23 -174(100) . . . . ?
O6 Cu2 O7 C23 -149.9(6) . . . . ?
O8 Cu2 O7 C23 -2.8(6) . . . . ?
O2 Cu2 O7 C23 97.3(6) . . . . ?
O7 Cu2 O5 C18 36(19) . . . . ?
O6 Cu2 O5 C18 11.6(5) . . . . ?
O8 Cu2 O5 C18 -135.5(5) . . . . ?
O2 Cu2 O5 C18 124.4(5) . . . . ?
Cu1 O4 C15 C14 -3.6(6) . . . . ?
Cu1 O4 C15 C16 176.8(3) . . . . ?
C2 C1 C2 C3 1.0(3) 2_656 . . . ?
C2 C1 C2 C5 -177.1(4) 2_656 . . . ?
O2 N2 C5 N1 178.5(3) . . . . ?
C7 N2 C5 N1 -10.5(4) . . . . ?
O2 N2 C5 C2 -5.2(6) . . . . ?
C7 N2 C5 C2 165.8(4) . . . . ?
O1 N1 C5 N2 175.4(4) . . . . ?
C6 N1 C5 N2 -7.9(4) . . . . ?
O1 N1 C5 C2 -0.9(6) . . . . ?
C6 N1 C5 C2 175.8(3) . . . . ?
C1 C2 C5 N2 -17.5(6) . . . . ?
C3 C2 C5 N2 164.5(4) . . . . ?
C1 C2 C5 N1 158.2(3) . . . . ?
C3 C2 C5 N1 -19.9(6) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C5 C2 C3 C4 176.1(3) . . . . ?
O2 N2 C7 C10 -43.1(5) . . . . ?
C5 N2 C7 C10 145.2(4) . . . . ?
O2 N2 C7 C11 76.8(4) . . . . ?
C5 N2 C7 C11 -94.9(4) . . . . ?
O2 N2 C7 C6 -165.3(3) . . . . ?
C5 N2 C7 C6 23.1(4) . . . . ?
Cu1 O3 C13 C14 3.8(6) . . . . ?
Cu1 O3 C13 C12 -174.7(3) . . . . ?
C2 C3 C4 C3 1.0(3) . . . 2_656 ?
O1 N1 C6 C9 -39.9(5) . . . . ?
C5 N1 C6 C9 143.2(4) . . . . ?
O1 N1 C6 C8 79.8(5) . . . . ?
C5 N1 C6 C8 -97.0(4) . . . . ?
O1 N1 C6 C7 -161.8(4) . . . . ?
C5 N1 C6 C7 21.4(4) . . . . ?
N2 C7 C6 N1 -24.3(4) . . . . ?
C10 C7 C6 N1 -142.4(4) . . . . ?
C11 C7 C6 N1 87.4(4) . . . . ?
N2 C7 C6 C9 -141.7(4) . . . . ?
C10 C7 C6 C9 100.2(5) . . . . ?
C11 C7 C6 C9 -29.9(5) . . . . ?
N2 C7 C6 C8 89.0(4) . . . . ?
C10 C7 C6 C8 -29.2(5) . . . . ?
C11 C7 C6 C8 -159.3(4) . . . . ?
O4 C15 C14 C13 -1.4(7) . . . . ?
C16 C15 C14 C13 178.2(4) . . . . ?
O3 C13 C14 C15 1.3(7) . . . . ?
C12 C13 C14 C15 179.7(4) . . . . ?
Cu2 O6 C20 C19 12.4(7) . . . . ?
Cu2 O6 C20 C21 -169.7(3) . . . . ?
O6 C20 C19 C18 -2.6(8) . . . . ?
C21 C20 C19 C18 179.5(5) . . . . ?
O4 C15 C16 F5 49.3(6) . . . . ?
C14 C15 C16 F5 -130.3(5) . . . . ?
O4 C15 C16 F6 173.7(4) . . . . ?
C14 C15 C16 F6 -5.9(7) . . . . ?
O4 C15 C16 F4 -67.6(5) . . . . ?
C14 C15 C16 F4 112.7(5) . . . . ?
O3 C13 C12 F1 79.6(6) . . . . ?
C14 C13 C12 F1 -99.1(6) . . . . ?
O3 C13 C12 F3 -41.9(6) . . . . ?
C14 C13 C12 F3 139.4(5) . . . . ?
O3 C13 C12 F2 -160.9(4) . . . . ?
C14 C13 C12 F2 20.4(7) . . . . ?
Cu2 O8 C25 C24 -0.8(8) . . . . ?
Cu2 O8 C25 C26 178.2(4) . . . . ?
Cu2 O5 C18 C19 -6.6(10) . . . . ?
Cu2 O5 C18 C17 173.4(6) . . . . ?
C20 C19 C18 O5 -0.8(10) . . . . ?
C20 C19 C18 C17 179.3(7) . . . . ?
O6 C20 C21 F11 165.6(5) . . . . ?
C19 C20 C21 F11 -16.2(8) . . . . ?
O6 C20 C21 F12 -71.7(6) . . . . ?
C19 C20 C21 F12 106.4(6) . . . . ?
O6 C20 C21 F10 45.2(6) . . . . ?
C19 C20 C21 F10 -136.6(5) . . . . ?
Cu2 O7 C23 C24 0.7(11) . . . . ?
Cu2 O7 C23 C22 -179.3(7) . . . . ?
O8 C25 C26 F16 -65.7(8) . . . . ?
C24 C25 C26 F16 113.4(8) . . . . ?
O8 C25 C26 F17 55.0(8) . . . . ?
C24 C25 C26 F17 -126.0(7) . . . . ?
O8 C25 C26 F18 171.0(7) . . . . ?
C24 C25 C26 F18 -10.0(10) . . . . ?
O7 C23 C24 C25 2.6(12) . . . . ?
C22 C23 C24 C25 -177.4(8) . . . . ?
O8 C25 C24 C23 -2.5(11) . . . . ?
C26 C25 C24 C23 178.6(6) . . . . ?
O7 C23 C22 F13 171.7(10) . . . . ?
C24 C23 C22 F13 -8.3(16) . . . . ?
O7 C23 C22 F15 42.7(12) . . . . ?
C24 C23 C22 F15 -137.3(9) . . . . ?
O7 C23 C22 F14 -70.3(11) . . . . ?
C24 C23 C22 F14 109.7(9) . . . . ?
O5 C18 C17 F7 -37.9(12) . . . . ?
C19 C18 C17 F7 142.0(8) . . . . ?
O5 C18 C17 F8 -169.6(8) . . . . ?
C19 C18 C17 F8 10.3(13) . . . . ?
O5 C18 C17 F9 75.1(9) . . . . ?
C19 C18 C17 F9 -104.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.46
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.295
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_A200K
_database_code_depnum_ccdc_archive 'CCDC 1560331'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.7971(6)
_cell_length_b                   16.3310(6)
_cell_length_c                   16.4249(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5530(10)
_cell_angle_gamma                90.00
_cell_volume                     3668.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.29

_exptl_crystal_description       cuboid
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4978
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57238
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         28.33
_reflns_number_total             9137
_reflns_number_gt                7317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0799P)²+8.8657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9137
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1699
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.5000 0.02709(14) Uani 1 2 d S . .
Cu2 Cu 0.37358(4) 0.37835(3) 0.61297(3) 0.05944(19) Uani 1 1 d . . .
O8 O 0.13414(15) -0.03561(15) 0.51672(13) 0.0347(5) Uani 1 1 d . . .
O7 O 0.00581(16) 0.02982(14) 0.38681(13) 0.0337(5) Uani 1 1 d . . .
O2 O 0.22262(18) 0.36699(13) 0.63592(14) 0.0377(5) Uani 1 1 d . . .
O1 O 0.0429(2) 0.13426(14) 0.55739(16) 0.0475(6) Uani 1 1 d . . .
O6 O 0.4638(2) 0.31587(17) 0.69065(16) 0.0479(6) Uani 1 1 d . . .
N1 N 0.0776(2) 0.20670(16) 0.55834(16) 0.0340(6) Uani 1 1 d . . .
N2 N 0.1601(2) 0.31649(15) 0.59767(15) 0.0319(5) Uani 1 1 d . . .
O4 O 0.3574(2) 0.45430(19) 0.51922(18) 0.0563(7) Uani 1 1 d . . .
F13 F 0.35363(18) -0.0608(2) 0.4411(2) 0.0806(9) Uani 1 1 d . . .
O3 O 0.3900(3) 0.46720(18) 0.69021(19) 0.0682(9) Uani 1 1 d . . .
C1 C 0.2500 0.2332(2) 0.7500 0.0276(8) Uani 1 2 d S . .
H1 H 0.2500 0.2902 0.7500 0.033 Uiso 1 2 calc SR . .
O5 O 0.3574(3) 0.2887(2) 0.5366(2) 0.0808(12) Uani 1 1 d . . .
F11 F 0.6414(3) 0.1653(3) 0.7133(2) 0.1042(13) Uani 1 1 d . . .
C5 C 0.1499(2) 0.23677(17) 0.61418(18) 0.0294(6) Uani 1 1 d . . .
F16 F 0.1341(3) 0.0344(3) 0.21973(18) 0.1136(15) Uani 1 1 d . . .
C2 C 0.2028(2) 0.19092(17) 0.68233(18) 0.0287(6) Uani 1 1 d . . .
C25 C 0.0771(3) 0.0161(2) 0.34929(19) 0.0372(7) Uani 1 1 d . . .
F10 F 0.6425(3) 0.2845(3) 0.7654(3) 0.1154(15) Uani 1 1 d . . .
F17 F -0.0098(3) -0.0036(3) 0.21824(19) 0.1169(16) Uani 1 1 d . . .
F18 F 0.0250(4) 0.1154(3) 0.2501(2) 0.1286(19) Uani 1 1 d . . .
F12 F 0.5494(3) 0.1942(3) 0.8033(2) 0.1201(16) Uani 1 1 d . . .
F14 F 0.3241(2) -0.0502(4) 0.5621(2) 0.136(2) Uani 1 1 d . . .
C3 C 0.2042(3) 0.10515(19) 0.6822(2) 0.0423(8) Uani 1 1 d . . .
H3 H 0.1745 0.0763 0.6369 0.051 Uiso 1 1 calc R . .
C4 C 0.2500 0.0637(3) 0.7500 0.0520(15) Uani 1 2 d S . .
H4 H 0.2500 0.0068 0.7500 0.062 Uiso 1 2 calc SR . .
C6 C 0.0437(3) 0.2674(2) 0.4921(2) 0.0391(7) Uani 1 1 d . . .
C7 C 0.0787(3) 0.34822(19) 0.5363(2) 0.0384(7) Uani 1 1 d . . .
C23 C 0.1876(2) -0.0403(2) 0.4608(2) 0.0376(7) Uani 1 1 d . . .
C24 C 0.1665(3) -0.0177(3) 0.3788(2) 0.0451(8) Uani 1 1 d . . .
H24 H 0.2131 -0.0255 0.3434 0.054 Uiso 1 1 calc R . .
F5 F 0.2558(3) 0.5601(4) 0.4040(3) 0.166(3) Uani 1 1 d . . .
F15 F 0.2821(3) -0.1566(3) 0.4940(4) 0.146(2) Uani 1 1 d . . .
C20 C 0.5036(3) 0.2507(3) 0.6723(2) 0.0464(8) Uani 1 1 d . . .
F8 F 0.4502(3) 0.1106(3) 0.4643(3) 0.145(2) Uani 1 1 d . . .
C19 C 0.4813(3) 0.2031(3) 0.6031(3) 0.0555(10) Uani 1 1 d . . .
H19 H 0.5157 0.1547 0.5981 0.067 Uiso 1 1 calc R . .
C9 C 0.0971(4) 0.2465(3) 0.4196(2) 0.0567(11) Uani 1 1 d . . .
H9 H 0.0849 0.1904 0.4043 0.085 Uiso 1 1 calc R . .
H9A H 0.1660 0.2547 0.4346 0.085 Uiso 1 1 calc R . .
H9B H 0.0740 0.2813 0.3740 0.085 Uiso 1 1 calc R . .
C8 C -0.0657(3) 0.2594(3) 0.4686(3) 0.0610(12) Uani 1 1 d . . .
H8 H -0.0801 0.2087 0.4400 0.091 Uiso 1 1 calc R . .
H8A H -0.0892 0.3042 0.4336 0.091 Uiso 1 1 calc R . .
H8B H -0.0974 0.2603 0.5173 0.091 Uiso 1 1 calc R . .
C26 C 0.0586(4) 0.0422(3) 0.2588(2) 0.0582(11) Uani 1 1 d . . .
C11 C 0.1177(4) 0.4121(2) 0.4824(3) 0.0575(11) Uani 1 1 d . . .
H11 H 0.1365 0.4601 0.5145 0.086 Uiso 1 1 calc R . .
H11A H 0.0678 0.4263 0.4383 0.086 Uiso 1 1 calc R . .
H11B H 0.1735 0.3906 0.4603 0.086 Uiso 1 1 calc R . .
F3 F 0.3582(6) 0.5716(3) 0.8079(3) 0.171(3) Uani 1 1 d . . .
C15 C 0.3561(3) 0.5307(3) 0.5248(3) 0.0581(10) Uani 1 1 d . . .
C10 C 0.0043(3) 0.3852(3) 0.5871(3) 0.0616(11) Uani 1 1 d . . .
H10 H -0.0208 0.3430 0.6193 0.092 Uiso 1 1 calc R . .
H10A H -0.0486 0.4091 0.5510 0.092 Uiso 1 1 calc R . .
H10B H 0.0354 0.4267 0.6228 0.092 Uiso 1 1 calc R . .
F6 F 0.4007(4) 0.5528(5) 0.3945(3) 0.166(3) Uani 1 1 d . . .
F7 F 0.3699(7) 0.2056(4) 0.4012(3) 0.202(4) Uani 1 1 d . . .
F9 F 0.2994(4) 0.1305(3) 0.4755(5) 0.173(3) Uani 1 1 d . . .
C22 C 0.2883(3) -0.0780(4) 0.4905(3) 0.0647(13) Uani 1 1 d . . .
C18 C 0.4100(3) 0.2255(3) 0.5419(3) 0.0649(13) Uani 1 1 d . . .
F2 F 0.4943(7) 0.5929(4) 0.7788(4) 0.203(4) Uani 1 1 d . . .
C21 C 0.5856(4) 0.2221(4) 0.7389(3) 0.0718(14) Uani 1 1 d . . .
C16 C 0.3388(5) 0.5739(4) 0.4427(4) 0.0798(16) Uani 1 1 d . . .
C13 C 0.3848(5) 0.5405(3) 0.6726(3) 0.0725(15) Uani 1 1 d . . .
F1 F 0.3820(7) 0.6721(2) 0.7327(3) 0.213(4) Uani 1 1 d . . .
C14 C 0.3670(5) 0.5761(3) 0.5964(3) 0.0792(16) Uani 1 1 d . . .
H14 H 0.3620 0.6328 0.5928 0.095 Uiso 1 1 calc R . .
F4 F 0.3509(8) 0.6514(3) 0.4470(3) 0.226(4) Uani 1 1 d . . .
C12 C 0.4009(9) 0.5965(4) 0.7482(5) 0.124(3) Uani 1 1 d . . .
C17 C 0.3882(6) 0.1693(5) 0.4669(6) 0.124(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.925(2) 3_556 ?
Cu1 O8 1.925(2) . ?
Cu1 O7 1.934(2) 3_556 ?
Cu1 O7 1.934(2) . ?
Cu1 O1 2.429(2) 3_556 ?
Cu1 O1 2.429(2) . ?
Cu2 O5 1.921(3) . ?
Cu2 O3 1.921(3) . ?
Cu2 O6 1.950(3) . ?
Cu2 O4 1.967(3) . ?
Cu2 O2 2.173(3) . ?
O8 C23 1.253(4) . ?
O7 C25 1.248(4) . ?
O2 N2 1.294(3) . ?
O1 N1 1.276(3) . ?
O6 C20 1.252(5) . ?
N1 C5 1.355(4) . ?
N1 C6 1.500(4) . ?
N2 C5 1.341(4) . ?
N2 C7 1.500(4) . ?
O4 C15 1.252(6) . ?
F13 C22 1.320(5) . ?
O3 C13 1.232(6) . ?
C1 C2 1.395(3) . ?
C1 C2 1.395(3) 2_556 ?
C1 H1 0.9300 . ?
O5 C18 1.258(5) . ?
F11 C21 1.309(6) . ?
C5 C2 1.460(4) . ?
F16 C26 1.300(5) . ?
C2 C3 1.401(4) . ?
C25 C24 1.380(5) . ?
C25 C26 1.535(5) . ?
F10 C21 1.325(7) . ?
F17 C26 1.315(6) . ?
F18 C26 1.283(6) . ?
F12 C21 1.308(7) . ?
F14 C22 1.297(6) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C3 1.382(4) 2_556 ?
C4 H4 0.9300 . ?
C6 C8 1.514(5) . ?
C6 C9 1.519(6) . ?
C6 C7 1.553(5) . ?
C7 C11 1.513(5) . ?
C7 C10 1.529(6) . ?
C23 C24 1.391(5) . ?
C23 C22 1.538(5) . ?
C24 H24 0.9300 . ?
F5 C16 1.255(7) . ?
F15 C22 1.287(7) . ?
C20 C19 1.379(6) . ?
C20 C21 1.540(6) . ?
F8 C17 1.290(7) . ?
C19 C18 1.361(6) . ?
C19 H19 0.9300 . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
F3 C12 1.275(11) . ?
C15 C14 1.382(7) . ?
C15 C16 1.512(7) . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
F6 C16 1.285(8) . ?
F7 C17 1.228(11) . ?
F9 C17 1.403(12) . ?
C18 C17 1.534(7) . ?
F2 C12 1.322(13) . ?
C16 F4 1.279(8) . ?
C13 C14 1.372(7) . ?
C13 C12 1.534(7) . ?
F1 C12 1.281(8) . ?
C14 H14 0.9300 . ?

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
O8 Cu1 O8 180.0 3_556 . ?
O8 Cu1 O7 93.02(9) 3_556 3_556 ?
O8 Cu1 O7 86.98(9) . 3_556 ?
O8 Cu1 O7 86.98(9) 3_556 . ?
O8 Cu1 O7 93.02(9) . . ?
O7 Cu1 O7 180.0 3_556 . ?
O8 Cu1 O1 92.09(10) 3_556 3_556 ?
O8 Cu1 O1 87.90(10) . 3_556 ?
O7 Cu1 O1 96.14(9) 3_556 3_556 ?
O7 Cu1 O1 83.86(9) . 3_556 ?
O8 Cu1 O1 87.91(10) 3_556 . ?
O8 Cu1 O1 92.10(10) . . ?
O7 Cu1 O1 83.86(9) 3_556 . ?
O7 Cu1 O1 96.14(9) . . ?
O1 Cu1 O1 180.00(13) 3_556 . ?
O5 Cu2 O3 179.42(16) . . ?
O5 Cu2 O6 92.17(13) . . ?
O3 Cu2 O6 87.34(13) . . ?
O5 Cu2 O4 88.74(16) . . ?
O3 Cu2 O4 91.84(13) . . ?
O6 Cu2 O4 147.05(13) . . ?
O5 Cu2 O2 90.94(14) . . ?
O3 Cu2 O2 88.98(14) . . ?
O6 Cu2 O2 112.71(11) . . ?
O4 Cu2 O2 100.20(11) . . ?
C23 O8 Cu1 124.2(2) . . ?
C25 O7 Cu1 124.4(2) . . ?
N2 O2 Cu2 124.2(2) . . ?
N1 O1 Cu1 156.0(2) . . ?
C20 O6 Cu2 123.3(3) . . ?
O1 N1 C5 125.9(3) . . ?
O1 N1 C6 121.5(3) . . ?
C5 N1 C6 112.5(2) . . ?
O2 N2 C5 127.0(3) . . ?
O2 N2 C7 119.9(2) . . ?
C5 N2 C7 112.4(2) . . ?
C15 O4 Cu2 125.0(3) . . ?
C13 O3 Cu2 125.5(3) . . ?
C2 C1 C2 120.6(4) . 2_556 ?
C2 C1 H1 119.7 . . ?
C2 C1 H1 119.7 2_556 . ?
C18 O5 Cu2 124.3(3) . . ?
N2 C5 N1 107.6(3) . . ?
N2 C5 C2 126.7(3) . . ?
N1 C5 C2 125.6(3) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 C5 119.4(3) . . ?
C3 C2 C5 121.2(3) . . ?
O7 C25 C24 128.7(3) . . ?
O7 C25 C26 112.7(3) . . ?
C24 C25 C26 118.6(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C3 121.4(4) 2_556 . ?
C3 C4 H4 119.3 2_556 . ?
C3 C4 H4 119.3 . . ?
N1 C6 C8 109.5(3) . . ?
N1 C6 C9 106.5(3) . . ?
C8 C6 C9 110.5(3) . . ?
N1 C6 C7 100.1(2) . . ?
C8 C6 C7 115.5(3) . . ?
C9 C6 C7 113.9(3) . . ?
N2 C7 C11 109.8(3) . . ?
N2 C7 C10 105.5(3) . . ?
C11 C7 C10 111.3(3) . . ?
N2 C7 C6 100.3(2) . . ?
C11 C7 C6 115.2(3) . . ?
C10 C7 C6 113.6(3) . . ?
O8 C23 C24 128.7(3) . . ?
O8 C23 C22 112.7(3) . . ?
C24 C23 C22 118.6(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O6 C20 C19 128.4(4) . . ?
O6 C20 C21 113.0(4) . . ?
C19 C20 C21 118.5(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
F18 C26 F16 109.7(5) . . ?
F18 C26 F17 104.4(5) . . ?
F16 C26 F17 105.2(4) . . ?
F18 C26 C25 112.2(4) . . ?
F16 C26 C25 114.1(4) . . ?
F17 C26 C25 110.5(4) . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C15 C14 126.5(5) . . ?
O4 C15 C16 113.7(5) . . ?
C14 C15 C16 119.8(5) . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
F15 C22 F14 109.1(6) . . ?
F15 C22 F13 107.1(4) . . ?
F14 C22 F13 105.9(4) . . ?
F15 C22 C23 110.5(4) . . ?
F14 C22 C23 111.6(4) . . ?
F13 C22 C23 112.4(4) . . ?
O5 C18 C19 128.8(4) . . ?
O5 C18 C17 112.7(4) . . ?
C19 C18 C17 118.5(4) . . ?
F12 C21 F11 108.5(5) . . ?
F12 C21 F10 106.0(5) . . ?
F11 C21 F10 107.6(5) . . ?
F12 C21 C20 110.9(4) . . ?
F11 C21 C20 113.2(4) . . ?
F10 C21 C20 110.4(5) . . ?
F5 C16 F4 108.0(7) . . ?
F5 C16 F6 106.0(7) . . ?
F4 C16 F6 101.9(6) . . ?
F5 C16 C15 113.3(5) . . ?
F4 C16 C15 114.1(6) . . ?
F6 C16 C15 112.6(6) . . ?
O3 C13 C14 128.6(4) . . ?
O3 C13 C12 113.0(5) . . ?
C14 C13 C12 118.4(5) . . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
F3 C12 F1 111.0(9) . . ?
F3 C12 F2 102.7(7) . . ?
F1 C12 F2 106.3(9) . . ?
F3 C12 C13 113.6(7) . . ?
F1 C12 C13 114.1(6) . . ?
F2 C12 C13 108.2(8) . . ?
F7 C17 F8 113.0(9) . . ?
F7 C17 F9 103.0(7) . . ?
F8 C17 F9 105.0(7) . . ?
F7 C17 C18 114.4(7) . . ?
F8 C17 C18 114.3(5) . . ?
F9 C17 C18 105.7(8) . . ?

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
O8 Cu1 O8 C23 48.4(18) 3_556 . . . ?
O7 Cu1 O8 C23 173.5(3) 3_556 . . . ?
O7 Cu1 O8 C23 -6.5(3) . . . . ?
O1 Cu1 O8 C23 77.3(3) 3_556 . . . ?
O1 Cu1 O8 C23 -102.7(3) . . . . ?
O8 Cu1 O7 C25 -173.6(3) 3_556 . . . ?
O8 Cu1 O7 C25 6.4(3) . . . . ?
O7 Cu1 O7 C25 41.6(19) 3_556 . . . ?
O1 Cu1 O7 C25 -81.2(3) 3_556 . . . ?
O1 Cu1 O7 C25 98.8(3) . . . . ?
O5 Cu2 O2 N2 -4.4(2) . . . . ?
O3 Cu2 O2 N2 176.2(2) . . . . ?
O6 Cu2 O2 N2 -97.1(2) . . . . ?
O4 Cu2 O2 N2 84.5(2) . . . . ?
O8 Cu1 O1 N1 -105.4(5) 3_556 . . . ?
O8 Cu1 O1 N1 74.6(5) . . . . ?
O7 Cu1 O1 N1 161.4(5) 3_556 . . . ?
O7 Cu1 O1 N1 -18.6(5) . . . . ?
O1 Cu1 O1 N1 -46(10) 3_556 . . . ?
O5 Cu2 O6 C20 14.5(3) . . . . ?
O3 Cu2 O6 C20 -165.8(3) . . . . ?
O4 Cu2 O6 C20 -76.6(4) . . . . ?
O2 Cu2 O6 C20 106.4(3) . . . . ?
Cu1 O1 N1 C5 -122.0(5) . . . . ?
Cu1 O1 N1 C6 54.7(7) . . . . ?
Cu2 O2 N2 C5 82.0(4) . . . . ?
Cu2 O2 N2 C7 -108.3(3) . . . . ?
O5 Cu2 O4 C15 177.0(4) . . . . ?
O3 Cu2 O4 C15 -3.0(4) . . . . ?
O6 Cu2 O4 C15 -91.0(4) . . . . ?
O2 Cu2 O4 C15 86.3(4) . . . . ?
O5 Cu2 O3 C13 -179(100) . . . . ?
O6 Cu2 O3 C13 149.7(5) . . . . ?
O4 Cu2 O3 C13 2.6(5) . . . . ?
O2 Cu2 O3 C13 -97.5(5) . . . . ?
O3 Cu2 O5 C18 -43(17) . . . . ?
O6 Cu2 O5 C18 -11.6(5) . . . . ?
O4 Cu2 O5 C18 135.4(5) . . . . ?
O2 Cu2 O5 C18 -124.4(5) . . . . ?
O2 N2 C5 N1 -178.7(3) . . . . ?
C7 N2 C5 N1 11.0(4) . . . . ?
O2 N2 C5 C2 4.3(5) . . . . ?
C7 N2 C5 C2 -166.0(3) . . . . ?
O1 N1 C5 N2 -175.4(3) . . . . ?
C6 N1 C5 N2 7.5(4) . . . . ?
O1 N1 C5 C2 1.6(5) . . . . ?
C6 N1 C5 C2 -175.4(3) . . . . ?
C2 C1 C2 C3 -0.8(2) 2_556 . . . ?
C2 C1 C2 C5 176.9(3) 2_556 . . . ?
N2 C5 C2 C1 18.3(5) . . . . ?
N1 C5 C2 C1 -158.2(3) . . . . ?
N2 C5 C2 C3 -164.0(3) . . . . ?
N1 C5 C2 C3 19.5(5) . . . . ?
Cu1 O7 C25 C24 -3.8(5) . . . . ?
Cu1 O7 C25 C26 176.7(3) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C5 C2 C3 C4 -176.0(3) . . . . ?
C2 C3 C4 C3 -0.9(3) . . . 2_556 ?
O1 N1 C6 C8 39.8(5) . . . . ?
C5 N1 C6 C8 -143.1(3) . . . . ?
O1 N1 C6 C9 -79.7(4) . . . . ?
C5 N1 C6 C9 97.4(3) . . . . ?
O1 N1 C6 C7 161.5(3) . . . . ?
C5 N1 C6 C7 -21.3(4) . . . . ?
O2 N2 C7 C11 43.7(4) . . . . ?
C5 N2 C7 C11 -145.2(3) . . . . ?
O2 N2 C7 C10 -76.3(4) . . . . ?
C5 N2 C7 C10 94.8(3) . . . . ?
O2 N2 C7 C6 165.4(3) . . . . ?
C5 N2 C7 C6 -23.5(4) . . . . ?
N1 C6 C7 N2 24.5(3) . . . . ?
C8 C6 C7 N2 141.9(3) . . . . ?
C9 C6 C7 N2 -88.7(3) . . . . ?
N1 C6 C7 C11 142.3(3) . . . . ?
C8 C6 C7 C11 -100.3(4) . . . . ?
C9 C6 C7 C11 29.1(4) . . . . ?
N1 C6 C7 C10 -87.7(3) . . . . ?
C8 C6 C7 C10 29.7(4) . . . . ?
C9 C6 C7 C10 159.2(3) . . . . ?
Cu1 O8 C23 C24 4.1(5) . . . . ?
Cu1 O8 C23 C22 -174.8(3) . . . . ?
O7 C25 C24 C23 -1.2(6) . . . . ?
C26 C25 C24 C23 178.3(4) . . . . ?
O8 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 C25 179.8(4) . . . . ?
Cu2 O6 C20 C19 -12.4(6) . . . . ?
Cu2 O6 C20 C21 169.3(3) . . . . ?
O6 C20 C19 C18 2.1(8) . . . . ?
C21 C20 C19 C18 -179.6(5) . . . . ?
O7 C25 C26 F18 49.5(6) . . . . ?
C24 C25 C26 F18 -130.1(5) . . . . ?
O7 C25 C26 F16 175.0(4) . . . . ?
C24 C25 C26 F16 -4.6(6) . . . . ?
O7 C25 C26 F17 -66.6(5) . . . . ?
C24 C25 C26 F17 113.8(5) . . . . ?
Cu2 O4 C15 C14 1.0(7) . . . . ?
Cu2 O4 C15 C16 -177.8(3) . . . . ?
O8 C23 C22 F15 79.6(5) . . . . ?
C24 C23 C22 F15 -99.4(5) . . . . ?
O8 C23 C22 F14 -42.0(6) . . . . ?
C24 C23 C22 F14 139.0(5) . . . . ?
O8 C23 C22 F13 -160.8(4) . . . . ?
C24 C23 C22 F13 20.2(6) . . . . ?
Cu2 O5 C18 C19 6.1(9) . . . . ?
Cu2 O5 C18 C17 -173.0(6) . . . . ?
C20 C19 C18 O5 1.6(9) . . . . ?
C20 C19 C18 C17 -179.4(6) . . . . ?
O6 C20 C21 F12 72.1(6) . . . . ?
C19 C20 C21 F12 -106.4(5) . . . . ?
O6 C20 C21 F11 -165.7(5) . . . . ?
C19 C20 C21 F11 15.8(7) . . . . ?
O6 C20 C21 F10 -45.1(6) . . . . ?
C19 C20 C21 F10 136.4(5) . . . . ?
O4 C15 C16 F5 65.2(8) . . . . ?
C14 C15 C16 F5 -113.8(7) . . . . ?
O4 C15 C16 F4 -170.7(7) . . . . ?
C14 C15 C16 F4 10.3(9) . . . . ?
O4 C15 C16 F6 -55.2(7) . . . . ?
C14 C15 C16 F6 125.9(7) . . . . ?
Cu2 O3 C13 C14 -0.2(10) . . . . ?
Cu2 O3 C13 C12 179.8(6) . . . . ?
O3 C13 C14 C15 -3.1(11) . . . . ?
C12 C13 C14 C15 176.9(7) . . . . ?
O4 C15 C14 C13 2.6(10) . . . . ?
C16 C15 C14 C13 -178.7(6) . . . . ?
O3 C13 C12 F3 -41.8(11) . . . . ?
C14 C13 C12 F3 138.1(8) . . . . ?
O3 C13 C12 F1 -170.4(9) . . . . ?
C14 C13 C12 F1 9.6(14) . . . . ?
O3 C13 C12 F2 71.5(10) . . . . ?
C14 C13 C12 F2 -108.6(8) . . . . ?
O5 C18 C17 F7 37.6(11) . . . . ?
C19 C18 C17 F7 -141.5(8) . . . . ?
O5 C18 C17 F8 170.1(8) . . . . ?
C19 C18 C17 F8 -9.1(13) . . . . ?
O5 C18 C17 F9 -75.0(8) . . . . ?
C19 C18 C17 F9 105.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.589
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_D100K
_database_code_depnum_ccdc_archive 'CCDC 1560333'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.4878(9)
_cell_length_b                   15.9674(11)
_cell_length_c                   17.0390(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.059(2)
_cell_angle_gamma                90.00
_cell_volume                     3655.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9560
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      28.34

_exptl_crystal_description       cuboid
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51329
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         28.35
_reflns_number_total             9071
_reflns_number_gt                7051
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1997P)²+19.1259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9071
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.3070
_refine_ls_wR_factor_gt          0.2785
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0180(2) Uani 1 2 d S . .
Cu2 Cu 0.10895(5) 0.38168(4) 0.37410(4) 0.0268(2) Uani 1 1 d . . .
F2 F 0.8564(2) 0.0353(2) 0.4100(2) 0.0363(8) Uani 1 1 d . . .
O2 O 0.2695(2) 0.3710(2) 0.35631(19) 0.0211(7) Uani 1 1 d . . .
O3 O 0.6349(2) 0.0380(2) 0.4994(2) 0.0240(7) Uani 1 1 d . . .
O4 O 0.4936(2) -0.0377(2) 0.39106(19) 0.0225(7) Uani 1 1 d . . .
O5 O 0.0940(3) 0.4681(2) 0.2957(2) 0.0285(8) Uani 1 1 d . . .
F6 F 0.6189(3) -0.0784(3) 0.2254(2) 0.0519(11) Uani 1 1 d . . .
O6 O 0.1269(3) 0.4639(2) 0.4601(2) 0.0305(8) Uani 1 1 d . . .
O7 O 0.0297(3) 0.3104(2) 0.2990(2) 0.0321(8) Uani 1 1 d . . .
F8 F -0.1306(3) 0.1397(3) 0.2737(2) 0.0529(11) Uani 1 1 d . . .
F5 F 0.4964(4) -0.1437(3) 0.2678(2) 0.0556(11) Uani 1 1 d . . .
F9 F -0.0314(3) 0.1779(3) 0.1894(3) 0.0540(11) Uani 1 1 d . . .
O1 O 0.4293(3) 0.1296(2) 0.4487(3) 0.0389(10) Uani 1 1 d . . .
F15 F 0.2431(3) 0.5888(3) 0.5518(3) 0.0600(13) Uani 1 1 d . . .
F7 F -0.1434(3) 0.2626(3) 0.2211(3) 0.0583(11) Uani 1 1 d . . .
O8 O 0.1206(3) 0.2943(3) 0.4522(3) 0.0382(9) Uani 1 1 d . . .
F3 F 0.8315(3) 0.0385(4) 0.5331(2) 0.0576(12) Uani 1 1 d . . .
F1 F 0.7935(3) 0.1445(3) 0.4596(3) 0.0622(14) Uani 1 1 d . . .
F4 F 0.4781(4) -0.0181(3) 0.2249(2) 0.0591(12) Uani 1 1 d . . .
N2 N 0.3288(3) 0.3196(2) 0.3957(2) 0.0185(7) Uani 1 1 d . . .
N1 N 0.4017(3) 0.2052(2) 0.4411(2) 0.0220(8) Uani 1 1 d . . .
F14 F 0.0979(4) 0.5608(4) 0.5842(3) 0.0676(15) Uani 1 1 d . . .
F11 F 0.0301(3) 0.1081(3) 0.5225(4) 0.0782(19) Uani 1 1 d . . .
F16 F 0.0007(6) 0.5816(3) 0.1930(3) 0.090(2) Uani 1 1 d . . .
F12 F 0.1842(4) 0.1402(4) 0.5253(5) 0.104(3) Uani 1 1 d . . .
C1 C 0.2500 0.2319(4) 0.2500 0.0182(11) Uani 1 2 d S . .
H1 H 0.2500 0.2901 0.2500 0.022 Uiso 1 2 calc SR . .
F13 F 0.1205(5) 0.6704(3) 0.5200(3) 0.088(2) Uani 1 1 d . . .
C15 C 0.5656(4) -0.0361(3) 0.3491(3) 0.0219(9) Uani 1 1 d . . .
F17 F 0.0923(7) 0.6785(3) 0.2451(3) 0.095(2) Uani 1 1 d . . .
C2 C 0.2886(3) 0.1888(3) 0.3173(3) 0.0195(8) Uani 1 1 d . . .
C13 C 0.6880(4) 0.0280(3) 0.4434(3) 0.0230(9) Uani 1 1 d . . .
C5 C 0.3356(3) 0.2364(3) 0.3836(3) 0.0183(8) Uani 1 1 d . . .
F18 F 0.1543(6) 0.5760(4) 0.1843(3) 0.090(2) Uani 1 1 d . . .
C6 C 0.4355(4) 0.2704(3) 0.5012(3) 0.0239(9) Uani 1 1 d . . .
C3 C 0.2870(4) 0.1008(3) 0.3180(3) 0.0256(10) Uani 1 1 d . . .
H3 H 0.3103 0.0712 0.3629 0.031 Uiso 1 1 calc R . .
C7 C 0.4099(3) 0.3515(3) 0.4536(3) 0.0206(8) Uani 1 1 d . . .
C16 C 0.5398(4) -0.0701(4) 0.2664(3) 0.0318(11) Uani 1 1 d . . .
C4 C 0.2500 0.0587(4) 0.2500 0.0302(15) Uani 1 2 d S . .
H4 H 0.2500 0.0004 0.2500 0.036 Uiso 1 2 calc SR . .
C14 C 0.6620(4) -0.0076(3) 0.3694(3) 0.0252(9) Uani 1 1 d . . .
H14 H 0.7096 -0.0122 0.3333 0.030 Uiso 1 1 calc R . .
C11 C 0.3719(4) 0.4242(3) 0.5006(3) 0.0296(10) Uani 1 1 d . . .
H11 H 0.3542 0.4701 0.4657 0.044 Uiso 1 1 calc R . .
H11A H 0.4232 0.4417 0.5398 0.044 Uiso 1 1 calc R . .
H11B H 0.3145 0.4066 0.5257 0.044 Uiso 1 1 calc R . .
C10 C 0.4936(4) 0.3806(3) 0.4040(3) 0.0280(10) Uani 1 1 d . . .
H10 H 0.5194 0.3334 0.3776 0.042 Uiso 1 1 calc R . .
H10A H 0.5460 0.4058 0.4379 0.042 Uiso 1 1 calc R . .
H10B H 0.4677 0.4209 0.3658 0.042 Uiso 1 1 calc R . .
C18 C -0.0052(4) 0.2403(3) 0.3156(3) 0.0291(10) Uani 1 1 d . . .
C25 C 0.0988(5) 0.5447(3) 0.3091(4) 0.0360(12) Uani 1 1 d . . .
C8 C 0.5463(4) 0.2575(3) 0.5268(3) 0.0332(12) Uani 1 1 d . . .
H8 H 0.5557 0.2041 0.5523 0.050 Uiso 1 1 calc R . .
H8A H 0.5691 0.3011 0.5628 0.050 Uiso 1 1 calc R . .
H8B H 0.5836 0.2593 0.4814 0.050 Uiso 1 1 calc R . .
C22 C 0.1483(4) 0.5916(4) 0.5271(4) 0.0382(13) Uani 1 1 d . . .
F10 F 0.0846(8) 0.2169(5) 0.5843(4) 0.123(3) Uani 1 1 d . . .
C9 C 0.3727(5) 0.2588(4) 0.5704(3) 0.0327(11) Uani 1 1 d . . .
H9 H 0.3045 0.2718 0.5541 0.049 Uiso 1 1 calc R . .
H9A H 0.3965 0.2955 0.6126 0.049 Uiso 1 1 calc R . .
H9B H 0.3776 0.2018 0.5882 0.049 Uiso 1 1 calc R . .
C23 C 0.1280(4) 0.5421(4) 0.4503(4) 0.0327(11) Uani 1 1 d . . .
C20 C 0.0754(4) 0.2260(4) 0.4471(4) 0.0357(12) Uani 1 1 d . . .
C12 C 0.7937(4) 0.0615(4) 0.4615(4) 0.0356(12) Uani 1 1 d . . .
C19 C 0.0149(4) 0.1939(4) 0.3844(4) 0.0359(12) Uani 1 1 d . . .
H19 H -0.0126 0.1408 0.3882 0.043 Uiso 1 1 calc R . .
C17 C -0.0779(5) 0.2036(4) 0.2497(4) 0.0375(12) Uani 1 1 d . . .
C24 C 0.1145(5) 0.5866(4) 0.3804(4) 0.0398(13) Uani 1 1 d . . .
H24 H 0.1159 0.6448 0.3812 0.048 Uiso 1 1 calc R . .
C26 C 0.0892(8) 0.5979(4) 0.2331(4) 0.057(2) Uani 1 1 d . . .
C21 C 0.0923(6) 0.1725(5) 0.5216(6) 0.065(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.919(3) . ?
Cu1 O3 1.919(3) 3_656 ?
Cu1 O4 1.946(3) 3_656 ?
Cu1 O4 1.946(3) . ?
Cu1 O1 2.410(4) 3_656 ?
Cu1 O1 2.410(4) . ?
Cu2 O5 1.919(4) . ?
Cu2 O8 1.925(4) . ?
Cu2 O7 1.958(4) . ?
Cu2 O6 1.967(4) . ?
Cu2 O2 2.220(3) . ?
F2 C12 1.339(6) . ?
O2 N2 1.292(5) . ?
O3 C13 1.253(6) . ?
O4 C15 1.256(6) . ?
O5 C25 1.245(7) . ?
F6 C16 1.332(6) . ?
O6 C23 1.260(7) . ?
O7 C18 1.257(6) . ?
F8 C17 1.328(7) . ?
F5 C16 1.314(7) . ?
F9 C17 1.315(7) . ?
O1 N1 1.267(5) . ?
F15 C22 1.311(7) . ?
F7 C17 1.352(8) . ?
O8 C20 1.249(7) . ?
F3 C12 1.331(8) . ?
F1 C12 1.326(7) . ?
F4 C16 1.334(7) . ?
N2 C5 1.349(5) . ?
N2 C7 1.497(6) . ?
N1 C5 1.360(5) . ?
N1 C6 1.503(6) . ?
F14 C22 1.331(8) . ?
F11 C21 1.327(8) . ?
F16 C26 1.347(10) . ?
F12 C21 1.339(11) . ?
C1 C2 1.398(5) 2 ?
C1 C2 1.398(5) . ?
C1 H1 0.9300 . ?
F13 C22 1.316(8) . ?
C15 C14 1.392(7) . ?
C15 C16 1.520(7) . ?
F17 C26 1.304(8) . ?
C2 C3 1.405(6) . ?
C2 C5 1.459(6) . ?
C13 C14 1.399(7) . ?
C13 C12 1.529(7) . ?
F18 C26 1.308(11) . ?
C6 C9 1.522(8) . ?
C6 C8 1.534(7) . ?
C6 C7 1.552(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C7 C11 1.524(7) . ?
C7 C10 1.540(7) . ?
C4 C3 1.393(6) 2 ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C18 C19 1.393(8) . ?
C18 C17 1.540(8) . ?
C25 C24 1.386(8) . ?
C25 C26 1.546(9) . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C22 C23 1.531(8) . ?
F10 C21 1.295(14) . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C23 C24 1.386(9) . ?
C20 C19 1.385(9) . ?
C20 C21 1.529(9) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?

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
O3 Cu1 O3 179.999(1) . 3_656 ?
O3 Cu1 O4 86.84(14) . 3_656 ?
O3 Cu1 O4 93.16(14) 3_656 3_656 ?
O3 Cu1 O4 93.16(14) . . ?
O3 Cu1 O4 86.84(14) 3_656 . ?
O4 Cu1 O4 180.0 3_656 . ?
O3 Cu1 O1 85.89(15) . 3_656 ?
O3 Cu1 O1 94.11(15) 3_656 3_656 ?
O4 Cu1 O1 86.37(15) 3_656 3_656 ?
O4 Cu1 O1 93.63(15) . 3_656 ?
O3 Cu1 O1 94.11(15) . . ?
O3 Cu1 O1 85.89(15) 3_656 . ?
O4 Cu1 O1 93.63(15) 3_656 . ?
O4 Cu1 O1 86.37(15) . . ?
O1 Cu1 O1 180.0 3_656 . ?
O5 Cu2 O8 178.59(17) . . ?
O5 Cu2 O7 86.84(16) . . ?
O8 Cu2 O7 92.14(17) . . ?
O5 Cu2 O6 92.14(16) . . ?
O8 Cu2 O6 88.35(19) . . ?
O7 Cu2 O6 154.07(17) . . ?
O5 Cu2 O2 90.25(15) . . ?
O8 Cu2 O2 91.02(16) . . ?
O7 Cu2 O2 110.42(15) . . ?
O6 Cu2 O2 95.49(14) . . ?
N2 O2 Cu2 123.0(3) . . ?
C13 O3 Cu1 124.7(3) . . ?
C15 O4 Cu1 124.4(3) . . ?
C25 O5 Cu2 125.3(4) . . ?
C23 O6 Cu2 124.4(4) . . ?
C18 O7 Cu2 124.4(4) . . ?
N1 O1 Cu1 163.5(3) . . ?
C20 O8 Cu2 125.1(4) . . ?
O2 N2 C5 126.4(4) . . ?
O2 N2 C7 120.6(3) . . ?
C5 N2 C7 112.4(4) . . ?
O1 N1 C5 126.2(4) . . ?
O1 N1 C6 121.5(4) . . ?
C5 N1 C6 112.2(4) . . ?
C2 C1 C2 121.0(6) 2 . ?
C2 C1 H1 119.5 2 . ?
C2 C1 H1 119.5 . . ?
O4 C15 C14 128.1(4) . . ?
O4 C15 C16 113.3(4) . . ?
C14 C15 C16 118.6(4) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 C5 118.9(4) . . ?
C3 C2 C5 121.4(4) . . ?
O3 C13 C14 128.6(5) . . ?
O3 C13 C12 112.7(4) . . ?
C14 C13 C12 118.6(4) . . ?
N2 C5 N1 107.4(4) . . ?
N2 C5 C2 126.9(4) . . ?
N1 C5 C2 125.5(4) . . ?
N1 C6 C9 106.7(4) . . ?
N1 C6 C8 109.3(4) . . ?
C9 C6 C8 111.0(4) . . ?
N1 C6 C7 100.5(3) . . ?
C9 C6 C7 113.2(4) . . ?
C8 C6 C7 115.3(4) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
N2 C7 C11 110.2(4) . . ?
N2 C7 C10 105.7(4) . . ?
C11 C7 C10 110.8(4) . . ?
N2 C7 C6 100.1(3) . . ?
C11 C7 C6 115.5(4) . . ?
C10 C7 C6 113.5(4) . . ?
F5 C16 F6 107.4(5) . . ?
F5 C16 F4 108.0(5) . . ?
F6 C16 F4 105.9(5) . . ?
F5 C16 C15 111.6(4) . . ?
F6 C16 C15 113.1(5) . . ?
F4 C16 C15 110.5(5) . . ?
C3 C4 C3 122.3(6) 2 . ?
C3 C4 H4 118.9 2 . ?
C3 C4 H4 118.9 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O7 C18 C19 127.9(5) . . ?
O7 C18 C17 113.7(5) . . ?
C19 C18 C17 118.4(5) . . ?
O5 C25 C24 129.6(5) . . ?
O5 C25 C26 112.7(5) . . ?
C24 C25 C26 117.6(5) . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
F15 C22 F13 108.9(6) . . ?
F15 C22 F14 107.4(6) . . ?
F13 C22 F14 105.1(6) . . ?
F15 C22 C23 110.6(5) . . ?
F13 C22 C23 112.8(5) . . ?
F14 C22 C23 111.7(5) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O6 C23 C24 128.3(5) . . ?
O6 C23 C22 113.6(5) . . ?
C24 C23 C22 118.0(5) . . ?
O8 C20 C19 128.9(5) . . ?
O8 C20 C21 113.2(6) . . ?
C19 C20 C21 117.9(6) . . ?
F1 C12 F3 107.4(5) . . ?
F1 C12 F2 107.2(5) . . ?
F3 C12 F2 107.5(5) . . ?
F1 C12 C13 110.2(5) . . ?
F3 C12 C13 111.3(5) . . ?
F2 C12 C13 113.0(5) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
F9 C17 F8 107.8(5) . . ?
F9 C17 F7 106.1(6) . . ?
F8 C17 F7 107.2(5) . . ?
F9 C17 C18 111.7(5) . . ?
F8 C17 C18 113.0(5) . . ?
F7 C17 C18 110.6(5) . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
F17 C26 F18 110.4(8) . . ?
F17 C26 F16 106.6(7) . . ?
F18 C26 F16 104.0(7) . . ?
F17 C26 C25 114.3(6) . . ?
F18 C26 C25 111.9(6) . . ?
F16 C26 C25 108.9(7) . . ?
F10 C21 F11 108.6(9) . . ?
F10 C21 F12 108.3(8) . . ?
F11 C21 F12 106.5(7) . . ?
F10 C21 C20 111.2(7) . . ?
F11 C21 C20 113.2(6) . . ?
F12 C21 C20 108.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu2 O2 N2 179.1(3) . . . . ?
O8 Cu2 O2 N2 -1.5(3) . . . . ?
O7 Cu2 O2 N2 -94.2(3) . . . . ?
O6 Cu2 O2 N2 86.9(3) . . . . ?
O3 Cu1 O3 C13 43(3) 3_656 . . . ?
O4 Cu1 O3 C13 174.7(4) 3_656 . . . ?
O4 Cu1 O3 C13 -5.3(4) . . . . ?
O1 Cu1 O3 C13 88.1(4) 3_656 . . . ?
O1 Cu1 O3 C13 -91.9(4) . . . . ?
O3 Cu1 O4 C15 4.0(4) . . . . ?
O3 Cu1 O4 C15 -176.0(4) 3_656 . . . ?
O4 Cu1 O4 C15 -161(9) 3_656 . . . ?
O1 Cu1 O4 C15 -82.1(4) 3_656 . . . ?
O1 Cu1 O4 C15 97.9(4) . . . . ?
O8 Cu2 O5 C25 111(8) . . . . ?
O7 Cu2 O5 C25 155.2(5) . . . . ?
O6 Cu2 O5 C25 1.1(5) . . . . ?
O2 Cu2 O5 C25 -94.4(5) . . . . ?
O5 Cu2 O6 C23 -1.8(4) . . . . ?
O8 Cu2 O6 C23 179.5(4) . . . . ?
O7 Cu2 O6 C23 -89.0(5) . . . . ?
O2 Cu2 O6 C23 88.6(4) . . . . ?
O5 Cu2 O7 C18 -169.4(4) . . . . ?
O8 Cu2 O7 C18 9.7(4) . . . . ?
O6 Cu2 O7 C18 -81.0(6) . . . . ?
O2 Cu2 O7 C18 101.6(4) . . . . ?
O3 Cu1 O1 N1 -69.4(15) . . . . ?
O3 Cu1 O1 N1 110.6(15) 3_656 . . . ?
O4 Cu1 O1 N1 17.7(15) 3_656 . . . ?
O4 Cu1 O1 N1 -162.3(15) . . . . ?
O1 Cu1 O1 N1 160(8) 3_656 . . . ?
O5 Cu2 O8 C20 36(8) . . . . ?
O7 Cu2 O8 C20 -8.0(5) . . . . ?
O6 Cu2 O8 C20 146.1(5) . . . . ?
O2 Cu2 O8 C20 -118.4(5) . . . . ?
Cu2 O2 N2 C5 77.5(5) . . . . ?
Cu2 O2 N2 C7 -112.2(4) . . . . ?
Cu1 O1 N1 C5 -166.1(11) . . . . ?
Cu1 O1 N1 C6 9.4(17) . . . . ?
Cu1 O4 C15 C14 -0.8(7) . . . . ?
Cu1 O4 C15 C16 179.5(3) . . . . ?
C2 C1 C2 C3 -1.1(3) 2 . . . ?
C2 C1 C2 C5 174.8(5) 2 . . . ?
Cu1 O3 C13 C14 3.6(7) . . . . ?
Cu1 O3 C13 C12 -177.4(3) . . . . ?
O2 N2 C5 N1 -175.8(4) . . . . ?
C7 N2 C5 N1 13.2(5) . . . . ?
O2 N2 C5 C2 9.3(7) . . . . ?
C7 N2 C5 C2 -161.6(4) . . . . ?
O1 N1 C5 N2 -178.5(5) . . . . ?
C6 N1 C5 N2 5.6(5) . . . . ?
O1 N1 C5 C2 -3.6(8) . . . . ?
C6 N1 C5 C2 -179.5(4) . . . . ?
C1 C2 C5 N2 15.3(7) . . . . ?
C3 C2 C5 N2 -168.8(5) . . . . ?
C1 C2 C5 N1 -158.6(4) . . . . ?
C3 C2 C5 N1 17.3(7) . . . . ?
O1 N1 C6 C9 -78.3(6) . . . . ?
C5 N1 C6 C9 97.8(5) . . . . ?
O1 N1 C6 C8 41.8(6) . . . . ?
C5 N1 C6 C8 -142.1(4) . . . . ?
O1 N1 C6 C7 163.5(5) . . . . ?
C5 N1 C6 C7 -20.4(5) . . . . ?
C1 C2 C3 C4 2.2(7) . . . . ?
C5 C2 C3 C4 -173.6(4) . . . . ?
O2 N2 C7 C11 41.2(6) . . . . ?
C5 N2 C7 C11 -147.2(4) . . . . ?
O2 N2 C7 C10 -78.6(5) . . . . ?
C5 N2 C7 C10 93.0(4) . . . . ?
O2 N2 C7 C6 163.4(4) . . . . ?
C5 N2 C7 C6 -25.1(5) . . . . ?
N1 C6 C7 N2 25.0(4) . . . . ?
C9 C6 C7 N2 -88.4(4) . . . . ?
C8 C6 C7 N2 142.3(4) . . . . ?
N1 C6 C7 C11 143.3(4) . . . . ?
C9 C6 C7 C11 29.9(6) . . . . ?
C8 C6 C7 C11 -99.4(5) . . . . ?
N1 C6 C7 C10 -87.2(4) . . . . ?
C9 C6 C7 C10 159.4(4) . . . . ?
C8 C6 C7 C10 30.1(6) . . . . ?
O4 C15 C16 F5 -50.7(6) . . . . ?
C14 C15 C16 F5 129.6(5) . . . . ?
O4 C15 C16 F6 -172.0(5) . . . . ?
C14 C15 C16 F6 8.3(7) . . . . ?
O4 C15 C16 F4 69.5(6) . . . . ?
C14 C15 C16 F4 -110.3(6) . . . . ?
C2 C3 C4 C3 -1.1(3) . . . 2 ?
O4 C15 C14 C13 -2.9(8) . . . . ?
C16 C15 C14 C13 176.9(5) . . . . ?
O3 C13 C14 C15 1.3(8) . . . . ?
C12 C13 C14 C15 -177.6(5) . . . . ?
Cu2 O7 C18 C19 -9.6(8) . . . . ?
Cu2 O7 C18 C17 171.0(4) . . . . ?
Cu2 O5 C25 C24 -0.7(10) . . . . ?
Cu2 O5 C25 C26 176.9(5) . . . . ?
Cu2 O6 C23 C24 2.1(8) . . . . ?
Cu2 O6 C23 C22 -177.2(4) . . . . ?
F15 C22 C23 O6 76.8(7) . . . . ?
F13 C22 C23 O6 -160.8(6) . . . . ?
F14 C22 C23 O6 -42.7(7) . . . . ?
F15 C22 C23 C24 -102.6(7) . . . . ?
F13 C22 C23 C24 19.7(8) . . . . ?
F14 C22 C23 C24 137.9(6) . . . . ?
Cu2 O8 C20 C19 5.9(10) . . . . ?
Cu2 O8 C20 C21 -174.7(5) . . . . ?
O3 C13 C12 F1 -73.8(6) . . . . ?
C14 C13 C12 F1 105.4(6) . . . . ?
O3 C13 C12 F3 45.2(6) . . . . ?
C14 C13 C12 F3 -135.6(5) . . . . ?
O3 C13 C12 F2 166.3(5) . . . . ?
C14 C13 C12 F2 -14.6(7) . . . . ?
O8 C20 C19 C18 -2.1(10) . . . . ?
C21 C20 C19 C18 178.6(6) . . . . ?
O7 C18 C19 C20 4.2(9) . . . . ?
C17 C18 C19 C20 -176.4(5) . . . . ?
O7 C18 C17 F9 72.1(7) . . . . ?
C19 C18 C17 F9 -107.3(6) . . . . ?
O7 C18 C17 F8 -166.0(5) . . . . ?
C19 C18 C17 F8 14.5(8) . . . . ?
O7 C18 C17 F7 -45.9(7) . . . . ?
C19 C18 C17 F7 134.6(5) . . . . ?
O5 C25 C24 C23 0.3(11) . . . . ?
C26 C25 C24 C23 -177.2(7) . . . . ?
O6 C23 C24 C25 -1.2(10) . . . . ?
C22 C23 C24 C25 178.1(6) . . . . ?
O5 C25 C26 F17 179.0(8) . . . . ?
C24 C25 C26 F17 -3.1(12) . . . . ?
O5 C25 C26 F18 -54.5(9) . . . . ?
C24 C25 C26 F18 123.4(7) . . . . ?
O5 C25 C26 F16 59.9(9) . . . . ?
C24 C25 C26 F16 -122.2(7) . . . . ?
O8 C20 C21 F10 45.2(10) . . . . ?
C19 C20 C21 F10 -135.4(8) . . . . ?
O8 C20 C21 F11 167.7(8) . . . . ?
C19 C20 C21 F11 -12.9(12) . . . . ?
O8 C20 C21 F12 -74.1(9) . . . . ?
C19 C20 C21 F12 105.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         5.405
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.212
####################################################################### 
# 
# 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_A130K
_database_code_depnum_ccdc_archive 'CCDC 1560332'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.6008(8)
_cell_length_b                   16.4423(9)
_cell_length_c                   16.3539(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                90.00
_cell_volume                     3625.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9036
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      28.27

_exptl_crystal_description       cuboid
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4942
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49552
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         28.35
_reflns_number_total             9021
_reflns_number_gt                6801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1430P)²+15.8043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9021
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2673
_refine_ls_wR_factor_gt          0.2372
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.0000 0.5000 0.02032(19) Uani 1 2 d S . .
Cu2 Cu 0.62878(6) 0.37710(4) 0.38821(4) 0.0453(2) Uani 1 1 d . . .
O8 O 0.9961(2) 0.02943(19) 0.61396(17) 0.0239(6) Uani 1 1 d . . .
O7 O 0.8630(2) -0.0326(2) 0.48357(18) 0.0254(6) Uani 1 1 d . . .
O2 O 0.7800(2) 0.36659(18) 0.36413(19) 0.0295(7) Uani 1 1 d . . .
F13 F 0.6401(2) -0.0554(2) 0.5609(2) 0.0485(8) Uani 1 1 d . . .
O1 O 0.9607(3) 0.13459(19) 0.4434(2) 0.0358(8) Uani 1 1 d . . .
O6 O 0.5367(3) 0.3140(2) 0.3100(2) 0.0375(8) Uani 1 1 d . . .
F16 F 0.8650(3) 0.0382(3) 0.7818(2) 0.0685(13) Uani 1 1 d . . .
N2 N 0.8437(3) 0.3162(2) 0.4020(2) 0.0239(7) Uani 1 1 d . . .
F11 F 0.3581(3) 0.1620(3) 0.2895(3) 0.0695(12) Uani 1 1 d . . .
O4 O 0.6438(3) 0.4536(3) 0.4822(2) 0.0447(9) Uani 1 1 d . . .
N1 N 0.9266(3) 0.2065(2) 0.4419(2) 0.0261(7) Uani 1 1 d . . .
F10 F 0.3547(3) 0.2815(3) 0.2354(3) 0.0781(14) Uani 1 1 d . . .
F14 F 0.6700(3) -0.0436(4) 0.4372(2) 0.0871(18) Uani 1 1 d . . .
O3 O 0.6111(4) 0.4653(2) 0.3102(3) 0.0528(11) Uani 1 1 d . . .
O5 O 0.6465(3) 0.2888(3) 0.4654(3) 0.0578(13) Uani 1 1 d . . .
F17 F 0.9821(4) 0.1137(3) 0.7522(2) 0.0774(14) Uani 1 1 d . . .
F18 F 1.0103(4) -0.0081(3) 0.7840(2) 0.0790(15) Uani 1 1 d . . .
F12 F 0.4518(4) 0.1903(3) 0.1979(3) 0.0811(15) Uani 1 1 d . . .
F15 F 0.7095(3) -0.1518(3) 0.5044(4) 0.0864(16) Uani 1 1 d . . .
F8 F 0.5496(4) 0.1130(3) 0.5406(3) 0.0942(19) Uani 1 1 d . . .
C25 C 0.9239(3) 0.0162(3) 0.6521(2) 0.0255(8) Uani 1 1 d . . .
C1 C 0.7500 0.2330(3) 0.2500 0.0227(11) Uani 1 2 d S . .
H1 H 0.7500 0.2896 0.2500 0.027 Uiso 1 2 calc SR . .
C5 C 0.8528(3) 0.2365(2) 0.3860(2) 0.0226(8) Uani 1 1 d . . .
F6 F 0.7463(4) 0.5570(4) 0.5993(3) 0.107(2) Uani 1 1 d . . .
C2 C 0.7984(3) 0.1908(2) 0.3178(2) 0.0223(7) Uani 1 1 d . . .
C23 C 0.8089(3) -0.0375(3) 0.5395(3) 0.0264(8) Uani 1 1 d . . .
C6 C 0.9624(3) 0.2672(3) 0.5079(3) 0.0301(9) Uani 1 1 d . . .
F9 F 0.7038(4) 0.1311(3) 0.5284(5) 0.123(3) Uani 1 1 d . . .
C7 C 0.9266(3) 0.3477(3) 0.4631(3) 0.0290(9) Uani 1 1 d . . .
C24 C 0.8316(3) -0.0160(3) 0.6227(3) 0.0306(9) Uani 1 1 d . . .
H24 H 0.7846 -0.0233 0.6584 0.037 Uiso 1 1 calc R . .
C3 C 0.7970(4) 0.1060(3) 0.3181(3) 0.0341(10) Uani 1 1 d . . .
H3 H 0.8273 0.0774 0.3636 0.041 Uiso 1 1 calc R . .
F3 F 0.6433(7) 0.5700(4) 0.1920(3) 0.119(3) Uani 1 1 d . . .
C20 C 0.4966(3) 0.2488(3) 0.3289(3) 0.0334(10) Uani 1 1 d . . .
F7 F 0.6348(7) 0.2063(5) 0.6024(3) 0.150(4) Uani 1 1 d . . .
C19 C 0.5192(4) 0.2023(3) 0.3994(3) 0.0395(11) Uani 1 1 d . . .
H19 H 0.4842 0.1545 0.4053 0.047 Uiso 1 1 calc R . .
F5 F 0.5952(4) 0.5508(5) 0.6067(3) 0.107(2) Uani 1 1 d . . .
C4 C 0.7500 0.0646(4) 0.2500 0.0414(18) Uani 1 2 d S . .
H4 H 0.7500 0.0080 0.2500 0.050 Uiso 1 2 calc SR . .
C26 C 0.9436(4) 0.0407(4) 0.7431(3) 0.0382(11) Uani 1 1 d . . .
C11 C 0.8883(4) 0.4118(3) 0.5174(3) 0.0401(11) Uani 1 1 d . . .
H11 H 0.8734 0.4606 0.4860 0.060 Uiso 1 1 calc R . .
H11A H 0.9380 0.4232 0.5633 0.060 Uiso 1 1 calc R . .
H11B H 0.8293 0.3923 0.5373 0.060 Uiso 1 1 calc R . .
C10 C 1.0020(4) 0.3838(3) 0.4108(4) 0.0427(12) Uani 1 1 d . . .
H10 H 1.0253 0.3418 0.3774 0.064 Uiso 1 1 calc R . .
H10A H 1.0569 0.4063 0.4465 0.064 Uiso 1 1 calc R . .
H10B H 0.9707 0.4259 0.3759 0.064 Uiso 1 1 calc R . .
C9 C 0.9086(4) 0.2473(3) 0.5814(3) 0.0414(12) Uani 1 1 d . . .
H9 H 0.9219 0.1920 0.5979 0.062 Uiso 1 1 calc R . .
H9A H 0.8385 0.2545 0.5662 0.062 Uiso 1 1 calc R . .
H9B H 0.9315 0.2830 0.6264 0.062 Uiso 1 1 calc R . .
C22 C 0.7053(4) -0.0719(4) 0.5099(3) 0.0437(13) Uani 1 1 d . . .
F2 F 0.5015(7) 0.5867(5) 0.2188(4) 0.141(3) Uani 1 1 d . . .
C8 C 1.0736(4) 0.2592(4) 0.5302(4) 0.0454(13) Uani 1 1 d . . .
H8 H 1.0887 0.2086 0.5583 0.068 Uiso 1 1 calc R . .
H8A H 1.0979 0.3035 0.5655 0.068 Uiso 1 1 calc R . .
H8B H 1.1048 0.2606 0.4808 0.068 Uiso 1 1 calc R . .
C15 C 0.6442(4) 0.5298(4) 0.4770(4) 0.0478(13) Uani 1 1 d . . .
F1 F 0.6162(9) 0.6692(3) 0.2665(4) 0.174(4) Uani 1 1 d . . .
C18 C 0.5927(4) 0.2257(3) 0.4609(4) 0.0459(13) Uani 1 1 d . . .
C21 C 0.4140(5) 0.2200(4) 0.2626(4) 0.0513(15) Uani 1 1 d . . .
C13 C 0.6134(6) 0.5380(4) 0.3270(4) 0.0547(16) Uani 1 1 d . . .
F4 F 0.6489(9) 0.6511(4) 0.5526(4) 0.174(5) Uani 1 1 d . . .
C16 C 0.6583(5) 0.5724(5) 0.5586(5) 0.0600(17) Uani 1 1 d . . .
C14 C 0.6328(6) 0.5742(4) 0.4040(4) 0.0606(17) Uani 1 1 d . . .
H27 H 0.6384 0.6305 0.4070 0.073 Uiso 1 1 calc R . .
C17 C 0.6160(6) 0.1703(5) 0.5362(6) 0.087(3) Uani 1 1 d . . .
C12 C 0.5954(9) 0.5928(4) 0.2516(5) 0.085(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.923(3) . ?
Cu1 O7 1.923(3) 3_756 ?
Cu1 O8 1.933(3) 3_756 ?
Cu1 O8 1.933(3) . ?
Cu1 O1 2.431(3) . ?
Cu1 O1 2.431(3) 3_756 ?
Cu2 O5 1.919(4) . ?
Cu2 O3 1.925(4) . ?
Cu2 O6 1.964(3) . ?
Cu2 O4 1.976(4) . ?
Cu2 O2 2.151(3) . ?
O8 C25 1.250(5) . ?
O7 C23 1.250(5) . ?
O2 N2 1.296(4) . ?
F13 C22 1.323(6) . ?
O1 N1 1.268(5) . ?
O6 C20 1.259(6) . ?
F16 C26 1.313(6) . ?
N2 C5 1.345(5) . ?
N2 C7 1.496(5) . ?
F11 C21 1.330(7) . ?
O4 C15 1.257(8) . ?
N1 C5 1.359(5) . ?
N1 C6 1.503(5) . ?
F10 C21 1.333(8) . ?
F14 C22 1.307(7) . ?
O3 C13 1.225(7) . ?
O5 C18 1.266(7) . ?
F17 C26 1.310(7) . ?
F18 C26 1.325(7) . ?
F12 C21 1.328(8) . ?
F15 C22 1.318(8) . ?
F8 C17 1.312(8) . ?
C25 C24 1.388(6) . ?
C25 C26 1.531(6) . ?
C1 C2 1.397(5) 2_655 ?
C1 C2 1.397(5) . ?
C1 H1 0.9300 . ?
C5 C2 1.462(5) . ?
F6 C16 1.315(9) . ?
C2 C3 1.396(6) . ?
C23 C24 1.400(6) . ?
C23 C22 1.536(6) . ?
C6 C8 1.515(7) . ?
C6 C9 1.523(7) . ?
C6 C7 1.559(6) . ?
F9 C17 1.377(13) . ?
C7 C11 1.514(7) . ?
C7 C10 1.538(7) . ?
C24 H24 0.9300 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
F3 C12 1.296(12) . ?
C20 C19 1.384(7) . ?
C20 C21 1.530(7) . ?
F7 C17 1.231(12) . ?
C19 C18 1.376(7) . ?
C19 H19 0.9300 . ?
F5 C16 1.290(9) . ?
C4 C3 1.387(5) 2_655 ?
C4 H4 0.9300 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
F2 C12 1.321(13) . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C15 C14 1.389(9) . ?
C15 C16 1.497(9) . ?
F1 C12 1.304(10) . ?
C18 C17 1.532(8) . ?
C13 C14 1.387(9) . ?
C13 C12 1.521(9) . ?
F4 C16 1.302(10) . ?
C14 H27 0.9300 . ?

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
O7 Cu1 O7 180.0 . 3_756 ?
O7 Cu1 O8 86.84(12) . 3_756 ?
O7 Cu1 O8 93.16(12) 3_756 3_756 ?
O7 Cu1 O8 93.16(12) . . ?
O7 Cu1 O8 86.84(12) 3_756 . ?
O8 Cu1 O8 180.0 3_756 . ?
O7 Cu1 O1 92.30(13) . . ?
O7 Cu1 O1 87.70(13) 3_756 . ?
O8 Cu1 O1 83.87(12) 3_756 . ?
O8 Cu1 O1 96.13(12) . . ?
O7 Cu1 O1 87.70(13) . 3_756 ?
O7 Cu1 O1 92.30(13) 3_756 3_756 ?
O8 Cu1 O1 96.13(12) 3_756 3_756 ?
O8 Cu1 O1 83.87(12) . 3_756 ?
O1 Cu1 O1 180.0 . 3_756 ?
O5 Cu2 O3 179.7(2) . . ?
O5 Cu2 O6 92.45(16) . . ?
O3 Cu2 O6 87.33(17) . . ?
O5 Cu2 O4 88.76(19) . . ?
O3 Cu2 O4 91.57(18) . . ?
O6 Cu2 O4 146.56(17) . . ?
O5 Cu2 O2 91.11(17) . . ?
O3 Cu2 O2 88.74(18) . . ?
O6 Cu2 O2 112.40(14) . . ?
O4 Cu2 O2 100.98(15) . . ?
C25 O8 Cu1 124.1(3) . . ?
C23 O7 Cu1 124.7(3) . . ?
N2 O2 Cu2 124.0(3) . . ?
N1 O1 Cu1 156.5(3) . . ?
C20 O6 Cu2 123.3(3) . . ?
O2 N2 C5 127.0(3) . . ?
O2 N2 C7 119.7(3) . . ?
C5 N2 C7 112.8(3) . . ?
C15 O4 Cu2 125.6(4) . . ?
O1 N1 C5 126.0(4) . . ?
O1 N1 C6 121.5(3) . . ?
C5 N1 C6 112.4(3) . . ?
C13 O3 Cu2 126.1(4) . . ?
C18 O5 Cu2 124.0(3) . . ?
O8 C25 C24 128.8(4) . . ?
O8 C25 C26 113.0(4) . . ?
C24 C25 C26 118.2(4) . . ?
C2 C1 C2 120.4(5) 2_655 . ?
C2 C1 H1 119.8 2_655 . ?
C2 C1 H1 119.8 . . ?
N2 C5 N1 107.5(3) . . ?
N2 C5 C2 126.8(4) . . ?
N1 C5 C2 125.5(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C5 121.1(4) . . ?
C1 C2 C5 119.2(4) . . ?
O7 C23 C24 128.2(4) . . ?
O7 C23 C22 113.4(4) . . ?
C24 C23 C22 118.4(4) . . ?
N1 C6 C8 109.5(4) . . ?
N1 C6 C9 106.3(4) . . ?
C8 C6 C9 111.1(4) . . ?
N1 C6 C7 100.1(3) . . ?
C8 C6 C7 115.2(4) . . ?
C9 C6 C7 113.6(4) . . ?
N2 C7 C11 110.2(4) . . ?
N2 C7 C10 105.2(4) . . ?
C11 C7 C10 111.3(4) . . ?
N2 C7 C6 100.4(3) . . ?
C11 C7 C6 115.2(4) . . ?
C10 C7 C6 113.5(4) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O6 C20 C19 128.2(5) . . ?
O6 C20 C21 113.0(4) . . ?
C19 C20 C21 118.8(5) . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C3 C4 C3 121.2(6) . 2_655 ?
C3 C4 H4 119.4 . . ?
C3 C4 H4 119.4 2_655 . ?
F17 C26 F16 108.2(5) . . ?
F17 C26 F18 105.2(5) . . ?
F16 C26 F18 106.6(5) . . ?
F17 C26 C25 111.6(4) . . ?
F16 C26 C25 114.2(4) . . ?
F18 C26 C25 110.5(4) . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
F14 C22 F15 107.9(6) . . ?
F14 C22 F13 107.6(5) . . ?
F15 C22 F13 106.7(5) . . ?
F14 C22 C23 111.5(4) . . ?
F15 C22 C23 110.0(5) . . ?
F13 C22 C23 112.9(4) . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C15 C14 125.6(6) . . ?
O4 C15 C16 114.0(6) . . ?
C14 C15 C16 120.4(6) . . ?
O5 C18 C19 129.1(5) . . ?
O5 C18 C17 112.6(5) . . ?
C19 C18 C17 118.3(5) . . ?
F12 C21 F11 107.4(6) . . ?
F12 C21 F10 107.1(5) . . ?
F11 C21 F10 107.8(5) . . ?
F12 C21 C20 110.7(5) . . ?
F11 C21 C20 112.7(5) . . ?
F10 C21 C20 110.8(5) . . ?
O3 C13 C14 128.2(6) . . ?
O3 C13 C12 113.5(6) . . ?
C14 C13 C12 118.2(6) . . ?
F5 C16 F4 104.7(7) . . ?
F5 C16 F6 105.8(7) . . ?
F4 C16 F6 107.6(8) . . ?
F5 C16 C15 113.4(6) . . ?
F4 C16 C15 113.5(7) . . ?
F6 C16 C15 111.2(5) . . ?
C13 C14 C15 122.7(6) . . ?
C13 C14 H27 118.6 . . ?
C15 C14 H27 118.6 . . ?
F7 C17 F8 111.3(9) . . ?
F7 C17 F9 103.0(7) . . ?
F8 C17 F9 106.3(7) . . ?
F7 C17 C18 114.7(7) . . ?
F8 C17 C18 113.5(5) . . ?
F9 C17 C18 107.0(8) . . ?
F3 C12 F1 107.5(9) . . ?
F3 C12 F2 103.2(8) . . ?
F1 C12 F2 108.8(9) . . ?
F3 C12 C13 113.3(7) . . ?
F1 C12 C13 114.3(7) . . ?
F2 C12 C13 109.2(8) . . ?

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
O7 Cu1 O8 C25 7.2(4) . . . . ?
O7 Cu1 O8 C25 -172.8(4) 3_756 . . . ?
O8 Cu1 O8 C25 -87(19) 3_756 . . . ?
O1 Cu1 O8 C25 99.8(3) . . . . ?
O1 Cu1 O8 C25 -80.2(3) 3_756 . . . ?
O7 Cu1 O7 C23 -14(23) 3_756 . . . ?
O8 Cu1 O7 C23 172.7(4) 3_756 . . . ?
O8 Cu1 O7 C23 -7.3(4) . . . . ?
O1 Cu1 O7 C23 -103.6(4) . . . . ?
O1 Cu1 O7 C23 76.4(4) 3_756 . . . ?
O5 Cu2 O2 N2 -3.6(3) . . . . ?
O3 Cu2 O2 N2 176.7(3) . . . . ?
O6 Cu2 O2 N2 -96.7(3) . . . . ?
O4 Cu2 O2 N2 85.4(3) . . . . ?
O7 Cu1 O1 N1 71.8(7) . . . . ?
O7 Cu1 O1 N1 -108.2(7) 3_756 . . . ?
O8 Cu1 O1 N1 158.4(7) 3_756 . . . ?
O8 Cu1 O1 N1 -21.6(7) . . . . ?
O1 Cu1 O1 N1 -42(28) 3_756 . . . ?
O5 Cu2 O6 C20 14.6(4) . . . . ?
O3 Cu2 O6 C20 -165.7(4) . . . . ?
O4 Cu2 O6 C20 -76.9(5) . . . . ?
O2 Cu2 O6 C20 106.8(4) . . . . ?
Cu2 O2 N2 C5 80.6(5) . . . . ?
Cu2 O2 N2 C7 -108.4(4) . . . . ?
O5 Cu2 O4 C15 176.8(5) . . . . ?
O3 Cu2 O4 C15 -3.1(5) . . . . ?
O6 Cu2 O4 C15 -90.6(5) . . . . ?
O2 Cu2 O4 C15 85.9(5) . . . . ?
Cu1 O1 N1 C5 -118.6(7) . . . . ?
Cu1 O1 N1 C6 57.7(9) . . . . ?
O5 Cu2 O3 C13 -163(100) . . . . ?
O6 Cu2 O3 C13 147.9(6) . . . . ?
O4 Cu2 O3 C13 1.3(6) . . . . ?
O2 Cu2 O3 C13 -99.6(6) . . . . ?
O3 Cu2 O5 C18 -61(36) . . . . ?
O6 Cu2 O5 C18 -12.3(6) . . . . ?
O4 Cu2 O5 C18 134.3(6) . . . . ?
O2 Cu2 O5 C18 -124.7(6) . . . . ?
Cu1 O8 C25 C24 -4.5(7) . . . . ?
Cu1 O8 C25 C26 176.2(3) . . . . ?
O2 N2 C5 N1 -178.1(4) . . . . ?
C7 N2 C5 N1 10.4(5) . . . . ?
O2 N2 C5 C2 5.7(7) . . . . ?
C7 N2 C5 C2 -165.9(4) . . . . ?
O1 N1 C5 N2 -175.5(4) . . . . ?
C6 N1 C5 N2 7.8(5) . . . . ?
O1 N1 C5 C2 0.8(7) . . . . ?
C6 N1 C5 C2 -175.8(4) . . . . ?
C2 C1 C2 C3 -0.9(3) 2_655 . . . ?
C2 C1 C2 C5 176.8(4) 2_655 . . . ?
N2 C5 C2 C3 -165.0(5) . . . . ?
N1 C5 C2 C3 19.4(7) . . . . ?
N2 C5 C2 C1 17.3(6) . . . . ?
N1 C5 C2 C1 -158.3(4) . . . . ?
Cu1 O7 C23 C24 4.7(7) . . . . ?
Cu1 O7 C23 C22 -175.2(3) . . . . ?
O1 N1 C6 C8 40.6(6) . . . . ?
C5 N1 C6 C8 -142.6(4) . . . . ?
O1 N1 C6 C9 -79.5(5) . . . . ?
C5 N1 C6 C9 97.3(4) . . . . ?
O1 N1 C6 C7 162.1(4) . . . . ?
C5 N1 C6 C7 -21.1(5) . . . . ?
O2 N2 C7 C11 43.1(5) . . . . ?
C5 N2 C7 C11 -144.7(4) . . . . ?
O2 N2 C7 C10 -77.0(5) . . . . ?
C5 N2 C7 C10 95.3(4) . . . . ?
O2 N2 C7 C6 165.0(4) . . . . ?
C5 N2 C7 C6 -22.8(5) . . . . ?
N1 C6 C7 N2 24.0(4) . . . . ?
C8 C6 C7 N2 141.3(4) . . . . ?
C9 C6 C7 N2 -88.9(4) . . . . ?
N1 C6 C7 C11 142.3(4) . . . . ?
C8 C6 C7 C11 -100.3(5) . . . . ?
C9 C6 C7 C11 29.4(5) . . . . ?
N1 C6 C7 C10 -87.7(4) . . . . ?
C8 C6 C7 C10 29.6(6) . . . . ?
C9 C6 C7 C10 159.4(4) . . . . ?
O8 C25 C24 C23 -0.9(8) . . . . ?
C26 C25 C24 C23 178.4(4) . . . . ?
O7 C23 C24 C25 0.8(8) . . . . ?
C22 C23 C24 C25 -179.3(5) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C5 C2 C3 C4 -175.8(4) . . . . ?
Cu2 O6 C20 C19 -11.6(8) . . . . ?
Cu2 O6 C20 C21 169.3(4) . . . . ?
O6 C20 C19 C18 1.1(9) . . . . ?
C21 C20 C19 C18 -179.9(6) . . . . ?
C2 C3 C4 C3 -0.9(3) . . . 2_655 ?
O8 C25 C26 F17 47.8(6) . . . . ?
C24 C25 C26 F17 -131.6(5) . . . . ?
O8 C25 C26 F16 171.0(5) . . . . ?
C24 C25 C26 F16 -8.4(7) . . . . ?
O8 C25 C26 F18 -68.9(6) . . . . ?
C24 C25 C26 F18 111.7(5) . . . . ?
O7 C23 C22 F14 -40.2(7) . . . . ?
C24 C23 C22 F14 139.9(5) . . . . ?
O7 C23 C22 F15 79.5(6) . . . . ?
C24 C23 C22 F15 -100.4(6) . . . . ?
O7 C23 C22 F13 -161.5(5) . . . . ?
C24 C23 C22 F13 18.6(7) . . . . ?
Cu2 O4 C15 C14 0.9(9) . . . . ?
Cu2 O4 C15 C16 -179.1(4) . . . . ?
Cu2 O5 C18 C19 6.7(11) . . . . ?
Cu2 O5 C18 C17 -173.1(6) . . . . ?
C20 C19 C18 O5 1.8(11) . . . . ?
C20 C19 C18 C17 -178.3(7) . . . . ?
O6 C20 C21 F12 73.4(7) . . . . ?
C19 C20 C21 F12 -105.8(6) . . . . ?
O6 C20 C21 F11 -166.3(5) . . . . ?
C19 C20 C21 F11 14.5(8) . . . . ?
O6 C20 C21 F10 -45.4(7) . . . . ?
C19 C20 C21 F10 135.4(5) . . . . ?
Cu2 O3 C13 C14 2.8(12) . . . . ?
Cu2 O3 C13 C12 -179.2(6) . . . . ?
O4 C15 C16 F5 -54.4(8) . . . . ?
C14 C15 C16 F5 125.6(8) . . . . ?
O4 C15 C16 F4 -173.6(8) . . . . ?
C14 C15 C16 F4 6.3(11) . . . . ?
O4 C15 C16 F6 64.8(8) . . . . ?
C14 C15 C16 F6 -115.3(8) . . . . ?
O3 C13 C14 C15 -6.2(13) . . . . ?
C12 C13 C14 C15 175.9(8) . . . . ?
O4 C15 C14 C13 4.0(12) . . . . ?
C16 C15 C14 C13 -175.9(7) . . . . ?
O5 C18 C17 F7 38.4(12) . . . . ?
C19 C18 C17 F7 -141.5(8) . . . . ?
O5 C18 C17 F8 167.8(8) . . . . ?
C19 C18 C17 F8 -12.0(13) . . . . ?
O5 C18 C17 F9 -75.2(9) . . . . ?
C19 C18 C17 F9 105.0(7) . . . . ?
O3 C13 C12 F3 -43.9(11) . . . . ?
C14 C13 C12 F3 134.3(9) . . . . ?
O3 C13 C12 F1 -167.5(10) . . . . ?
C14 C13 C12 F1 10.8(14) . . . . ?
O3 C13 C12 F2 70.4(10) . . . . ?
C14 C13 C12 F2 -111.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.892
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.158
####################################################################### 
# 
# 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_A85K
_database_code_depnum_ccdc_archive 'CCDC 1560334'
_audit_update_record             
;
2017-07-05 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu1.50 F18 N2 O8'
_chemical_formula_weight         910.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   13.458(4)
_cell_length_b                   15.961(4)
_cell_length_c                   17.039(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.050(7)
_cell_angle_gamma                90.00
_cell_volume                     3645.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    9104
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.28

_exptl_crystal_description       cuboid
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30545
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         28.47
_reflns_number_total             8933
_reflns_number_gt                4698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8933
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.1522
_refine_ls_wR_factor_ref         0.4716
_refine_ls_wR_factor_gt          0.4142
_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_restrained_S_all      1.545
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.0220(5) Uani 1 2 d S . .
Cu2 Cu 0.11018(11) 0.38242(9) 0.37434(8) 0.0324(4) Uani 1 1 d . . .
F17 F 0.8586(5) 0.0349(5) 0.4118(5) 0.0404(18) Uani 1 1 d . . .
O7 O 0.4943(5) -0.0363(5) 0.3918(4) 0.0241(15) Uani 1 1 d . . .
O2 O 0.2712(5) 0.3705(5) 0.3562(4) 0.0227(15) Uani 1 1 d . . .
O8 O 0.6358(5) 0.0373(5) 0.5000(4) 0.0271(17) Uani 1 1 d . . .
O3 O 0.0954(6) 0.4682(5) 0.2965(4) 0.0305(17) Uani 1 1 d . . .
F15 F 0.6209(5) -0.0758(6) 0.2247(4) 0.051(2) Uani 1 1 d . . .
F18 F 0.8339(6) 0.0353(7) 0.5352(5) 0.061(3) Uani 1 1 d . . .
F12 F -0.0312(6) 0.1779(6) 0.1925(5) 0.053(2) Uani 1 1 d . . .
F11 F -0.1313(6) 0.1393(5) 0.2741(5) 0.053(2) Uani 1 1 d . . .
F13 F 0.4796(6) -0.0162(6) 0.2250(4) 0.052(2) Uani 1 1 d . . .
O5 O 0.1213(6) 0.2958(5) 0.4521(5) 0.038(2) Uani 1 1 d . . .
F16 F 0.7962(6) 0.1440(5) 0.4619(6) 0.059(2) Uani 1 1 d . . .
F10 F -0.1430(6) 0.2621(6) 0.2233(5) 0.057(2) Uani 1 1 d . . .
O4 O 0.1255(7) 0.4646(6) 0.4604(5) 0.037(2) Uani 1 1 d . . .
O6 O 0.0301(6) 0.3111(5) 0.2979(5) 0.0367(19) Uani 1 1 d . . .
F14 F 0.4964(7) -0.1421(5) 0.2674(4) 0.056(2) Uani 1 1 d . . .
F6 F 0.2433(5) 0.5883(6) 0.5531(5) 0.057(2) Uani 1 1 d . . .
O1 O 0.4296(7) 0.1297(5) 0.4473(5) 0.042(2) Uani 1 1 d . . .
F8 F 0.0295(7) 0.1090(6) 0.5236(6) 0.074(3) Uani 1 1 d . . .
N1 N 0.4029(7) 0.2049(6) 0.4412(5) 0.0267(19) Uani 1 1 d . . .
C23 C 0.5652(7) -0.0350(7) 0.3488(6) 0.022(2) Uani 1 1 d . . .
N2 N 0.3297(6) 0.3191(6) 0.3967(5) 0.0252(19) Uani 1 1 d . . .
F2 F 0.0002(10) 0.5814(7) 0.1927(6) 0.095(4) Uani 1 1 d . . .
F9 F 0.1835(7) 0.1414(7) 0.5282(8) 0.102(5) Uani 1 1 d . . .
C5 C 0.3371(7) 0.2368(6) 0.3839(6) 0.023(2) Uani 1 1 d . . .
F5 F 0.0962(7) 0.5632(7) 0.5836(5) 0.068(3) Uani 1 1 d . . .
C1 C 0.2500 0.2321(9) 0.2500 0.020(3) Uani 1 2 d S . .
H1 H 0.2500 0.2903 0.2500 0.024 Uiso 1 2 calc SR . .
C4 C 0.2500 0.0604(11) 0.2500 0.031(3) Uani 1 2 d S . .
H4 H 0.2500 0.0021 0.2500 0.038 Uiso 1 2 calc SR . .
F3 F 0.1490(11) 0.5767(8) 0.1812(6) 0.095(4) Uani 1 1 d . . .
C3 C 0.2875(9) 0.1010(8) 0.3174(7) 0.033(3) Uani 1 1 d . . .
H3 H 0.3114 0.0712 0.3621 0.040 Uiso 1 1 calc R . .
F1 F 0.0871(12) 0.6777(6) 0.2442(6) 0.097(4) Uani 1 1 d . . .
C2 C 0.2883(8) 0.1875(7) 0.3166(6) 0.024(2) Uani 1 1 d . . .
C25 C 0.6879(8) 0.0266(7) 0.4446(6) 0.026(2) Uani 1 1 d . . .
C20 C -0.0057(8) 0.2392(8) 0.3165(8) 0.035(3) Uani 1 1 d . . .
C6 C 0.4379(8) 0.2708(7) 0.5005(6) 0.026(2) Uani 1 1 d . . .
F4 F 0.1262(11) 0.6731(7) 0.5180(7) 0.104(5) Uani 1 1 d . . .
C7 C 0.4124(8) 0.3515(7) 0.4543(6) 0.024(2) Uani 1 1 d . . .
C18 C 0.0770(8) 0.2274(9) 0.4481(7) 0.035(3) Uani 1 1 d . . .
C22 C 0.5429(9) -0.0669(9) 0.2679(7) 0.037(3) Uani 1 1 d . . .
C8 C 0.5489(8) 0.2559(8) 0.5257(8) 0.036(3) Uani 1 1 d . . .
H8 H 0.5591 0.1981 0.5399 0.054 Uiso 1 1 calc R . .
H8A H 0.5692 0.2908 0.5701 0.054 Uiso 1 1 calc R . .
H8B H 0.5877 0.2695 0.4828 0.054 Uiso 1 1 calc R . .
C11 C 0.3756(9) 0.4252(8) 0.4989(7) 0.033(3) Uani 1 1 d . . .
H11 H 0.3623 0.4713 0.4634 0.050 Uiso 1 1 calc R . .
H11A H 0.4256 0.4411 0.5398 0.050 Uiso 1 1 calc R . .
H11B H 0.3155 0.4099 0.5218 0.050 Uiso 1 1 calc R . .
C24 C 0.6641(8) -0.0068(8) 0.3694(7) 0.034(3) Uani 1 1 d . . .
H24 H 0.7121 -0.0105 0.3335 0.040 Uiso 1 1 calc R . .
C19 C 0.0128(9) 0.1944(8) 0.3841(9) 0.041(3) Uani 1 1 d . . .
H19 H -0.0165 0.1421 0.3888 0.049 Uiso 1 1 calc R . .
C10 C 0.4948(8) 0.3790(7) 0.4045(7) 0.032(2) Uani 1 1 d . . .
H10 H 0.5250 0.3306 0.3831 0.048 Uiso 1 1 calc R . .
H10A H 0.5443 0.4099 0.4366 0.048 Uiso 1 1 calc R . .
H10B H 0.4671 0.4140 0.3622 0.048 Uiso 1 1 calc R . .
F7 F 0.0866(12) 0.2186(9) 0.5860(8) 0.111(5) Uani 1 1 d . . .
C13 C 0.0997(12) 0.5429(9) 0.3104(8) 0.045(3) Uani 1 1 d . . .
C9 C 0.3723(11) 0.2587(9) 0.5702(7) 0.042(3) Uani 1 1 d . . .
H9 H 0.3709 0.2005 0.5841 0.064 Uiso 1 1 calc R . .
H9A H 0.3057 0.2776 0.5548 0.064 Uiso 1 1 calc R . .
H9B H 0.3997 0.2907 0.6147 0.064 Uiso 1 1 calc R . .
C16 C 0.1483(11) 0.5909(11) 0.5292(8) 0.049(4) Uani 1 1 d . . .
C21 C -0.0766(9) 0.2037(8) 0.2515(7) 0.034(3) Uani 1 1 d . . .
C15 C 0.1272(9) 0.5435(8) 0.4501(7) 0.036(3) Uani 1 1 d . . .
C26 C 0.7936(9) 0.0611(9) 0.4630(8) 0.042(3) Uani 1 1 d . . .
C17 C 0.0942(12) 0.1743(11) 0.5240(11) 0.057(4) Uani 1 1 d . . .
C12 C 0.0897(17) 0.5978(9) 0.2328(8) 0.066(6) Uani 1 1 d . . .
C14 C 0.1123(12) 0.5869(10) 0.3792(8) 0.049(3) Uani 1 1 d . . .
H14 H 0.1110 0.6452 0.3786 0.059 Uiso 1 1 calc R . .


_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 O7 1.928(8) 3_656 ?
Cu1 O7 1.928(8) . ?
Cu1 O8 1.922(7) 3_656 ?
Cu1 O8 1.922(7) . ?
Cu1 O1 2.416(8) 3_656 ?
Cu1 O1 2.416(8) . ?
Cu2 O3 1.905(8) . ?
Cu2 O5 1.912(8) . ?
Cu2 O4 1.965(8) . ?
Cu2 O6 1.977(8) . ?
Cu2 O2 2.224(7) . ?
F17 C26 1.355(13) . ?
O7 C23 1.254(11) . ?
O2 N2 1.293(11) . ?
O8 C25 1.236(12) . ?
O3 C13 1.215(16) . ?
F15 C22 1.342(12) . ?
F18 C26 1.364(17) . ?
F12 C21 1.289(13) . ?
F11 C21 1.341(13) . ?
F13 C22 1.343(16) . ?
O5 C18 1.243(15) . ?
F16 C26 1.323(17) . ?
F10 C21 1.351(15) . ?
O4 C15 1.272(16) . ?
O6 C20 1.295(15) . ?
F14 C22 1.353(15) . ?
F6 C16 1.308(16) . ?
O1 N1 1.255(12) . ?
F8 C17 1.358(17) . ?
N1 C5 1.358(13) . ?
N1 C6 1.505(13) . ?
C23 C24 1.419(15) . ?
C23 C22 1.475(15) . ?
N2 C5 1.338(13) . ?
N2 C7 1.509(13) . ?
F2 C12 1.36(2) . ?
F9 C17 1.31(2) . ?
C5 C2 1.494(14) . ?
F5 C16 1.290(17) . ?
C1 C2 1.398(12) . ?
C1 C2 1.398(12) 2 ?
C1 H1 0.9300 . ?
C4 C3 1.375(14) 2 ?
C4 C3 1.375(14) . ?
C4 H4 0.9300 . ?
F3 C12 1.28(2) . ?
C3 C2 1.382(16) . ?
C3 H3 0.9300 . ?
F1 C12 1.291(17) . ?
C25 C24 1.399(16) . ?
C25 C26 1.531(16) . ?
C20 C19 1.360(18) . ?
C20 C21 1.507(17) . ?
C6 C8 1.535(15) . ?
C6 C7 1.533(15) . ?
C6 C9 1.553(16) . ?
F4 C16 1.35(2) . ?
C7 C10 1.521(15) . ?
C7 C11 1.506(16) . ?
C18 C19 1.430(18) . ?
C18 C17 1.547(18) . ?
C8 H8 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C24 H24 0.9300 . ?
C19 H19 0.9300 . ?
C10 H10 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
F7 C17 1.28(2) . ?
C13 C14 1.364(19) . ?
C13 C12 1.582(19) . ?
C9 H9 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C16 C15 1.549(17) . ?
C15 C14 1.392(19) . ?
C14 H14 0.9300 . ?

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
O7 Cu1 O7 179.998(1) 3_656 . ?
O7 Cu1 O8 92.9(3) 3_656 3_656 ?
O7 Cu1 O8 87.1(3) . 3_656 ?
O7 Cu1 O8 87.1(3) 3_656 . ?
O7 Cu1 O8 92.9(3) . . ?
O8 Cu1 O8 180.00(12) 3_656 . ?
O7 Cu1 O1 85.4(3) 3_656 3_656 ?
O7 Cu1 O1 94.6(3) . 3_656 ?
O8 Cu1 O1 94.4(3) 3_656 3_656 ?
O8 Cu1 O1 85.6(3) . 3_656 ?
O7 Cu1 O1 94.6(3) 3_656 . ?
O7 Cu1 O1 85.4(3) . . ?
O8 Cu1 O1 85.6(3) 3_656 . ?
O8 Cu1 O1 94.4(3) . . ?
O1 Cu1 O1 179.999(1) 3_656 . ?
O3 Cu2 O5 178.5(4) . . ?
O3 Cu2 O4 92.1(4) . . ?
O5 Cu2 O4 88.2(4) . . ?
O3 Cu2 O6 86.4(4) . . ?
O5 Cu2 O6 92.6(4) . . ?
O4 Cu2 O6 153.1(4) . . ?
O3 Cu2 O2 90.5(3) . . ?
O5 Cu2 O2 90.9(3) . . ?
O4 Cu2 O2 97.0(3) . . ?
O6 Cu2 O2 109.9(3) . . ?
C23 O7 Cu1 125.9(7) . . ?
N2 O2 Cu2 122.4(6) . . ?
C25 O8 Cu1 124.1(7) . . ?
C13 O3 Cu2 124.7(8) . . ?
C18 O5 Cu2 126.1(8) . . ?
C15 O4 Cu2 124.0(8) . . ?
C20 O6 Cu2 122.8(8) . . ?
N1 O1 Cu1 161.9(7) . . ?
O1 N1 C5 125.6(9) . . ?
O1 N1 C6 122.8(8) . . ?
C5 N1 C6 111.5(8) . . ?
O7 C23 C24 127.3(10) . . ?
O7 C23 C22 115.9(9) . . ?
C24 C23 C22 116.8(9) . . ?
O2 N2 C5 125.9(9) . . ?
O2 N2 C7 120.7(8) . . ?
C5 N2 C7 112.4(9) . . ?
N2 C5 N1 107.7(9) . . ?
N2 C5 C2 127.5(9) . . ?
N1 C5 C2 124.7(9) . . ?
C2 C1 C2 118.9(14) . 2 ?
C2 C1 H1 120.6 . . ?
C2 C1 H1 120.6 2 . ?
C3 C4 C3 123.8(17) 2 . ?
C3 C4 H4 118.1 2 . ?
C3 C4 H4 118.1 . . ?
C2 C3 C4 117.7(12) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C2 C1 121.0(10) . . ?
C3 C2 C5 121.4(9) . . ?
C1 C2 C5 117.5(10) . . ?
O8 C25 C24 130.7(10) . . ?
O8 C25 C26 111.9(10) . . ?
C24 C25 C26 117.3(10) . . ?
O6 C20 C19 129.0(12) . . ?
O6 C20 C21 112.2(11) . . ?
C19 C20 C21 118.8(11) . . ?
N1 C6 C8 108.6(9) . . ?
N1 C6 C7 101.5(8) . . ?
C8 C6 C7 116.3(9) . . ?
N1 C6 C9 105.2(9) . . ?
C8 C6 C9 111.8(10) . . ?
C7 C6 C9 112.3(9) . . ?
N2 C7 C10 105.5(8) . . ?
N2 C7 C11 109.8(9) . . ?
C10 C7 C11 110.2(10) . . ?
N2 C7 C6 99.5(8) . . ?
C10 C7 C6 112.8(9) . . ?
C11 C7 C6 117.8(9) . . ?
O5 C18 C19 128.3(11) . . ?
O5 C18 C17 113.5(11) . . ?
C19 C18 C17 118.1(12) . . ?
F13 C22 F15 104.7(9) . . ?
F13 C22 F14 105.0(11) . . ?
F15 C22 F14 106.6(10) . . ?
F13 C22 C23 111.6(10) . . ?
F15 C22 C23 116.4(10) . . ?
F14 C22 C23 111.6(9) . . ?
C6 C8 H8 109.5 . . ?
C6 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C25 C24 C23 118.8(10) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C20 C19 C18 120.4(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C7 C10 H10 109.5 . . ?
C7 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C13 C14 132.3(13) . . ?
O3 C13 C12 112.4(11) . . ?
C14 C13 C12 115.3(13) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
F5 C16 F6 110.1(12) . . ?
F5 C16 F4 107.9(13) . . ?
F6 C16 F4 105.8(14) . . ?
F5 C16 C15 112.8(13) . . ?
F6 C16 C15 110.8(11) . . ?
F4 C16 C15 109.2(11) . . ?
F12 C21 F11 106.9(10) . . ?
F12 C21 F10 106.6(10) . . ?
F11 C21 F10 105.6(9) . . ?
F12 C21 C20 112.3(9) . . ?
F11 C21 C20 113.9(10) . . ?
F10 C21 C20 111.0(10) . . ?
O4 C15 C14 127.6(12) . . ?
O4 C15 C16 111.5(12) . . ?
C14 C15 C16 120.9(13) . . ?
F16 C26 F17 106.2(10) . . ?
F16 C26 F18 107.8(10) . . ?
F17 C26 F18 105.0(11) . . ?
F16 C26 C25 112.5(12) . . ?
F17 C26 C25 113.4(10) . . ?
F18 C26 C25 111.4(10) . . ?
F7 C17 F9 108.4(15) . . ?
F7 C17 F8 109.3(15) . . ?
F9 C17 F8 106.1(14) . . ?
F7 C17 C18 111.7(14) . . ?
F9 C17 C18 109.6(14) . . ?
F8 C17 C18 111.6(12) . . ?
F1 C12 F3 112.8(17) . . ?
F1 C12 F2 103.3(15) . . ?
F3 C12 F2 100.5(13) . . ?
F1 C12 C13 115.1(12) . . ?
F3 C12 C13 114.6(14) . . ?
F2 C12 C13 108.7(15) . . ?
C15 C14 C13 119.1(14) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?

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
O7 Cu1 O7 C23 90(6) 3_656 . . . ?
O8 Cu1 O7 C23 -176.4(9) 3_656 . . . ?
O8 Cu1 O7 C23 3.6(9) . . . . ?
O1 Cu1 O7 C23 -82.2(9) 3_656 . . . ?
O1 Cu1 O7 C23 97.8(9) . . . . ?
O3 Cu2 O2 N2 178.2(7) . . . . ?
O5 Cu2 O2 N2 -2.3(7) . . . . ?
O4 Cu2 O2 N2 86.0(7) . . . . ?
O6 Cu2 O2 N2 -95.4(7) . . . . ?
O7 Cu1 O8 C25 174.1(9) 3_656 . . . ?
O7 Cu1 O8 C25 -5.9(9) . . . . ?
O8 Cu1 O8 C25 143(9) 3_656 . . . ?
O1 Cu1 O8 C25 88.5(9) 3_656 . . . ?
O1 Cu1 O8 C25 -91.5(9) . . . . ?
O5 Cu2 O3 C13 105(14) . . . . ?
O4 Cu2 O3 C13 1.8(11) . . . . ?
O6 Cu2 O3 C13 154.8(12) . . . . ?
O2 Cu2 O3 C13 -95.2(11) . . . . ?
O3 Cu2 O5 C18 42(15) . . . . ?
O4 Cu2 O5 C18 145.4(10) . . . . ?
O6 Cu2 O5 C18 -7.7(10) . . . . ?
O2 Cu2 O5 C18 -117.7(10) . . . . ?
O3 Cu2 O4 C15 -3.0(9) . . . . ?
O5 Cu2 O4 C15 178.5(9) . . . . ?
O6 Cu2 O4 C15 -89.3(12) . . . . ?
O2 Cu2 O4 C15 87.8(9) . . . . ?
O3 Cu2 O6 C20 -169.1(9) . . . . ?
O5 Cu2 O6 C20 9.8(9) . . . . ?
O4 Cu2 O6 C20 -81.4(12) . . . . ?
O2 Cu2 O6 C20 101.7(9) . . . . ?
O7 Cu1 O1 N1 17(3) 3_656 . . . ?
O7 Cu1 O1 N1 -163(3) . . . . ?
O8 Cu1 O1 N1 110(3) 3_656 . . . ?
O8 Cu1 O1 N1 -70(3) . . . . ?
O1 Cu1 O1 N1 -89(4) 3_656 . . . ?
Cu1 O1 N1 C5 -165(2) . . . . ?
Cu1 O1 N1 C6 12(3) . . . . ?
Cu1 O7 C23 C24 -0.2(16) . . . . ?
Cu1 O7 C23 C22 179.4(8) . . . . ?
Cu2 O2 N2 C5 79.9(11) . . . . ?
Cu2 O2 N2 C7 -112.5(8) . . . . ?
O2 N2 C5 N1 -177.1(9) . . . . ?
C7 N2 C5 N1 14.5(11) . . . . ?
O2 N2 C5 C2 6.7(16) . . . . ?
C7 N2 C5 C2 -161.8(10) . . . . ?
O1 N1 C5 N2 -178.8(10) . . . . ?
C6 N1 C5 N2 3.9(12) . . . . ?
O1 N1 C5 C2 -2.4(17) . . . . ?
C6 N1 C5 C2 -179.8(9) . . . . ?
C3 C4 C3 C2 -0.8(7) 2 . . . ?
C4 C3 C2 C1 1.6(15) . . . . ?
C4 C3 C2 C5 -173.6(9) . . . . ?
C2 C1 C2 C3 -0.8(8) 2 . . . ?
C2 C1 C2 C5 174.5(10) 2 . . . ?
N2 C5 C2 C3 -168.2(11) . . . . ?
N1 C5 C2 C3 16.2(16) . . . . ?
N2 C5 C2 C1 16.5(15) . . . . ?
N1 C5 C2 C1 -159.2(9) . . . . ?
Cu1 O8 C25 C24 5.3(17) . . . . ?
Cu1 O8 C25 C26 -178.4(8) . . . . ?
Cu2 O6 C20 C19 -9.0(17) . . . . ?
Cu2 O6 C20 C21 171.3(7) . . . . ?
O1 N1 C6 C8 40.2(14) . . . . ?
C5 N1 C6 C8 -142.4(10) . . . . ?
O1 N1 C6 C7 163.2(10) . . . . ?
C5 N1 C6 C7 -19.4(11) . . . . ?
O1 N1 C6 C9 -79.6(13) . . . . ?
C5 N1 C6 C9 97.7(11) . . . . ?
O2 N2 C7 C10 -77.7(11) . . . . ?
C5 N2 C7 C10 91.4(10) . . . . ?
O2 N2 C7 C11 41.0(13) . . . . ?
C5 N2 C7 C11 -149.9(9) . . . . ?
O2 N2 C7 C6 165.3(8) . . . . ?
C5 N2 C7 C6 -25.6(11) . . . . ?
N1 C6 C7 N2 24.6(9) . . . . ?
C8 C6 C7 N2 142.2(9) . . . . ?
C9 C6 C7 N2 -87.2(10) . . . . ?
N1 C6 C7 C10 -86.8(10) . . . . ?
C8 C6 C7 C10 30.8(13) . . . . ?
C9 C6 C7 C10 161.4(9) . . . . ?
N1 C6 C7 C11 143.1(10) . . . . ?
C8 C6 C7 C11 -99.3(12) . . . . ?
C9 C6 C7 C11 31.3(13) . . . . ?
Cu2 O5 C18 C19 4.0(19) . . . . ?
Cu2 O5 C18 C17 -174.5(10) . . . . ?
O7 C23 C22 F13 68.1(13) . . . . ?
C24 C23 C22 F13 -112.3(11) . . . . ?
O7 C23 C22 F15 -171.8(10) . . . . ?
C24 C23 C22 F15 7.9(17) . . . . ?
O7 C23 C22 F14 -49.1(15) . . . . ?
C24 C23 C22 F14 130.5(11) . . . . ?
O8 C25 C24 C23 -0.3(19) . . . . ?
C26 C25 C24 C23 -176.4(11) . . . . ?
O7 C23 C24 C25 -2.5(18) . . . . ?
C22 C23 C24 C25 177.9(11) . . . . ?
O6 C20 C19 C18 2.4(19) . . . . ?
C21 C20 C19 C18 -177.9(11) . . . . ?
O5 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C20 179.1(13) . . . . ?
Cu2 O3 C13 C14 -2(2) . . . . ?
Cu2 O3 C13 C12 177.2(11) . . . . ?
O6 C20 C21 F12 72.1(14) . . . . ?
C19 C20 C21 F12 -107.7(12) . . . . ?
O6 C20 C21 F11 -166.3(10) . . . . ?
C19 C20 C21 F11 14.0(16) . . . . ?
O6 C20 C21 F10 -47.3(13) . . . . ?
C19 C20 C21 F10 133.0(11) . . . . ?
Cu2 O4 C15 C14 4.7(18) . . . . ?
Cu2 O4 C15 C16 -175.6(8) . . . . ?
F5 C16 C15 O4 -45.6(16) . . . . ?
F6 C16 C15 O4 78.3(15) . . . . ?
F4 C16 C15 O4 -165.6(12) . . . . ?
F5 C16 C15 C14 134.1(14) . . . . ?
F6 C16 C15 C14 -102.0(16) . . . . ?
F4 C16 C15 C14 14.1(19) . . . . ?
O8 C25 C26 F16 -73.0(13) . . . . ?
C24 C25 C26 F16 103.9(12) . . . . ?
O8 C25 C26 F17 166.5(11) . . . . ?
C24 C25 C26 F17 -16.7(17) . . . . ?
O8 C25 C26 F18 48.2(14) . . . . ?
C24 C25 C26 F18 -135.0(11) . . . . ?
O5 C18 C17 F7 44.7(18) . . . . ?
C19 C18 C17 F7 -134.0(14) . . . . ?
O5 C18 C17 F9 -75.4(18) . . . . ?
C19 C18 C17 F9 105.9(15) . . . . ?
O5 C18 C17 F8 167.4(13) . . . . ?
C19 C18 C17 F8 -11(2) . . . . ?
O3 C13 C12 F1 175.5(17) . . . . ?
C14 C13 C12 F1 -5(3) . . . . ?
O3 C13 C12 F3 -51(2) . . . . ?
C14 C13 C12 F3 128.2(17) . . . . ?
O3 C13 C12 F2 60.2(19) . . . . ?
C14 C13 C12 F2 -120.3(15) . . . . ?
O4 C15 C14 C13 -4(2) . . . . ?
C16 C15 C14 C13 176.2(13) . . . . ?
O3 C13 C14 C15 3(3) . . . . ?
C12 C13 C14 C15 -176.5(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         4.269
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.277
