# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_d18736
_database_code_depnum_ccdc_archive 'CCDC 1840045'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;Department of Chemistry, National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2018-04-27 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 Cu6 F12 O28'
_chemical_formula_sum            'C38 H28 Cu6 F12 O28'
_chemical_formula_weight         1541.84

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   7.1011(2)
_cell_length_b                   29.2707(9)
_cell_length_c                   12.1221(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8380(10)
_cell_angle_gamma                90.00
_cell_volume                     2501.71(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      25.07

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50821
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.06
_reflns_number_total             4436
_reflns_number_gt                3780
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0257P)²+8.5901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4436
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6906(5) 0.92956(11) 0.3971(3) 0.0118(7) Uani 1 1 d . . .
C2 C 0.5792(5) 0.88852(11) 0.4271(3) 0.0128(7) Uani 1 1 d . . .
C3 C 0.3927(5) 0.89121(12) 0.4530(3) 0.0137(7) Uani 1 1 d . . .
C4 C 0.2820(5) 0.93491(11) 0.4347(3) 0.0121(7) Uani 1 1 d . . .
C5 C 0.3037(5) 0.85262(11) 0.4896(3) 0.0134(7) Uani 1 1 d . . .
H5 H 0.1790 0.8552 0.5099 0.016 Uiso 1 1 calc R . .
C6 C 0.3945(5) 0.81036(11) 0.4969(3) 0.0138(7) Uani 1 1 d . . .
C7 C 0.5791(5) 0.80780(12) 0.4689(3) 0.0190(8) Uani 1 1 d . . .
H7 H 0.6439 0.7793 0.4736 0.023 Uiso 1 1 calc R . .
C8 C 0.6687(5) 0.84628(12) 0.4345(3) 0.0198(8) Uani 1 1 d . . .
H8 H 0.7943 0.8438 0.4156 0.024 Uiso 1 1 calc R . .
C9 C 0.3036(5) 0.76677(11) 0.5395(3) 0.0130(7) Uani 1 1 d . . .
C10 C 0.3645(6) 0.76468(12) 0.6659(3) 0.0207(8) Uani 1 1 d . . .
C11 C 0.0866(5) 0.76878(12) 0.5190(3) 0.0188(8) Uani 1 1 d . . .
C12 C 0.3583(5) 0.72321(11) 0.4801(3) 0.0135(7) Uani 1 1 d . . .
C13 C 0.3878(5) 0.68106(12) 0.5320(3) 0.0149(7) Uani 1 1 d . . .
H13 H 0.3917 0.6792 0.6105 0.018 Uiso 1 1 calc R . .
C14 C 0.4118(5) 0.64174(12) 0.4714(3) 0.0145(7) Uani 1 1 d . . .
C15 C 0.4401(5) 0.59651(12) 0.5291(3) 0.0152(7) Uani 1 1 d . . .
C16 C 0.4048(5) 0.64404(12) 0.3550(3) 0.0154(7) Uani 1 1 d . . .
C17 C 0.3721(5) 0.68589(12) 0.3041(3) 0.0169(8) Uani 1 1 d . . .
H17 H 0.3628 0.6877 0.2254 0.020 Uiso 1 1 calc R . .
C18 C 0.3524(5) 0.72518(12) 0.3649(3) 0.0161(8) Uani 1 1 d . . .
H18 H 0.3348 0.7537 0.3279 0.019 Uiso 1 1 calc R . .
C19 C 0.4221(5) 0.60310(12) 0.2810(3) 0.0143(7) Uani 1 1 d . . .
Cu1 Cu 0.93851(6) 0.960404(14) 0.22663(3) 0.01277(11) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.01568(15) Uani 1 2 d S . .
Cu3 Cu 0.23799(6) 0.522562(14) 0.18592(4) 0.01377(11) Uani 1 1 d . . .
Cu4 Cu 0.5000 0.5000 0.0000 0.00999(14) Uani 1 2 d S . .
F1 F 0.5459(3) 0.75206(8) 0.68536(19) 0.0293(6) Uani 1 1 d . . .
F2 F 0.3483(4) 0.80507(8) 0.71499(19) 0.0341(6) Uani 1 1 d . . .
F3 F 0.2626(4) 0.73501(8) 0.71832(18) 0.0294(6) Uani 1 1 d . . .
F4 F 0.0123(3) 0.80020(8) 0.58109(19) 0.0267(5) Uani 1 1 d . . .
F5 F 0.0049(3) 0.72908(8) 0.5398(2) 0.0341(6) Uani 1 1 d . . .
F6 F 0.0271(3) 0.77921(8) 0.41307(18) 0.0262(5) Uani 1 1 d . . .
O1 O 0.7576(4) 0.92654(8) 0.3049(2) 0.0197(6) Uani 1 1 d . . .
O2 O 0.7143(4) 0.96174(8) 0.4646(2) 0.0167(5) Uani 1 1 d . . .
O3 O 0.3322(4) 0.96045(8) 0.3601(2) 0.0166(5) Uani 1 1 d . . .
O4 O 0.1496(3) 0.94209(8) 0.4926(2) 0.0156(5) Uani 1 1 d . . .
O5 O 0.4785(4) 0.56418(9) 0.4680(2) 0.0238(6) Uani 1 1 d . . .
O6 O 0.4194(4) 0.59454(8) 0.6303(2) 0.0207(6) Uani 1 1 d . . .
O7 O 0.2648(4) 0.58317(8) 0.2489(2) 0.0175(5) Uani 1 1 d . . .
O8 O 0.5780(4) 0.59360(9) 0.2500(2) 0.0212(6) Uani 1 1 d . . .
O9 O 1.1346(3) 0.98652(8) 0.14785(19) 0.0142(5) Uani 1 1 d . . .
O10 O -0.0408(4) 0.53169(9) 0.1754(2) 0.0222(6) Uani 1 1 d . . .
O11 O 0.5024(3) 0.51024(8) 0.16078(19) 0.0113(5) Uani 1 1 d . . .
O12 O 0.9314(5) 0.59280(12) 0.3811(3) 0.0393(8) Uani 1 1 d . . .
O13 O 0.4489(4) 0.92833(11) 0.1064(3) 0.0356(7) Uani 1 1 d . . .
O14 O 0.7125(4) 0.99908(9) 0.1057(2) 0.0249(6) Uani 1 1 d . . .
H10A H -0.1225 0.5132 0.1279 0.030 Uiso 1 1 d R . .
H10B H -0.0666 0.5591 0.1779 0.030 Uiso 1 1 d R . .
H12A H 0.8362 0.6061 0.3326 0.030 Uiso 1 1 d R . .
H12B H 1.0331 0.5967 0.3447 0.030 Uiso 1 1 d R . .
H13A H 0.4580 0.9134 0.0401 0.030 Uiso 1 1 d R . .
H13B H 0.5219 0.9100 0.1622 0.030 Uiso 1 1 d R . .
H14A H 0.6639 1.0271 0.1241 0.030 Uiso 1 1 d R . .
H14B H 0.6150 0.9805 0.1031 0.030 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.245(4) . ?
C1 O1 1.269(4) . ?
C1 C2 1.506(5) . ?
C2 C8 1.388(5) . ?
C2 C3 1.399(5) . ?
C3 C5 1.392(5) . ?
C3 C4 1.504(5) . ?
C4 O4 1.256(4) . ?
C4 O3 1.257(4) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(5) . ?
C6 C9 1.546(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.532(5) . ?
C9 C12 1.537(5) . ?
C9 C10 1.543(5) . ?
C10 F1 1.334(5) . ?
C10 F2 1.335(4) . ?
C10 F3 1.338(4) . ?
C11 F5 1.336(4) . ?
C11 F4 1.336(4) . ?
C11 F6 1.339(4) . ?
C12 C13 1.389(5) . ?
C12 C18 1.393(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.407(5) . ?
C14 C15 1.499(5) . ?
C15 O5 1.251(4) . ?
C15 O6 1.255(4) . ?
C16 C17 1.379(5) . ?
C16 C19 1.511(5) . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O8 1.242(4) . ?
C19 O7 1.279(4) . ?
Cu1 O9 1.937(2) . ?
Cu1 O1 1.955(2) . ?
Cu1 O6 1.982(2) 4_675 ?
Cu1 O11 2.007(2) 2_655 ?
Cu1 O14 2.333(3) . ?
Cu1 Cu3 3.0218(6) 2_655 ?
Cu2 O5 1.920(2) . ?
Cu2 O5 1.920(2) 3_666 ?
Cu2 O9 1.968(2) 4_576 ?
Cu2 O9 1.968(2) 2_645 ?
Cu3 O7 1.932(2) . ?
Cu3 O3 1.949(2) 2_545 ?
Cu3 O11 1.971(2) . ?
Cu3 O10 1.987(3) . ?
Cu3 O9 2.358(2) 2_645 ?
Cu3 Cu1 3.0218(6) 2_645 ?
Cu4 O11 1.970(2) . ?
Cu4 O11 1.970(2) 3_665 ?
Cu4 O4 2.008(2) 4_675 ?
Cu4 O4 2.008(2) 2_545 ?
Cu4 O2 2.312(2) 2_645 ?
Cu4 O2 2.312(2) 4_575 ?
O2 Cu4 2.312(2) 2_655 ?
O3 Cu3 1.949(2) 2 ?
O4 Cu4 2.008(2) 2 ?
O6 Cu1 1.982(2) 4_576 ?
O9 Cu2 1.968(2) 2_655 ?
O9 Cu3 2.358(2) 2_655 ?
O10 H10A 0.9396 . ?
O10 H10B 0.8229 . ?
O11 Cu1 2.007(2) 2_645 ?
O12 H12A 0.9270 . ?
O12 H12B 0.8974 . ?
O13 H13A 0.9251 . ?
O13 H13B 0.9651 . ?
O14 H14A 0.9257 . ?
O14 H14B 0.8790 . ?

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
O2 C1 O1 126.5(3) . . ?
O2 C1 C2 118.6(3) . . ?
O1 C1 C2 114.8(3) . . ?
C8 C2 C3 118.3(3) . . ?
C8 C2 C1 118.4(3) . . ?
C3 C2 C1 123.2(3) . . ?
C5 C3 C2 120.2(3) . . ?
C5 C3 C4 119.2(3) . . ?
C2 C3 C4 120.4(3) . . ?
O4 C4 O3 126.7(3) . . ?
O4 C4 C3 118.2(3) . . ?
O3 C4 C3 115.1(3) . . ?
C3 C5 C6 121.1(3) . . ?
C3 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 C9 123.1(3) . . ?
C7 C6 C9 118.6(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C2 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C11 C9 C12 105.2(3) . . ?
C11 C9 C10 108.6(3) . . ?
C12 C9 C10 112.1(3) . . ?
C11 C9 C6 111.5(3) . . ?
C12 C9 C6 112.9(3) . . ?
C10 C9 C6 106.6(3) . . ?
F1 C10 F2 107.4(3) . . ?
F1 C10 F3 107.6(3) . . ?
F2 C10 F3 106.4(3) . . ?
F1 C10 C9 109.7(3) . . ?
F2 C10 C9 112.3(3) . . ?
F3 C10 C9 113.2(3) . . ?
F5 C11 F4 106.4(3) . . ?
F5 C11 F6 106.6(3) . . ?
F4 C11 F6 106.4(3) . . ?
F5 C11 C9 112.8(3) . . ?
F4 C11 C9 113.1(3) . . ?
F6 C11 C9 111.1(3) . . ?
C13 C12 C18 118.4(3) . . ?
C13 C12 C9 123.9(3) . . ?
C18 C12 C9 117.1(3) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C16 119.9(3) . . ?
C13 C14 C15 120.3(3) . . ?
C16 C14 C15 119.8(3) . . ?
O5 C15 O6 127.1(3) . . ?
O5 C15 C14 114.8(3) . . ?
O6 C15 C14 118.2(3) . . ?
C17 C16 C14 118.4(3) . . ?
C17 C16 C19 117.4(3) . . ?
C14 C16 C19 124.2(3) . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C12 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C12 C18 H18 119.8 . . ?
O8 C19 O7 125.7(3) . . ?
O8 C19 C16 119.7(3) . . ?
O7 C19 C16 114.4(3) . . ?
O9 Cu1 O1 172.62(11) . . ?
O9 Cu1 O6 91.87(10) . 4_675 ?
O1 Cu1 O6 82.63(10) . 4_675 ?
O9 Cu1 O11 86.79(9) . 2_655 ?
O1 Cu1 O11 97.73(10) . 2_655 ?
O6 Cu1 O11 169.72(11) 4_675 2_655 ?
O9 Cu1 O14 88.84(10) . . ?
O1 Cu1 O14 96.22(11) . . ?
O6 Cu1 O14 91.72(11) 4_675 . ?
O11 Cu1 O14 98.45(10) 2_655 . ?
O9 Cu1 Cu3 51.26(7) . 2_655 ?
O1 Cu1 Cu3 130.60(8) . 2_655 ?
O6 Cu1 Cu3 133.70(8) 4_675 2_655 ?
O11 Cu1 Cu3 40.13(7) 2_655 2_655 ?
O14 Cu1 Cu3 111.43(7) . 2_655 ?
O5 Cu2 O5 180.000(1) . 3_666 ?
O5 Cu2 O9 90.34(10) . 4_576 ?
O5 Cu2 O9 89.66(10) 3_666 4_576 ?
O5 Cu2 O9 89.66(10) . 2_645 ?
O5 Cu2 O9 90.34(10) 3_666 2_645 ?
O9 Cu2 O9 180.000(1) 4_576 2_645 ?
O7 Cu3 O3 168.40(11) . 2_545 ?
O7 Cu3 O11 100.26(10) . . ?
O3 Cu3 O11 90.06(10) 2_545 . ?
O7 Cu3 O10 87.28(11) . . ?
O3 Cu3 O10 83.57(10) 2_545 . ?
O11 Cu3 O10 167.17(10) . . ?
O7 Cu3 O9 93.63(10) . 2_645 ?
O3 Cu3 O9 83.47(10) 2_545 2_645 ?
O11 Cu3 O9 76.97(9) . 2_645 ?
O10 Cu3 O9 113.16(10) . 2_645 ?
O7 Cu3 Cu1 112.28(8) . 2_645 ?
O3 Cu3 Cu1 72.34(8) 2_545 2_645 ?
O11 Cu3 Cu1 41.03(7) . 2_645 ?
O10 Cu3 Cu1 144.45(8) . 2_645 ?
O9 Cu3 Cu1 39.86(6) 2_645 2_645 ?
O11 Cu4 O11 180.00(13) . 3_665 ?
O11 Cu4 O4 88.49(9) . 4_675 ?
O11 Cu4 O4 91.51(9) 3_665 4_675 ?
O11 Cu4 O4 91.51(9) . 2_545 ?
O11 Cu4 O4 88.49(9) 3_665 2_545 ?
O4 Cu4 O4 180.0 4_675 2_545 ?
O11 Cu4 O2 89.19(9) . 2_645 ?
O11 Cu4 O2 90.81(9) 3_665 2_645 ?
O4 Cu4 O2 87.71(9) 4_675 2_645 ?
O4 Cu4 O2 92.29(9) 2_545 2_645 ?
O11 Cu4 O2 90.81(9) . 4_575 ?
O11 Cu4 O2 89.19(9) 3_665 4_575 ?
O4 Cu4 O2 92.29(9) 4_675 4_575 ?
O4 Cu4 O2 87.71(9) 2_545 4_575 ?
O2 Cu4 O2 180.0 2_645 4_575 ?
C1 O1 Cu1 136.8(2) . . ?
C1 O2 Cu4 122.3(2) . 2_655 ?
C4 O3 Cu3 132.5(2) . 2 ?
C4 O4 Cu4 127.0(2) . 2 ?
C15 O5 Cu2 129.7(2) . . ?
C15 O6 Cu1 127.3(2) . 4_576 ?
C19 O7 Cu3 125.5(2) . . ?
Cu1 O9 Cu2 103.21(11) . 2_655 ?
Cu1 O9 Cu3 88.88(9) . 2_655 ?
Cu2 O9 Cu3 141.63(12) 2_655 2_655 ?
Cu3 O10 H10A 120.0 . . ?
Cu3 O10 H10B 110.7 . . ?
H10A O10 H10B 117.4 . . ?
Cu4 O11 Cu3 106.53(11) . . ?
Cu4 O11 Cu1 122.59(11) . 2_645 ?
Cu3 O11 Cu1 98.84(10) . 2_645 ?
H12A O12 H12B 101.8 . . ?
H13A O13 H13B 104.9 . . ?
Cu1 O14 H14A 121.8 . . ?
Cu1 O14 H14B 101.6 . . ?
H14A O14 H14B 104.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_d21637a
_database_code_depnum_ccdc_archive 'CCDC 1955564'
loop_
_audit_author_name
_audit_author_address
Kuo
;National Taiwan Normal University 
Taiwan
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H16 F6 O11'
_chemical_formula_sum            'C19 H16 F6 O11'
_chemical_formula_weight         534.32

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_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                   39.860(4)
_cell_length_b                   17.4023(18)
_cell_length_c                   13.4692(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.218(3)
_cell_angle_gamma                90.00
_cell_volume                     9194.8(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7390
_cell_measurement_theta_min      2.647
_cell_measurement_theta_max      21.887

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_T_max  0.9969
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60896
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.04
_reflns_number_total             8095
_reflns_number_gt                4308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8095
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1557
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43699(11) 0.5005(2) -0.3022(3) 0.0384(10) Uani 1 1 d . . .
C2 C 0.40687(10) 0.5148(2) -0.2516(3) 0.0351(9) Uani 1 1 d . . .
C3 C 0.40391(9) 0.4875(2) -0.1562(2) 0.0310(9) Uani 1 1 d . . .
C4 C 0.42903(11) 0.4322(2) -0.1039(3) 0.0376(10) Uani 1 1 d . . .
C5 C 0.37640(10) 0.5110(2) -0.1129(3) 0.0346(9) Uani 1 1 d . . .
H5 H 0.3749 0.4938 -0.0469 0.042 Uiso 1 1 calc R . .
C6 C 0.35108(9) 0.5590(2) -0.1632(3) 0.0314(9) Uani 1 1 d . . .
C7 C 0.35418(10) 0.5843(2) -0.2596(3) 0.0382(10) Uani 1 1 d . . .
H7 H 0.3370 0.6163 -0.2965 0.046 Uiso 1 1 calc R . .
C8 C 0.38202(10) 0.5633(2) -0.3019(3) 0.0404(10) Uani 1 1 d . . .
H8 H 0.3841 0.5824 -0.3666 0.049 Uiso 1 1 calc R . .
C9 C 0.32034(9) 0.5782(2) -0.1113(2) 0.0323(9) Uani 1 1 d . . .
C10 C 0.30085(11) 0.5018(2) -0.1055(3) 0.0378(10) Uani 1 1 d . . .
C11 C 0.29562(10) 0.6348(2) -0.1752(3) 0.0372(10) Uani 1 1 d . . .
C12 C 0.33100(10) 0.6142(2) -0.0058(2) 0.0321(9) Uani 1 1 d . . .
C13 C 0.36184(10) 0.6529(2) 0.0199(3) 0.0333(9) Uani 1 1 d . . .
H13 H 0.3768 0.6564 -0.0277 0.040 Uiso 1 1 calc R . .
C14 C 0.37110(10) 0.6865(2) 0.1149(2) 0.0344(10) Uani 1 1 d . . .
C15 C 0.40437(11) 0.7269(2) 0.1451(3) 0.0391(10) Uani 1 1 d . . .
C16 C 0.34889(10) 0.6828(2) 0.1840(2) 0.0341(9) Uani 1 1 d . . .
C17 C 0.35621(10) 0.7159(2) 0.2878(3) 0.0378(10) Uani 1 1 d . . .
C18 C 0.31778(11) 0.6463(2) 0.1570(3) 0.0408(10) Uani 1 1 d . . .
H18 H 0.3023 0.6448 0.2031 0.049 Uiso 1 1 calc R . .
C19 C 0.30908(10) 0.6121(2) 0.0634(3) 0.0366(10) Uani 1 1 d . . .
H19 H 0.2877 0.5867 0.0462 0.044 Uiso 1 1 calc R . .
C20 C 0.35854(11) 0.7877(2) 0.5551(3) 0.0392(10) Uani 1 1 d . . .
C21 C 0.35165(11) 0.8207(2) 0.6517(3) 0.0372(10) Uani 1 1 d . . .
C22 C 0.37171(10) 0.8109(2) 0.7464(2) 0.0329(9) Uani 1 1 d . . .
C23 C 0.40488(10) 0.7700(2) 0.7541(3) 0.0382(10) Uani 1 1 d . . .
C24 C 0.36152(10) 0.8425(2) 0.8313(3) 0.0328(9) Uani 1 1 d . . .
H24 H 0.3752 0.8346 0.8959 0.039 Uiso 1 1 calc R . .
C25 C 0.33167(10) 0.8853(2) 0.8232(2) 0.0336(9) Uani 1 1 d . . .
C26 C 0.31211(11) 0.8956(2) 0.7270(3) 0.0422(10) Uani 1 1 d . . .
H26 H 0.2919 0.9256 0.7194 0.051 Uiso 1 1 calc R . .
C27 C 0.32172(11) 0.8631(2) 0.6436(3) 0.0457(11) Uani 1 1 d . . .
H27 H 0.3077 0.8696 0.5794 0.055 Uiso 1 1 calc R . .
C28 C 0.31994(9) 0.9165(2) 0.9180(2) 0.0309(9) Uani 1 1 d . . .
C29 C 0.29707(11) 0.8528(2) 0.9513(3) 0.0415(10) Uani 1 1 d . . .
C30 C 0.29766(11) 0.9896(2) 0.8962(3) 0.0436(11) Uani 1 1 d . . .
C31 C 0.34985(10) 0.9368(2) 1.0021(3) 0.0317(9) Uani 1 1 d . . .
C32 C 0.37500(10) 0.9854(2) 0.9792(3) 0.0353(9) Uani 1 1 d . . .
H32 H 0.3734 1.0031 0.9118 0.042 Uiso 1 1 calc R . .
C33 C 0.40246(10) 1.0091(2) 1.0514(2) 0.0317(9) Uani 1 1 d . . .
C34 C 0.42827(11) 1.0646(2) 1.0262(3) 0.0403(10) Uani 1 1 d . . .
C35 C 0.40561(10) 0.9815(2) 1.1503(2) 0.0339(9) Uani 1 1 d . . .
C36 C 0.43552(11) 0.9965(2) 1.2324(3) 0.0387(10) Uani 1 1 d . . .
C37 C 0.38090(10) 0.9330(2) 1.1743(3) 0.0405(10) Uani 1 1 d . . .
H37 H 0.3829 0.9141 1.2413 0.049 Uiso 1 1 calc R . .
C38 C 0.35327(10) 0.9115(2) 1.1024(3) 0.0389(10) Uani 1 1 d . . .
H38 H 0.3363 0.8790 1.1212 0.047 Uiso 1 1 calc R . .
F1 F 0.29829(6) 0.46095(13) -0.19050(16) 0.0527(7) Uani 1 1 d . . .
F2 F 0.31678(6) 0.45692(13) -0.03085(17) 0.0504(6) Uani 1 1 d . . .
F3 F 0.26888(6) 0.51039(13) -0.08969(16) 0.0499(6) Uani 1 1 d . . .
F4 F 0.27048(6) 0.65754(13) -0.12908(16) 0.0465(6) Uani 1 1 d . . .
F5 F 0.31173(6) 0.69821(12) -0.19553(14) 0.0429(6) Uani 1 1 d . . .
F6 F 0.28069(6) 0.60434(13) -0.26382(15) 0.0486(6) Uani 1 1 d . . .
F7 F 0.27252(6) 0.82951(13) 0.87545(16) 0.0494(6) Uani 1 1 d . . .
F8 F 0.31522(6) 0.79088(12) 0.98411(15) 0.0440(6) Uani 1 1 d . . .
F9 F 0.28075(6) 0.87619(14) 1.02566(16) 0.0527(6) Uani 1 1 d . . .
F10 F 0.29255(6) 1.02292(14) 0.98174(17) 0.0592(7) Uani 1 1 d . . .
F11 F 0.31253(6) 1.04138(13) 0.84578(18) 0.0554(7) Uani 1 1 d . . .
F12 F 0.26643(6) 0.97668(14) 0.84265(17) 0.0540(6) Uani 1 1 d . . .
O1 O 0.43220(7) 0.44315(16) -0.36670(19) 0.0453(7) Uani 1 1 d . . .
H1 H 0.4497 0.4373 -0.3926 0.068 Uiso 1 1 calc R . .
O2 O 0.46165(8) 0.54180(18) -0.2908(2) 0.0522(8) Uani 1 1 d . . .
O3 O 0.45269(8) 0.40767(18) -0.1410(2) 0.0562(8) Uani 1 1 d . . .
O4 O 0.42387(7) 0.41201(15) -0.01331(17) 0.0437(7) Uani 1 1 d . . .
H4 H 0.4389 0.3805 0.0121 0.066 Uiso 1 1 calc R . .
O5 O 0.41886(8) 0.74638(18) 0.06892(19) 0.0581(9) Uani 1 1 d . . .
H5A H 0.4374 0.7687 0.0904 0.087 Uiso 1 1 calc R . .
O6 O 0.41578(8) 0.74194(18) 0.23160(19) 0.0577(9) Uani 1 1 d . . .
O7 O 0.36272(8) 0.67235(16) 0.36088(19) 0.0581(9) Uani 1 1 d . . .
O8 O 0.35189(8) 0.78913(16) 0.29432(18) 0.0535(8) Uani 1 1 d . . .
H8A H 0.3566 0.8027 0.3551 0.080 Uiso 1 1 calc R . .
O9 O 0.36027(9) 0.83167(17) 0.48478(19) 0.0607(9) Uani 1 1 d . . .
O10 O 0.35926(8) 0.71389(17) 0.54796(18) 0.0543(8) Uani 1 1 d . . .
H10 H 0.3632 0.7016 0.4908 0.081 Uiso 1 1 calc R . .
O11 O 0.41924(8) 0.76350(18) 0.6826(2) 0.0582(9) Uani 1 1 d . . .
O12 O 0.41637(8) 0.74110(18) 0.84347(18) 0.0600(9) Uani 1 1 d . . .
H12 H 0.4352 0.7195 0.8431 0.090 Uiso 1 1 calc R . .
O13 O 0.42268(7) 1.08582(17) 0.93056(18) 0.0444(8) Uani 1 1 d . . .
H13A H 0.4368(11) 1.115(3) 0.9214(10) 0.067 Uiso 1 1 calc R . .
O14 O 0.45211(8) 1.08775(18) 1.0876(2) 0.0575(9) Uani 1 1 d . . .
O15 O 0.46019(8) 0.95503(18) 1.24665(19) 0.0531(8) Uani 1 1 d . . .
O16 O 0.43075(7) 1.05416(16) 1.29160(18) 0.0476(7) Uani 1 1 d . . .
H16 H 0.4483 1.0601 1.3359 0.071 Uiso 1 1 calc R . .
O17 O 0.48320(7) 0.43217(16) -0.47290(19) 0.0519(8) Uani 1 1 d . . .
O18 O 0.46233(7) 0.29573(15) 0.06551(18) 0.0442(7) Uani 1 1 d . . .
O19 O 0.47169(7) 0.84247(16) 0.11358(18) 0.0451(7) Uani 1 1 d . . .
O20 O 0.47136(7) 0.65510(16) 0.85398(18) 0.0452(7) Uani 1 1 d . . .
O21 O 0.46112(7) 1.20372(16) 0.89382(18) 0.0441(7) Uani 1 1 d . . .
O22 O 0.48197(7) 1.06763(18) 1.45006(19) 0.0612(9) Uani 1 1 d . . .
H17A H 0.4886 0.3904 -0.4240 0.073 Uiso 1 1 d R . .
H17B H 0.4859 0.4764 -0.4353 0.073 Uiso 1 1 d R . .
H18A H 0.4483 0.2679 0.1077 0.073 Uiso 1 1 d R . .
H18B H 0.4594 0.2690 0.0007 0.073 Uiso 1 1 d R . .
H19A H 0.4690 0.8803 0.1648 0.073 Uiso 1 1 d R . .
H19B H 0.4490 0.8294 0.0787 0.073 Uiso 1 1 d R . .
H20A H 0.4681 0.6260 0.9149 0.073 Uiso 1 1 d R . .
H20B H 0.4689 0.6184 0.7984 0.073 Uiso 1 1 d R . .
H21A H 0.4454 1.1904 0.8392 0.073 Uiso 1 1 d R . .
H21B H 0.4822 1.1854 0.8811 0.073 Uiso 1 1 d R . .
H22A H 0.4982 1.0990 1.4338 0.073 Uiso 1 1 d R . .
H22B H 0.4730 1.0921 1.5014 0.073 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.206(5) . ?
C1 O1 1.314(4) . ?
C1 C2 1.503(5) . ?
C2 C8 1.383(5) . ?
C2 C3 1.395(5) . ?
C3 C5 1.392(5) . ?
C3 C4 1.475(5) . ?
C4 O3 1.219(4) . ?
C4 O4 1.320(4) . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 C9 1.551(5) . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C11 1.543(5) . ?
C9 C12 1.543(5) . ?
C9 C10 1.549(5) . ?
C10 F3 1.337(4) . ?
C10 F1 1.336(4) . ?
C10 F2 1.340(4) . ?
C11 F5 1.330(4) . ?
C11 F4 1.329(4) . ?
C11 F6 1.345(4) . ?
C12 C19 1.387(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.395(5) . ?
C14 C15 1.493(6) . ?
C15 O6 1.201(4) . ?
C15 O5 1.309(4) . ?
C16 C18 1.383(6) . ?
C16 C17 1.493(5) . ?
C17 O7 1.233(4) . ?
C17 O8 1.291(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 O9 1.229(4) . ?
C20 O10 1.290(5) . ?
C20 C21 1.491(5) . ?
C21 C27 1.390(6) . ?
C21 C22 1.390(5) . ?
C22 C24 1.393(5) . ?
C22 C23 1.489(5) . ?
C23 O11 1.210(4) . ?
C23 O12 1.310(4) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(5) . ?
C25 C28 1.535(5) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C31 1.533(5) . ?
C28 C30 1.548(6) . ?
C28 C29 1.552(5) . ?
C29 F8 1.329(4) . ?
C29 F7 1.345(4) . ?
C29 F9 1.350(4) . ?
C30 F11 1.330(5) . ?
C30 F10 1.338(4) . ?
C30 F12 1.342(4) . ?
C31 C32 1.388(5) . ?
C31 C38 1.404(5) . ?
C32 C33 1.392(5) . ?
C32 H32 0.9500 . ?
C33 C35 1.401(5) . ?
C33 C34 1.493(5) . ?
C34 O14 1.213(5) . ?
C34 O13 1.320(4) . ?
C35 C37 1.378(5) . ?
C35 C36 1.498(5) . ?
C36 O15 1.207(5) . ?
C36 O16 1.316(5) . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1 H1 0.8400 . ?
O4 H4 0.8400 . ?
O5 H5A 0.8400 . ?
O8 H8A 0.8400 . ?
O10 H10 0.8400 . ?
O12 H12 0.8400 . ?
O13 H13A 0.7835 . ?
O16 H16 0.8400 . ?
O17 H17A 0.9793 . ?
O17 H17B 0.9174 . ?
O18 H18A 0.9910 . ?
O18 H18B 0.9780 . ?
O19 H19A 0.9738 . ?
O19 H19B 0.9702 . ?
O20 H20A 0.9924 . ?
O20 H20B 0.9755 . ?
O21 H21A 0.9081 . ?
O21 H21B 0.9422 . ?
O22 H22A 0.9014 . ?
O22 H22B 0.9364 . ?

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
O2 C1 O1 123.8(4) . . ?
O2 C1 C2 122.8(4) . . ?
O1 C1 C2 113.1(3) . . ?
C8 C2 C3 119.3(3) . . ?
C8 C2 C1 116.1(3) . . ?
C3 C2 C1 124.5(3) . . ?
C2 C3 C5 119.2(3) . . ?
C2 C3 C4 120.1(3) . . ?
C5 C3 C4 120.7(3) . . ?
O3 C4 O4 123.0(4) . . ?
O3 C4 C3 122.8(3) . . ?
O4 C4 C3 114.2(3) . . ?
C6 C5 C3 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C3 C5 H5 119.0 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 C9 118.2(3) . . ?
C7 C6 C9 123.9(3) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C2 C8 C7 121.1(3) . . ?
C2 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C11 C9 C12 107.4(3) . . ?
C11 C9 C10 107.4(3) . . ?
C12 C9 C10 111.2(3) . . ?
C11 C9 C6 111.3(3) . . ?
C12 C9 C6 113.1(3) . . ?
C10 C9 C6 106.3(3) . . ?
F3 C10 F1 105.4(3) . . ?
F3 C10 F2 106.5(3) . . ?
F1 C10 F2 106.7(3) . . ?
F3 C10 C9 114.4(3) . . ?
F1 C10 C9 112.1(3) . . ?
F2 C10 C9 111.2(3) . . ?
F5 C11 F4 106.3(3) . . ?
F5 C11 F6 107.3(3) . . ?
F4 C11 F6 106.3(3) . . ?
F5 C11 C9 111.2(3) . . ?
F4 C11 C9 113.0(3) . . ?
F6 C11 C9 112.5(3) . . ?
C19 C12 C13 118.7(3) . . ?
C19 C12 C9 120.3(3) . . ?
C13 C12 C9 120.8(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C16 C14 C13 119.8(4) . . ?
C16 C14 C15 118.6(3) . . ?
C13 C14 C15 121.7(3) . . ?
O6 C15 O5 124.1(4) . . ?
O6 C15 C14 122.2(3) . . ?
O5 C15 C14 113.7(3) . . ?
C18 C16 C14 119.4(3) . . ?
C18 C16 C17 116.1(3) . . ?
C14 C16 C17 124.4(4) . . ?
O7 C17 O8 124.4(3) . . ?
O7 C17 C16 119.2(3) . . ?
O8 C17 C16 116.0(3) . . ?
C19 C18 C16 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C16 C18 H18 119.8 . . ?
C18 C19 C12 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C12 C19 H19 119.5 . . ?
O9 C20 O10 123.8(3) . . ?
O9 C20 C21 118.5(4) . . ?
O10 C20 C21 117.3(3) . . ?
C27 C21 C22 118.9(3) . . ?
C27 C21 C20 115.1(3) . . ?
C22 C21 C20 126.0(4) . . ?
C21 C22 C24 120.0(4) . . ?
C21 C22 C23 118.8(3) . . ?
C24 C22 C23 121.1(3) . . ?
O11 C23 O12 123.9(4) . . ?
O11 C23 C22 121.9(4) . . ?
O12 C23 C22 114.2(3) . . ?
C25 C24 C22 121.1(3) . . ?
C25 C24 H24 119.5 . . ?
C22 C24 H24 119.5 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C28 120.4(3) . . ?
C26 C25 C28 121.5(3) . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C21 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C21 C27 H27 119.5 . . ?
C31 C28 C25 112.6(3) . . ?
C31 C28 C30 107.2(3) . . ?
C25 C28 C30 112.5(3) . . ?
C31 C28 C29 111.8(3) . . ?
C25 C28 C29 105.6(3) . . ?
C30 C28 C29 107.2(3) . . ?
F8 C29 F7 106.8(3) . . ?
F8 C29 F9 107.6(3) . . ?
F7 C29 F9 105.8(3) . . ?
F8 C29 C28 111.3(3) . . ?
F7 C29 C28 112.4(3) . . ?
F9 C29 C28 112.6(3) . . ?
F11 C30 F10 107.2(3) . . ?
F11 C30 F12 107.1(3) . . ?
F10 C30 F12 105.5(3) . . ?
F11 C30 C28 111.2(3) . . ?
F10 C30 C28 111.3(3) . . ?
F12 C30 C28 114.3(3) . . ?
C32 C31 C38 117.0(3) . . ?
C32 C31 C28 118.3(3) . . ?
C38 C31 C28 124.7(3) . . ?
C31 C32 C33 122.4(3) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C35 119.3(3) . . ?
C32 C33 C34 121.4(3) . . ?
C35 C33 C34 119.3(3) . . ?
O14 C34 O13 123.3(4) . . ?
O14 C34 C33 123.2(3) . . ?
O13 C34 C33 113.5(4) . . ?
C37 C35 C33 119.1(3) . . ?
C37 C35 C36 116.3(3) . . ?
C33 C35 C36 124.5(3) . . ?
O15 C36 O16 124.1(4) . . ?
O15 C36 C35 122.2(4) . . ?
O16 C36 C35 113.5(4) . . ?
C35 C37 C38 121.0(3) . . ?
C35 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C31 121.3(4) . . ?
C37 C38 H38 119.4 . . ?
C31 C38 H38 119.4 . . ?
C1 O1 H1 109.5 . . ?
C4 O4 H4 109.5 . . ?
C15 O5 H5A 109.5 . . ?
C17 O8 H8A 109.5 . . ?
C20 O10 H10 109.5 . . ?
C23 O12 H12 109.5 . . ?
C34 O13 H13A 109.5 . . ?
C36 O16 H16 109.5 . . ?
H17A O17 H17B 105.2 . . ?
H18A O18 H18B 106.9 . . ?
H19A O19 H19B 106.9 . . ?
H20A O20 H20B 107.0 . . ?
H21A O21 H21B 106.0 . . ?
H22A O22 H22B 106.8 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.074

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.250 0.000 160.7 21.6
2 0.750 0.750 0.000 160.7 21.6
3 0.500 0.685 0.250 33.4 4.7
4 1.000 0.185 0.250 33.4 4.7
5 0.000 0.682 0.250 32.9 6.4
6 0.500 0.182 0.250 32.9 6.4
7 0.250 0.750 0.500 160.7 21.6
8 0.750 0.250 0.500 160.7 21.6
9 0.500 0.315 0.750 33.4 4.7
10 1.000 0.815 0.750 33.4 4.7
11 0.000 0.318 0.750 32.9 6.4
12 0.500 0.818 0.750 32.9 6.4
_platon_squeeze_details          
;
;
