# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1860407'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H25 Co2 F24 N6 O10'
_chemical_formula_weight         1311.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   15.678(9)
_cell_length_b                   24.217(12)
_cell_length_c                   13.711(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.570(12)
_cell_angle_gamma                90
_cell_volume                     4734(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    1973
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      22.3

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             2604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.859
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50086
_diffrn_reflns_av_unetI/netI     0.1553
_diffrn_reflns_av_R_equivalents  0.2256
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8315
_reflns_number_gt                3773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8315
_refine_ls_number_parameters     734
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2151
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2480
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.49786(9) 0.10593(5) 0.31887(11) 0.0368(4) Uani 1 1 d . . . . .
Co2 Co 0.98783(9) 0.13633(5) 0.74195(12) 0.0382(4) Uani 1 1 d . . . . .
F4 F 0.3230(4) 0.2671(2) 0.0472(5) 0.0556(17) Uani 1 1 d . . . . .
F14 F 0.7412(4) 0.0324(2) 0.7900(5) 0.0611(18) Uani 1 1 d . . . . .
F21 F 0.9447(4) 0.3190(2) 0.8568(5) 0.0561(17) Uani 1 1 d . . . . .
F6 F 0.4271(4) 0.2865(2) 0.2061(5) 0.0586(18) Uani 1 1 d . . . . .
F5 F 0.4682(4) 0.2616(2) 0.0807(6) 0.069(2) Uani 1 1 d . . . . .
F9 F 0.7527(4) 0.1310(2) 0.2283(5) 0.0536(16) Uani 1 1 d . . . . .
F19 F 1.0293(5) 0.2729(3) 0.9969(6) 0.0679(19) Uani 1 1 d . . . . .
F8 F 0.7445(4) 0.0507(2) 0.1608(5) 0.0590(18) Uani 1 1 d . . . . .
F2 F 0.2541(5) 0.0303(3) 0.0004(6) 0.070(2) Uani 1 1 d . . . . .
F23 F 1.2284(4) 0.2668(2) 0.6877(6) 0.0639(18) Uani 1 1 d . . . . .
F15 F 0.7453(4) 0.0913(3) 0.9085(6) 0.070(2) Uani 1 1 d . . . . .
F11 F 0.5092(4) -0.0839(2) 0.3458(5) 0.0567(17) Uani 1 1 d . . . . .
F12 F 0.4794(5) -0.0772(2) 0.1799(6) 0.0680(19) Uani 1 1 d . . . . .
F13 F 0.6972(4) 0.1149(3) 0.7448(6) 0.069(2) Uani 1 1 d . . . . .
F7 F 0.6409(5) 0.1117(3) 0.0773(5) 0.0627(18) Uani 1 1 d . . . . .
F24 F 1.2404(4) 0.1793(2) 0.6776(6) 0.066(2) Uani 1 1 d . . . . .
F22 F 1.3078(4) 0.2208(3) 0.8280(6) 0.0602(18) Uani 1 1 d . . . . .
F18 F 1.1770(5) 0.1161(3) 1.1057(6) 0.074(2) Uani 1 1 d . . . . .
F10 F 0.6190(5) -0.0944(2) 0.2927(6) 0.067(2) Uani 1 1 d . . . . .
F20 F 1.0919(5) 0.3345(3) 0.9353(7) 0.085(3) Uani 1 1 d . . . . .
F16 F 1.0613(5) 0.1260(4) 1.1459(6) 0.100(3) Uani 1 1 d . . . . .
F17 F 1.0980(5) 0.0466(3) 1.1158(7) 0.095(3) Uani 1 1 d . . . . .
F3 F 0.3848(5) 0.0238(3) -0.0129(6) 0.085(2) Uani 1 1 d . . . . .
F1 F 0.2855(6) 0.0853(3) -0.1019(6) 0.084(2) Uani 1 1 d . . . . .
O7 O 0.8679(4) 0.1101(3) 0.7519(6) 0.0388(16) Uani 1 1 d . . . . .
O5 O 0.5955(4) 0.1353(2) 0.4698(5) 0.0381(16) Uani 1 1 d . . . . .
O4 O 0.6037(4) 0.1140(2) 0.2680(5) 0.0379(16) Uani 1 1 d . . . . .
O10 O 0.9797(4) 0.2130(2) 0.8093(5) 0.0374(16) Uani 1 1 d . . . . .
O8 O 1.0613(5) 0.1130(3) 0.9014(6) 0.0425(17) Uani 1 1 d . . . . .
O3 O 0.4064(5) 0.0726(3) 0.1748(6) 0.0424(17) Uani 1 1 d . . . . .
O1 O 0.4513(5) 0.1826(2) 0.2532(6) 0.0410(17) Uani 1 1 d . . . . .
O9 O 1.1015(4) 0.1671(3) 0.7262(6) 0.0422(17) Uani 1 1 d . . . . .
O6 O 0.9118(5) 0.1669(2) 0.5807(5) 0.0372(17) Uani 1 1 d . . . . .
O2 O 0.5326(4) 0.0219(2) 0.3489(6) 0.0396(17) Uani 1 1 d . . . . .
N4 N 0.4024(5) 0.0962(3) 0.3866(6) 0.0341(19) Uani 1 1 d . . . . .
N1 N 0.0226(5) 0.0624(3) 0.6843(7) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.0953(5) 0.0082(3) 0.6135(6) 0.0332(19) Uani 1 1 d . . . . .
N3 N 0.3045(5) 0.0579(3) 0.4446(6) 0.037(2) Uani 1 1 d . . . . .
N6 N 0.8229(6) 0.1760(3) 0.5412(7) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.6737(6) 0.1604(3) 0.4926(7) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6848(6) 0.2217(4) 0.5179(7) 0.030(2) Uani 1 1 d . U . . .
C4 C 0.1539(6) -0.0081(4) 0.5601(8) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.7706(7) 0.2436(4) 0.4003(9) 0.044(3) Uani 1 1 d . . . . .
H28A H 0.8317 0.2440 0.4000 0.066 Uiso 1 1 calc R U . . .
H28B H 0.7406 0.2786 0.3757 0.066 Uiso 1 1 calc R U . . .
H28C H 0.7335 0.2149 0.3536 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6314(7) 0.0743(4) 0.2303(8) 0.035(2) Uani 1 1 d . . . . .
C16 C 0.4100(7) 0.1916(4) 0.1564(9) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.1664(6) -0.0632(4) 0.5459(7) 0.031(2) Uani 1 1 d . U . . .
H5 H 0.1362 -0.0903 0.5679 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3738(6) 0.0498(3) 0.4115(8) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.3982 0.0153 0.4071 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7613(7) 0.0844(4) 0.8232(10) 0.044(3) Uani 1 1 d . . . . .
C27 C 0.7799(7) 0.2331(4) 0.5127(9) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.2578(6) 0.0178(4) 0.4782(8) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.2899(8) 0.1152(4) 0.4388(10) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.2469 0.1345 0.4563 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6903(7) 0.2265(4) 0.6307(8) 0.043(3) Uani 1 1 d . . . . .
H26A H 0.6371 0.2084 0.6342 0.064 Uiso 1 1 calc R U . . .
H26B H 0.6902 0.2648 0.6488 0.064 Uiso 1 1 calc R U . . .
H26C H 0.7469 0.2094 0.6804 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5639(7) -0.0024(4) 0.2904(8) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.5421(8) -0.0656(4) 0.2772(10) 0.042(3) Uani 1 1 d . . . . .
C1 C 0.0092(7) 0.0078(4) 0.7045(9) 0.040(3) Uani 1 1 d . . . . .
H1 H -0.0248 -0.0044 0.7421 0.048 Uiso 1 1 calc R U . . .
C33 C 1.1447(7) 0.2110(4) 0.7600(8) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.2003(6) 0.0327(4) 0.5267(8) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.1918 0.0698 0.5375 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6921(8) 0.0921(4) 0.1734(9) 0.042(3) Uani 1 1 d . . . . .
C13 C 0.3223(8) 0.0593(5) -0.0088(10) 0.048(3) Uani 1 1 d . . . . .
C38 C 0.8603(7) 0.0994(3) 0.8372(10) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.0536(7) -0.0249(4) 0.6605(8) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.0552 -0.0632 0.6621 0.046 Uiso 1 1 calc R U . . .
C36 C 1.0254(7) 0.1043(4) 0.9647(9) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.6130(6) 0.0182(4) 0.2363(8) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.6357 -0.0068 0.2012 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9291(8) 0.0976(4) 0.9408(10) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.9114 0.0917 0.9969 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3696(7) 0.0974(4) 0.0890(10) 0.042(3) Uani 1 1 d . . . . .
C29 C 0.8403(7) 0.2761(4) 0.5888(9) 0.046(3) Uani 1 1 d . . . . .
H29A H 0.8535 0.2654 0.6610 0.068 Uiso 1 1 calc R U . . .
H29B H 0.8081 0.3109 0.5732 0.068 Uiso 1 1 calc R U . . .
H29C H 0.8980 0.2795 0.5807 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2725(7) -0.0384(4) 0.4638(8) 0.037(2) Uani 1 1 d . . . . .
H7 H 0.3123 -0.0491 0.4326 0.044 Uiso 1 1 calc R U . . .
C34 C 1.2301(8) 0.2193(4) 0.7377(9) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.3501(7) 0.1364(4) 0.4032(9) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.3555 0.1738 0.3914 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6014(7) 0.2534(4) 0.4387(9) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.5926 0.2444 0.3669 0.071 Uiso 1 1 calc R U . . .
H25B H 0.6127 0.2923 0.4505 0.071 Uiso 1 1 calc R U . . .
H25C H 0.5462 0.2436 0.4485 0.071 Uiso 1 1 calc R U . . .
C31 C 1.0422(7) 0.2488(4) 0.8379(9) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.7566(7) 0.1368(4) 0.5134(8) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.0733(7) 0.0610(3) 0.6312(8) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.0930 0.0924 0.6073 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2257(6) -0.0770(4) 0.4976(8) 0.034(2) Uani 1 1 d . . . . .
C30 C 1.0283(8) 0.2941(4) 0.9075(11) 0.048(3) Uani 1 1 d . . . . .
C35 C 1.0923(9) 0.0989(5) 1.0845(10) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.3691(8) 0.1554(4) 0.0719(9) 0.048(3) Uani 1 1 d . . . . .
H15 H 0.3406 0.1692 0.0024 0.058 Uiso 1 1 calc R U . . .
C32 C 1.1203(7) 0.2521(4) 0.8169(9) 0.050(3) Uani 1 1 d . . . . .
H32 H 1.1590 0.2828 0.8414 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4062(9) 0.2531(5) 0.1224(11) 0.053(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
Co1 O1 2.060(7) . ?
Co1 O4 2.060(6) . ?
Co1 O3 2.062(7) . ?
Co1 N4 2.077(8) . ?
Co1 O2 2.103(6) . ?
Co1 O5 2.120(7) . ?
Co2 O9 2.025(6) . ?
Co2 O7 2.042(6) . ?
Co2 O8 2.080(7) . ?
Co2 O10 2.101(6) . ?
Co2 N1 2.119(8) 1_655 ?
Co2 O6 2.161(7) . ?
F4 C17 1.327(13) . ?
F14 C39 1.333(12) . ?
F21 C30 1.344(12) . ?
F6 C17 1.328(13) . ?
F5 C17 1.333(12) . ?
F9 C22 1.327(11) . ?
F19 C30 1.324(13) . ?
F8 C22 1.352(11) . ?
F2 C13 1.328(12) . ?
F23 C34 1.335(11) . ?
F15 C39 1.305(12) . ?
F11 C18 1.324(11) . ?
F12 C18 1.316(12) . ?
F13 C39 1.346(12) . ?
F7 C22 1.314(12) . ?
F24 C34 1.323(11) . ?
F22 C34 1.328(11) . ?
F18 C35 1.304(13) . ?
F10 C18 1.330(11) . ?
F20 C30 1.333(11) . ?
F16 C35 1.312(13) . ?
F17 C35 1.328(12) . ?
F3 C13 1.323(12) . ?
F1 C13 1.321(13) . ?
O7 C38 1.251(11) . ?
O5 N5 1.287(9) . ?
O4 C21 1.252(10) . ?
O10 C31 1.243(11) . ?
O8 C36 1.234(11) . ?
O3 C14 1.231(12) . ?
O1 C16 1.230(11) . ?
O9 C33 1.243(10) . ?
O6 N6 1.287(9) . ?
O2 C19 1.247(11) . ?
N4 C12 1.307(10) . ?
N4 C3 1.352(11) . ?
N1 C11 1.281(12) . ?
N1 C1 1.386(11) . ?
N1 Co2 2.119(8) 1_455 ?
N2 C2 1.354(11) . ?
N2 C11 1.372(10) . ?
N2 C4 1.447(12) . ?
N3 C12 1.354(11) . ?
N3 C10 1.403(11) . ?
N3 C8 1.406(11) . ?
N6 C23 1.342(11) . ?
N6 C27 1.516(11) . ?
N5 C23 1.337(11) . ?
N5 C24 1.516(11) . ?
C24 C25 1.516(13) . ?
C24 C26 1.518(13) . ?
C24 C27 1.546(13) . ?
C4 C5 1.374(12) . ?
C4 C9 1.411(12) . ?
C28 C27 1.509(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 C20 1.398(13) . ?
C21 C22 1.522(14) . ?
C16 C15 1.381(15) . ?
C16 C17 1.555(14) . ?
C5 C6 1.389(12) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C39 C38 1.526(14) . ?
C27 C29 1.498(13) . ?
C8 C9 1.373(13) . ?
C8 C7 1.406(12) . ?
C10 C3 1.332(13) . ?
C10 H10 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 C20 1.366(13) . ?
C19 C18 1.563(13) . ?
C1 C2 1.350(13) . ?
C1 H1 0.9300 . ?
C33 C32 1.412(13) . ?
C33 C34 1.506(14) . ?
C9 H9 0.9300 . ?
C13 C14 1.540(15) . ?
C38 C37 1.382(15) . ?
C2 H2 0.9300 . ?
C36 C37 1.416(14) . ?
C36 C35 1.543(16) . ?
C20 H20 0.9300 . ?
C37 H37 0.9300 . ?
C14 C15 1.423(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C7 C6 1.381(12) . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 C32 1.372(14) . ?
C31 C30 1.529(14) . ?
C23 C6 1.494(12) 3_656 ?
C11 H11 0.9300 . ?
C6 C23 1.494(12) 3_656 ?
C15 H15 0.9300 . ?
C32 H32 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
O1 Co1 O4 87.4(3) . . ?
O1 Co1 O3 87.4(3) . . ?
O4 Co1 O3 92.9(3) . . ?
O1 Co1 N4 96.2(3) . . ?
O4 Co1 N4 173.8(3) . . ?
O3 Co1 N4 92.3(3) . . ?
O1 Co1 O2 166.8(3) . . ?
O4 Co1 O2 88.7(3) . . ?
O3 Co1 O2 80.1(3) . . ?
N4 Co1 O2 88.8(3) . . ?
O1 Co1 O5 96.1(3) . . ?
O4 Co1 O5 86.7(3) . . ?
O3 Co1 O5 176.5(3) . . ?
N4 Co1 O5 87.9(3) . . ?
O2 Co1 O5 96.3(3) . . ?
O9 Co2 O7 175.9(3) . . ?
O9 Co2 O8 94.9(3) . . ?
O7 Co2 O8 88.2(3) . . ?
O9 Co2 O10 86.5(3) . . ?
O7 Co2 O10 91.1(2) . . ?
O8 Co2 O10 83.5(3) . . ?
O9 Co2 N1 84.0(3) . 1_655 ?
O7 Co2 N1 98.6(3) . 1_655 ?
O8 Co2 N1 92.7(3) . 1_655 ?
O10 Co2 N1 169.5(3) . 1_655 ?
O9 Co2 O6 84.3(3) . . ?
O7 Co2 O6 92.5(3) . . ?
O8 Co2 O6 175.6(2) . . ?
O10 Co2 O6 92.2(2) . . ?
N1 Co2 O6 91.5(3) 1_655 . ?
C38 O7 Co2 125.1(6) . . ?
N5 O5 Co1 128.6(6) . . ?
C21 O4 Co1 122.2(6) . . ?
C31 O10 Co2 124.8(6) . . ?
C36 O8 Co2 124.8(7) . . ?
C14 O3 Co1 126.0(6) . . ?
C16 O1 Co1 124.3(6) . . ?
C33 O9 Co2 130.0(6) . . ?
N6 O6 Co2 122.0(5) . . ?
C19 O2 Co1 118.0(6) . . ?
C12 N4 C3 106.1(8) . . ?
C12 N4 Co1 127.2(6) . . ?
C3 N4 Co1 126.4(6) . . ?
C11 N1 C1 105.7(8) . . ?
C11 N1 Co2 123.4(6) . 1_455 ?
C1 N1 Co2 130.4(7) . 1_455 ?
C2 N2 C11 105.1(8) . . ?
C2 N2 C4 127.8(7) . . ?
C11 N2 C4 127.0(8) . . ?
C12 N3 C10 105.1(8) . . ?
C12 N3 C8 127.5(7) . . ?
C10 N3 C8 127.4(8) . . ?
O6 N6 C23 125.0(8) . . ?
O6 N6 C27 123.5(7) . . ?
C23 N6 C27 111.3(8) . . ?
O5 N5 C23 126.3(7) . . ?
O5 N5 C24 121.7(7) . . ?
C23 N5 C24 111.2(7) . . ?
C25 C24 N5 110.5(7) . . ?
C25 C24 C26 110.9(8) . . ?
N5 C24 C26 105.1(7) . . ?
C25 C24 C27 115.9(8) . . ?
N5 C24 C27 100.7(7) . . ?
C26 C24 C27 112.7(8) . . ?
C5 C4 C9 120.6(9) . . ?
C5 C4 N2 119.6(8) . . ?
C9 C4 N2 119.7(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C21 C20 127.4(9) . . ?
O4 C21 C22 113.0(8) . . ?
C20 C21 C22 119.6(9) . . ?
O1 C16 C15 130.2(9) . . ?
O1 C16 C17 115.6(10) . . ?
C15 C16 C17 114.2(10) . . ?
C4 C5 C6 117.7(9) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
N4 C12 N3 111.9(8) . . ?
N4 C12 H12 124.1 . . ?
N3 C12 H12 124.1 . . ?
F15 C39 F14 108.6(9) . . ?
F15 C39 F13 106.7(9) . . ?
F14 C39 F13 104.7(9) . . ?
F15 C39 C38 114.9(9) . . ?
F14 C39 C38 110.6(8) . . ?
F13 C39 C38 110.7(9) . . ?
C29 C27 C28 111.0(8) . . ?
C29 C27 N6 111.7(8) . . ?
C28 C27 N6 105.1(8) . . ?
C29 C27 C24 115.8(8) . . ?
C28 C27 C24 113.0(8) . . ?
N6 C27 C24 99.2(7) . . ?
C9 C8 N3 121.0(8) . . ?
C9 C8 C7 120.0(8) . . ?
N3 C8 C7 119.0(8) . . ?
C3 C10 N3 106.1(9) . . ?
C3 C10 H10 127.0 . . ?
N3 C10 H10 127.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C19 C20 129.6(9) . . ?
O2 C19 C18 114.3(9) . . ?
C20 C19 C18 116.1(9) . . ?
F12 C18 F11 107.5(9) . . ?
F12 C18 F10 107.3(9) . . ?
F11 C18 F10 107.9(8) . . ?
F12 C18 C19 111.2(8) . . ?
F11 C18 C19 112.0(9) . . ?
F10 C18 C19 110.7(8) . . ?
C2 C1 N1 108.6(9) . . ?
C2 C1 H1 125.7 . . ?
N1 C1 H1 125.7 . . ?
O9 C33 C32 125.4(9) . . ?
O9 C33 C34 115.5(8) . . ?
C32 C33 C34 119.2(9) . . ?
C8 C9 C4 120.3(9) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
F7 C22 F9 107.8(9) . . ?
F7 C22 F8 106.9(9) . . ?
F9 C22 F8 105.6(8) . . ?
F7 C22 C21 111.4(9) . . ?
F9 C22 C21 111.3(8) . . ?
F8 C22 C21 113.4(8) . . ?
F1 C13 F3 107.6(10) . . ?
F1 C13 F2 107.3(9) . . ?
F3 C13 F2 107.5(9) . . ?
F1 C13 C14 114.5(9) . . ?
F3 C13 C14 109.2(9) . . ?
F2 C13 C14 110.4(9) . . ?
O7 C38 C37 129.2(9) . . ?
O7 C38 C39 114.7(10) . . ?
C37 C38 C39 116.1(10) . . ?
C1 C2 N2 107.9(8) . . ?
C1 C2 H2 126.0 . . ?
N2 C2 H2 126.0 . . ?
O8 C36 C37 127.7(10) . . ?
O8 C36 C35 117.2(9) . . ?
C37 C36 C35 115.1(10) . . ?
C19 C20 C21 124.2(9) . . ?
C19 C20 H20 117.9 . . ?
C21 C20 H20 117.9 . . ?
C38 C37 C36 122.4(10) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
O3 C14 C15 127.4(10) . . ?
O3 C14 C13 113.8(9) . . ?
C15 C14 C13 118.7(10) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6 C7 C8 117.9(9) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
F24 C34 F22 107.4(8) . . ?
F24 C34 F23 107.0(8) . . ?
F22 C34 F23 105.7(8) . . ?
F24 C34 C33 112.3(8) . . ?
F22 C34 C33 111.3(9) . . ?
F23 C34 C33 112.9(8) . . ?
C10 C3 N4 110.9(9) . . ?
C10 C3 H3 124.6 . . ?
N4 C3 H3 124.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O10 C31 C32 129.1(9) . . ?
O10 C31 C30 113.6(8) . . ?
C32 C31 C30 117.4(9) . . ?
N5 C23 N6 109.0(8) . . ?
N5 C23 C6 126.8(8) . 3_656 ?
N6 C23 C6 124.1(8) . 3_656 ?
N1 C11 N2 112.7(8) . . ?
N1 C11 H11 123.7 . . ?
N2 C11 H11 123.7 . . ?
C7 C6 C5 123.4(8) . . ?
C7 C6 C23 118.5(9) . 3_656 ?
C5 C6 C23 118.1(8) . 3_656 ?
F19 C30 F20 107.4(10) . . ?
F19 C30 F21 106.6(9) . . ?
F20 C30 F21 105.9(9) . . ?
F19 C30 C31 110.5(9) . . ?
F20 C30 C31 114.9(9) . . ?
F21 C30 C31 111.1(9) . . ?
F18 C35 F16 108.1(10) . . ?
F18 C35 F17 108.0(10) . . ?
F16 C35 F17 105.3(11) . . ?
F18 C35 C36 112.9(10) . . ?
F16 C35 C36 111.7(9) . . ?
F17 C35 C36 110.5(9) . . ?
C16 C15 C14 121.3(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C31 C32 C33 123.0(9) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
F4 C17 F6 109.0(9) . . ?
F4 C17 F5 106.5(10) . . ?
F6 C17 F5 108.3(9) . . ?
F4 C17 C16 112.4(9) . . ?
F6 C17 C16 111.0(10) . . ?
F5 C17 C16 109.4(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
Co2 O6 N6 C23 -71.3(10) . . . . ?
Co2 O6 N6 C27 113.4(8) . . . . ?
Co1 O5 N5 C23 -84.3(11) . . . . ?
Co1 O5 N5 C24 106.6(8) . . . . ?
O5 N5 C24 C25 -44.5(11) . . . . ?
C23 N5 C24 C25 144.9(8) . . . . ?
O5 N5 C24 C26 75.3(10) . . . . ?
C23 N5 C24 C26 -95.3(9) . . . . ?
O5 N5 C24 C27 -167.5(8) . . . . ?
C23 N5 C24 C27 21.9(10) . . . . ?
C2 N2 C4 C5 5.1(15) . . . . ?
C11 N2 C4 C5 -177.9(9) . . . . ?
C2 N2 C4 C9 -172.7(9) . . . . ?
C11 N2 C4 C9 4.4(14) . . . . ?
Co1 O4 C21 C20 -14.6(14) . . . . ?
Co1 O4 C21 C22 165.9(6) . . . . ?
Co1 O1 C16 C15 13.9(15) . . . . ?
Co1 O1 C16 C17 -163.4(6) . . . . ?
C9 C4 C5 C6 -0.2(14) . . . . ?
N2 C4 C5 C6 -177.9(8) . . . . ?
C3 N4 C12 N3 -0.2(11) . . . . ?
Co1 N4 C12 N3 -174.0(6) . . . . ?
C10 N3 C12 N4 0.0(11) . . . . ?
C8 N3 C12 N4 -179.5(9) . . . . ?
O6 N6 C27 C29 -34.5(13) . . . . ?
C23 N6 C27 C29 149.6(9) . . . . ?
O6 N6 C27 C28 85.9(10) . . . . ?
C23 N6 C27 C28 -90.0(9) . . . . ?
O6 N6 C27 C24 -157.1(8) . . . . ?
C23 N6 C27 C24 27.0(10) . . . . ?
C25 C24 C27 C29 94.5(10) . . . . ?
N5 C24 C27 C29 -146.4(8) . . . . ?
C26 C24 C27 C29 -34.8(11) . . . . ?
C25 C24 C27 C28 -35.1(11) . . . . ?
N5 C24 C27 C28 84.0(8) . . . . ?
C26 C24 C27 C28 -164.4(7) . . . . ?
C25 C24 C27 N6 -145.9(8) . . . . ?
N5 C24 C27 N6 -26.8(9) . . . . ?
C26 C24 C27 N6 84.7(9) . . . . ?
C12 N3 C8 C9 168.8(10) . . . . ?
C10 N3 C8 C9 -10.6(15) . . . . ?
C12 N3 C8 C7 -9.7(15) . . . . ?
C10 N3 C8 C7 170.9(10) . . . . ?
C12 N3 C10 C3 0.2(12) . . . . ?
C8 N3 C10 C3 179.7(10) . . . . ?
Co1 O2 C19 C20 28.0(14) . . . . ?
Co1 O2 C19 C18 -151.3(7) . . . . ?
O2 C19 C18 F12 108.9(10) . . . . ?
C20 C19 C18 F12 -70.6(12) . . . . ?
O2 C19 C18 F11 -11.5(13) . . . . ?
C20 C19 C18 F11 169.1(9) . . . . ?
O2 C19 C18 F10 -132.0(10) . . . . ?
C20 C19 C18 F10 48.6(13) . . . . ?
C11 N1 C1 C2 -0.3(11) . . . . ?
Co2 N1 C1 C2 -172.3(7) 1_455 . . . ?
Co2 O9 C33 C32 -2.3(15) . . . . ?
Co2 O9 C33 C34 177.0(6) . . . . ?
N3 C8 C9 C4 -179.9(9) . . . . ?
C7 C8 C9 C4 -1.4(15) . . . . ?
C5 C4 C9 C8 0.8(15) . . . . ?
N2 C4 C9 C8 178.5(9) . . . . ?
O4 C21 C22 F7 -77.9(11) . . . . ?
C20 C21 C22 F7 102.5(10) . . . . ?
O4 C21 C22 F9 42.5(12) . . . . ?
C20 C21 C22 F9 -137.1(9) . . . . ?
O4 C21 C22 F8 161.4(8) . . . . ?
C20 C21 C22 F8 -18.2(13) . . . . ?
Co2 O7 C38 C37 -6.5(13) . . . . ?
Co2 O7 C38 C39 175.9(6) . . . . ?
F15 C39 C38 O7 -158.1(8) . . . . ?
F14 C39 C38 O7 78.5(11) . . . . ?
F13 C39 C38 O7 -37.1(12) . . . . ?
F15 C39 C38 C37 24.0(13) . . . . ?
F14 C39 C38 C37 -99.4(10) . . . . ?
F13 C39 C38 C37 145.0(9) . . . . ?
N1 C1 C2 N2 0.4(12) . . . . ?
C11 N2 C2 C1 -0.3(11) . . . . ?
C4 N2 C2 C1 177.3(9) . . . . ?
Co2 O8 C36 C37 13.2(13) . . . . ?
Co2 O8 C36 C35 -168.1(6) . . . . ?
O2 C19 C20 C21 -5.5(17) . . . . ?
C18 C19 C20 C21 173.8(9) . . . . ?
O4 C21 C20 C19 -3.3(16) . . . . ?
C22 C21 C20 C19 176.2(10) . . . . ?
O7 C38 C37 C36 -4.8(15) . . . . ?
C39 C38 C37 C36 172.7(8) . . . . ?
O8 C36 C37 C38 0.9(15) . . . . ?
C35 C36 C37 C38 -177.8(8) . . . . ?
Co1 O3 C14 C15 -10.7(15) . . . . ?
Co1 O3 C14 C13 167.3(6) . . . . ?
F1 C13 C14 O3 -177.6(9) . . . . ?
F3 C13 C14 O3 -56.9(12) . . . . ?
F2 C13 C14 O3 61.1(12) . . . . ?
F1 C13 C14 C15 0.6(14) . . . . ?
F3 C13 C14 C15 121.3(11) . . . . ?
F2 C13 C14 C15 -120.7(11) . . . . ?
C9 C8 C7 C6 1.4(14) . . . . ?
N3 C8 C7 C6 180.0(9) . . . . ?
O9 C33 C34 F24 5.0(13) . . . . ?
C32 C33 C34 F24 -175.7(9) . . . . ?
O9 C33 C34 F22 -115.4(10) . . . . ?
C32 C33 C34 F22 63.9(12) . . . . ?
O9 C33 C34 F23 126.0(9) . . . . ?
C32 C33 C34 F23 -54.7(13) . . . . ?
N3 C10 C3 N4 -0.3(13) . . . . ?
C12 N4 C3 C10 0.4(13) . . . . ?
Co1 N4 C3 C10 174.2(8) . . . . ?
Co2 O10 C31 C32 12.4(16) . . . . ?
Co2 O10 C31 C30 -166.4(7) . . . . ?
O5 N5 C23 N6 -175.6(8) . . . . ?
C24 N5 C23 N6 -5.5(11) . . . . ?
O5 N5 C23 C6 7.6(16) . . . 3_656 ?
C24 N5 C23 C6 177.6(9) . . . 3_656 ?
O6 N6 C23 N5 169.7(8) . . . . ?
C27 N6 C23 N5 -14.5(11) . . . . ?
O6 N6 C23 C6 -13.4(15) . . . 3_656 ?
C27 N6 C23 C6 162.5(9) . . . 3_656 ?
C1 N1 C11 N2 0.2(11) . . . . ?
Co2 N1 C11 N2 172.8(6) 1_455 . . . ?
C2 N2 C11 N1 0.1(11) . . . . ?
C4 N2 C11 N1 -177.5(9) . . . . ?
C8 C7 C6 C5 -0.9(14) . . . . ?
C8 C7 C6 C23 -177.7(9) . . . 3_656 ?
C4 C5 C6 C7 0.3(14) . . . . ?
C4 C5 C6 C23 177.1(9) . . . 3_656 ?
O10 C31 C30 F19 61.1(12) . . . . ?
C32 C31 C30 F19 -117.8(10) . . . . ?
O10 C31 C30 F20 -177.1(10) . . . . ?
C32 C31 C30 F20 3.9(16) . . . . ?
O10 C31 C30 F21 -56.9(13) . . . . ?
C32 C31 C30 F21 124.1(10) . . . . ?
O8 C36 C35 F18 14.2(13) . . . . ?
C37 C36 C35 F18 -167.0(9) . . . . ?
O8 C36 C35 F16 136.3(10) . . . . ?
C37 C36 C35 F16 -44.9(13) . . . . ?
O8 C36 C35 F17 -106.9(11) . . . . ?
C37 C36 C35 F17 72.0(12) . . . . ?
O1 C16 C15 C14 0.4(18) . . . . ?
C17 C16 C15 C14 177.7(9) . . . . ?
O3 C14 C15 C16 -2.3(17) . . . . ?
C13 C14 C15 C16 179.7(9) . . . . ?
O10 C31 C32 C33 -3.2(19) . . . . ?
C30 C31 C32 C33 175.6(10) . . . . ?
O9 C33 C32 C31 -2.8(17) . . . . ?
C34 C33 C32 C31 178.0(10) . . . . ?
O1 C16 C17 F4 -138.6(10) . . . . ?
C15 C16 C17 F4 43.7(13) . . . . ?
O1 C16 C17 F6 -16.2(13) . . . . ?
C15 C16 C17 F6 166.1(9) . . . . ?
O1 C16 C17 F5 103.3(12) . . . . ?
C15 C16 C17 F5 -74.4(13) . . . . ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.141

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1860408'
_audit_update_record             
;
2018-09-11 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H77 Cu7 F84 N18 O34'
_chemical_formula_weight         4439.92

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   23.7806(3)
_cell_length_b                   17.9565(3)
_cell_length_c                   42.1757(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.348(2)
_cell_angle_gamma                90
_cell_volume                     17367.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    113
_cell_measurement_reflns_used    50637
_cell_measurement_theta_min      1.6060
_cell_measurement_theta_max      30.8980

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             8784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89607
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15314
_reflns_number_gt                13391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+108.7969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15314
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.059
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.02366(15) Uani 1 2 d S . P . .
Cu2 Cu 0.68184(2) -0.03884(3) 0.21253(2) 0.02412(12) Uani 1 1 d . . . . .
Cu3 Cu 0.47743(2) -0.42563(2) 0.14422(2) 0.02286(11) Uani 1 1 d . . . . .
Cu4 Cu 0.77661(2) -0.17754(3) -0.04110(2) 0.03017(13) Uani 1 1 d . . . . .
O14 O 0.45877(10) -0.32390(14) 0.15716(6) 0.0253(5) Uani 1 1 d . . . . .
O8 O 0.63204(11) 0.02238(16) 0.16230(6) 0.0291(6) Uani 1 1 d . . . . .
O10 O 0.73721(11) 0.04341(15) 0.21815(6) 0.0285(6) Uani 1 1 d . . . . .
O6 O 0.49279(11) 0.10237(14) 0.01301(6) 0.0272(6) Uani 1 1 d . . . . .
F37 F 0.44279(10) -0.17439(13) 0.17250(6) 0.0380(5) Uani 1 1 d . . . . .
O15 O 0.49318(11) -0.52521(15) 0.12962(7) 0.0299(6) Uani 1 1 d . . . . .
O9 O 0.63337(11) 0.01607(15) 0.23585(6) 0.0272(6) Uani 1 1 d . . . . .
O7 O 0.58066(11) 0.01453(15) -0.00157(6) 0.0280(6) Uani 1 1 d . . . . .
O5 O 0.52850(11) -0.03653(16) 0.05609(6) 0.0293(6) Uani 1 1 d . . . . .
N6 N 0.62655(13) -0.12225(17) 0.20550(7) 0.0238(6) Uani 1 1 d . . . . .
O16 O 0.55773(10) -0.39349(14) 0.14928(6) 0.0251(5) Uani 1 1 d . . . . .
N9 N 0.39945(13) -0.45857(17) 0.14701(7) 0.0236(6) Uani 1 1 d . . . . .
N7 N 0.56734(12) -0.20690(16) 0.21582(7) 0.0199(6) Uani 1 1 d . . . . .
O1 O 0.83355(12) -0.22116(16) -0.06240(7) 0.0342(6) Uani 1 1 d . . . . .
O17 O 0.52396(11) -0.46671(15) 0.20040(6) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.80849(12) 0.00377(17) 0.13158(7) 0.0209(6) Uani 1 1 d . . . . .
O12 O 0.73113(11) -0.09301(15) 0.18989(6) 0.0288(6) Uani 1 1 d . . . . .
C48 C 0.53285(14) -0.32424(19) 0.23240(8) 0.0199(7) Uani 1 1 d . . . . .
H48 H 0.5546 -0.3499 0.2205 0.024 Uiso 1 1 calc R U . . .
N4 N 0.54148(12) -0.01466(18) 0.08613(7) 0.0232(6) Uani 1 1 d . . . . .
N1 N 0.72727(13) -0.16233(18) -0.01051(7) 0.0269(7) Uani 1 1 d . . . . .
F8 F 0.59750(12) -0.24053(16) -0.14145(6) 0.0505(7) Uani 1 1 d . . . . .
N5 N 0.59031(12) 0.00999(18) 0.13663(7) 0.0246(7) Uani 1 1 d . . . . .
F18 F 0.46248(12) 0.23915(15) 0.02375(8) 0.0575(8) Uani 1 1 d . . . . .
F7 F 0.63959(11) -0.32687(14) -0.10870(7) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.69916(12) -0.12134(17) 0.03210(7) 0.0231(6) Uani 1 1 d . . . . .
C19 C 0.75398(15) -0.0633(2) 0.08311(9) 0.0228(7) Uani 1 1 d . . . . .
H19 H 0.7888 -0.0767 0.0785 0.027 Uiso 1 1 calc R U . . .
C14 C 0.70089(15) -0.0842(2) 0.06223(8) 0.0206(7) Uani 1 1 d . . . . .
F38 F 0.38582(11) -0.25229(14) 0.18700(6) 0.0417(6) Uani 1 1 d . . . . .
C18 C 0.75437(14) -0.02213(19) 0.11092(8) 0.0206(7) Uani 1 1 d . . . . .
C15 C 0.64904(15) -0.0676(2) 0.06981(9) 0.0227(7) Uani 1 1 d . . . . .
H15 H 0.6137 -0.0825 0.0558 0.027 Uiso 1 1 calc R U . . .
C50 C 0.5000 -0.4448(3) 0.2500 0.0214(10) Uani 1 2 d S T P . .
O13 O 0.44148(13) -0.38877(17) 0.09177(7) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.83816(12) -0.12487(18) -0.00991(7) 0.0395(7) Uani 1 1 d . . . . .
F9 F 0.58756(11) -0.24492(16) -0.09246(6) 0.0465(6) Uani 1 1 d . . . . .
C46 C 0.53258(14) -0.24718(19) 0.23288(8) 0.0197(7) Uani 1 1 d . . . . .
C16 C 0.65015(15) -0.0284(2) 0.09845(9) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.75944(14) -0.08040(17) -0.07302(8) 0.0420(7) Uani 1 1 d . . . . .
O4 O 0.71359(11) -0.23176(15) -0.07131(6) 0.0296(6) Uani 1 1 d . . . . .
N8 N 0.51095(13) -0.48838(17) 0.22640(7) 0.0243(6) Uani 1 1 d . . . . .
C44 C 0.57721(15) -0.2250(2) 0.18575(9) 0.0226(7) Uani 1 1 d . . . . .
H44 H 0.5620 -0.2654 0.1724 0.027 Uiso 1 1 calc R U . . .
F33 F 0.67130(12) -0.38731(19) 0.12188(7) 0.0603(8) Uani 1 1 d . . . . .
C17 C 0.70329(15) -0.0042(2) 0.11901(9) 0.0223(7) Uani 1 1 d . . . . .
H17 H 0.7043 0.0234 0.1378 0.027 Uiso 1 1 calc R U . . .
F32 F 0.69880(12) -0.43808(18) 0.16885(9) 0.0660(9) Uani 1 1 d . . . . .
C49 C 0.5000 -0.3629(3) 0.2500 0.0191(10) Uani 1 2 d S T P . .
C25 C 0.49395(15) -0.0035(2) 0.10329(9) 0.0276(8) Uani 1 1 d . . . . .
C47 C 0.5000 -0.2075(3) 0.2500 0.0194(10) Uani 1 2 d S T P . .
H47 H 0.5000 -0.1558 0.2500 0.023 Uiso 1 2 calc R U P . .
F21 F 0.80281(11) 0.19394(16) 0.26482(8) 0.0570(8) Uani 1 1 d . . . . .
O11 O 0.73477(13) -0.08583(17) 0.26092(7) 0.0396(7) Uani 1 1 d . . . . .
C31 C 0.60640(17) 0.0765(2) 0.00235(10) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.67858(17) -0.2047(2) -0.09679(9) 0.0302(9) Uani 1 1 d . . . . .
C55 C 0.41822(16) -0.2836(2) 0.14014(9) 0.0273(8) Uani 1 1 d . . . . .
C43 C 0.59838(15) -0.1448(2) 0.22678(9) 0.0226(7) Uani 1 1 d . . . . .
H43 H 0.5997 -0.1212 0.2466 0.027 Uiso 1 1 calc R U . . .
F39 F 0.35374(12) -0.18327(16) 0.14426(7) 0.0548(7) Uani 1 1 d . . . . .
F3 F 0.95393(12) -0.29197(16) -0.05723(7) 0.0542(7) Uani 1 1 d . . . . .
F2 F 0.95683(14) -0.19746(17) -0.08775(8) 0.0633(9) Uani 1 1 d . . . . .
C21 C 0.59533(15) -0.0116(2) 0.10688(9) 0.0223(7) Uani 1 1 d . . . . .
F1 F 0.88838(13) -0.27776(19) -0.10225(7) 0.0618(8) Uani 1 1 d . . . . .
C45 C 0.61344(15) -0.1722(2) 0.17982(9) 0.0234(8) Uani 1 1 d . . . . .
H45 H 0.6274 -0.1698 0.1612 0.028 Uiso 1 1 calc R U . . .
C54 C 0.39911(17) -0.2228(2) 0.16076(10) 0.0317(9) Uani 1 1 d . . . . .
F17 F 0.54653(14) 0.28102(15) 0.02516(9) 0.0684(9) Uani 1 1 d . . . . .
C29 C 0.53284(17) 0.1503(2) 0.01711(9) 0.0286(8) Uani 1 1 d . . . . .
C7 C 0.88495(18) -0.1981(2) -0.05776(10) 0.0326(9) Uani 1 1 d . . . . .
F31 F 0.65906(12) -0.33138(17) 0.16392(9) 0.0668(10) Uani 1 1 d . . . . .
C3 C 0.67921(19) -0.1360(3) -0.11175(11) 0.0376(10) Uani 1 1 d . . . . .
H3 H 0.6521 -0.1270 -0.1317 0.045 Uiso 1 1 calc R U . . .
C64 C 0.35931(14) -0.4888(2) 0.12308(9) 0.0225(7) Uani 1 1 d . . . . .
H64 H 0.3649 -0.5032 0.1030 0.027 Uiso 1 1 calc R U . . .
C36 C 0.65178(17) 0.0697(2) 0.25458(9) 0.0291(8) Uani 1 1 d . . . . .
C13 C 0.65118(16) -0.1535(2) 0.01077(9) 0.0286(8) Uani 1 1 d . . . . .
H13 H 0.6138 -0.1570 0.0136 0.034 Uiso 1 1 calc R U . . .
C20 C 0.81808(16) 0.0317(2) 0.16318(9) 0.0268(8) Uani 1 1 d . . . . .
H20 H 0.7913 0.0339 0.1757 0.032 Uiso 1 1 calc R U . . .
C34 C 0.74241(16) 0.0913(2) 0.24037(9) 0.0266(8) Uani 1 1 d . . . . .
C22 C 0.52882(16) 0.0334(2) 0.13593(9) 0.0298(9) Uani 1 1 d . . . . .
C12 C 0.66907(16) -0.1788(2) -0.01510(9) 0.0307(9) Uani 1 1 d . . . . .
H12 H 0.6457 -0.2036 -0.0332 0.037 Uiso 1 1 calc R U . . .
C39 C 0.76399(18) -0.1463(2) 0.20185(11) 0.0348(9) Uani 1 1 d . . . . .
C59 C 0.65725(17) -0.3965(2) 0.15024(11) 0.0357(10) Uani 1 1 d . . . . .
C65 C 0.37377(16) -0.4452(2) 0.17211(9) 0.0264(8) Uani 1 1 d . . . . .
H65 H 0.3922 -0.4234 0.1922 0.032 Uiso 1 1 calc R U . . .
C27 C 0.47062(17) -0.0812(3) 0.10703(11) 0.0365(10) Uani 1 1 d . . . . .
H27A H 0.4565 -0.1036 0.0857 0.055 Uiso 1 1 calc R U . . .
H27B H 0.4393 -0.0776 0.1174 0.055 Uiso 1 1 calc R U . . .
H27C H 0.5013 -0.1112 0.1203 0.055 Uiso 1 1 calc R U . . .
F20 F 0.81164(17) 0.1537(2) 0.21949(10) 0.0903(14) Uani 1 1 d . . . . .
F14 F 0.67831(14) 0.0142(2) -0.01781(12) 0.0889(13) Uani 1 1 d . . . . .
C28 C 0.51886(18) 0.2234(2) 0.03228(11) 0.0345(9) Uani 1 1 d . . . . .
C60 C 0.59728(16) -0.4339(2) 0.14418(9) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.7193(2) -0.0789(2) -0.09798(12) 0.0404(11) Uani 1 1 d . . . . .
C30 C 0.58697(18) 0.1436(2) 0.01160(11) 0.0375(10) Uani 1 1 d . . . . .
H30 H 0.6111 0.1852 0.0141 0.045 Uiso 1 1 calc R U . . .
F36 F 0.49992(15) -0.63729(17) 0.08722(8) 0.0678(9) Uani 1 1 d . . . . .
C11 C 0.74374(16) -0.1277(2) 0.01802(9) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.7813 -0.1100 0.0273 0.032 Uiso 1 1 calc R U . . .
F4 F 0.97947(12) -0.0663(2) 0.01859(8) 0.0677(9) Uani 1 1 d . . . . .
C8 C 0.91364(18) -0.1437(3) -0.03622(11) 0.0395(10) Uani 1 1 d . . . . .
H8 H 0.9504 -0.1279 -0.0372 0.047 Uiso 1 1 calc R U . . .
C62 C 0.54165(18) -0.5464(2) 0.12669(10) 0.0312(9) Uani 1 1 d . . . . .
F34 F 0.52955(18) -0.67378(16) 0.13626(8) 0.0727(10) Uani 1 1 d . . . . .
C33 C 0.80017(19) 0.1340(3) 0.24666(12) 0.0443(11) Uani 1 1 d . . . . .
F27 F 0.82715(17) -0.1460(2) 0.16800(10) 0.0801(11) Uani 1 1 d . . . . .
C26 C 0.44627(17) 0.0456(3) 0.08209(10) 0.0349(9) Uani 1 1 d . . . . .
H26A H 0.4633 0.0906 0.0765 0.052 Uiso 1 1 calc R U . . .
H26B H 0.4183 0.0577 0.0941 0.052 Uiso 1 1 calc R U . . .
H26C H 0.4272 0.0194 0.0623 0.052 Uiso 1 1 calc R U . . .
F15 F 0.68165(18) 0.1317(2) -0.01577(15) 0.127(2) Uani 1 1 d . U . . .
F35 F 0.59123(15) -0.64869(19) 0.10970(11) 0.0889(13) Uani 1 1 d . . . . .
C5 C 0.62588(18) -0.2548(2) -0.11041(10) 0.0336(9) Uani 1 1 d . . . . .
F5 F 0.90628(14) -0.0553(2) 0.03907(8) 0.0813(12) Uani 1 1 d . . . . .
F11 F 0.75724(16) 0.03137(19) -0.11536(11) 0.0860(12) Uani 1 1 d . . . . .
F22 F 0.63317(17) 0.1208(3) 0.30260(10) 0.1055(17) Uani 1 1 d . . . . .
C6 C 0.9212(2) -0.2412(3) -0.07683(11) 0.0404(10) Uani 1 1 d . . . . .
C56 C 0.3907(2) -0.2863(3) 0.10708(10) 0.0396(10) Uani 1 1 d . . . . .
H56 H 0.3610 -0.2524 0.0986 0.048 Uiso 1 1 calc R U . . .
C35 C 0.70441(17) 0.1075(2) 0.25919(10) 0.0331(9) Uani 1 1 d . . . . .
H35 H 0.7142 0.1443 0.2752 0.040 Uiso 1 1 calc R U . . .
F19 F 0.84366(12) 0.08891(19) 0.26199(12) 0.0908(14) Uani 1 1 d . . . . .
F12 F 0.6815(2) 0.0422(2) -0.09957(15) 0.124(2) Uani 1 1 d . . . . .
C57 C 0.4055(2) -0.3383(3) 0.08530(10) 0.0402(10) Uani 1 1 d . . . . .
F13 F 0.70759(14) 0.0657(3) 0.02596(11) 0.1045(15) Uani 1 1 d . . . . .
C41 C 0.76732(19) -0.1385(3) 0.26086(11) 0.0401(10) Uani 1 1 d . . . . .
C51 C 0.51531(19) -0.5693(2) 0.23597(10) 0.0337(9) Uani 1 1 d . . . . .
C40 C 0.7824(2) -0.1717(3) 0.23373(12) 0.0441(11) Uani 1 1 d . . . . .
H40 H 0.8064 -0.2134 0.2377 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5412(2) -0.6273(3) 0.11462(12) 0.0423(11) Uani 1 1 d . . . . .
C61 C 0.59357(17) -0.5070(2) 0.13301(11) 0.0354(10) Uani 1 1 d . . . . .
H61 H 0.6266 -0.5299 0.1297 0.043 Uiso 1 1 calc R U . . .
F42 F 0.33914(17) -0.3960(2) 0.04010(9) 0.0873(12) Uani 1 1 d . . . . .
C9 C 0.88838(18) -0.1123(3) -0.01324(11) 0.0361(9) Uani 1 1 d . . . . .
C23 C 0.5296(2) 0.1180(3) 0.13575(12) 0.0468(12) Uani 1 1 d . . . . .
H23A H 0.5576 0.1357 0.1551 0.070 Uiso 1 1 calc R U . . .
H23B H 0.4917 0.1365 0.1355 0.070 Uiso 1 1 calc R U . . .
H23C H 0.5401 0.1352 0.1165 0.070 Uiso 1 1 calc R U . . .
F26 F 0.7460(2) -0.1903(2) 0.14638(9) 0.0946(13) Uani 1 1 d . . . . .
F6 F 0.91225(16) 0.01295(19) -0.00149(10) 0.0781(10) Uani 1 1 d . . . . .
F16 F 0.53348(18) 0.21694(17) 0.06489(7) 0.0742(10) Uani 1 1 d . . . . .
C32 C 0.66801(19) 0.0746(3) -0.00309(12) 0.0425(11) Uani 1 1 d . . . . .
C52 C 0.5809(2) -0.5851(3) 0.24769(13) 0.0494(12) Uani 1 1 d . . . . .
H52A H 0.5985 -0.5756 0.2301 0.074 Uiso 1 1 calc R U . . .
H52B H 0.5870 -0.6363 0.2543 0.074 Uiso 1 1 calc R U . . .
H52C H 0.5982 -0.5534 0.2660 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7870(2) -0.1870(3) 0.17591(14) 0.0512(13) Uani 1 1 d . . . . .
C37 C 0.6083(2) 0.0957(3) 0.27328(14) 0.0554(14) Uani 1 1 d . . . . .
C24 C 0.51334(18) 0.0040(3) 0.16660(10) 0.0445(12) Uani 1 1 d . . . . .
H24A H 0.5189 -0.0490 0.1680 0.067 Uiso 1 1 calc R U . . .
H24B H 0.4734 0.0155 0.1653 0.067 Uiso 1 1 calc R U . . .
H24C H 0.5381 0.0271 0.1858 0.067 Uiso 1 1 calc R U . . .
F25 F 0.8021(3) -0.2533(2) 0.18238(12) 0.139(2) Uani 1 1 d . . . . .
F41 F 0.4072(3) -0.3334(3) 0.02976(9) 0.1247(19) Uani 1 1 d . . . . .
C10 C 0.9224(2) -0.0548(3) 0.01112(13) 0.0529(13) Uani 1 1 d . . . . .
C53 C 0.4867(3) -0.6167(3) 0.20647(12) 0.0514(13) Uani 1 1 d . . . . .
H53A H 0.4470 -0.6012 0.1978 0.077 Uiso 1 1 calc R U . . .
H53B H 0.4877 -0.6680 0.2130 0.077 Uiso 1 1 calc R U . . .
H53C H 0.5074 -0.6110 0.1899 0.077 Uiso 1 1 calc R U . . .
C42 C 0.7942(3) -0.1738(3) 0.29465(14) 0.0606(14) Uani 1 1 d . . . . .
F24 F 0.5757(2) 0.0424(3) 0.27869(13) 0.134(2) Uani 1 1 d . . . . .
C1 C 0.7099(2) -0.0020(3) -0.11513(16) 0.0622(15) Uani 1 1 d D . . . .
F29 F 0.8334(2) -0.1298(3) 0.31197(13) 0.1197(16) Uani 1 1 d . U . . .
C58 C 0.3700(4) -0.3347(3) 0.04835(13) 0.075(2) Uani 1 1 d . . . . .
F10 F 0.6896(3) -0.0104(4) -0.14816(16) 0.0628(16) Uani 0.5 1 d D U P A 1
F23 F 0.5716(6) 0.1323(8) 0.2612(3) 0.064(3) Uani 0.3333 1 d . U P B 1
F28 F 0.8008(4) -0.2447(5) 0.2957(2) 0.081(2) Uani 0.5 1 d . U P C 1
F40 F 0.3522(4) -0.2695(4) 0.03993(19) 0.078(2) Uani 0.5 1 d . U P D 1
F30 F 0.7509(4) -0.1916(5) 0.3083(2) 0.081(2) Uani 0.5 1 d . U P C 1
F10A F 0.6619(4) 0.0032(5) -0.1395(2) 0.092(2) Uani 0.5 1 d D U P A 2
F23A F 0.5616(5) 0.1352(7) 0.2467(3) 0.075(4) Uani 0.3333 1 d . U P B 2
F23B F 0.5905(4) 0.1688(6) 0.2624(2) 0.059(2) Uani 0.3333 1 d . U P B 2
F40A F 0.3207(3) -0.2871(3) 0.04299(15) 0.0551(14) Uani 0.5 1 d . U P D 2
F30A F 0.7689(5) -0.1546(6) 0.3184(3) 0.108(3) Uani 0.5 1 d . U P C 2
F28A F 0.8329(4) -0.2274(5) 0.2942(2) 0.085(2) Uani 0.5 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.939(3) . ?
Cu1 O6 1.939(3) 5_655 ?
Cu1 O7 1.954(2) 5_655 ?
Cu1 O7 1.954(2) . ?
Cu1 O5 2.374(2) 5_655 ?
Cu1 O5 2.374(2) . ?
Cu2 O10 1.951(2) . ?
Cu2 O12 1.956(3) . ?
Cu2 N6 1.963(3) . ?
Cu2 O9 1.967(2) . ?
Cu2 O11 2.259(3) . ?
Cu2 O8 2.402(3) . ?
Cu3 O16 1.952(2) . ?
Cu3 O15 1.959(3) . ?
Cu3 N9 1.979(3) . ?
Cu3 O14 1.990(3) . ?
Cu3 O13 2.250(3) . ?
Cu4 O2 1.936(3) . ?
Cu4 O4 1.951(3) . ?
Cu4 O1 1.974(3) . ?
Cu4 N1 1.979(3) . ?
Cu4 O3 2.175(3) . ?
O14 C55 1.266(5) . ?
O8 N5 1.280(4) . ?
O10 C34 1.254(4) . ?
O6 C29 1.261(5) . ?
F37 C54 1.344(5) . ?
O15 C62 1.250(5) . ?
O9 C36 1.249(5) . ?
O7 C31 1.259(5) . ?
O5 N4 1.284(4) . ?
N6 C43 1.318(4) . ?
N6 C45 1.377(5) . ?
O16 C60 1.251(4) . ?
N9 C64 1.309(5) . ?
N9 C65 1.376(5) . ?
N7 C43 1.350(5) . ?
N7 C44 1.388(4) . ?
N7 C46 1.428(4) . ?
O1 C7 1.256(5) . ?
O17 N8 1.276(4) . ?
N3 C64 1.355(4) 3 ?
N3 C20 1.385(5) . ?
N3 C18 1.428(4) . ?
O12 C39 1.254(5) . ?
C48 C46 1.384(5) . ?
C48 C49 1.397(4) . ?
C48 H48 0.9300 . ?
N4 C21 1.348(5) . ?
N4 C25 1.508(4) . ?
N1 C11 1.318(5) . ?
N1 C12 1.378(5) . ?
F8 C5 1.329(5) . ?
N5 C21 1.348(5) . ?
N5 C22 1.514(4) . ?
F18 C28 1.324(5) . ?
F7 C5 1.331(5) . ?
N2 C11 1.350(5) . ?
N2 C13 1.379(5) . ?
N2 C14 1.426(4) . ?
C19 C18 1.384(5) . ?
C19 C14 1.386(5) . ?
C19 H19 0.9300 . ?
C14 C15 1.386(5) . ?
F38 C54 1.338(5) . ?
C18 C17 1.384(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C50 N8 1.345(4) 2_655 ?
C50 N8 1.345(4) . ?
C50 C49 1.470(7) . ?
O13 C57 1.227(6) . ?
O2 C9 1.259(5) . ?
F9 C5 1.342(5) . ?
C46 C47 1.387(4) . ?
C16 C17 1.399(5) . ?
C16 C21 1.471(5) . ?
O3 C2 1.220(6) . ?
O4 C4 1.269(5) . ?
N8 C51 1.505(5) . ?
C44 C45 1.349(5) . ?
C44 H44 0.9300 . ?
F33 C59 1.335(5) . ?
C17 H17 0.9300 . ?
F32 C59 1.319(5) . ?
C49 C48 1.397(4) 2_655 ?
C25 C26 1.524(5) . ?
C25 C27 1.525(6) . ?
C25 C22 1.555(5) . ?
C47 C46 1.387(4) 2_655 ?
C47 H47 0.9300 . ?
F21 C33 1.313(5) . ?
O11 C41 1.223(6) . ?
C31 C30 1.384(6) . ?
C31 C32 1.542(6) . ?
C4 C3 1.387(6) . ?
C4 C5 1.527(6) . ?
C55 C56 1.375(6) . ?
C55 C54 1.537(6) . ?
C43 H43 0.9300 . ?
F39 C54 1.325(5) . ?
F3 C6 1.334(5) . ?
F2 C6 1.324(5) . ?
F1 C6 1.322(6) . ?
C45 H45 0.9300 . ?
F17 C28 1.303(5) . ?
C29 C30 1.373(6) . ?
C29 C28 1.535(6) . ?
C7 C8 1.386(6) . ?
C7 C6 1.534(6) . ?
F31 C59 1.300(5) . ?
C3 C2 1.415(7) . ?
C3 H3 0.9300 . ?
C64 N3 1.355(4) 3_445 ?
C64 H64 0.9300 . ?
C36 C35 1.391(5) . ?
C36 C37 1.529(6) . ?
C13 C12 1.351(5) . ?
C13 H13 0.9300 . ?
C20 C65 1.343(5) 3 ?
C20 H20 0.9300 . ?
C34 C35 1.382(5) . ?
C34 C33 1.534(5) . ?
C22 C23 1.518(6) . ?
C22 C24 1.530(6) . ?
C12 H12 0.9300 . ?
C39 C40 1.377(7) . ?
C39 C38 1.532(6) . ?
C59 C60 1.535(5) . ?
C65 C20 1.343(5) 3_445 ?
C65 H65 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
F20 C33 1.295(6) . ?
F14 C32 1.304(6) . ?
C28 F16 1.331(5) . ?
C60 C61 1.389(6) . ?
C2 C1 1.548(7) . ?
C30 H30 0.9300 . ?
F36 C63 1.315(6) . ?
C11 H11 0.9300 . ?
F4 C10 1.326(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9300 . ?
C62 C61 1.386(6) . ?
C62 C63 1.540(6) . ?
F34 C63 1.319(6) . ?
C33 F19 1.338(6) . ?
F27 C38 1.317(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
F15 C32 1.239(6) . ?
F35 C63 1.318(5) . ?
F5 C10 1.332(6) . ?
F11 C1 1.278(6) . ?
F22 C37 1.302(6) . ?
C56 C57 1.417(6) . ?
C56 H56 0.9300 . ?
C35 H35 0.9300 . ?
F12 C1 1.322(7) . ?
C57 C58 1.565(7) . ?
F13 C32 1.343(6) . ?
C41 C40 1.418(7) . ?
C41 C42 1.536(7) . ?
C51 C53 1.512(6) . ?
C51 C52 1.532(6) . ?
C51 C51 1.545(8) 2_655 ?
C40 H40 0.9300 . ?
C61 H61 0.9300 . ?
F42 C58 1.317(8) . ?
C9 C10 1.528(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F26 C38 1.364(7) . ?
F6 C10 1.324(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C38 F25 1.253(6) . ?
C37 F23 1.103(13) . ?
C37 F24 1.289(7) . ?
C37 F23B 1.419(12) . ?
C37 F23A 1.528(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
F41 C58 1.328(9) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C42 F28 1.283(10) . ?
C42 F29 1.292(7) . ?
C42 F28A 1.337(10) . ?
C42 F30A 1.342(12) . ?
C42 F30 1.342(10) . ?
F24 F23 1.766(15) . ?
C1 F10A 1.320(10) . ?
C1 F10 1.357(9) . ?
F29 F30A 1.687(12) . ?
C58 F40 1.264(9) . ?
C58 F40A 1.420(9) . ?
F28 F30 1.714(12) . ?
F23A F23B 1.018(16) . ?

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
O6 Cu1 O6 180.0 . 5_655 ?
O6 Cu1 O7 87.48(11) . 5_655 ?
O6 Cu1 O7 92.53(11) 5_655 5_655 ?
O6 Cu1 O7 92.53(11) . . ?
O6 Cu1 O7 87.47(11) 5_655 . ?
O7 Cu1 O7 180.0 5_655 . ?
O6 Cu1 O5 89.82(10) . 5_655 ?
O6 Cu1 O5 90.18(10) 5_655 5_655 ?
O7 Cu1 O5 92.67(10) 5_655 5_655 ?
O7 Cu1 O5 87.32(10) . 5_655 ?
O6 Cu1 O5 90.18(10) . . ?
O6 Cu1 O5 89.82(10) 5_655 . ?
O7 Cu1 O5 87.33(10) 5_655 . ?
O7 Cu1 O5 92.68(10) . . ?
O5 Cu1 O5 180.00(12) 5_655 . ?
O10 Cu2 O12 87.91(11) . . ?
O10 Cu2 N6 178.18(11) . . ?
O12 Cu2 N6 90.62(11) . . ?
O10 Cu2 O9 91.48(10) . . ?
O12 Cu2 O9 179.10(11) . . ?
N6 Cu2 O9 90.01(11) . . ?
O10 Cu2 O11 88.65(11) . . ?
O12 Cu2 O11 89.59(12) . . ?
N6 Cu2 O11 92.41(12) . . ?
O9 Cu2 O11 89.74(11) . . ?
O10 Cu2 O8 85.41(10) . . ?
O12 Cu2 O8 90.94(10) . . ?
N6 Cu2 O8 93.54(11) . . ?
O9 Cu2 O8 89.67(10) . . ?
O11 Cu2 O8 174.01(10) . . ?
O16 Cu3 O15 92.37(11) . . ?
O16 Cu3 N9 170.65(12) . . ?
O15 Cu3 N9 90.35(12) . . ?
O16 Cu3 O14 88.93(10) . . ?
O15 Cu3 O14 177.47(11) . . ?
N9 Cu3 O14 88.72(11) . . ?
O16 Cu3 O13 97.29(11) . . ?
O15 Cu3 O13 90.80(11) . . ?
N9 Cu3 O13 91.61(11) . . ?
O14 Cu3 O13 86.88(11) . . ?
O2 Cu4 O4 178.08(12) . . ?
O2 Cu4 O1 90.96(12) . . ?
O4 Cu4 O1 90.33(11) . . ?
O2 Cu4 N1 87.81(12) . . ?
O4 Cu4 N1 90.52(12) . . ?
O1 Cu4 N1 161.38(13) . . ?
O2 Cu4 O3 90.75(13) . . ?
O4 Cu4 O3 90.58(12) . . ?
O1 Cu4 O3 94.33(12) . . ?
N1 Cu4 O3 104.25(12) . . ?
C55 O14 Cu3 124.1(2) . . ?
N5 O8 Cu2 139.2(2) . . ?
C34 O10 Cu2 122.7(2) . . ?
C29 O6 Cu1 124.4(2) . . ?
C62 O15 Cu3 124.5(2) . . ?
C36 O9 Cu2 123.3(2) . . ?
C31 O7 Cu1 124.1(3) . . ?
N4 O5 Cu1 146.1(2) . . ?
C43 N6 C45 106.6(3) . . ?
C43 N6 Cu2 124.9(2) . . ?
C45 N6 Cu2 128.2(2) . . ?
C60 O16 Cu3 124.6(2) . . ?
C64 N9 C65 106.5(3) . . ?
C64 N9 Cu3 125.6(2) . . ?
C65 N9 Cu3 127.4(2) . . ?
C43 N7 C44 107.3(3) . . ?
C43 N7 C46 125.6(3) . . ?
C44 N7 C46 127.0(3) . . ?
C7 O1 Cu4 123.7(3) . . ?
C64 N3 C20 106.7(3) 3 . ?
C64 N3 C18 126.4(3) 3 . ?
C20 N3 C18 126.7(3) . . ?
C39 O12 Cu2 125.0(3) . . ?
C46 C48 C49 118.9(3) . . ?
C46 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
O5 N4 C21 126.3(3) . . ?
O5 N4 C25 120.0(3) . . ?
C21 N4 C25 112.8(3) . . ?
C11 N1 C12 105.9(3) . . ?
C11 N1 Cu4 125.2(3) . . ?
C12 N1 Cu4 128.7(3) . . ?
O8 N5 C21 126.7(3) . . ?
O8 N5 C22 119.8(3) . . ?
C21 N5 C22 112.6(3) . . ?
C11 N2 C13 106.7(3) . . ?
C11 N2 C14 126.2(3) . . ?
C13 N2 C14 126.9(3) . . ?
C18 C19 C14 118.9(3) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
C15 C14 C19 120.8(3) . . ?
C15 C14 N2 119.3(3) . . ?
C19 C14 N2 119.9(3) . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 N3 118.8(3) . . ?
C19 C18 N3 119.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N8 C50 N8 108.8(4) 2_655 . ?
N8 C50 C49 125.6(2) 2_655 . ?
N8 C50 C49 125.6(2) . . ?
C57 O13 Cu3 119.8(3) . . ?
C9 O2 Cu4 125.5(3) . . ?
C48 C46 C47 121.7(3) . . ?
C48 C46 N7 119.6(3) . . ?
C47 C46 N7 118.7(3) . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 C21 119.9(3) . . ?
C17 C16 C21 120.0(3) . . ?
C2 O3 Cu4 121.8(3) . . ?
C4 O4 Cu4 125.4(3) . . ?
O17 N8 C50 126.6(3) . . ?
O17 N8 C51 120.7(3) . . ?
C50 N8 C51 112.2(3) . . ?
C45 C44 N7 106.0(3) . . ?
C45 C44 H44 127.0 . . ?
N7 C44 H44 127.0 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C48 C49 C48 120.4(4) 2_655 . ?
C48 C49 C50 119.8(2) 2_655 . ?
C48 C49 C50 119.8(2) . . ?
N4 C25 C26 109.3(3) . . ?
N4 C25 C27 105.5(3) . . ?
C26 C25 C27 110.8(3) . . ?
N4 C25 C22 100.9(3) . . ?
C26 C25 C22 114.4(3) . . ?
C27 C25 C22 114.9(3) . . ?
C46 C47 C46 118.3(5) 2_655 . ?
C46 C47 H47 120.9 2_655 . ?
C46 C47 H47 120.9 . . ?
C41 O11 Cu2 119.3(3) . . ?
O7 C31 C30 128.3(4) . . ?
O7 C31 C32 114.2(4) . . ?
C30 C31 C32 117.5(4) . . ?
O4 C4 C3 130.0(4) . . ?
O4 C4 C5 112.4(4) . . ?
C3 C4 C5 117.4(4) . . ?
O14 C55 C56 129.8(4) . . ?
O14 C55 C54 112.3(3) . . ?
C56 C55 C54 117.8(4) . . ?
N6 C43 N7 110.5(3) . . ?
N6 C43 H43 124.7 . . ?
N7 C43 H43 124.7 . . ?
N4 C21 N5 108.2(3) . . ?
N4 C21 C16 125.8(3) . . ?
N5 C21 C16 125.9(3) . . ?
C44 C45 N6 109.6(3) . . ?
C44 C45 H45 125.2 . . ?
N6 C45 H45 125.2 . . ?
F39 C54 F38 108.0(3) . . ?
F39 C54 F37 106.8(3) . . ?
F38 C54 F37 106.2(3) . . ?
F39 C54 C55 113.9(3) . . ?
F38 C54 C55 110.9(3) . . ?
F37 C54 C55 110.6(3) . . ?
O6 C29 C30 128.7(4) . . ?
O6 C29 C28 113.7(3) . . ?
C30 C29 C28 117.5(3) . . ?
O1 C7 C8 128.6(4) . . ?
O1 C7 C6 114.3(4) . . ?
C8 C7 C6 116.8(4) . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
N9 C64 N3 110.9(3) . 3_445 ?
N9 C64 H64 124.6 . . ?
N3 C64 H64 124.6 3_445 . ?
O9 C36 C35 128.0(4) . . ?
O9 C36 C37 112.9(3) . . ?
C35 C36 C37 119.0(4) . . ?
C12 C13 N2 106.6(3) . . ?
C12 C13 H13 126.7 . . ?
N2 C13 H13 126.7 . . ?
C65 C20 N3 106.3(3) 3 . ?
C65 C20 H20 126.9 3 . ?
N3 C20 H20 126.9 . . ?
O10 C34 C35 128.5(3) . . ?
O10 C34 C33 112.3(3) . . ?
C35 C34 C33 119.2(3) . . ?
N5 C22 C23 105.3(3) . . ?
N5 C22 C24 109.5(3) . . ?
C23 C22 C24 110.8(4) . . ?
N5 C22 C25 100.6(3) . . ?
C23 C22 C25 115.2(3) . . ?
C24 C22 C25 114.2(3) . . ?
C13 C12 N1 109.5(3) . . ?
C13 C12 H12 125.3 . . ?
N1 C12 H12 125.3 . . ?
O12 C39 C40 130.4(4) . . ?
O12 C39 C38 112.3(4) . . ?
C40 C39 C38 117.3(4) . . ?
F31 C59 F32 108.3(4) . . ?
F31 C59 F33 107.4(4) . . ?
F32 C59 F33 106.1(3) . . ?
F31 C59 C60 112.8(3) . . ?
F32 C59 C60 111.6(4) . . ?
F33 C59 C60 110.3(3) . . ?
C20 C65 N9 109.6(3) 3_445 . ?
C20 C65 H65 125.2 3_445 . ?
N9 C65 H65 125.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F17 C28 F18 107.7(4) . . ?
F17 C28 F16 107.3(4) . . ?
F18 C28 F16 105.5(4) . . ?
F17 C28 C29 113.9(3) . . ?
F18 C28 C29 112.7(3) . . ?
F16 C28 C29 109.3(3) . . ?
O16 C60 C61 128.5(3) . . ?
O16 C60 C59 115.2(3) . . ?
C61 C60 C59 116.2(3) . . ?
O3 C2 C3 128.8(4) . . ?
O3 C2 C1 113.9(4) . . ?
C3 C2 C1 117.2(4) . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
N1 C11 N2 111.3(3) . . ?
N1 C11 H11 124.3 . . ?
N2 C11 H11 124.3 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
O15 C62 C61 128.6(4) . . ?
O15 C62 C63 113.2(3) . . ?
C61 C62 C63 118.3(4) . . ?
F20 C33 F21 107.7(4) . . ?
F20 C33 F19 106.0(4) . . ?
F21 C33 F19 107.6(4) . . ?
F20 C33 C34 111.8(4) . . ?
F21 C33 C34 114.4(3) . . ?
F19 C33 C34 108.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F7 C5 F8 107.1(3) . . ?
F7 C5 F9 107.0(4) . . ?
F8 C5 F9 106.6(3) . . ?
F7 C5 C4 112.8(3) . . ?
F8 C5 C4 114.1(4) . . ?
F9 C5 C4 108.8(3) . . ?
F1 C6 F2 107.9(4) . . ?
F1 C6 F3 106.6(4) . . ?
F2 C6 F3 107.4(4) . . ?
F1 C6 C7 112.5(4) . . ?
F2 C6 C7 112.6(4) . . ?
F3 C6 C7 109.6(3) . . ?
C55 C56 C57 123.2(4) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
O13 C57 C56 128.3(4) . . ?
O13 C57 C58 114.4(4) . . ?
C56 C57 C58 117.2(4) . . ?
O11 C41 C40 128.5(4) . . ?
O11 C41 C42 115.1(4) . . ?
C40 C41 C42 116.4(5) . . ?
N8 C51 C53 109.8(3) . . ?
N8 C51 C52 104.9(3) . . ?
C53 C51 C52 111.0(4) . . ?
N8 C51 C51 101.1(2) . 2_655 ?
C53 C51 C51 115.5(4) . 2_655 ?
C52 C51 C51 113.5(4) . 2_655 ?
C39 C40 C41 124.5(4) . . ?
C39 C40 H40 117.7 . . ?
C41 C40 H40 117.7 . . ?
F36 C63 F35 108.5(4) . . ?
F36 C63 F34 106.1(4) . . ?
F35 C63 F34 106.8(4) . . ?
F36 C63 C62 110.9(4) . . ?
F35 C63 C62 113.5(4) . . ?
F34 C63 C62 110.6(4) . . ?
C62 C61 C60 121.4(4) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
O2 C9 C8 127.2(4) . . ?
O2 C9 C10 113.2(4) . . ?
C8 C9 C10 119.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F15 C32 F14 112.3(5) . . ?
F15 C32 F13 107.0(5) . . ?
F14 C32 F13 99.2(4) . . ?
F15 C32 C31 114.4(4) . . ?
F14 C32 C31 113.2(4) . . ?
F13 C32 C31 109.3(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F25 C38 F27 113.6(5) . . ?
F25 C38 F26 104.6(5) . . ?
F27 C38 F26 100.6(4) . . ?
F25 C38 C39 115.7(4) . . ?
F27 C38 C39 109.5(4) . . ?
F26 C38 C39 111.6(4) . . ?
F23 C37 F24 94.8(8) . . ?
F23 C37 F22 109.7(9) . . ?
F24 C37 F22 103.4(5) . . ?
F24 C37 F23B 127.0(7) . . ?
F22 C37 F23B 90.4(6) . . ?
F24 C37 F23A 96.9(7) . . ?
F22 C37 F23A 126.5(7) . . ?
F23B C37 F23A 40.2(6) . . ?
F23 C37 C36 120.2(8) . . ?
F24 C37 C36 112.7(4) . . ?
F22 C37 C36 113.4(4) . . ?
F23B C37 C36 107.5(6) . . ?
F23A C37 C36 102.8(6) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F6 C10 F4 107.7(4) . . ?
F6 C10 F5 107.3(5) . . ?
F4 C10 F5 107.7(4) . . ?
F6 C10 C9 110.1(4) . . ?
F4 C10 C9 112.4(4) . . ?
F5 C10 C9 111.5(4) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F28 C42 F29 121.6(7) . . ?
F29 C42 F28A 92.9(6) . . ?
F29 C42 F30A 79.7(6) . . ?
F28A C42 F30A 129.9(7) . . ?
F28 C42 F30 81.5(6) . . ?
F29 C42 F30 115.2(7) . . ?
F28 C42 C41 117.2(6) . . ?
F29 C42 C41 109.4(5) . . ?
F28A C42 C41 113.7(6) . . ?
F30A C42 C41 115.4(6) . . ?
F30 C42 C41 108.5(5) . . ?
C37 F24 F23 38.5(5) . . ?
F11 C1 F10A 122.8(6) . . ?
F11 C1 F12 106.9(5) . . ?
F10A C1 F12 83.9(6) . . ?
F11 C1 F10 96.8(5) . . ?
F12 C1 F10 119.2(6) . . ?
F11 C1 C2 113.8(4) . . ?
F10A C1 C2 114.5(6) . . ?
F12 C1 C2 109.4(5) . . ?
F10 C1 C2 110.4(5) . . ?
C42 F29 F30A 51.5(5) . . ?
F40 C58 F42 125.3(7) . . ?
F40 C58 F41 92.5(6) . . ?
F42 C58 F41 105.6(5) . . ?
F42 C58 F40A 94.7(6) . . ?
F41 C58 F40A 123.1(5) . . ?
F40 C58 C57 111.8(6) . . ?
F42 C58 C57 110.1(4) . . ?
F41 C58 C57 108.7(6) . . ?
F40A C58 C57 112.9(5) . . ?
C37 F23 F24 46.7(6) . . ?
C42 F28 F30 50.8(5) . . ?
C42 F30 F28 47.8(5) . . ?
F23B F23A C37 64.1(10) . . ?
F23A F23B C37 75.7(11) . . ?
C42 F30A F29 48.9(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O5 N4 C21 -104.9(4) . . . . ?
Cu1 O5 N4 C25 87.0(5) . . . . ?
Cu2 O8 N5 C21 -100.2(4) . . . . ?
Cu2 O8 N5 C22 91.7(4) . . . . ?
C18 C19 C14 C15 -3.2(5) . . . . ?
C18 C19 C14 N2 174.9(3) . . . . ?
C11 N2 C14 C15 165.4(4) . . . . ?
C13 N2 C14 C15 -10.3(5) . . . . ?
C11 N2 C14 C19 -12.7(5) . . . . ?
C13 N2 C14 C19 171.6(4) . . . . ?
C14 C19 C18 C17 2.8(5) . . . . ?
C14 C19 C18 N3 -176.2(3) . . . . ?
C64 N3 C18 C17 -159.1(3) 3 . . . ?
C20 N3 C18 C17 15.3(5) . . . . ?
C64 N3 C18 C19 19.8(5) 3 . . . ?
C20 N3 C18 C19 -165.7(4) . . . . ?
C19 C14 C15 C16 1.0(5) . . . . ?
N2 C14 C15 C16 -177.1(3) . . . . ?
C49 C48 C46 C47 -0.9(5) . . . . ?
C49 C48 C46 N7 178.1(2) . . . . ?
C43 N7 C46 C48 -139.7(4) . . . . ?
C44 N7 C46 C48 37.9(5) . . . . ?
C43 N7 C46 C47 39.3(5) . . . . ?
C44 N7 C46 C47 -143.0(3) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C14 C15 C16 C21 -179.1(3) . . . . ?
N8 C50 N8 O17 -178.9(4) 2_655 . . . ?
C49 C50 N8 O17 1.1(4) . . . . ?
N8 C50 N8 C51 -7.6(2) 2_655 . . . ?
C49 C50 N8 C51 172.4(2) . . . . ?
C43 N7 C44 C45 -0.7(4) . . . . ?
C46 N7 C44 C45 -178.7(3) . . . . ?
C19 C18 C17 C16 -0.1(5) . . . . ?
N3 C18 C17 C16 178.8(3) . . . . ?
C15 C16 C17 C18 -2.1(5) . . . . ?
C21 C16 C17 C18 178.6(3) . . . . ?
C46 C48 C49 C48 0.4(2) . . . 2_655 ?
C46 C48 C49 C50 -179.6(2) . . . . ?
N8 C50 C49 C48 -25.2(2) 2_655 . . 2_655 ?
N8 C50 C49 C48 154.8(2) . . . 2_655 ?
N8 C50 C49 C48 154.8(2) 2_655 . . . ?
N8 C50 C49 C48 -25.2(2) . . . . ?
O5 N4 C25 C26 -51.0(5) . . . . ?
C21 N4 C25 C26 139.4(3) . . . . ?
O5 N4 C25 C27 68.2(4) . . . . ?
C21 N4 C25 C27 -101.5(4) . . . . ?
O5 N4 C25 C22 -171.9(3) . . . . ?
C21 N4 C25 C22 18.5(4) . . . . ?
C48 C46 C47 C46 0.4(2) . . . 2_655 ?
N7 C46 C47 C46 -178.6(3) . . . 2_655 ?
Cu1 O7 C31 C30 7.1(6) . . . . ?
Cu1 O7 C31 C32 -174.8(3) . . . . ?
Cu4 O4 C4 C3 8.2(6) . . . . ?
Cu4 O4 C4 C5 -166.1(2) . . . . ?
Cu3 O14 C55 C56 -21.9(6) . . . . ?
Cu3 O14 C55 C54 158.9(2) . . . . ?
C45 N6 C43 N7 -0.4(4) . . . . ?
Cu2 N6 C43 N7 -175.1(2) . . . . ?
C44 N7 C43 N6 0.7(4) . . . . ?
C46 N7 C43 N6 178.7(3) . . . . ?
O5 N4 C21 N5 -176.3(3) . . . . ?
C25 N4 C21 N5 -7.5(4) . . . . ?
O5 N4 C21 C16 4.0(6) . . . . ?
C25 N4 C21 C16 172.9(3) . . . . ?
O8 N5 C21 N4 -176.8(3) . . . . ?
C22 N5 C21 N4 -7.9(4) . . . . ?
O8 N5 C21 C16 2.9(6) . . . . ?
C22 N5 C21 C16 171.8(3) . . . . ?
C15 C16 C21 N4 -16.6(6) . . . . ?
C17 C16 C21 N4 162.6(4) . . . . ?
C15 C16 C21 N5 163.8(4) . . . . ?
C17 C16 C21 N5 -17.0(6) . . . . ?
N7 C44 C45 N6 0.5(4) . . . . ?
C43 N6 C45 C44 -0.1(4) . . . . ?
Cu2 N6 C45 C44 174.4(3) . . . . ?
O14 C55 C54 F39 -175.1(3) . . . . ?
C56 C55 C54 F39 5.6(5) . . . . ?
O14 C55 C54 F38 -53.0(4) . . . . ?
C56 C55 C54 F38 127.7(4) . . . . ?
O14 C55 C54 F37 64.6(4) . . . . ?
C56 C55 C54 F37 -114.7(4) . . . . ?
Cu1 O6 C29 C30 4.5(6) . . . . ?
Cu1 O6 C29 C28 -171.4(2) . . . . ?
Cu4 O1 C7 C8 4.8(6) . . . . ?
Cu4 O1 C7 C6 179.6(3) . . . . ?
O4 C4 C3 C2 -6.4(7) . . . . ?
C5 C4 C3 C2 167.7(4) . . . . ?
C65 N9 C64 N3 -0.4(4) . . . 3_445 ?
Cu3 N9 C64 N3 -172.2(2) . . . 3_445 ?
Cu2 O9 C36 C35 9.9(6) . . . . ?
Cu2 O9 C36 C37 -172.0(3) . . . . ?
C11 N2 C13 C12 0.8(4) . . . . ?
C14 N2 C13 C12 177.2(3) . . . . ?
C64 N3 C20 C65 0.3(4) 3 . . 3 ?
C18 N3 C20 C65 -175.0(3) . . . 3 ?
Cu2 O10 C34 C35 -16.7(6) . . . . ?
Cu2 O10 C34 C33 161.7(3) . . . . ?
O8 N5 C22 C23 68.3(4) . . . . ?
C21 N5 C22 C23 -101.4(4) . . . . ?
O8 N5 C22 C24 -51.0(5) . . . . ?
C21 N5 C22 C24 139.3(4) . . . . ?
O8 N5 C22 C25 -171.6(3) . . . . ?
C21 N5 C22 C25 18.7(4) . . . . ?
N4 C25 C22 N5 -20.3(4) . . . . ?
C26 C25 C22 N5 -137.5(3) . . . . ?
C27 C25 C22 N5 92.7(4) . . . . ?
N4 C25 C22 C23 92.4(4) . . . . ?
C26 C25 C22 C23 -24.8(5) . . . . ?
C27 C25 C22 C23 -154.6(4) . . . . ?
N4 C25 C22 C24 -137.5(3) . . . . ?
C26 C25 C22 C24 105.2(4) . . . . ?
C27 C25 C22 C24 -24.6(5) . . . . ?
N2 C13 C12 N1 -0.7(5) . . . . ?
C11 N1 C12 C13 0.3(5) . . . . ?
Cu4 N1 C12 C13 -174.6(3) . . . . ?
Cu2 O12 C39 C40 -13.0(6) . . . . ?
Cu2 O12 C39 C38 168.2(3) . . . . ?
C64 N9 C65 C20 0.6(4) . . . 3_445 ?
Cu3 N9 C65 C20 172.2(3) . . . 3_445 ?
O6 C29 C28 F17 -154.6(4) . . . . ?
C30 C29 C28 F17 28.9(6) . . . . ?
O6 C29 C28 F18 -31.6(5) . . . . ?
C30 C29 C28 F18 152.0(4) . . . . ?
O6 C29 C28 F16 85.4(4) . . . . ?
C30 C29 C28 F16 -91.0(5) . . . . ?
Cu3 O16 C60 C61 2.6(6) . . . . ?
Cu3 O16 C60 C59 -179.2(3) . . . . ?
F31 C59 C60 O16 8.5(6) . . . . ?
F32 C59 C60 O16 130.7(4) . . . . ?
F33 C59 C60 O16 -111.6(4) . . . . ?
F31 C59 C60 C61 -173.1(4) . . . . ?
F32 C59 C60 C61 -50.9(5) . . . . ?
F33 C59 C60 C61 66.8(5) . . . . ?
Cu4 O3 C2 C3 -2.8(6) . . . . ?
Cu4 O3 C2 C1 173.3(3) . . . . ?
C4 C3 C2 O3 3.4(7) . . . . ?
C4 C3 C2 C1 -172.5(4) . . . . ?
O6 C29 C30 C31 -4.9(7) . . . . ?
C28 C29 C30 C31 170.9(4) . . . . ?
O7 C31 C30 C29 -1.7(7) . . . . ?
C32 C31 C30 C29 -179.7(4) . . . . ?
C12 N1 C11 N2 0.2(4) . . . . ?
Cu4 N1 C11 N2 175.4(2) . . . . ?
C13 N2 C11 N1 -0.6(4) . . . . ?
C14 N2 C11 N1 -177.0(3) . . . . ?
O1 C7 C8 C9 7.7(7) . . . . ?
C6 C7 C8 C9 -167.0(4) . . . . ?
Cu3 O15 C62 C61 0.6(6) . . . . ?
Cu3 O15 C62 C63 -179.8(3) . . . . ?
O10 C34 C33 F20 44.5(5) . . . . ?
C35 C34 C33 F20 -136.9(4) . . . . ?
O10 C34 C33 F21 167.2(4) . . . . ?
C35 C34 C33 F21 -14.2(6) . . . . ?
O10 C34 C33 F19 -72.3(5) . . . . ?
C35 C34 C33 F19 106.2(5) . . . . ?
O4 C4 C5 F7 -38.9(4) . . . . ?
C3 C4 C5 F7 145.9(4) . . . . ?
O4 C4 C5 F8 -161.5(3) . . . . ?
C3 C4 C5 F8 23.4(5) . . . . ?
O4 C4 C5 F9 79.6(4) . . . . ?
C3 C4 C5 F9 -95.5(4) . . . . ?
O1 C7 C6 F1 20.5(5) . . . . ?
C8 C7 C6 F1 -164.1(4) . . . . ?
O1 C7 C6 F2 142.7(4) . . . . ?
C8 C7 C6 F2 -41.9(6) . . . . ?
O1 C7 C6 F3 -97.8(4) . . . . ?
C8 C7 C6 F3 77.6(5) . . . . ?
O14 C55 C56 C57 -1.0(7) . . . . ?
C54 C55 C56 C57 178.2(4) . . . . ?
O10 C34 C35 C36 -1.1(7) . . . . ?
C33 C34 C35 C36 -179.4(4) . . . . ?
O9 C36 C35 C34 4.9(7) . . . . ?
C37 C36 C35 C34 -173.1(4) . . . . ?
Cu3 O13 C57 C56 15.2(6) . . . . ?
Cu3 O13 C57 C58 -161.8(4) . . . . ?
C55 C56 C57 O13 2.9(8) . . . . ?
C55 C56 C57 C58 179.8(5) . . . . ?
Cu2 O11 C41 C40 7.6(6) . . . . ?
Cu2 O11 C41 C42 -171.1(3) . . . . ?
O17 N8 C51 C53 -47.2(5) . . . . ?
C50 N8 C51 C53 140.9(3) . . . . ?
O17 N8 C51 C52 72.1(4) . . . . ?
C50 N8 C51 C52 -99.8(3) . . . . ?
O17 N8 C51 C51 -169.7(4) . . . 2_655 ?
C50 N8 C51 C51 18.4(5) . . . 2_655 ?
O12 C39 C40 C41 -1.6(8) . . . . ?
C38 C39 C40 C41 177.2(4) . . . . ?
O11 C41 C40 C39 3.4(8) . . . . ?
C42 C41 C40 C39 -177.9(4) . . . . ?
O15 C62 C63 F36 53.9(5) . . . . ?
C61 C62 C63 F36 -126.4(4) . . . . ?
O15 C62 C63 F35 176.4(4) . . . . ?
C61 C62 C63 F35 -4.0(6) . . . . ?
O15 C62 C63 F34 -63.6(5) . . . . ?
C61 C62 C63 F34 116.1(5) . . . . ?
O15 C62 C61 C60 0.1(7) . . . . ?
C63 C62 C61 C60 -179.5(4) . . . . ?
O16 C60 C61 C62 -1.9(7) . . . . ?
C59 C60 C61 C62 180.0(4) . . . . ?
Cu4 O2 C9 C8 -12.3(7) . . . . ?
Cu4 O2 C9 C10 166.7(3) . . . . ?
C7 C8 C9 O2 -3.8(7) . . . . ?
C7 C8 C9 C10 177.3(4) . . . . ?
O7 C31 C32 F15 144.8(5) . . . . ?
C30 C31 C32 F15 -36.9(7) . . . . ?
O7 C31 C32 F14 14.4(6) . . . . ?
C30 C31 C32 F14 -167.3(4) . . . . ?
O7 C31 C32 F13 -95.2(5) . . . . ?
C30 C31 C32 F13 83.1(5) . . . . ?
O12 C39 C38 F25 -155.9(6) . . . . ?
C40 C39 C38 F25 25.1(8) . . . . ?
O12 C39 C38 F27 74.1(5) . . . . ?
C40 C39 C38 F27 -104.8(5) . . . . ?
O12 C39 C38 F26 -36.3(5) . . . . ?
C40 C39 C38 F26 144.7(4) . . . . ?
O9 C36 C37 F23 -80.6(10) . . . . ?
C35 C36 C37 F23 97.8(10) . . . . ?
O9 C36 C37 F24 29.9(7) . . . . ?
C35 C36 C37 F24 -151.8(5) . . . . ?
O9 C36 C37 F22 146.9(5) . . . . ?
C35 C36 C37 F22 -34.8(7) . . . . ?
O9 C36 C37 F23B -114.8(6) . . . . ?
C35 C36 C37 F23B 63.6(7) . . . . ?
O9 C36 C37 F23A -73.3(7) . . . . ?
C35 C36 C37 F23A 105.0(7) . . . . ?
O2 C9 C10 F6 -89.8(5) . . . . ?
C8 C9 C10 F6 89.2(5) . . . . ?
O2 C9 C10 F4 150.2(4) . . . . ?
C8 C9 C10 F4 -30.8(7) . . . . ?
O2 C9 C10 F5 29.1(6) . . . . ?
C8 C9 C10 F5 -151.8(5) . . . . ?
O11 C41 C42 F28 143.4(7) . . . . ?
C40 C41 C42 F28 -35.5(8) . . . . ?
O11 C41 C42 F29 -72.8(6) . . . . ?
C40 C41 C42 F29 108.3(6) . . . . ?
O11 C41 C42 F28A -175.1(6) . . . . ?
C40 C41 C42 F28A 6.0(8) . . . . ?
O11 C41 C42 F30A 14.8(8) . . . . ?
C40 C41 C42 F30A -164.1(7) . . . . ?
O11 C41 C42 F30 53.6(7) . . . . ?
C40 C41 C42 F30 -125.3(6) . . . . ?
F22 C37 F24 F23 111.6(9) . . . . ?
C36 C37 F24 F23 -125.6(9) . . . . ?
O3 C2 C1 F11 40.4(7) . . . . ?
C3 C2 C1 F11 -143.1(5) . . . . ?
O3 C2 C1 F10A -171.2(6) . . . . ?
C3 C2 C1 F10A 5.3(8) . . . . ?
O3 C2 C1 F12 -79.0(6) . . . . ?
C3 C2 C1 F12 97.5(6) . . . . ?
O3 C2 C1 F10 147.9(5) . . . . ?
C3 C2 C1 F10 -35.5(6) . . . . ?
F28A C42 F29 F30A -130.1(7) . . . . ?
C41 C42 F29 F30A 113.5(7) . . . . ?
O13 C57 C58 F40 -153.4(7) . . . . ?
C56 C57 C58 F40 29.3(9) . . . . ?
O13 C57 C58 F42 62.7(7) . . . . ?
C56 C57 C58 F42 -114.7(5) . . . . ?
O13 C57 C58 F41 -52.7(6) . . . . ?
C56 C57 C58 F41 130.0(5) . . . . ?
O13 C57 C58 F40A 167.1(5) . . . . ?
C56 C57 C58 F40A -10.2(8) . . . . ?
F22 C37 F23 F24 -106.1(6) . . . . ?
C36 C37 F23 F24 119.8(7) . . . . ?
F29 C42 F28 F30 114.3(8) . . . . ?
C41 C42 F28 F30 -106.5(7) . . . . ?
F29 C42 F30 F28 -121.0(8) . . . . ?
C41 C42 F30 F28 115.9(6) . . . . ?
F24 C37 F23A F23B 142.8(9) . . . . ?
F22 C37 F23A F23B 30.5(12) . . . . ?
C36 C37 F23A F23B -102.0(9) . . . . ?
F24 C37 F23B F23A -48.7(12) . . . . ?
F22 C37 F23B F23A -155.9(10) . . . . ?
C36 C37 F23B F23A 89.3(10) . . . . ?
F28A C42 F30A F29 85.1(9) . . . . ?
C41 C42 F30A F29 -106.7(6) . . . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.087



