# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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 2209722'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu4 (C60) (C7 O2 F5)4'
_chemical_formula_sum            'C88 Cu4 F20 O8'
_chemical_formula_weight         1819.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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                   11.7857(1)
_cell_length_b                   24.5792(2)
_cell_length_c                   10.1829(1)
_cell_angle_alpha                90
_cell_angle_beta                 92.3945(9)
_cell_angle_gamma                90
_cell_volume                     2947.24(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10463
_cell_measurement_theta_min      4.6690
_cell_measurement_theta_max      73.7400

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.863
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16516
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.596
_diffrn_reflns_theta_max         74.167
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5828
_reflns_number_gt                5204
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0643P)²+2.1075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5828
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.59734(3) 0.71034(2) 0.38470(3) 0.03869(12) Uani 1 1 d . . . . .
Cu2 Cu 0.49255(3) 0.71241(2) 0.65371(4) 0.04191(12) Uani 1 1 d . . . . .
F1 F 0.23083(18) 0.71310(8) 0.23173(19) 0.0701(5) Uani 1 1 d . . . . .
F2 F 0.0442(2) 0.75830(14) 0.1193(3) 0.1195(10) Uani 1 1 d . . . . .
F3 F -0.0290(2) 0.85676(17) 0.2042(4) 0.1546(15) Uani 1 1 d . . . . .
F4 F 0.0909(2) 0.91064(11) 0.3973(3) 0.1244(12) Uani 1 1 d . . . . .
F5 F 0.2842(2) 0.86768(8) 0.5011(2) 0.0771(6) Uani 1 1 d . . . . .
F6 F 0.72574(17) 0.87263(8) 0.4631(2) 0.0767(6) Uani 1 1 d . . . . .
F7 F 0.88229(18) 0.94832(8) 0.5182(3) 0.0860(6) Uani 1 1 d . . . . .
F8 F 1.03009(19) 0.93523(11) 0.7224(3) 0.1065(9) Uani 1 1 d . . . . .
F9 F 1.0235(2) 0.84316(14) 0.8713(2) 0.1128(9) Uani 1 1 d . . . . .
F10 F 0.86644(17) 0.76649(10) 0.8156(2) 0.0819(6) Uani 1 1 d . . . . .
O1 O 0.45178(15) 0.75839(7) 0.34138(15) 0.0414(4) Uani 1 1 d . . . . .
O2 O 0.37965(18) 0.75621(8) 0.54002(17) 0.0545(5) Uani 1 1 d . . . . .
O3 O 0.63129(15) 0.76149(6) 0.68947(15) 0.0406(4) Uani 1 1 d . . . . .
O4 O 0.69468(17) 0.76085(8) 0.48610(17) 0.0519(5) Uani 1 1 d . . . . .
C1 C 0.5354(2) 0.63333(9) 0.3609(2) 0.0420(5) Uani 1 1 d . . . . .
C2 C 0.6064(2) 0.63726(9) 0.4771(2) 0.0397(5) Uani 1 1 d . . . . .
C3 C 0.5525(2) 0.63779(9) 0.6074(2) 0.0406(5) Uani 1 1 d . . . . .
C4 C 0.4324(2) 0.63468(9) 0.6111(3) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.3833(2) 0.59811(10) 0.7097(3) 0.0480(6) Uani 1 1 d . . . . .
C6 C 0.4529(3) 0.56955(10) 0.7961(2) 0.0501(6) Uani 1 1 d . . . . .
C7 C 0.5745(3) 0.57176(10) 0.7906(2) 0.0463(6) Uani 1 1 d . . . . .
C8 C 0.6241(2) 0.60513(10) 0.6949(2) 0.0438(6) Uani 1 1 d . . . . .
C9 C 0.7190(2) 0.58547(10) 0.6268(3) 0.0460(6) Uani 1 1 d . . . . .
C10 C 0.7072(2) 0.60436(9) 0.4936(2) 0.0411(5) Uani 1 1 d . . . . .
C11 C 0.7405(2) 0.56983(10) 0.3903(3) 0.0458(6) Uani 1 1 d . . . . .
C12 C 0.6690(2) 0.56673(10) 0.2715(3) 0.0479(6) Uani 1 1 d . . . . .
C13 C 0.5703(2) 0.59575(10) 0.2568(2) 0.0451(6) Uani 1 1 d . . . . .
C14 C 0.7648(2) 0.53392(10) 0.6562(3) 0.0514(7) Uani 1 1 d . . . . .
C15 C 0.7148(3) 0.50008(12) 0.7534(3) 0.0534(7) Uani 1 1 d . . . . .
C16 C 0.6211(3) 0.51918(11) 0.8196(2) 0.0526(7) Uani 1 1 d . . . . .
C17 C 0.5282(3) 0.48359(11) 0.8442(2) 0.0504(6) Uani 1 1 d . . . . .
C18 C 0.4235(3) 0.51324(11) 0.8299(2) 0.0519(7) Uani 1 1 d . . . . .
C19 C 0.3274(3) 0.49002(11) 0.7738(3) 0.0512(6) Uani 1 1 d . . . . .
C20 C 0.2549(2) 0.51939(11) 0.6813(3) 0.0519(6) Uani 1 1 d . . . . .
C21 C 0.2134(2) 0.48308(11) 0.5796(3) 0.0515(6) Uani 1 1 d . . . . .
C22 C 0.2010(2) 0.50087(12) 0.4499(3) 0.0541(7) Uani 1 1 d . . . . .
C23 C 0.4681(3) 0.57124(10) 0.2002(2) 0.0463(6) Uani 1 1 d . . . . .
C24 C 0.3729(3) 0.58998(10) 0.2686(3) 0.0504(6) Uani 1 1 d . . . . .
C25 C 0.2817(2) 0.55499(11) 0.2921(3) 0.0535(7) Uani 1 1 d . . . . .
C26 C 0.2308(2) 0.55613(11) 0.4157(3) 0.0539(7) Uani 1 1 d . . . . .
C27 C 0.2705(2) 0.59161(11) 0.5145(3) 0.0510(6) Uani 1 1 d . . . . .
C28 C 0.3624(2) 0.62780(9) 0.4912(3) 0.0450(6) Uani 1 1 d . . . . .
C29 C 0.4128(2) 0.62689(9) 0.3683(3) 0.0431(5) Uani 1 1 d . . . . .
C30 C 0.2839(2) 0.57389(11) 0.6487(3) 0.0496(6) Uani 1 1 d . . . . .
C31 C 0.6982(2) 0.77611(9) 0.6022(2) 0.0373(5) Uani 1 1 d . . . . .
C32 C 0.78928(19) 0.81699(10) 0.6377(2) 0.0388(5) Uani 1 1 d . . . . .
C33 C 0.8672(2) 0.81133(13) 0.7421(3) 0.0516(6) Uani 1 1 d . . . . .
C34 C 0.9491(2) 0.85064(17) 0.7697(3) 0.0655(9) Uani 1 1 d . . . . .
C35 C 0.9542(2) 0.89630(14) 0.6935(3) 0.0631(8) Uani 1 1 d . . . . .
C36 C 0.8800(2) 0.90302(12) 0.5893(3) 0.0545(7) Uani 1 1 d . . . . .
C37 C 0.7995(2) 0.86360(11) 0.5621(3) 0.0446(5) Uani 1 1 d . . . . .
C38 C 0.3741(2) 0.76670(9) 0.4209(2) 0.0391(5) Uani 1 1 d . . . . .
C39 C 0.2645(2) 0.79017(10) 0.3654(3) 0.0462(6) Uani 1 1 d . . . . .
C40 C 0.2248(3) 0.84001(12) 0.4097(3) 0.0581(7) Uani 1 1 d . . . . .
C41 C 0.1260(3) 0.86207(16) 0.3562(5) 0.0813(12) Uani 1 1 d . . . . .
C42 C 0.0657(3) 0.8350(2) 0.2582(5) 0.0934(15) Uani 1 1 d . . . . .
C43 C 0.1035(3) 0.78535(19) 0.2144(4) 0.0819(12) Uani 1 1 d . . . . .
C44 C 0.2006(3) 0.76318(13) 0.2697(3) 0.0569(7) Uani 1 1 d . . . . .


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 O4 1.956(2) . ?
Cu1 C2 2.028(2) . ?
Cu1 C1 2.039(2) . ?
Cu1 O1 2.114(2) . ?
Cu1 O3 2.158(2) 4_575 ?
Cu1 Cu2 3.0519(5) . ?
Cu2 C3 2.028(2) . ?
Cu2 O2 2.035(2) . ?
Cu2 O3 2.052(2) . ?
Cu2 C4 2.077(2) . ?
Cu2 O1 2.115(2) 4_576 ?
F1 C44 1.343(4) . ?
F2 C43 1.345(5) . ?
F3 C42 1.336(4) . ?
F4 C41 1.336(5) . ?
F5 C40 1.328(4) . ?
F6 C37 1.322(3) . ?
F7 C36 1.328(4) . ?
F8 C35 1.334(3) . ?
F9 C34 1.341(3) . ?
F10 C33 1.332(4) . ?
O1 C38 1.264(3) . ?
O2 C38 1.239(3) . ?
O3 C31 1.265(3) . ?
O4 C31 1.239(3) . ?
C1 C2 1.423(3) . ?
C1 C29 1.459(4) . ?
C1 C13 1.477(3) . ?
C2 C10 1.442(4) . ?
C2 C3 1.495(3) . ?
C3 C4 1.420(4) . ?
C3 C8 1.444(3) . ?
C4 C28 1.455(4) . ?
C4 C5 1.483(4) . ?
C5 C6 1.370(4) . ?
C5 C30 1.433(4) . ?
C6 C7 1.438(4) . ?
C6 C18 1.471(4) . ?
C7 C8 1.418(4) . ?
C7 C16 1.430(4) . ?
C8 C9 1.425(4) . ?
C9 C14 1.405(4) . ?
C9 C10 1.434(4) . ?
C10 C11 1.420(4) . ?
C11 C21 1.437(4) 3_666 ?
C11 C12 1.447(4) . ?
C12 C13 1.367(4) . ?
C12 C19 1.470(4) 3_666 ?
C13 C23 1.446(4) . ?
C14 C15 1.438(4) . ?
C14 C22 1.448(4) 3_666 ?
C15 C16 1.399(5) . ?
C15 C25 1.432(4) 3_666 ?
C16 C17 1.431(4) . ?
C17 C23 1.423(4) 3_666 ?
C17 C18 1.436(4) . ?
C18 C19 1.372(4) . ?
C19 C20 1.438(4) . ?
C20 C30 1.425(4) . ?
C20 C21 1.438(4) . ?
C21 C22 1.394(4) . ?
C22 C26 1.449(4) . ?
C23 C24 1.421(4) . ?
C24 C25 1.405(4) . ?
C24 C29 1.427(4) . ?
C25 C26 1.417(5) . ?
C26 C27 1.397(4) . ?
C27 C28 1.429(4) . ?
C27 C30 1.436(4) . ?
C28 C29 1.408(4) . ?
C31 C32 1.504(3) . ?
C32 C33 1.383(4) . ?
C32 C37 1.388(4) . ?
C33 C34 1.386(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.357(5) . ?
C36 C37 1.376(4) . ?
C38 C39 1.503(4) . ?
C39 C44 1.377(4) . ?
C39 C40 1.393(4) . ?
C40 C41 1.377(5) . ?
C41 C42 1.372(7) . ?
C42 C43 1.380(7) . ?
C43 C44 1.368(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 C2 107.40(9) . . ?
O4 Cu1 C1 148.32(9) . . ?
C2 Cu1 C1 40.95(10) . . ?
O4 Cu1 O1 102.03(8) . . ?
C2 Cu1 O1 128.17(9) . . ?
C1 Cu1 O1 102.16(9) . . ?
O4 Cu1 O3 98.94(7) . 4_575 ?
C2 Cu1 O3 134.67(8) . 4_575 ?
C1 Cu1 O3 105.52(8) . 4_575 ?
O1 Cu1 O3 78.97(6) . 4_575 ?
O4 Cu1 Cu2 76.47(5) . . ?
C2 Cu1 Cu2 67.30(7) . . ?
C1 Cu1 Cu2 88.05(7) . . ?
O1 Cu1 Cu2 79.79(4) . . ?
O3 Cu1 Cu2 156.77(4) 4_575 . ?
C3 Cu2 O2 124.91(9) . . ?
C3 Cu2 O3 106.85(9) . . ?
O2 Cu2 O3 106.68(8) . . ?
C3 Cu2 C4 40.44(10) . . ?
O2 Cu2 C4 99.12(10) . . ?
O3 Cu2 C4 147.14(9) . . ?
C3 Cu2 O1 127.68(8) . 4_576 ?
O2 Cu2 O1 99.59(7) . 4_576 ?
O3 Cu2 O1 81.35(6) . 4_576 ?
C4 Cu2 O1 114.35(8) . 4_576 ?
C3 Cu2 Cu1 67.56(7) . . ?
O2 Cu2 Cu1 77.16(5) . . ?
O3 Cu2 Cu1 79.62(4) . . ?
C4 Cu2 Cu1 86.82(7) . . ?
O1 Cu2 Cu1 158.79(5) 4_576 . ?
C38 O1 Cu1 124.03(15) . . ?
C38 O1 Cu2 136.22(15) . 4_575 ?
Cu1 O1 Cu2 99.50(7) . 4_575 ?
C38 O2 Cu2 132.34(17) . . ?
C31 O3 Cu2 123.90(15) . . ?
C31 O3 Cu1 134.54(15) . 4_576 ?
Cu2 O3 Cu1 100.08(7) . 4_576 ?
C31 O4 Cu1 133.72(17) . . ?
C2 C1 C29 120.9(2) . . ?
C2 C1 C13 117.8(2) . . ?
C29 C1 C13 106.0(2) . . ?
C2 C1 Cu1 69.11(13) . . ?
C29 C1 Cu1 116.42(17) . . ?
C13 C1 Cu1 123.82(17) . . ?
C1 C2 C10 120.8(2) . . ?
C1 C2 C3 118.8(2) . . ?
C10 C2 C3 106.2(2) . . ?
C1 C2 Cu1 69.94(13) . . ?
C10 C2 Cu1 125.31(17) . . ?
C3 C2 Cu1 112.82(16) . . ?
C4 C3 C8 120.7(2) . . ?
C4 C3 C2 118.9(2) . . ?
C8 C3 C2 106.5(2) . . ?
C4 C3 Cu2 71.64(14) . . ?
C8 C3 Cu2 124.01(16) . . ?
C2 C3 Cu2 112.28(15) . . ?
C3 C4 C28 121.0(2) . . ?
C3 C4 C5 117.9(2) . . ?
C28 C4 C5 105.9(2) . . ?
C3 C4 Cu2 67.92(13) . . ?
C28 C4 Cu2 117.30(17) . . ?
C5 C4 Cu2 123.74(18) . . ?
C6 C5 C30 121.5(2) . . ?
C6 C5 C4 120.3(3) . . ?
C30 C5 C4 107.1(2) . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 C18 119.5(3) . . ?
C7 C6 C18 106.8(3) . . ?
C8 C7 C16 120.0(3) . . ?
C8 C7 C6 119.2(2) . . ?
C16 C7 C6 109.4(2) . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 C3 119.9(2) . . ?
C9 C8 C3 109.7(2) . . ?
C14 C9 C8 120.3(2) . . ?
C14 C9 C10 121.0(3) . . ?
C8 C9 C10 107.7(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 C2 120.0(2) . . ?
C9 C10 C2 109.8(2) . . ?
C10 C11 C21 119.8(2) . 3_666 ?
C10 C11 C12 118.8(2) . . ?
C21 C11 C12 109.4(2) 3_666 . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 C19 119.8(3) . 3_666 ?
C11 C12 C19 106.8(2) . 3_666 ?
C12 C13 C23 121.2(2) . . ?
C12 C13 C1 120.6(2) . . ?
C23 C13 C1 107.1(2) . . ?
C9 C14 C15 120.2(3) . . ?
C9 C14 C22 119.3(3) . 3_666 ?
C15 C14 C22 107.9(2) . 3_666 ?
C16 C15 C25 120.5(3) . 3_666 ?
C16 C15 C14 119.5(3) . . ?
C25 C15 C14 107.8(3) 3_666 . ?
C15 C16 C7 120.5(3) . . ?
C15 C16 C17 120.3(3) . . ?
C7 C16 C17 107.4(3) . . ?
C23 C17 C16 119.3(3) 3_666 . ?
C23 C17 C18 119.1(3) 3_666 . ?
C16 C17 C18 109.4(2) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 C6 119.5(3) . . ?
C17 C18 C6 107.0(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 C12 119.4(3) . 3_666 ?
C20 C19 C12 107.2(2) . 3_666 ?
C30 C20 C21 119.5(3) . . ?
C30 C20 C19 118.9(3) . . ?
C21 C20 C19 109.6(2) . . ?
C22 C21 C11 120.6(3) . 3_666 ?
C22 C21 C20 120.5(3) . . ?
C11 C21 C20 107.1(3) 3_666 . ?
C21 C22 C14 120.1(3) . 3_666 ?
C21 C22 C26 120.3(3) . . ?
C14 C22 C26 107.3(3) 3_666 . ?
C24 C23 C17 119.8(3) . 3_666 ?
C24 C23 C13 109.4(2) . . ?
C17 C23 C13 119.0(3) 3_666 . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 C29 120.0(3) . . ?
C23 C24 C29 108.1(2) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 C15 119.4(3) . 3_666 ?
C26 C25 C15 109.0(3) . 3_666 ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C22 119.3(3) . . ?
C25 C26 C22 108.1(3) . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 C30 121.1(3) . . ?
C28 C27 C30 107.1(2) . . ?
C29 C28 C27 119.3(2) . . ?
C29 C28 C4 120.1(2) . . ?
C27 C28 C4 109.9(2) . . ?
C28 C29 C24 120.2(2) . . ?
C28 C29 C1 120.0(2) . . ?
C24 C29 C1 109.3(2) . . ?
C20 C30 C5 119.2(3) . . ?
C20 C30 C27 119.3(3) . . ?
C5 C30 C27 110.0(2) . . ?
O4 C31 O3 126.0(2) . . ?
O4 C31 C32 115.3(2) . . ?
O3 C31 C32 118.7(2) . . ?
C33 C32 C37 116.1(2) . . ?
C33 C32 C31 124.2(2) . . ?
C37 C32 C31 119.7(2) . . ?
F10 C33 C32 119.7(3) . . ?
F10 C33 C34 118.9(3) . . ?
C32 C33 C34 121.4(3) . . ?
F9 C34 C35 120.5(3) . . ?
F9 C34 C33 119.2(3) . . ?
C35 C34 C33 120.3(3) . . ?
F8 C35 C36 119.3(3) . . ?
F8 C35 C34 120.6(3) . . ?
C36 C35 C34 120.1(3) . . ?
F7 C36 C35 120.1(3) . . ?
F7 C36 C37 120.7(3) . . ?
C35 C36 C37 119.2(3) . . ?
F6 C37 C36 117.5(2) . . ?
F6 C37 C32 119.5(2) . . ?
C36 C37 C32 123.0(2) . . ?
O2 C38 O1 125.7(2) . . ?
O2 C38 C39 117.2(2) . . ?
O1 C38 C39 117.1(2) . . ?
C44 C39 C40 118.2(3) . . ?
C44 C39 C38 121.1(2) . . ?
C40 C39 C38 120.7(3) . . ?
F5 C40 C41 119.2(3) . . ?
F5 C40 C39 120.2(3) . . ?
C41 C40 C39 120.6(4) . . ?
F4 C41 C42 120.2(4) . . ?
F4 C41 C40 119.7(5) . . ?
C42 C41 C40 120.0(4) . . ?
F3 C42 C41 120.3(5) . . ?
F3 C42 C43 119.7(5) . . ?
C41 C42 C43 120.0(3) . . ?
F2 C43 C44 120.0(4) . . ?
F2 C43 C42 120.4(4) . . ?
C44 C43 C42 119.6(4) . . ?
F1 C44 C43 118.3(3) . . ?
F1 C44 C39 120.1(3) . . ?
C43 C44 C39 121.5(3) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.059


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2209723'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2022-11-06 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;

_vrf_PLAT220_2                   
;
PROBLEM:  NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.0 Ratio 
RESPONSE: This refers to the atoms of the disordered C6F5 unit, which was
modeled over two sites.  The treatment of the disorder is adequate.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu6 (C60) (C7 O2 F5)8'
_chemical_formula_sum            'C116 Cu6 F40 O16'
_chemical_formula_weight         2790.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4688(3)
_cell_length_b                   13.6642(4)
_cell_length_c                   15.0788(4)
_cell_angle_alpha                72.812(3)
_cell_angle_beta                 86.755(2)
_cell_angle_gamma                87.453(2)
_cell_volume                     2252.93(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15982
_cell_measurement_theta_min      3.0620
_cell_measurement_theta_max      74.0300

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_F_000             1358
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.020
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25125
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         74.306
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8876
_reflns_number_gt                8126
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0902P)²+3.2479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8876
_refine_ls_number_parameters     1086
_refine_ls_number_restraints     299
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.45513(5) 0.09212(4) 0.54240(3) 0.04871(16) Uani 1 1 d . . . . .
Cu2 Cu 0.55849(5) 0.10831(3) 0.71602(3) 0.04165(15) Uani 1 1 d . . . . .
Cu3 Cu 0.45126(4) 0.00394(4) 0.92182(3) 0.04045(15) Uani 1 1 d . . . . .
F1 F 0.8442(3) -0.0313(4) 0.4833(2) 0.1147(13) Uani 1 1 d . . . . .
F2 F 1.0135(4) -0.1840(6) 0.5012(3) 0.169(2) Uani 1 1 d . . . . .
F3 F 1.0111(4) -0.3481(5) 0.6571(4) 0.164(2) Uani 1 1 d . . . . .
F4 F 0.8484(4) -0.3590(3) 0.7939(3) 0.1249(14) Uani 1 1 d . . . . .
F5 F 0.6819(3) -0.2110(3) 0.7741(2) 0.0948(10) Uani 1 1 d . . . . .
F6 F 0.3124(4) -0.2008(3) 0.7228(3) 0.1197(15) Uani 1 1 d . . . . .
F7 F 0.1389(6) -0.3225(3) 0.8115(3) 0.159(2) Uani 1 1 d . . . . .
F8 F -0.0097(4) -0.2628(4) 0.9304(3) 0.153(2) Uani 1 1 d . . . . .
F9 F 0.0076(3) -0.0774(4) 0.9545(3) 0.1183(14) Uani 1 1 d . . . . .
F10 F 0.1729(2) 0.0509(2) 0.8582(2) 0.0713(7) Uani 1 1 d . . . . .
F11 F 0.4921(3) -0.3129(2) 0.9228(2) 0.0878(9) Uani 1 1 d . . . . .
F12 F 0.5923(4) -0.4912(3) 0.9232(3) 0.1107(13) Uani 1 1 d . . . . .
F13 F 0.7936(5) -0.5549(3) 1.0106(4) 0.1472(19) Uani 1 1 d . . . . .
F14 F 0.8936(3) -0.4355(3) 1.0992(3) 0.1164(13) Uani 1 1 d . . . . .
F15 F 0.7987(3) -0.2551(2) 1.0972(2) 0.0801(8) Uani 1 1 d . . . . .
F16 F 0.1432(5) -0.0402(4) 1.2115(4) 0.0872(14) Uani 0.523(3) 1 d D U P A 1
F17 F -0.0245(6) -0.1729(8) 1.3023(5) 0.142(3) Uani 0.523(3) 1 d D U P A 1
F18 F -0.0395(6) -0.3533(7) 1.2666(5) 0.181(4) Uani 0.523(3) 1 d D U P A 1
F19 F 0.1192(6) -0.4103(4) 1.1497(5) 0.139(3) Uani 0.523(3) 1 d D U P A 1
F20 F 0.2890(4) -0.2822(4) 1.0631(4) 0.0784(12) Uani 0.523(3) 1 d D U P A 1
F16' F 0.1828(5) 0.0462(5) 1.1798(5) 0.0872(14) Uani 0.477(3) 1 d D . P A 2
F17' F 0.0028(6) -0.0268(7) 1.3039(4) 0.142(3) Uani 0.477(3) 1 d D . P A 2
F18' F -0.0805(5) -0.2156(8) 1.3216(5) 0.181(4) Uani 0.477(3) 1 d D . P A 2
F19' F 0.0282(7) -0.3363(5) 1.2253(6) 0.139(3) Uani 0.477(3) 1 d D . P A 2
F20' F 0.2157(5) -0.2697(5) 1.1121(4) 0.0784(12) Uani 0.477(3) 1 d D . P A 2
O1 O 0.5909(2) -0.01618(18) 0.55611(16) 0.0454(5) Uani 1 1 d . . . . .
O2 O 0.6636(3) 0.0076(2) 0.68190(19) 0.0581(7) Uani 1 1 d . . . . .
O4 O 0.3465(3) 0.0133(2) 0.64820(17) 0.0579(7) Uani 1 1 d . . . . .
O3 O 0.4138(2) 0.02937(18) 0.77868(15) 0.0426(5) Uani 1 1 d . . . . .
O5 O 0.3189(2) -0.0611(2) 1.00297(16) 0.0561(7) Uani 1 1 d D . . . .
O6 O 0.3971(2) -0.06853(19) 1.13689(15) 0.0440(5) Uani 1 1 d D . . . .
O7 O 0.6046(3) -0.1388(2) 1.07374(18) 0.0549(6) Uani 1 1 d . . . . .
O8 O 0.5278(3) -0.1290(2) 0.93809(19) 0.0595(7) Uani 1 1 d . . . . .
C1 C 0.4098(5) 0.2463(3) 0.5129(4) 0.0447(11) Uani 0.779(4) 1 d . . P B 3
C2 C 0.5318(5) 0.2302(3) 0.5234(3) 0.0407(10) Uani 0.779(4) 1 d . . P B 3
C3 C 0.5830(4) 0.2369(3) 0.6107(3) 0.0379(10) Uani 0.779(4) 1 d . . P B 3
C4 C 0.5072(5) 0.2591(3) 0.6804(3) 0.0401(10) Uani 0.779(4) 1 d . . P B 3
C5 C 0.3826(6) 0.2811(5) 0.6659(5) 0.0449(16) Uani 0.779(4) 1 d . . P B 3
C6 C 0.3365(7) 0.2743(7) 0.5842(6) 0.0483(16) Uani 0.779(4) 1 d . . P B 3
C7 C 0.3697(6) 0.3114(4) 0.4222(4) 0.0513(13) Uani 0.779(4) 1 d . . P B 3
C8 C 0.6149(6) 0.2771(6) 0.4481(5) 0.0461(14) Uani 0.779(4) 1 d . . P B 3
C9 C 0.7126(4) 0.3102(3) 0.4849(3) 0.0484(11) Uani 0.779(4) 1 d . . P B 3
C10 C 0.6938(6) 0.2867(5) 0.5833(4) 0.0450(14) Uani 0.779(4) 1 d . . P B 3
C11 C 0.7306(11) 0.3558(11) 0.6291(8) 0.054(3) Uani 0.779(4) 1 d . . P B 3
C12 C 0.6526(5) 0.3769(4) 0.7020(3) 0.0493(12) Uani 0.779(4) 1 d . . P B 3
C13 C 0.5471(5) 0.3336(4) 0.7258(3) 0.0442(11) Uani 0.779(4) 1 d . . P B 3
C14 C 0.4490(10) 0.3929(9) 0.7419(7) 0.049(2) Uani 0.779(4) 1 d . . P B 3
C15 C 0.3461(5) 0.3620(4) 0.7051(3) 0.0506(13) Uani 0.779(4) 1 d . . P B 3
C16 C 0.2596(7) 0.4341(6) 0.6623(6) 0.0510(17) Uani 0.779(4) 1 d . . P B 3
C17 C 0.2108(5) 0.4284(6) 0.5780(7) 0.0544(14) Uani 0.779(4) 1 d . . P B 3
C18 C 0.2492(4) 0.3500(4) 0.5397(5) 0.0532(13) Uani 0.779(4) 1 d . . P B 3
C19 C 0.2712(7) 0.3719(6) 0.4395(6) 0.0554(18) Uani 0.779(4) 1 d . . P B 3
C20 C 0.4486(6) 0.3517(4) 0.3507(4) 0.0533(14) Uani 0.779(4) 1 d . . P B 3
C21 C 0.5743(9) 0.3363(7) 0.3615(6) 0.053(2) Uani 0.779(4) 1 d . . P B 3
C22 C 0.6307(6) 0.4277(4) 0.3100(3) 0.0564(15) Uani 0.779(4) 1 d . . P B 3
C23 C 0.7279(5) 0.4585(8) 0.3455(5) 0.0558(16) Uani 0.779(4) 1 d . . P B 3
C24 C 0.7702(6) 0.3995(5) 0.4354(7) 0.0499(16) Uani 0.779(4) 1 d . . P B 3
C25 C 0.8081(5) 0.4677(8) 0.4822(5) 0.0554(16) Uani 0.779(4) 1 d . . P B 3
C26 C 0.7874(4) 0.4478(4) 0.5775(4) 0.0562(14) Uani 0.779(4) 1 d . . P B 3
C27 C 0.7475(7) 0.5289(6) 0.6170(6) 0.057(2) Uani 0.779(4) 1 d . . P B 3
C28 C 0.6652(6) 0.4859(5) 0.6941(4) 0.0553(16) Uani 0.779(4) 1 d . . P B 3
C29 C 0.5677(7) 0.5440(5) 0.7103(3) 0.0578(18) Uani 0.779(4) 1 d . . P B 3
C30 C 0.4583(8) 0.4965(6) 0.7348(4) 0.055(2) Uani 0.779(4) 1 d . . P B 3
C1' C 0.4929(12) 0.2440(10) 0.4804(8) 0.035(3) Uani 0.221(4) 1 d D U P B 4
C2' C 0.6127(15) 0.264(2) 0.4800(10) 0.043(7) Uani 0.221(4) 1 d D U P B 4
C3' C 0.6654(16) 0.2706(18) 0.5633(11) 0.050(7) Uani 0.221(4) 1 d D U P B 4
C4' C 0.5986(10) 0.2584(10) 0.6476(10) 0.036(3) Uani 0.221(4) 1 d D U P B 4
C5' C 0.4733(10) 0.2432(11) 0.6464(9) 0.035(3) Uani 0.221(4) 1 d D U P B 4
C6' C 0.4217(11) 0.2369(10) 0.5647(8) 0.033(3) Uani 0.221(4) 1 d D U P B 4
C7' C 0.6409(13) 0.3267(11) 0.6895(10) 0.036(3) Uani 0.221(4) 1 d D U P B 4
C8' C 0.5619(14) 0.3810(13) 0.7345(10) 0.032(3) Uani 0.221(4) 1 d . U P B 4
C9' C 0.423(3) 0.376(3) 0.734(3) 0.036(7) Uani 0.221(4) 1 d . U P B 4
C10' C 0.3979(14) 0.3003(17) 0.6881(14) 0.037(6) Uani 0.221(4) 1 d D U P B 4
C11' C 0.2973(11) 0.3272(10) 0.6386(9) 0.038(3) Uani 0.221(4) 1 d D U P B 4
C12' C 0.3120(17) 0.2896(18) 0.5630(12) 0.037(7) Uani 0.221(4) 1 d D U P B 4
C13' C 0.2706(19) 0.3519(18) 0.4738(11) 0.033(5) Uani 0.221(4) 1 d D U P B 4
C14' C 0.3410(12) 0.3577(13) 0.3895(12) 0.039(3) Uani 0.221(4) 1 d D U P B 4
C15' C 0.4545(13) 0.3068(10) 0.3940(9) 0.035(3) Uani 0.221(4) 1 d D U P B 4
C16' C 0.5497(16) 0.357(2) 0.3448(18) 0.049(9) Uani 0.221(4) 1 d D U P B 4
C17' C 0.6505(14) 0.3322(11) 0.3935(12) 0.040(3) Uani 0.221(4) 1 d D U P B 4
C18' C 0.7391(14) 0.4063(16) 0.3879(18) 0.039(4) Uani 0.221(4) 1 d D U P B 4
C19' C 0.7923(19) 0.4143(18) 0.4701(12) 0.040(5) Uani 0.221(4) 1 d D U P B 4
C20' C 0.7530(12) 0.3426(11) 0.5567(10) 0.043(4) Uani 0.221(4) 1 d D U P B 4
C21' C 0.732(4) 0.376(3) 0.634(2) 0.047(11) Uani 0.221(4) 1 d D U P B 4
C22' C 0.5765(16) 0.4920(17) 0.7256(11) 0.037(4) Uani 0.221(4) 1 d . U P B 4
C23' C 0.4600(16) 0.5390(13) 0.7215(11) 0.024(4) Uani 0.221(4) 1 d . U P B 4
C24' C 0.3770(15) 0.4631(12) 0.7280(9) 0.037(3) Uani 0.221(4) 1 d . U P B 4
C25' C 0.2773(17) 0.490(3) 0.6755(15) 0.042(4) Uani 0.221(4) 1 d . U P B 4
C26' C 0.2367(19) 0.4221(16) 0.6281(19) 0.031(4) Uani 0.221(4) 1 d . U P B 4
C27' C 0.1926(16) 0.484(3) 0.5391(17) 0.042(5) Uani 0.221(4) 1 d . U P B 4
C28' C 0.2098(12) 0.4444(11) 0.4643(11) 0.040(3) Uani 0.221(4) 1 d . U P B 4
C29' C 0.2452(18) 0.5123(16) 0.3773(16) 0.035(5) Uani 0.221(4) 1 d . U P B 4
C30' C 0.3278(15) 0.4613(17) 0.3271(13) 0.040(4) Uani 0.221(4) 1 d . U P B 4
C31 C 0.6633(3) -0.0334(3) 0.6189(2) 0.0454(7) Uani 1 1 d . . . . .
C32 C 0.7591(4) -0.1175(4) 0.6264(3) 0.0639(11) Uani 1 1 d . . . . .
C33 C 0.8434(5) -0.1154(5) 0.5606(4) 0.0829(15) Uani 1 1 d . . . . .
C34 C 0.9320(4) -0.1897(6) 0.5711(5) 0.0907(19) Uani 1 1 d . . . . .
C35 C 0.9347(5) -0.2755(6) 0.6498(5) 0.0932(19) Uani 1 1 d . . . . .
C36 C 0.8487(5) -0.2777(5) 0.7176(4) 0.0835(15) Uani 1 1 d . . . . .
C37 C 0.7643(4) -0.2025(3) 0.7072(3) 0.0529(9) Uani 1 1 d . . . . .
C38 C 0.5865(3) -0.1721(3) 1.0068(2) 0.0479(8) Uani 1 1 d . . . . .
C39 C 0.6412(4) -0.2752(3) 1.0097(2) 0.0513(8) Uani 1 1 d . . . . .
C40 C 0.5916(4) -0.3389(3) 0.9663(3) 0.0609(10) Uani 1 1 d . . . . .
C41 C 0.6422(6) -0.4320(4) 0.9666(4) 0.0792(15) Uani 1 1 d . . . . .
C42 C 0.7433(6) -0.4642(4) 1.0109(4) 0.0864(16) Uani 1 1 d . . . . .
C43 C 0.7957(5) -0.4036(4) 1.0559(4) 0.0760(13) Uani 1 1 d . . . . .
C44 C 0.7435(4) -0.3112(3) 1.0546(3) 0.0575(9) Uani 1 1 d . . . . .
C45 C 0.3439(3) -0.0039(2) 0.7333(2) 0.0403(7) Uani 1 1 d . . . . .
C46 C 0.2488(3) -0.0721(3) 0.7878(2) 0.0452(7) Uani 1 1 d . . . . .
C47 C 0.1689(3) -0.0423(3) 0.8477(3) 0.0526(9) Uani 1 1 d . . . . .
C48 C 0.0826(4) -0.1072(5) 0.8961(3) 0.0743(13) Uani 1 1 d . . . . .
C49 C 0.0736(5) -0.2011(5) 0.8840(4) 0.0922(19) Uani 1 1 d . . . . .
C50 C 0.1504(6) -0.2320(4) 0.8251(4) 0.0930(19) Uani 1 1 d . . . . .
C51 C 0.2358(5) -0.1670(4) 0.7775(3) 0.0701(12) Uani 1 1 d . . . . .
C52 C 0.3195(5) -0.0901(3) 1.0869(4) 0.0419(8) Uani 0.523(3) 1 d D . P A 1
C53 C 0.2214(3) -0.1582(3) 1.1363(2) 0.0485(18) Uani 0.523(3) 1 d DG . P A 1
C54 C 0.1396(4) -0.1293(3) 1.1961(3) 0.088(4) Uani 0.523(3) 1 d DG . P A 1
C55 C 0.0507(3) -0.1949(4) 1.2397(3) 0.102(4) Uani 0.523(3) 1 d DG . P A 1
C56 C 0.0438(4) -0.2895(4) 1.2236(3) 0.166(10) Uani 0.523(3) 1 d DG . P A 1
C57 C 0.1257(4) -0.3184(3) 1.1638(3) 0.097(3) Uani 0.523(3) 1 d DG . P A 1
C58 C 0.2145(3) -0.2527(3) 1.1202(3) 0.079(3) Uani 0.523(3) 1 d DG . P A 1
C52' C 0.3147(6) -0.0781(3) 1.0887(4) 0.0419(8) Uani 0.477(3) 1 d D . P A 2
C53' C 0.2098(3) -0.1141(3) 1.1503(2) 0.0485(18) Uani 0.477(3) 1 d DG . P A 2
C54' C 0.1548(4) -0.0522(3) 1.1995(3) 0.088(4) Uani 0.477(3) 1 d DG . P A 2
C55' C 0.0568(4) -0.0864(4) 1.2570(3) 0.102(4) Uani 0.477(3) 1 d DG . P A 2
C56' C 0.0137(4) -0.1823(4) 1.2654(3) 0.166(10) Uani 0.477(3) 1 d DG . P A 2
C57' C 0.0687(4) -0.2442(4) 1.2163(4) 0.097(3) Uani 0.477(3) 1 d DG . P A 2
C58' C 0.1668(4) -0.2101(3) 1.1587(3) 0.079(3) Uani 0.477(3) 1 d DG . P A 2


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 O4 2.034(3) . ?
Cu1 C2 2.054(4) . ?
Cu1 C1' 2.063(13) . ?
Cu1 C1 2.069(4) . ?
Cu1 O1 2.076(3) . ?
Cu1 C6' 2.118(12) . ?
Cu1 O1 2.147(2) 2_656 ?
Cu1 Cu2 3.0041(7) . ?
Cu2 O2 1.952(3) . ?
Cu2 C3 2.008(4) . ?
Cu2 C4 2.038(4) . ?
Cu2 O3 2.047(2) . ?
Cu2 C4' 2.064(13) . ?
Cu2 C5' 2.066(13) . ?
Cu2 O6 2.206(2) 2_657 ?
Cu3 O8 1.936(3) . ?
Cu3 O7 1.942(3) 2_657 ?
Cu3 O5 1.964(3) . ?
Cu3 O6 2.022(2) 2_657 ?
Cu3 O3 2.148(2) . ?
Cu3 Cu3 2.6377(9) 2_657 ?
F1 C33 1.375(7) . ?
F2 C34 1.355(7) . ?
F3 C35 1.279(7) . ?
F4 C36 1.342(7) . ?
F5 C37 1.324(5) . ?
F6 C51 1.331(5) . ?
F7 C50 1.325(6) . ?
F8 C49 1.327(6) . ?
F9 C48 1.333(6) . ?
F10 C47 1.332(5) . ?
F11 C40 1.330(5) . ?
F12 C41 1.344(6) . ?
F13 C42 1.344(6) . ?
F14 C43 1.323(6) . ?
F15 C44 1.334(5) . ?
F16 C54 1.307(5) . ?
F17 C55 1.333(5) . ?
F18 C56 1.328(5) . ?
F19 C57 1.341(6) . ?
F20 C58 1.313(5) . ?
F16' C54' 1.339(5) . ?
F17' C55' 1.338(6) . ?
F18' C56' 1.343(5) . ?
F19' C57' 1.327(6) . ?
F20' C58' 1.314(5) . ?
O1 C31 1.257(4) . ?
O2 C31 1.238(4) . ?
O4 C45 1.233(4) . ?
O3 C45 1.263(4) . ?
O5 C52 1.210(6) . ?
O5 C52' 1.242(6) . ?
O6 C52' 1.258(6) . ?
O6 C52 1.295(6) . ?
O7 C38 1.254(5) . ?
O8 C38 1.248(5) . ?
C1 C2 1.418(7) . ?
C1 C6 1.456(9) . ?
C1 C7 1.479(8) . ?
C2 C8 1.451(8) . ?
C2 C3 1.498(7) . ?
C3 C4 1.419(6) . ?
C3 C10 1.449(8) . ?
C4 C5 1.463(8) . ?
C4 C13 1.484(8) . ?
C5 C6 1.398(12) . ?
C5 C15 1.435(8) . ?
C6 C18 1.448(9) . ?
C7 C20 1.366(8) . ?
C7 C19 1.428(11) . ?
C8 C21 1.411(12) . ?
C8 C9 1.426(9) . ?
C9 C24 1.400(7) . ?
C9 C10 1.428(8) . ?
C10 C11 1.415(14) . ?
C11 C26 1.431(11) . ?
C11 C12 1.464(11) . ?
C12 C13 1.353(8) . ?
C12 C28 1.471(8) . ?
C13 C14 1.410(14) . ?
C14 C30 1.396(14) . ?
C14 C15 1.461(11) . ?
C15 C16 1.407(9) . ?
C16 C17 1.442(11) . ?
C16 C23 1.451(10) 2_666 ?
C17 C18 1.404(9) . ?
C17 C25 1.455(9) 2_666 ?
C18 C19 1.461(9) . ?
C19 C27 1.387(11) 2_666 ?
C20 C29 1.460(8) 2_666 ?
C20 C21 1.458(11) . ?
C21 C22 1.423(9) . ?
C22 C23 1.395(9) . ?
C22 C30 1.464(9) 2_666 ?
C23 C24 1.455(11) . ?
C24 C25 1.420(11) . ?
C25 C26 1.390(10) . ?
C26 C27 1.451(9) . ?
C27 C28 1.452(12) . ?
C28 C29 1.395(10) . ?
C29 C30 1.418(11) . ?
C1' C15' 1.413(7) . ?
C1' C2' 1.414(7) . ?
C1' C6' 1.453(7) . ?
C2' C17' 1.415(7) . ?
C2' C3' 1.451(7) . ?
C3' C4' 1.417(7) . ?
C3' C20' 1.418(7) . ?
C4' C7' 1.389(10) . ?
C4' C5' 1.462(10) . ?
C5' C10' 1.386(10) . ?
C5' C6' 1.423(7) . ?
C6' C12' 1.419(7) . ?
C7' C21' 1.374(11) . ?
C7' C8' 1.41(2) . ?
C8' C22' 1.50(3) . ?
C8' C9' 1.59(4) . ?
C9' C24' 1.26(5) . ?
C9' C10' 1.45(4) . ?
C10' C11' 1.385(10) . ?
C11' C12' 1.382(10) . ?
C11' C26' 1.41(2) . ?
C12' C13' 1.455(10) . ?
C13' C28' 1.39(3) . ?
C13' C14' 1.451(10) . ?
C14' C15' 1.443(10) . ?
C14' C30' 1.46(3) . ?
C15' C16' 1.375(10) . ?
C16' C17' 1.381(10) . ?
C16' C23' 1.48(3) 2_666 ?
C17' C18' 1.447(10) . ?
C18' C19' 1.447(10) . ?
C18' C25' 1.47(3) 2_666 ?
C19' C27' 1.38(3) 2_666 ?
C19' C20' 1.443(10) . ?
C20' C21' 1.374(11) . ?
C21' C29' 1.52(4) 2_666 ?
C22' C30' 1.38(3) 2_666 ?
C22' C23' 1.45(3) . ?
C23' C24' 1.42(2) . ?
C24' C25' 1.40(3) . ?
C25' C26' 1.44(3) . ?
C26' C27' 1.46(3) . ?
C27' C28' 1.39(3) . ?
C28' C29' 1.41(3) . ?
C29' C30' 1.46(3) . ?
C31 C32 1.538(6) . ?
C32 C33 1.341(7) . ?
C32 C37 1.415(7) . ?
C33 C34 1.386(8) . ?
C34 C35 1.401(10) . ?
C35 C36 1.374(9) . ?
C36 C37 1.361(7) . ?
C38 C39 1.507(5) . ?
C39 C44 1.385(6) . ?
C39 C40 1.389(6) . ?
C40 C41 1.373(7) . ?
C41 C42 1.361(8) . ?
C42 C43 1.390(8) . ?
C43 C44 1.369(7) . ?
C45 C46 1.506(5) . ?
C46 C51 1.368(6) . ?
C46 C47 1.382(5) . ?
C47 C48 1.383(6) . ?
C48 C49 1.358(8) . ?
C49 C50 1.357(9) . ?
C50 C51 1.372(7) . ?
C52 C53 1.508(7) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C52' C53' 1.486(7) . ?
C53' C54' 1.3900 . ?
C53' C58' 1.3900 . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
C56' C57' 1.3900 . ?
C57' C58' 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 C2 129.41(15) . . ?
O4 Cu1 C1' 136.1(4) . . ?
O4 Cu1 C1 108.03(19) . . ?
C2 Cu1 C1 40.22(19) . . ?
O4 Cu1 O1 98.83(12) . . ?
C2 Cu1 O1 106.12(16) . . ?
C1' Cu1 O1 118.1(4) . . ?
C1 Cu1 O1 146.01(17) . . ?
O4 Cu1 C6' 95.8(3) . . ?
C1' Cu1 C6' 40.7(3) . . ?
O1 Cu1 C6' 138.5(4) . . ?
O4 Cu1 O1 96.19(10) . 2_656 ?
O1 Cu1 O1 79.43(10) . 2_656 ?
O4 Cu1 Cu2 74.96(8) . . ?
C2 Cu1 Cu2 67.40(15) . . ?
C1' Cu1 Cu2 88.3(4) . . ?
C1 Cu1 Cu2 87.38(15) . . ?
O1 Cu1 Cu2 79.74(6) . . ?
C6' Cu1 Cu2 67.0(3) . . ?
O1 Cu1 Cu2 155.76(7) 2_656 . ?
O2 Cu2 C3 103.60(16) . . ?
O2 Cu2 C4 144.38(16) . . ?
C3 Cu2 C4 41.05(18) . . ?
O2 Cu2 O3 105.49(12) . . ?
C3 Cu2 O3 133.77(15) . . ?
C4 Cu2 O3 105.47(15) . . ?
O2 Cu2 C4' 113.9(4) . . ?
O3 Cu2 C4' 137.2(4) . . ?
O2 Cu2 C5' 136.2(4) . . ?
O3 Cu2 C5' 97.5(3) . . ?
C4' Cu2 C5' 41.5(3) . . ?
O2 Cu2 O6 96.96(10) . 2_657 ?
O3 Cu2 O6 79.64(9) . 2_657 ?
O2 Cu2 Cu1 77.83(8) . . ?
C3 Cu2 Cu1 69.10(15) . . ?
C4 Cu2 Cu1 88.98(15) . . ?
O3 Cu2 Cu1 82.89(6) . . ?
C4' Cu2 Cu1 89.3(4) . . ?
C5' Cu2 Cu1 68.6(4) . . ?
O6 Cu2 Cu1 159.72(7) 2_657 . ?
O8 Cu3 O7 167.86(12) . 2_657 ?
O8 Cu3 O5 90.20(13) . . ?
O7 Cu3 O5 91.24(13) 2_657 . ?
O8 Cu3 O6 88.24(12) . 2_657 ?
O7 Cu3 O6 87.90(11) 2_657 2_657 ?
O5 Cu3 O6 168.22(9) . 2_657 ?
O8 Cu3 O3 95.79(10) . . ?
O7 Cu3 O3 95.03(10) 2_657 . ?
O5 Cu3 O3 110.18(10) . . ?
O6 Cu3 O3 81.59(9) 2_657 . ?
O8 Cu3 Cu3 84.15(9) . 2_657 ?
O7 Cu3 Cu3 83.97(8) 2_657 2_657 ?
O5 Cu3 Cu3 84.87(7) . 2_657 ?
O6 Cu3 Cu3 83.36(6) 2_657 2_657 ?
O3 Cu3 Cu3 164.95(7) . 2_657 ?
C31 O1 Cu1 123.2(2) . . ?
C31 O1 Cu1 135.3(2) . 2_656 ?
Cu1 O1 Cu1 100.58(10) . 2_656 ?
C31 O2 Cu2 132.5(2) . . ?
C45 O4 Cu1 133.9(2) . . ?
C45 O3 Cu2 121.7(2) . . ?
C45 O3 Cu3 137.3(2) . . ?
Cu2 O3 Cu3 99.69(10) . . ?
C52 O5 Cu3 124.1(3) . . ?
C52' O5 Cu3 123.3(4) . . ?
C52 O6 Cu3 121.0(3) . 2_657 ?
C52 O6 Cu2 139.0(3) . 2_657 ?
Cu3 O6 Cu2 98.60(9) 2_657 2_657 ?
C38 O7 Cu3 122.3(3) . 2_657 ?
C38 O8 Cu3 122.5(2) . . ?
C2 C1 C6 120.0(6) . . ?
C2 C1 C7 117.8(5) . . ?
C6 C1 C7 106.7(6) . . ?
C2 C1 Cu1 69.3(2) . . ?
C6 C1 Cu1 115.2(5) . . ?
C7 C1 Cu1 124.7(4) . . ?
C1 C2 C8 121.2(6) . . ?
C1 C2 C3 119.2(4) . . ?
C8 C2 C3 106.2(5) . . ?
C1 C2 Cu1 70.5(3) . . ?
C8 C2 Cu1 125.1(4) . . ?
C3 C2 Cu1 111.8(3) . . ?
C4 C3 C10 121.3(5) . . ?
C4 C3 C2 118.7(4) . . ?
C10 C3 C2 106.6(4) . . ?
C4 C3 Cu2 70.6(2) . . ?
C10 C3 Cu2 124.8(4) . . ?
C2 C3 Cu2 111.7(3) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 C13 117.4(5) . . ?
C5 C4 C13 106.6(5) . . ?
C3 C4 Cu2 68.4(2) . . ?
C5 C4 Cu2 116.1(4) . . ?
C13 C4 Cu2 124.1(3) . . ?
C6 C5 C15 121.3(6) . . ?
C6 C5 C4 119.2(6) . . ?
C15 C5 C4 108.5(6) . . ?
C5 C6 C18 118.6(7) . . ?
C5 C6 C1 121.5(7) . . ?
C18 C6 C1 109.0(7) . . ?
C20 C7 C19 120.1(6) . . ?
C20 C7 C1 120.5(6) . . ?
C19 C7 C1 108.0(6) . . ?
C21 C8 C9 119.5(7) . . ?
C21 C8 C2 119.9(7) . . ?
C9 C8 C2 109.5(6) . . ?
C24 C9 C8 120.9(7) . . ?
C24 C9 C10 119.8(7) . . ?
C8 C9 C10 108.5(5) . . ?
C11 C10 C9 119.4(6) . . ?
C11 C10 C3 119.9(6) . . ?
C9 C10 C3 109.2(6) . . ?
C10 C11 C26 120.3(8) . . ?
C10 C11 C12 118.2(8) . . ?
C26 C11 C12 109.4(9) . . ?
C13 C12 C11 122.3(7) . . ?
C13 C12 C28 119.9(6) . . ?
C11 C12 C28 106.2(7) . . ?
C12 C13 C14 120.1(7) . . ?
C12 C13 C4 120.8(5) . . ?
C14 C13 C4 107.9(6) . . ?
C30 C14 C13 121.1(9) . . ?
C30 C14 C15 118.0(10) . . ?
C13 C14 C15 109.4(8) . . ?
C16 C15 C5 119.7(7) . . ?
C16 C15 C14 121.4(8) . . ?
C5 C15 C14 107.6(7) . . ?
C15 C16 C17 120.0(8) . . ?
C18 C17 C16 119.5(8) . . ?
C17 C18 C6 120.9(7) . . ?
C17 C18 C19 120.4(7) . . ?
C6 C18 C19 107.1(6) . . ?
C27 C19 C7 120.8(8) 2_666 . ?
C27 C19 C18 118.8(8) 2_666 . ?
C7 C19 C18 109.1(6) . . ?
C7 C20 C21 121.9(6) . . ?
C29 C20 C21 105.8(6) 2_666 . ?
C8 C21 C22 120.7(8) . . ?
C8 C21 C20 118.7(6) . . ?
C22 C21 C20 108.8(8) . . ?
C23 C22 C21 119.5(7) . . ?
C22 C23 C24 120.7(8) . . ?
C16 C23 C24 107.1(7) 2_666 . ?
C9 C24 C25 120.4(9) . . ?
C9 C24 C23 118.6(9) . . ?
C25 C24 C23 109.2(6) . . ?
C26 C25 C24 120.7(8) . . ?
C25 C26 C11 119.4(8) . . ?
C25 C26 C27 120.8(6) . . ?
C11 C26 C27 108.1(7) . . ?
C19 C27 C26 120.8(8) 2_666 . ?
C19 C27 C28 119.5(8) 2_666 . ?
C26 C27 C28 108.1(6) . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 C12 119.6(7) . . ?
C27 C28 C12 108.2(6) . . ?
C28 C29 C30 119.1(7) . . ?
C14 C30 C29 120.1(8) . . ?
C15' C1' C2' 105.1(12) . . ?
C15' C1' C6' 119.7(13) . . ?
C2' C1' C6' 118.2(13) . . ?
C15' C1' Cu1 126.7(11) . . ?
C2' C1' Cu1 113.4(13) . . ?
C6' C1' Cu1 71.7(7) . . ?
C1' C2' C17' 110.9(13) . . ?
C1' C2' C3' 121.1(15) . . ?
C17' C2' C3' 118.3(17) . . ?
C4' C3' C20' 108.9(12) . . ?
C4' C3' C2' 121.5(15) . . ?
C20' C3' C2' 119.9(16) . . ?
C7' C4' C3' 106.8(12) . . ?
C7' C4' C5' 121.5(13) . . ?
C3' C4' C5' 117.3(14) . . ?
C7' C4' Cu2 124.8(11) . . ?
C3' C4' Cu2 113.8(12) . . ?
C5' C4' Cu2 69.3(7) . . ?
C10' C5' C6' 107.9(11) . . ?
C10' C5' C4' 117.5(13) . . ?
C6' C5' C4' 121.3(12) . . ?
C10' C5' Cu2 124.8(12) . . ?
C6' C5' Cu2 112.6(10) . . ?
C4' C5' Cu2 69.2(7) . . ?
C12' C6' C5' 105.2(11) . . ?
C12' C6' C1' 121.8(13) . . ?
C5' C6' C1' 120.5(12) . . ?
C12' C6' Cu1 127.0(12) . . ?
C5' C6' Cu1 111.8(9) . . ?
C1' C6' Cu1 67.6(7) . . ?
C21' C7' C4' 107.5(15) . . ?
C21' C7' C8' 120(2) . . ?
C4' C7' C8' 119.7(15) . . ?
C7' C8' C22' 121.8(15) . . ?
C7' C8' C9' 124(2) . . ?
C22' C8' C9' 101.2(18) . . ?
C24' C9' C10' 131(3) . . ?
C24' C9' C8' 110(2) . . ?
C10' C9' C8' 107(3) . . ?
C11' C10' C5' 109.9(13) . . ?
C11' C10' C9' 111(2) . . ?
C5' C10' C9' 130(2) . . ?
C12' C11' C10' 106.8(13) . . ?
C12' C11' C26' 119.0(17) . . ?
C10' C11' C26' 122.6(17) . . ?
C11' C12' C6' 110.1(13) . . ?
C11' C12' C13' 118.8(16) . . ?
C6' C12' C13' 118.5(16) . . ?
C28' C13' C14' 109.5(15) . . ?
C28' C13' C12' 121.7(17) . . ?
C14' C13' C12' 119.6(18) . . ?
C15' C14' C13' 120.5(16) . . ?
C15' C14' C30' 118.6(14) . . ?
C13' C14' C30' 107.9(14) . . ?
C16' C15' C1' 107.7(14) . . ?
C16' C15' C14' 120.7(16) . . ?
C1' C15' C14' 119.7(15) . . ?
C15' C16' C17' 112.4(17) . . ?
C16' C17' C2' 103.8(15) . . ?
C16' C17' C18' 122.3(19) . . ?
C2' C17' C18' 121.2(18) . . ?
C19' C18' C17' 122(2) . . ?
C27' C19' C20' 122(2) 2_666 . ?
C27' C19' C18' 108.7(17) 2_666 . ?
C20' C19' C18' 116(2) . . ?
C21' C20' C3' 104.7(15) . . ?
C21' C20' C19' 119(2) . . ?
C3' C20' C19' 123.4(17) . . ?
C7' C21' C20' 112.0(18) . . ?
C30' C22' C23' 124(2) 2_666 . ?
C30' C22' C8' 116.9(19) 2_666 . ?
C23' C22' C8' 106.8(15) . . ?
C24' C23' C22' 109.0(15) . . ?
C9' C24' C25' 117(2) . . ?
C9' C24' C23' 113.0(19) . . ?
C25' C24' C23' 118.7(18) . . ?
C24' C25' C26' 120(2) . . ?
C11' C26' C25' 118(2) . . ?
C11' C26' C27' 122(2) . . ?
C25' C26' C27' 108.4(18) . . ?
C19' C27' C28' 122(2) 2_666 . ?
C19' C27' C26' 108.8(18) 2_666 . ?
C28' C27' C26' 117(3) . . ?
C27' C28' C13' 120.7(18) . . ?
C27' C28' C29' 118.0(19) . . ?
C13' C28' C29' 107.4(16) . . ?
C28' C29' C30' 110.9(19) . . ?
C22' C30' C29' 124(2) 2_666 . ?
C22' C30' C14' 119.3(18) 2_666 . ?
C29' C30' C14' 104.2(17) . . ?
O2 C31 O1 126.6(3) . . ?
O2 C31 C32 113.2(3) . . ?
O1 C31 C32 120.1(3) . . ?
C33 C32 C37 115.6(5) . . ?
C33 C32 C31 123.9(5) . . ?
C37 C32 C31 120.4(4) . . ?
C32 C33 F1 117.0(5) . . ?
C32 C33 C34 122.8(6) . . ?
F1 C33 C34 120.1(5) . . ?
F2 C34 C33 119.8(7) . . ?
F2 C34 C35 118.6(5) . . ?
C33 C34 C35 121.4(5) . . ?
F3 C35 C36 122.2(7) . . ?
F3 C35 C34 121.8(6) . . ?
C36 C35 C34 115.9(5) . . ?
F4 C36 C37 120.7(5) . . ?
F4 C36 C35 117.5(5) . . ?
C37 C36 C35 121.8(6) . . ?
F5 C37 C36 118.6(4) . . ?
F5 C37 C32 118.9(3) . . ?
C36 C37 C32 122.4(4) . . ?
O8 C38 O7 126.9(4) . . ?
O8 C38 C39 116.4(3) . . ?
O7 C38 C39 116.6(3) . . ?
C44 C39 C40 116.6(4) . . ?
C44 C39 C38 122.1(4) . . ?
C40 C39 C38 121.4(4) . . ?
F11 C40 C41 116.6(4) . . ?
F11 C40 C39 121.6(4) . . ?
C41 C40 C39 121.8(5) . . ?
F12 C41 C42 119.9(5) . . ?
F12 C41 C40 120.2(5) . . ?
C42 C41 C40 119.8(5) . . ?
F13 C42 C41 120.0(5) . . ?
F13 C42 C43 119.6(6) . . ?
C41 C42 C43 120.4(5) . . ?
F14 C43 C44 121.2(5) . . ?
F14 C43 C42 120.2(5) . . ?
C44 C43 C42 118.6(5) . . ?
F15 C44 C43 116.1(4) . . ?
F15 C44 C39 121.1(4) . . ?
C43 C44 C39 122.7(4) . . ?
O4 C45 O3 126.2(3) . . ?
O4 C45 C46 116.5(3) . . ?
O3 C45 C46 117.3(3) . . ?
C51 C46 C47 116.6(4) . . ?
C51 C46 C45 120.4(3) . . ?
C47 C46 C45 123.0(3) . . ?
F10 C47 C48 119.0(4) . . ?
F10 C47 C46 120.0(4) . . ?
C48 C47 C46 121.1(4) . . ?
F9 C48 C49 119.8(5) . . ?
F9 C48 C47 120.0(5) . . ?
C49 C48 C47 120.2(4) . . ?
F8 C49 C50 120.2(6) . . ?
F8 C49 C48 119.8(6) . . ?
C50 C49 C48 120.0(5) . . ?
F7 C50 C49 119.6(5) . . ?
F7 C50 C51 121.0(6) . . ?
C49 C50 C51 119.4(5) . . ?
F6 C51 C46 119.1(4) . . ?
F6 C51 C50 118.0(4) . . ?
C46 C51 C50 122.8(4) . . ?
O5 C52 O6 125.6(6) . . ?
O5 C52 C53 116.3(4) . . ?
O6 C52 C53 118.0(4) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C52 122.4(3) . . ?
C58 C53 C52 117.6(3) . . ?
F16 C54 C53 121.2(4) . . ?
F16 C54 C55 118.8(4) . . ?
C53 C54 C55 120.0 . . ?
F17 C55 C54 121.7(5) . . ?
F17 C55 C56 118.2(5) . . ?
C54 C55 C56 120.0 . . ?
F18 C56 C57 119.8(5) . . ?
F18 C56 C55 120.2(5) . . ?
C57 C56 C55 120.0 . . ?
F19 C57 C56 119.6(4) . . ?
F19 C57 C58 120.4(4) . . ?
C56 C57 C58 120.0 . . ?
F20 C58 C57 118.1(3) . . ?
F20 C58 C53 121.9(3) . . ?
C57 C58 C53 120.0 . . ?
O5 C52' O6 126.1(6) . . ?
O5 C52' C53' 124.5(4) . . ?
O6 C52' C53' 109.4(4) . . ?
C54' C53' C58' 120.0 . . ?
C54' C53' C52' 120.3(3) . . ?
C58' C53' C52' 119.7(3) . . ?
F16' C54' C53' 120.1(4) . . ?
F16' C54' C55' 118.9(4) . . ?
C53' C54' C55' 120.0 . . ?
F17' C55' C54' 120.3(4) . . ?
F17' C55' C56' 119.7(4) . . ?
C54' C55' C56' 120.0 . . ?
F18' C56' C57' 120.0(5) . . ?
F18' C56' C55' 120.0(5) . . ?
C57' C56' C55' 120.0 . . ?
F19' C57' C56' 119.8(5) . . ?
F19' C57' C58' 120.2(5) . . ?
C56' C57' C58' 120.0 . . ?
F20' C58' C57' 118.5(4) . . ?
F20' C58' C53' 121.5(4) . . ?
C57' C58' C53' 120.0 . . ?

_refine_diff_density_max         1.662
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.084


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
