#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012048
loop_
_publ_author_name
'Baxter, Christopher W.'
'Higgs, Timothy C.'
'Jones, Anita C.'
'Parsons, Simon'
'Bailey, Philip J.'
'Tasker, Peter A.'
_publ_section_title
;
 Luminescent high nuclearity Cu(i)-alkynyl clusters,
 [Cu16(hfac)8(3,3-dimethyl-1-butynyl)8] and
 [Cu20(hfac)8(3-phenyl-1-propynyl)12]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4395
_journal_paper_doi               10.1039/b207106c
_journal_year                    2002
_chemical_formula_moiety         '[Cu20(hfac)8(PhCH2CC)16]'
_chemical_formula_sum            'C148 H92 Cu20 F48 O16'
_chemical_formula_weight         4309.02
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.149(4)
_cell_length_b                   22.902(4)
_cell_length_c                   27.428(4)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     15332(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            76769
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8480
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2163
_refine_ls_number_reflns         27227
_refine_ls_number_restraints     3708
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                16883
_reflns_number_total             27227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207106c.txt
_cod_data_source_block           cbcu07
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7012048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27041(3) 0.49334(3) 0.21181(3) 0.03857(17) Uani 1 1 d . . .
Cu2 Cu 0.19911(3) 0.33291(3) 0.27361(3) 0.03705(17) Uani 1 1 d . . .
Cu3 Cu 0.10608(3) 0.43391(3) 0.27412(3) 0.04011(18) Uani 1 1 d . . .
Cu4 Cu 0.25235(3) 0.18637(3) 0.24090(3) 0.03790(17) Uani 1 1 d . . .
Cu5 Cu 0.25557(3) 0.48390(3) 0.31966(3) 0.03784(17) Uani 1 1 d . . .
Cu6 Cu 0.26975(3) 0.65192(3) 0.18996(3) 0.04337(18) Uani 1 1 d . . .
Cu7 Cu 0.41153(3) 0.43745(3) 0.23897(3) 0.03992(18) Uani 1 1 d . . .
Cu8 Cu 0.33629(3) 0.42900(3) 0.29345(3) 0.04129(18) Uani 1 1 d . . .
Cu9 Cu 0.08245(3) 0.31161(3) 0.21385(3) 0.03984(18) Uani 1 1 d . . .
Cu10 Cu 0.20400(3) 0.27615(3) 0.19276(3) 0.03450(16) Uani 1 1 d . . .
Cu11 Cu 0.18320(3) 0.44281(4) 0.22836(3) 0.04373(19) Uani 1 1 d . . .
Cu12 Cu 0.31256(3) 0.33617(3) 0.23265(3) 0.03687(17) Uani 1 1 d . . .
Cu13 Cu 0.26378(3) 0.57351(3) 0.27157(3) 0.04122(18) Uani 1 1 d . . .
Cu14 Cu 0.42731(3) 0.30648(3) 0.28604(3) 0.04016(18) Uani 1 1 d . . .
Cu15 Cu 0.30577(3) 0.26554(3) 0.30342(3) 0.03718(17) Uani 1 1 d . . .
Cu16 Cu 0.25098(3) 0.64887(3) 0.34194(3) 0.04579(19) Uani 1 1 d . . .
Cu17 Cu 0.31619(3) 0.10001(3) 0.30670(3) 0.04214(18) Uani 1 1 d . . .
Cu18 Cu 0.21527(3) 0.39311(3) 0.15746(3) 0.04278(19) Uani 1 1 d . . .
Cu19 Cu 0.17744(3) 0.11119(3) 0.16704(3) 0.04439(19) Uani 1 1 d . . .
Cu20 Cu 0.29901(3) 0.36488(3) 0.35551(3) 0.04409(19) Uani 1 1 d . . .
O1 O 0.35872(15) 0.03580(18) 0.35371(15) 0.0452(10) Uani 1 1 d . . .
C2 C 0.3364(2) -0.0058(3) 0.3664(2) 0.0411(14) Uani 1 1 d . . .
C3 C 0.2812(2) -0.0187(3) 0.3461(2) 0.0483(16) Uani 1 1 d . . .
H3A H 0.2704 -0.0523 0.3593 0.058 Uiso 1 1 calc R . .
C4 C 0.2409(2) 0.0156(3) 0.3071(2) 0.0458(15) Uani 1 1 d . . .
O2 O 0.24559(14) 0.06194(19) 0.28568(15) 0.0466(10) Uani 1 1 d . . .
C1 C 0.3772(2) -0.0441(2) 0.4112(2) 0.0535(17) Uani 1 1 d D . .
F1 F 0.41322(17) -0.06669(19) 0.39673(16) 0.0863(14) Uani 1 1 d D . .
F2 F 0.40540(15) -0.01256(17) 0.45535(14) 0.0742(12) Uani 1 1 d D . .
F3 F 0.35471(15) -0.08692(17) 0.42623(15) 0.0698(11) Uani 1 1 d D . .
C5 C 0.1816(3) -0.0067(3) 0.2844(2) 0.072(2) Uani 1 1 d D . .
F4 F 0.17165(16) -0.0378(2) 0.31910(16) 0.1055(18) Uani 1 1 d D . .
F5 F 0.14634(17) 0.0366(2) 0.2694(2) 0.1080(18) Uani 1 1 d D . .
F6 F 0.17072(17) -0.0386(2) 0.24098(17) 0.1032(17) Uani 1 1 d D . .
O3 O 0.24695(15) 0.08221(19) 0.17135(16) 0.0481(10) Uani 1 1 d . . .
C7 C 0.2521(2) 0.0312(3) 0.1578(2) 0.0478(16) Uani 1 1 d . . .
C8 C 0.2131(3) -0.0119(3) 0.1362(2) 0.0525(17) Uani 1 1 d . . .
H8A H 0.2240 -0.0491 0.1292 0.063 Uiso 1 1 calc R . .
C9 C 0.1578(3) -0.0031(3) 0.1241(2) 0.0481(16) Uani 1 1 d . A .
O4 O 0.13620(16) 0.04156(19) 0.13215(17) 0.0526(11) Uani 1 1 d . . .
C6 C 0.3104(3) 0.0192(3) 0.1658(3) 0.075(2) Uani 1 1 d D . .
F7 F 0.34522(17) 0.0262(2) 0.21741(19) 0.1060(17) Uani 1 1 d D . .
F8 F 0.31738(16) -0.0340(2) 0.1516(2) 0.1066(18) Uani 1 1 d D . .
F9 F 0.32525(17) 0.0560(2) 0.1377(2) 0.1108(18) Uani 1 1 d D . .
C10 C 0.1182(3) -0.0524(3) 0.0963(3) 0.069(2) Uani 1 1 d D . .
F10 F 0.0675(5) -0.0412(11) 0.0868(7) 0.090(3) Uani 0.293(13) 1 d PD A 1
F11 F 0.1340(10) -0.0946(8) 0.1321(8) 0.171(6) Uani 0.293(13) 1 d PD A 1
F12 F 0.1163(10) -0.0722(11) 0.0510(6) 0.106(3) Uani 0.293(13) 1 d PD A 1
F10A F 0.1358(4) -0.0862(4) 0.0681(3) 0.090(3) Uani 0.707(13) 1 d PD A 2
F11A F 0.0695(3) -0.0345(4) 0.0636(6) 0.171(6) Uani 0.707(13) 1 d PD A 2
F12A F 0.1131(4) -0.0887(4) 0.1298(3) 0.106(3) Uani 0.707(13) 1 d PD A 2
O5 O 0.50659(15) 0.2936(2) 0.32037(16) 0.0531(11) Uani 1 1 d . . .
C12 C 0.5335(2) 0.2829(3) 0.2939(3) 0.0516(17) Uani 1 1 d . B .
C13 C 0.5144(2) 0.2781(3) 0.2382(2) 0.0475(16) Uani 1 1 d . . .
H13A H 0.5400 0.2701 0.2241 0.057 Uiso 1 1 calc R . .
C14 C 0.4603(2) 0.2843(3) 0.2024(2) 0.0422(14) Uani 1 1 d . . .
O6 O 0.41955(14) 0.29493(18) 0.21186(15) 0.0446(10) Uani 1 1 d . . .
C11 C 0.5944(2) 0.2747(3) 0.3301(2) 0.068(2) Uani 1 1 d D . .
F13 F 0.6235(2) 0.2643(6) 0.3047(3) 0.138(4) Uani 0.770(9) 1 d PD B 1
F14 F 0.6033(2) 0.2306(3) 0.3642(3) 0.0816(19) Uani 0.770(9) 1 d PD B 1
F15 F 0.6148(2) 0.3202(3) 0.3620(4) 0.108(3) Uani 0.770(9) 1 d PD B 1
F13A F 0.6097(8) 0.2643(16) 0.3809(5) 0.138(4) Uani 0.230(9) 1 d PD B 2
F14A F 0.6215(7) 0.3198(7) 0.3244(11) 0.0816(19) Uani 0.230(9) 1 d PD B 2
F15A F 0.6115(9) 0.2326(9) 0.3088(11) 0.108(3) Uani 0.230(9) 1 d PD B 2
C15 C 0.4435(2) 0.2767(2) 0.1416(2) 0.0511(16) Uani 1 1 d D . .
F16 F 0.48560(13) 0.26696(18) 0.13048(14) 0.0653(11) Uani 1 1 d D . .
F17 F 0.41787(13) 0.32370(16) 0.11377(13) 0.0579(10) Uani 1 1 d D . .
F18 F 0.40964(14) 0.23207(16) 0.12188(13) 0.0600(10) Uani 1 1 d D . .
O7 O 0.46373(15) 0.42982(18) 0.20853(15) 0.0451(10) Uani 1 1 d . . .
C17 C 0.5144(2) 0.4309(3) 0.2367(3) 0.0455(15) Uani 1 1 d . . .
C18 C 0.5426(2) 0.4376(3) 0.2927(2) 0.0508(17) Uani 1 1 d . . .
H18A H 0.5815 0.4367 0.3089 0.061 Uiso 1 1 calc R . .
C19 C 0.5168(2) 0.4455(3) 0.3260(2) 0.0471(16) Uani 1 1 d . C .
O8 O 0.46689(16) 0.44630(18) 0.31385(15) 0.0469(10) Uani 1 1 d . . .
C16 C 0.5473(2) 0.4284(3) 0.2032(2) 0.0594(19) Uani 1 1 d D . .
F19 F 0.52427(15) 0.39255(18) 0.16199(15) 0.0723(12) Uani 1 1 d D . .
F20 F 0.59777(15) 0.4099(2) 0.23210(17) 0.0929(15) Uani 1 1 d D . .
F21 F 0.54911(17) 0.48075(19) 0.18435(17) 0.0817(13) Uani 1 1 d D . .
C20 C 0.5526(2) 0.4536(3) 0.3858(2) 0.064(2) Uani 1 1 d D . .
F22 F 0.5274(3) 0.4763(7) 0.4127(4) 0.129(4) Uani 0.657(12) 1 d PD C 1
F23 F 0.5959(3) 0.4857(5) 0.4000(3) 0.086(3) Uani 0.657(12) 1 d PD C 1
F24 F 0.5668(7) 0.4017(3) 0.4070(4) 0.156(5) Uani 0.657(12) 1 d PD C 1
F22A F 0.6046(4) 0.4519(14) 0.3961(7) 0.129(4) Uani 0.343(12) 1 d PD C 2
F23A F 0.5476(6) 0.4172(8) 0.4195(5) 0.086(3) Uani 0.343(12) 1 d PD C 2
F24A F 0.5423(12) 0.5052(6) 0.3995(6) 0.156(5) Uani 0.343(12) 1 d PD C 2
O9 O 0.08410(14) 0.28307(18) 0.28197(15) 0.0446(10) Uani 1 1 d . . .
C22 C 0.0407(2) 0.2697(3) 0.2857(2) 0.0463(16) Uani 1 1 d . . .
C23 C -0.0126(2) 0.2704(3) 0.2469(2) 0.0470(16) Uani 1 1 d . . .
H23A H -0.0405 0.2588 0.2570 0.056 Uiso 1 1 calc R . .
C24 C -0.0279(2) 0.2876(3) 0.1933(2) 0.0451(15) Uani 1 1 d . . .
O10 O 0.00220(14) 0.30539(19) 0.17279(15) 0.0496(11) Uani 1 1 d . . .
C21 C 0.0530(2) 0.2488(3) 0.3435(2) 0.0535(18) Uani 1 1 d D . .
F25 F 0.00844(13) 0.23706(18) 0.34955(14) 0.0686(12) Uani 1 1 d D . .
F26 F 0.08140(14) 0.28840(19) 0.38014(14) 0.0681(11) Uani 1 1 d D . .
F27 F 0.08258(15) 0.20007(18) 0.35492(15) 0.0757(13) Uani 1 1 d D . .
C25 C -0.0878(2) 0.2842(3) 0.1535(2) 0.0580(19) Uani 1 1 d D . .
F28 F -0.12050(15) 0.2728(3) 0.17467(16) 0.129(2) Uani 1 1 d D . .
F29 F -0.09645(17) 0.2446(3) 0.1165(2) 0.124(2) Uani 1 1 d D . .
F30 F -0.10507(16) 0.3330(2) 0.1261(2) 0.118(2) Uani 1 1 d D . .
O11 O 0.05232(16) 0.41610(19) 0.30201(15) 0.0493(11) Uani 1 1 d . . .
C27 C 0.0015(2) 0.4220(3) 0.2734(3) 0.0480(16) Uani 1 1 d . . .
C28 C -0.0255(2) 0.4416(3) 0.2210(3) 0.0500(16) Uani 1 1 d . . .
H28A H -0.0643 0.4434 0.2049 0.060 Uiso 1 1 calc R . .
C29 C 0.0014(2) 0.4591(3) 0.1902(2) 0.0422(14) Uani 1 1 d . . .
O12 O 0.05160(14) 0.45880(18) 0.20250(14) 0.0439(10) Uani 1 1 d . . .
C26 C -0.0328(2) 0.4085(3) 0.3041(2) 0.064(2) Uani 1 1 d D . .
F31 F -0.00883(15) 0.3716(2) 0.34350(17) 0.0919(16) Uani 1 1 d D . .
F32 F -0.04406(19) 0.4573(2) 0.3221(2) 0.1021(16) Uani 1 1 d D . .
F33 F -0.08036(15) 0.3844(2) 0.27166(18) 0.0903(15) Uani 1 1 d D . .
C30 C -0.0339(2) 0.4816(3) 0.1335(2) 0.0532(17) Uani 1 1 d D . .
F34 F -0.04285(17) 0.4406(2) 0.09718(15) 0.0855(13) Uani 1 1 d D . .
F35 F -0.08160(16) 0.5013(2) 0.12688(16) 0.1003(18) Uani 1 1 d D . .
F36 F -0.01033(16) 0.5242(2) 0.11955(16) 0.0905(15) Uani 1 1 d D . .
O13 O 0.24023(15) 0.71109(18) 0.38581(16) 0.0461(10) Uani 1 1 d . . .
C32 C 0.2635(2) 0.7592(3) 0.3924(2) 0.0441(15) Uani 1 1 d . . .
C33 C 0.2974(2) 0.7791(3) 0.3703(2) 0.0499(16) Uani 1 1 d . . .
H33A H 0.3101 0.8183 0.3773 0.060 Uiso 1 1 calc R . .
C34 C 0.3135(2) 0.7449(3) 0.3386(2) 0.0497(16) Uani 1 1 d . D .
O14 O 0.30235(16) 0.69295(19) 0.32445(16) 0.0499(11) Uani 1 1 d . . .
C31 C 0.2547(2) 0.7999(3) 0.4325(2) 0.0517(17) Uani 1 1 d D . .
F37 F 0.21408(13) 0.78403(17) 0.44261(14) 0.0606(10) Uani 1 1 d D . .
F38 F 0.29920(14) 0.80036(19) 0.47979(16) 0.0816(14) Uani 1 1 d D . .
F39 F 0.24512(19) 0.85419(18) 0.41470(19) 0.0933(15) Uani 1 1 d D . .
C35 C 0.3503(3) 0.7727(3) 0.3153(3) 0.090(3) Uani 1 1 d D . .
F40 F 0.3246(4) 0.7768(6) 0.2624(2) 0.142(4) Uani 0.820(9) 1 d PD D 1
F41 F 0.3944(3) 0.7417(4) 0.3277(5) 0.144(4) Uani 0.820(9) 1 d PD D 1
F42 F 0.3684(5) 0.8248(3) 0.3342(4) 0.117(3) Uani 0.820(9) 1 d PD D 1
F40A F 0.3994(8) 0.780(2) 0.3537(8) 0.142(4) Uani 0.180(9) 1 d PD D 2
F41A F 0.3297(15) 0.8235(12) 0.295(2) 0.144(4) Uani 0.180(9) 1 d PD D 2
F42A F 0.3549(19) 0.7417(14) 0.2775(16) 0.117(3) Uani 0.180(9) 1 d PD D 2
O15 O 0.26562(15) 0.71084(18) 0.13664(15) 0.0447(10) Uani 1 1 d . . .
C37 C 0.2317(2) 0.7511(3) 0.1215(2) 0.0418(14) Uani 1 1 d . . .
C38 C 0.1922(2) 0.7638(3) 0.1396(2) 0.0475(15) Uani 1 1 d . . .
H38A H 0.1692 0.7967 0.1247 0.057 Uiso 1 1 calc R . .
C39 C 0.1850(2) 0.7312(3) 0.1778(2) 0.0458(15) Uani 1 1 d . . .
O16 O 0.20930(15) 0.68521(18) 0.20170(16) 0.0455(10) Uani 1 1 d . . .
C36 C 0.2343(2) 0.7917(3) 0.0790(2) 0.0580(18) Uani 1 1 d D . .
F43 F 0.26953(16) 0.77573(19) 0.06117(16) 0.0826(13) Uani 1 1 d D . .
F44 F 0.18723(16) 0.7983(3) 0.03697(18) 0.121(2) Uani 1 1 d D . .
F45 F 0.2511(2) 0.8443(2) 0.0993(2) 0.1137(18) Uani 1 1 d D . .
C40 C 0.1424(2) 0.7510(3) 0.1970(2) 0.0602(19) Uani 1 1 d D . .
F46 F 0.11048(18) 0.7079(2) 0.1965(2) 0.1111(18) Uani 1 1 d D . .
F47 F 0.16651(18) 0.7700(3) 0.24645(18) 0.130(2) Uani 1 1 d D . .
F48 F 0.11004(18) 0.7923(2) 0.16744(18) 0.0959(16) Uani 1 1 d D . .
C41 C 0.3272(2) 0.1830(2) 0.2895(2) 0.0368(13) Uani 1 1 d . . .
C42 C 0.3721(2) 0.1588(2) 0.3118(2) 0.0360(13) Uani 1 1 d . . .
C43 C 0.4314(2) 0.1460(3) 0.3347(3) 0.0603(19) Uani 1 1 d . . .
H43A H 0.4476 0.1710 0.3161 0.072 Uiso 1 1 calc R . .
H43B H 0.4360 0.1049 0.3263 0.072 Uiso 1 1 calc R . .
C44 C 0.4635(2) 0.1551(3) 0.3954(3) 0.0562(18) Uani 1 1 d . . .
C45 C 0.4412(3) 0.1464(4) 0.4305(3) 0.081(3) Uani 1 1 d . . .
H45A H 0.4039 0.1349 0.4171 0.097 Uiso 1 1 calc R . .
C46 C 0.4724(4) 0.1540(4) 0.4859(3) 0.101(3) Uani 1 1 d . . .
H46A H 0.4562 0.1478 0.5100 0.121 Uiso 1 1 calc R . .
C47 C 0.5253(4) 0.1703(4) 0.5060(4) 0.100(3) Uani 1 1 d . . .
H47A H 0.5460 0.1760 0.5439 0.120 Uiso 1 1 calc R . .
C48 C 0.5490(3) 0.1785(4) 0.4719(5) 0.097(3) Uani 1 1 d . . .
H48A H 0.5865 0.1891 0.4862 0.116 Uiso 1 1 calc R . .
C49 C 0.5179(3) 0.1715(3) 0.4158(4) 0.082(3) Uani 1 1 d . . .
H49A H 0.5343 0.1781 0.3919 0.098 Uiso 1 1 calc R . .
C50 C 0.1772(2) 0.1927(2) 0.1931(2) 0.0366(13) Uani 1 1 d . . .
C51 C 0.1296(2) 0.1748(3) 0.1687(2) 0.0394(14) Uani 1 1 d . . .
C52 C 0.0689(2) 0.1748(3) 0.1422(3) 0.0607(19) Uani 1 1 d . . .
H52A H 0.0559 0.2068 0.1578 0.073 Uiso 1 1 calc R . .
H52B H 0.0560 0.1376 0.1509 0.073 Uiso 1 1 calc R . .
C53 C 0.0429(2) 0.1820(3) 0.0809(3) 0.0535(17) Uani 1 1 d . . .
C54 C 0.0720(3) 0.1879(4) 0.0517(3) 0.081(3) Uani 1 1 d . . .
H54A H 0.1109 0.1879 0.0696 0.097 Uiso 1 1 calc R . .
C55 C 0.0454(4) 0.1939(5) -0.0040(3) 0.118(4) Uani 1 1 d . . .
H55A H 0.0665 0.1991 -0.0237 0.142 Uiso 1 1 calc R . .
C56 C -0.0098(4) 0.1926(4) -0.0311(4) 0.105(3) Uani 1 1 d . . .
H56A H -0.0275 0.1949 -0.0696 0.126 Uiso 1 1 calc R . .
C57 C -0.0394(3) 0.1879(4) -0.0025(4) 0.091(3) Uani 1 1 d . . .
H57A H -0.0783 0.1887 -0.0211 0.109 Uiso 1 1 calc R . .
C58 C -0.0141(3) 0.1819(3) 0.0535(3) 0.070(2) Uani 1 1 d . . .
H58A H -0.0355 0.1777 0.0729 0.084 Uiso 1 1 calc R . .
C59 C 0.3661(2) 0.3243(2) 0.3067(2) 0.0343(13) Uani 1 1 d . . .
C60 C 0.4099(2) 0.3205(2) 0.3479(2) 0.0361(13) Uani 1 1 d . . .
C61 C 0.4509(2) 0.3194(3) 0.4055(2) 0.0492(16) Uani 1 1 d . E .
H61A H 0.4819 0.3453 0.4102 0.059 Uiso 1 1 calc R . .
H61B H 0.4655 0.2793 0.4152 0.059 Uiso 1 1 calc R . .
C62 C 0.4276(2) 0.3386(2) 0.44337(19) 0.0478(15) Uani 1 1 d GDU . .
C63 C 0.4463(4) 0.3930(3) 0.4666(4) 0.063(3) Uani 0.630(18) 1 d PGDU E 1
H63 H 0.4730 0.4132 0.4594 0.076 Uiso 0.630(18) 1 calc PR E 1
C64 C 0.4260(5) 0.4178(4) 0.5004(5) 0.078(4) Uani 0.630(18) 1 d PGDU E 1
H64 H 0.4388 0.4550 0.5162 0.094 Uiso 0.630(18) 1 calc PR E 1
C65 C 0.3870(5) 0.3882(7) 0.5109(4) 0.079(4) Uani 0.630(18) 1 d PGDU E 1
H65 H 0.3732 0.4052 0.5340 0.095 Uiso 0.630(18) 1 calc PR E 1
C66 C 0.3683(4) 0.3338(6) 0.4877(5) 0.075(3) Uani 0.630(18) 1 d PGDU E 1
H66 H 0.3417 0.3136 0.4949 0.090 Uiso 0.630(18) 1 calc PR E 1
C67 C 0.3886(3) 0.3090(4) 0.4539(4) 0.063(3) Uani 0.630(18) 1 d PGDU E 1
H67 H 0.3759 0.2718 0.4381 0.075 Uiso 0.630(18) 1 calc PR E 1
C63A C 0.4338(10) 0.3888(7) 0.4738(9) 0.063(4) Uani 0.370(18) 1 d PDU E 2
H63A H 0.4559 0.4198 0.4713 0.076 Uiso 0.370(18) 1 calc PR E 2
C64A C 0.4082(12) 0.3945(11) 0.5077(10) 0.073(4) Uani 0.370(18) 1 d PDU E 2
H64A H 0.4141 0.4286 0.5292 0.088 Uiso 0.370(18) 1 calc PR E 2
C65A C 0.3743(10) 0.3507(13) 0.5103(9) 0.076(5) Uani 0.370(18) 1 d PDU E 2
H65A H 0.3547 0.3558 0.5314 0.091 Uiso 0.370(18) 1 calc PR E 2
C66A C 0.3693(9) 0.2992(11) 0.4816(9) 0.075(5) Uani 0.370(18) 1 d PDU E 2
H66A H 0.3487 0.2675 0.4856 0.090 Uiso 0.370(18) 1 calc PR E 2
C67A C 0.3946(9) 0.2941(8) 0.4469(9) 0.063(4) Uani 0.370(18) 1 d PDU E 2
H67A H 0.3891 0.2599 0.4256 0.075 Uiso 0.370(18) 1 calc PR E 2
C68 C 0.3324(2) 0.4340(2) 0.2222(2) 0.0354(13) Uani 1 1 d . . .
C69 C 0.3386(2) 0.4275(2) 0.1801(2) 0.0362(13) Uani 1 1 d . . .
C70 C 0.3240(2) 0.4179(3) 0.1222(2) 0.0439(15) Uani 1 1 d . . .
H70A H 0.2857 0.4040 0.1036 0.053 Uiso 1 1 calc R . .
H70B H 0.3479 0.3870 0.1189 0.053 Uiso 1 1 calc R . .
C71 C 0.3301(2) 0.4730(3) 0.0944(2) 0.0393(14) Uani 1 1 d . . .
C72 C 0.2881(2) 0.5124(3) 0.0734(2) 0.0508(16) Uani 1 1 d . . .
H72A H 0.2547 0.5050 0.0757 0.061 Uiso 1 1 calc R . .
C73 C 0.2939(3) 0.5631(3) 0.0488(3) 0.0624(19) Uani 1 1 d . . .
H73A H 0.2647 0.5904 0.0342 0.075 Uiso 1 1 calc R . .
C74 C 0.3420(3) 0.5736(3) 0.0459(3) 0.0630(19) Uani 1 1 d . . .
H74A H 0.3465 0.6086 0.0297 0.076 Uiso 1 1 calc R . .
C75 C 0.3835(3) 0.5339(3) 0.0661(2) 0.0526(17) Uani 1 1 d . . .
H75A H 0.4167 0.5412 0.0634 0.063 Uiso 1 1 calc R . .
C76 C 0.3779(2) 0.4835(3) 0.0905(2) 0.0432(15) Uani 1 1 d . . .
H76A H 0.4071 0.4561 0.1045 0.052 Uiso 1 1 calc R . .
C77 C 0.1465(2) 0.3325(2) 0.1980(2) 0.0336(13) Uani 1 1 d . . .
C78 C 0.1034(2) 0.3378(2) 0.1567(2) 0.0358(13) Uani 1 1 d . . .
C79 C 0.0622(2) 0.3478(3) 0.0994(2) 0.0488(16) Uani 1 1 d . . .
H79A H 0.0311 0.3704 0.0994 0.059 Uiso 1 1 calc R . .
H79B H 0.0479 0.3096 0.0820 0.059 Uiso 1 1 calc R . .
C80 C 0.0856(2) 0.3801(3) 0.0666(2) 0.0430(15) Uani 1 1 d . . .
C81 C 0.0690(2) 0.4367(3) 0.0498(2) 0.0487(16) Uani 1 1 d . . .
H81A H 0.0424 0.4544 0.0587 0.058 Uiso 1 1 calc R . .
C82 C 0.0903(3) 0.4682(3) 0.0201(2) 0.062(2) Uani 1 1 d . . .
H82A H 0.0783 0.5070 0.0086 0.075 Uiso 1 1 calc R . .
C83 C 0.1285(3) 0.4425(4) 0.0079(3) 0.071(2) Uani 1 1 d . . .
H83A H 0.1437 0.4638 -0.0120 0.085 Uiso 1 1 calc R . .
C84 C 0.1456(3) 0.3863(4) 0.0236(3) 0.071(2) Uani 1 1 d . . .
H84A H 0.1719 0.3688 0.0140 0.085 Uiso 1 1 calc R . .
C85 C 0.1244(2) 0.3549(3) 0.0536(2) 0.0558(18) Uani 1 1 d . . .
H85A H 0.1366 0.3162 0.0650 0.067 Uiso 1 1 calc R . .
C86 C 0.1877(2) 0.4285(2) 0.2982(2) 0.0353(13) Uani 1 1 d . . .
C87 C 0.1762(2) 0.4101(2) 0.3348(2) 0.0372(13) Uani 1 1 d . . .
C88 C 0.1817(2) 0.3874(3) 0.3873(2) 0.0446(15) Uani 1 1 d . . .
H88A H 0.2117 0.3582 0.4011 0.054 Uiso 1 1 calc R . .
H88B H 0.1473 0.3673 0.3817 0.054 Uiso 1 1 calc R . .
C89 C 0.1936(3) 0.4348(3) 0.4291(2) 0.0494(16) Uani 1 1 d . . .
C90 C 0.1522(3) 0.4566(4) 0.4401(3) 0.074(2) Uani 1 1 d . . .
H90A H 0.1159 0.4420 0.4214 0.089 Uiso 1 1 calc R . .
C91 C 0.1639(5) 0.4996(4) 0.4784(4) 0.115(4) Uani 1 1 d . . .
H91A H 0.1353 0.5141 0.4862 0.138 Uiso 1 1 calc R . .
C92 C 0.2141(6) 0.5216(5) 0.5049(4) 0.127(5) Uani 1 1 d . . .
H92A H 0.2209 0.5521 0.5305 0.153 Uiso 1 1 calc R . .
C93 C 0.2563(4) 0.4998(5) 0.4949(3) 0.106(3) Uani 1 1 d . . .
H93A H 0.2924 0.5146 0.5143 0.128 Uiso 1 1 calc R . .
C94 C 0.2456(3) 0.4560(4) 0.4563(3) 0.071(2) Uani 1 1 d . . .
H94A H 0.2743 0.4410 0.4490 0.085 Uiso 1 1 calc R . .
C95 C 0.2266(2) 0.5672(3) 0.3151(2) 0.0399(14) Uani 1 1 d . . .
C96 C 0.2012(2) 0.5850(3) 0.3403(2) 0.0459(15) Uani 1 1 d . . .
C97 C 0.1611(3) 0.5893(3) 0.3638(3) 0.063(2) Uani 1 1 d . . .
H97A H 0.1689 0.6251 0.3861 0.076 Uiso 1 1 calc R . .
H97B H 0.1664 0.5555 0.3881 0.076 Uiso 1 1 calc R . .
C98 C 0.1024(3) 0.5906(3) 0.3221(3) 0.0580(19) Uani 1 1 d . . .
C99 C 0.0608(3) 0.5738(3) 0.3375(4) 0.086(3) Uani 1 1 d . . .
H99A H 0.0700 0.5609 0.3734 0.103 Uiso 1 1 calc R . .
C100 C 0.0060(4) 0.5766(4) 0.2990(5) 0.104(4) Uani 1 1 d . . .
H10A H -0.0221 0.5642 0.3085 0.124 Uiso 1 1 calc R . .
C101 C -0.0074(4) 0.5968(5) 0.2481(5) 0.118(4) Uani 1 1 d . . .
H10B H -0.0449 0.6002 0.2229 0.142 Uiso 1 1 calc R . .
C102 C 0.0314(3) 0.6118(4) 0.2333(4) 0.096(3) Uani 1 1 d . . .
H10C H 0.0216 0.6246 0.1973 0.115 Uiso 1 1 calc R . .
C103 C 0.0861(3) 0.6090(3) 0.2703(3) 0.069(2) Uani 1 1 d . . .
H10D H 0.1132 0.6203 0.2590 0.083 Uiso 1 1 calc R . .
C104 C 0.3013(2) 0.5772(2) 0.2280(2) 0.0389(14) Uani 1 1 d . . .
C105 C 0.3293(2) 0.5945(2) 0.2057(2) 0.0390(14) Uani 1 1 d . . .
C106 C 0.3736(2) 0.5972(3) 0.1886(2) 0.0454(15) Uani 1 1 d . . .
H10F H 0.3676 0.6316 0.1648 0.054 Uiso 1 1 calc R . .
H10G H 0.3717 0.5619 0.1670 0.054 Uiso 1 1 calc R . .
C107 C 0.4304(2) 0.6011(3) 0.2350(2) 0.0408(14) Uani 1 1 d . . .
C108 C 0.4749(2) 0.5844(3) 0.2268(3) 0.0518(17) Uani 1 1 d . . .
H10H H 0.4692 0.5704 0.1921 0.062 Uiso 1 1 calc R . .
C109 C 0.5271(3) 0.5877(3) 0.2674(3) 0.063(2) Uani 1 1 d . . .
H10I H 0.5572 0.5751 0.2611 0.076 Uiso 1 1 calc R . .
C110 C 0.5360(3) 0.6092(3) 0.3171(3) 0.0607(19) Uani 1 1 d . . .
H11A H 0.5723 0.6128 0.3450 0.073 Uiso 1 1 calc R . .
C111 C 0.4927(3) 0.6254(3) 0.3264(3) 0.0601(19) Uani 1 1 d . . .
H11B H 0.4988 0.6392 0.3612 0.072 Uiso 1 1 calc R . .
C112 C 0.4403(2) 0.6220(3) 0.2858(2) 0.0512(17) Uani 1 1 d . . .
H11C H 0.4104 0.6341 0.2927 0.061 Uiso 1 1 calc R . .
C113 C 0.2485(2) 0.3207(3) 0.1593(2) 0.0361(13) Uani 1 1 d . . .
C114 C 0.2691(2) 0.2726(3) 0.1623(2) 0.0359(13) Uani 1 1 d . . .
C115 C 0.2909(2) 0.2216(3) 0.1444(2) 0.0416(14) Uani 1 1 d . . .
H11D H 0.2821 0.1848 0.1579 0.050 Uiso 1 1 calc R . .
H11E H 0.3312 0.2246 0.1585 0.050 Uiso 1 1 calc R . .
C116 C 0.2639(2) 0.2223(3) 0.0831(2) 0.0377(14) Uani 1 1 d . . .
C117 C 0.2792(2) 0.2638(3) 0.0561(2) 0.0465(15) Uani 1 1 d . . .
H11F H 0.3094 0.2887 0.0759 0.056 Uiso 1 1 calc R . .
C118 C 0.2512(2) 0.2697(3) 0.0007(2) 0.0521(17) Uani 1 1 d . . .
H11G H 0.2624 0.2981 -0.0176 0.063 Uiso 1 1 calc R . .
C119 C 0.2071(3) 0.2344(3) -0.0279(2) 0.0563(18) Uani 1 1 d . . .
H11H H 0.1870 0.2390 -0.0660 0.068 Uiso 1 1 calc R . .
C120 C 0.1921(3) 0.1928(3) -0.0016(3) 0.0596(19) Uani 1 1 d . . .
H12A H 0.1618 0.1681 -0.0216 0.072 Uiso 1 1 calc R . .
C121 C 0.2206(2) 0.1861(3) 0.0540(2) 0.0497(16) Uani 1 1 d . . .
H12B H 0.2102 0.1566 0.0720 0.060 Uiso 1 1 calc R . .
C122 C 0.1898(2) 0.4684(3) 0.1609(2) 0.0399(14) Uani 1 1 d . . .
C123 C 0.1649(2) 0.5117(3) 0.1640(2) 0.0410(14) Uani 1 1 d . . .
C124 C 0.1326(3) 0.5646(3) 0.1581(2) 0.0517(16) Uani 1 1 d . . .
H12D H 0.1533 0.5911 0.1888 0.062 Uiso 1 1 calc R . .
H12E H 0.0981 0.5539 0.1599 0.062 Uiso 1 1 calc R . .
C125 C 0.1190(2) 0.5966(3) 0.1055(2) 0.0459(15) Uani 1 1 d . . .
C126 C 0.1563(2) 0.6019(3) 0.0838(2) 0.0508(16) Uani 1 1 d . . .
H12F H 0.1909 0.5833 0.1013 0.061 Uiso 1 1 calc R . .
C127 C 0.1438(3) 0.6338(3) 0.0372(3) 0.0628(19) Uani 1 1 d . . .
H12G H 0.1697 0.6373 0.0228 0.075 Uiso 1 1 calc R . .
C128 C 0.0936(3) 0.6604(3) 0.0120(3) 0.068(2) Uani 1 1 d . . .
H12H H 0.0845 0.6822 -0.0203 0.081 Uiso 1 1 calc R . .
C129 C 0.0568(3) 0.6559(3) 0.0329(3) 0.067(2) Uani 1 1 d . . .
H12I H 0.0223 0.6750 0.0153 0.080 Uiso 1 1 calc R . .
C130 C 0.0688(3) 0.6238(3) 0.0793(3) 0.0574(18) Uani 1 1 d . . .
H13B H 0.0425 0.6205 0.0932 0.069 Uiso 1 1 calc R . .
C131 C 0.2588(2) 0.2951(3) 0.3420(2) 0.0392(14) Uani 1 1 d . . .
C132 C 0.2313(2) 0.2518(3) 0.3337(2) 0.0382(14) Uani 1 1 d . . .
C133 C 0.1992(2) 0.1991(3) 0.3312(2) 0.0434(15) Uani 1 1 d . . .
H13C H 0.1885 0.1801 0.2955 0.052 Uiso 1 1 calc R . .
H13D H 0.1652 0.2111 0.3333 0.052 Uiso 1 1 calc R . .
C134 C 0.2285(2) 0.1543(3) 0.3753(2) 0.0390(14) Uani 1 1 d . . .
C135 C 0.1976(3) 0.1128(3) 0.3866(2) 0.0527(17) Uani 1 1 d . . .
H13E H 0.1588 0.1140 0.3678 0.063 Uiso 1 1 calc R . .
C136 C 0.2226(3) 0.0696(3) 0.4249(3) 0.0608(19) Uani 1 1 d . . .
H13F H 0.2009 0.0411 0.4317 0.073 Uiso 1 1 calc R . .
C137 C 0.2789(3) 0.0680(3) 0.4531(3) 0.0593(19) Uani 1 1 d . . .
H13G H 0.2961 0.0391 0.4800 0.071 Uiso 1 1 calc R . .
C138 C 0.3098(3) 0.1083(3) 0.4421(2) 0.0536(17) Uani 1 1 d . . .
H13H H 0.3486 0.1068 0.4609 0.064 Uiso 1 1 calc R . .
C139 C 0.2846(2) 0.1518(3) 0.4033(2) 0.0447(15) Uani 1 1 d . . .
H13I H 0.3065 0.1798 0.3963 0.054 Uiso 1 1 calc R . .
C140 C 0.3290(2) 0.4399(3) 0.3639(2) 0.0367(14) Uani 1 1 d . . .
C141 C 0.3516(3) 0.4862(3) 0.3650(2) 0.0496(16) Uani 1 1 d . . .
C142 C 0.3876(3) 0.5372(3) 0.3766(3) 0.0604(18) Uani 1 1 d . . .
H14A H 0.3794 0.5573 0.3420 0.072 Uiso 1 1 calc R . .
H14B H 0.4259 0.5232 0.3914 0.072 Uiso 1 1 calc R . .
C143 C 0.3838(2) 0.5814(3) 0.4157(2) 0.0502(16) Uani 1 1 d . . .
C144 C 0.4168(3) 0.6294(3) 0.4285(3) 0.069(2) Uani 1 1 d . . .
H14C H 0.4424 0.6331 0.4137 0.083 Uiso 1 1 calc R . .
C145 C 0.4142(3) 0.6724(4) 0.4622(3) 0.081(2) Uani 1 1 d . . .
H14D H 0.4377 0.7054 0.4705 0.098 Uiso 1 1 calc R . .
C146 C 0.3774(3) 0.6673(3) 0.4836(3) 0.077(2) Uani 1 1 d . . .
H14E H 0.3750 0.6969 0.5067 0.093 Uiso 1 1 calc R . .
C147 C 0.3440(3) 0.6193(3) 0.4718(2) 0.064(2) Uani 1 1 d . . .
H14F H 0.3185 0.6156 0.4867 0.077 Uiso 1 1 calc R . .
C148 C 0.3476(3) 0.5765(3) 0.4382(2) 0.0585(18) Uani 1 1 d . . .
H14G H 0.3247 0.5430 0.4305 0.070 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C104 Cu1 C68 110.5(2) . . ?
C104 Cu1 C122 127.2(2) . . ?
C68 Cu1 C122 117.3(2) . . ?
C104 Cu1 Cu13 47.20(15) . . ?
C68 Cu1 Cu13 132.10(15) . . ?
C122 Cu1 Cu13 106.32(17) . . ?
C104 Cu1 Cu8 106.15(16) . . ?
C68 Cu1 Cu8 46.29(14) . . ?
C122 Cu1 Cu8 122.58(17) . . ?
Cu13 Cu1 Cu8 94.03(3) . . ?
C104 Cu1 Cu18 162.34(16) . . ?
C68 Cu1 Cu18 75.40(15) . . ?
C122 Cu1 Cu18 42.24(18) . . ?
Cu13 Cu1 Cu18 140.63(3) . . ?
Cu8 Cu1 Cu18 89.99(3) . . ?
C104 Cu1 Cu11 129.24(15) . . ?
C68 Cu1 Cu11 113.05(15) . . ?
C122 Cu1 Cu11 45.23(14) . . ?
Cu13 Cu1 Cu11 83.75(3) . . ?
Cu8 Cu1 Cu11 86.52(3) . . ?
Cu18 Cu1 Cu11 57.39(2) . . ?
C77 Cu2 C131 153.1(2) . . ?
C77 Cu2 C86 100.6(2) . . ?
C131 Cu2 C86 106.3(2) . . ?
C77 Cu2 C132 127.8(2) . . ?
C131 Cu2 C132 30.3(2) . . ?
C86 Cu2 C132 125.61(19) . . ?
C77 Cu2 Cu10 51.59(15) . . ?
C131 Cu2 Cu10 104.54(16) . . ?
C86 Cu2 Cu10 139.98(13) . . ?
C132 Cu2 Cu10 93.41(13) . . ?
C77 Cu2 Cu11 67.99(16) . . ?
C131 Cu2 Cu11 134.50(18) . . ?
C86 Cu2 Cu11 42.64(13) . . ?
C132 Cu2 Cu11 164.16(15) . . ?
Cu10 Cu2 Cu11 97.34(3) . . ?
C77 Cu2 Cu20 151.08(15) . . ?
C131 Cu2 Cu20 42.95(18) . . ?
C86 Cu2 Cu20 74.02(12) . . ?
C132 Cu2 Cu20 73.21(14) . . ?
Cu10 Cu2 Cu20 115.12(3) . . ?
Cu11 Cu2 Cu20 91.64(3) . . ?
C77 Cu2 Cu9 44.17(14) . . ?
C131 Cu2 Cu9 132.34(17) . . ?
C86 Cu2 Cu9 94.06(12) . . ?
C132 Cu2 Cu9 103.83(14) . . ?
Cu10 Cu2 Cu9 83.45(3) . . ?
Cu11 Cu2 Cu9 88.97(3) . . ?
Cu20 Cu2 Cu9 161.15(3) . . ?
C77 Cu2 Cu15 116.87(15) . . ?
C131 Cu2 Cu15 43.01(14) . . ?
C86 Cu2 Cu15 128.37(12) . . ?
C132 Cu2 Cu15 53.41(13) . . ?
Cu10 Cu2 Cu15 65.40(2) . . ?
Cu11 Cu2 Cu15 121.62(3) . . ?
Cu20 Cu2 Cu15 55.80(2) . . ?
Cu9 Cu2 Cu15 137.55(3) . . ?
O12 Cu3 O11 95.02(15) . . ?
O12 Cu3 C87 161.89(19) . . ?
O11 Cu3 C87 102.77(19) . . ?
O12 Cu3 C86 125.82(18) . . ?
O11 Cu3 C86 139.07(19) . . ?
C87 Cu3 C86 36.3(2) . . ?
O12 Cu3 Cu11 85.18(10) . . ?
O11 Cu3 Cu11 171.79(13) . . ?
C87 Cu3 Cu11 76.72(16) . . ?
C86 Cu3 Cu11 40.93(15) . . ?
C41 Cu4 C50 177.8(3) . . ?
C41 Cu4 Cu15 54.31(17) . . ?
C50 Cu4 Cu15 123.46(17) . . ?
C41 Cu4 Cu10 124.43(17) . . ?
C50 Cu4 Cu10 53.74(17) . . ?
Cu15 Cu4 Cu10 77.03(3) . . ?
C41 Cu4 Cu17 47.55(17) . . ?
C50 Cu4 Cu17 134.12(17) . . ?
Cu15 Cu4 Cu17 93.60(3) . . ?
Cu10 Cu4 Cu17 170.62(4) . . ?
C41 Cu4 Cu19 135.71(18) . . ?
C50 Cu4 Cu19 46.52(17) . . ?
Cu15 Cu4 Cu19 169.94(4) . . ?
Cu10 Cu4 Cu19 94.49(3) . . ?
Cu17 Cu4 Cu19 94.82(3) . . ?
C95 Cu5 C140 137.0(2) . . ?
C95 Cu5 C86 106.3(2) . . ?
C140 Cu5 C86 111.6(2) . . ?
C95 Cu5 C141 108.7(2) . . ?
C140 Cu5 C141 31.2(2) . . ?
C86 Cu5 C141 142.9(2) . . ?
C95 Cu5 Cu13 47.45(15) . . ?
C140 Cu5 Cu13 114.85(17) . . ?
C86 Cu5 Cu13 128.21(15) . . ?
C141 Cu5 Cu13 85.77(17) . . ?
C95 Cu5 Cu11 99.84(16) . . ?
C140 Cu5 Cu11 120.93(16) . . ?
C86 Cu5 Cu11 46.21(15) . . ?
C141 Cu5 Cu11 135.79(15) . . ?
Cu13 Cu5 Cu11 89.61(3) . . ?
C95 Cu5 Cu8 134.96(15) . . ?
C140 Cu5 Cu8 45.15(14) . . ?
C86 Cu5 Cu8 109.68(15) . . ?
C141 Cu5 Cu8 49.54(15) . . ?
Cu13 Cu5 Cu8 88.47(3) . . ?
Cu11 Cu5 Cu8 86.44(3) . . ?
C95 Cu5 Cu20 164.74(16) . . ?
C140 Cu5 Cu20 38.85(17) . . ?
C86 Cu5 Cu20 73.10(15) . . ?
C141 Cu5 Cu20 69.89(17) . . ?
Cu13 Cu5 Cu20 144.64(3) . . ?
Cu11 Cu5 Cu20 90.57(3) . . ?
Cu8 Cu5 Cu20 56.27(2) . . ?
O15 Cu6 O16 94.39(16) . . ?
O15 Cu6 C105 113.28(19) . . ?
O16 Cu6 C105 152.3(2) . . ?
O15 Cu6 C104 148.70(19) . . ?
O16 Cu6 C104 116.59(19) . . ?
C105 Cu6 C104 36.1(2) . . ?
O15 Cu6 Cu13 171.80(11) . . ?
O16 Cu6 Cu13 77.43(12) . . ?
C105 Cu6 Cu13 74.88(16) . . ?
C104 Cu6 Cu13 39.50(15) . . ?
O7 Cu7 C69 107.56(19) . . ?
O7 Cu7 O8 95.22(16) . . ?
C69 Cu7 O8 157.00(18) . . ?
O7 Cu7 C68 144.39(19) . . ?
C69 Cu7 C68 36.9(2) . . ?
O8 Cu7 C68 120.20(19) . . ?
O7 Cu7 Cu8 170.45(13) . . ?
C69 Cu7 Cu8 74.93(15) . . ?
O8 Cu7 Cu8 82.07(11) . . ?
C68 Cu7 Cu8 38.47(15) . . ?
C68 Cu8 C140 166.9(2) . . ?
C68 Cu8 C141 139.9(2) . . ?
C140 Cu8 C141 32.7(2) . . ?
C68 Cu8 C59 94.3(2) . . ?
C140 Cu8 C59 97.9(2) . . ?
C141 Cu8 C59 120.5(2) . . ?
C68 Cu8 Cu12 60.43(17) . . ?
C140 Cu8 Cu12 127.34(18) . . ?
C141 Cu8 Cu12 159.58(18) . . ?
C59 Cu8 Cu12 44.36(12) . . ?
C68 Cu8 Cu1 51.86(16) . . ?
C140 Cu8 Cu1 115.29(16) . . ?
C141 Cu8 Cu1 102.41(17) . . ?
C59 Cu8 Cu1 135.87(13) . . ?
Cu12 Cu8 Cu1 91.54(3) . . ?
C68 Cu8 Cu20 142.34(17) . . ?
C140 Cu8 Cu20 42.79(18) . . ?
C141 Cu8 Cu20 75.40(18) . . ?
C59 Cu8 Cu20 65.32(11) . . ?
Cu12 Cu8 Cu20 84.59(3) . . ?
Cu1 Cu8 Cu20 121.97(3) . . ?
C68 Cu8 Cu5 121.42(16) . . ?
C140 Cu8 Cu5 46.41(15) . . ?
C141 Cu8 Cu5 52.80(16) . . ?
C59 Cu8 Cu5 127.91(12) . . ?
Cu12 Cu8 Cu5 121.01(3) . . ?
Cu1 Cu8 Cu5 70.03(3) . . ?
Cu20 Cu8 Cu5 63.42(3) . . ?
C68 Cu8 Cu7 40.35(15) . . ?
C140 Cu8 Cu7 145.83(16) . . ?
C141 Cu8 Cu7 119.32(17) . . ?
C59 Cu8 Cu7 83.57(11) . . ?
Cu12 Cu8 Cu7 76.49(3) . . ?
Cu1 Cu8 Cu7 84.13(3) . . ?
Cu20 Cu8 Cu7 148.35(4) . . ?
Cu5 Cu8 Cu7 148.21(3) . . ?
O9 Cu9 O10 94.51(15) . . ?
O9 Cu9 C78 163.82(19) . . ?
O10 Cu9 C78 101.44(19) . . ?
O9 Cu9 C77 128.25(18) . . ?
O10 Cu9 C77 137.10(19) . . ?
C78 Cu9 C77 35.69(19) . . ?
O9 Cu9 Cu2 87.36(10) . . ?
O10 Cu9 Cu2 174.46(13) . . ?
C78 Cu9 Cu2 77.01(16) . . ?
C77 Cu9 Cu2 41.71(15) . . ?
C50 Cu10 C77 107.5(2) . . ?
C50 Cu10 C113 137.5(2) . . ?
C77 Cu10 C113 109.0(2) . . ?
C50 Cu10 C114 107.8(2) . . ?
C77 Cu10 C114 141.2(2) . . ?
C113 Cu10 C114 32.3(2) . . ?
C50 Cu10 Cu4 48.01(16) . . ?
C77 Cu10 Cu4 135.62(14) . . ?
C113 Cu10 Cu4 111.54(16) . . ?
C114 Cu10 Cu4 81.40(15) . . ?
C50 Cu10 Cu2 108.00(14) . . ?
C77 Cu10 Cu2 46.84(15) . . ?
C113 Cu10 Cu2 112.63(16) . . ?
C114 Cu10 Cu2 131.81(14) . . ?
Cu4 Cu10 Cu2 99.86(3) . . ?
C50 Cu10 Cu18 161.94(16) . . ?
C77 Cu10 Cu18 69.09(14) . . ?
C113 Cu10 Cu18 40.04(17) . . ?
C114 Cu10 Cu18 72.37(16) . . ?
Cu4 Cu10 Cu18 146.14(3) . . ?
Cu2 Cu10 Cu18 82.92(3) . . ?
C50 Cu10 Cu12 136.28(16) . . ?
C77 Cu10 Cu12 109.80(15) . . ?
C113 Cu10 Cu12 42.73(14) . . ?
C114 Cu10 Cu12 49.30(14) . . ?
Cu4 Cu10 Cu12 88.81(3) . . ?
Cu2 Cu10 Cu12 82.51(3) . . ?
Cu18 Cu10 Cu12 57.88(2) . . ?
C86 Cu11 C122 169.5(2) . . ?
C86 Cu11 C123 143.9(2) . . ?
C122 Cu11 C123 32.7(2) . . ?
C86 Cu11 Cu5 53.06(16) . . ?
C122 Cu11 Cu5 116.49(16) . . ?
C123 Cu11 Cu5 108.46(15) . . ?
C86 Cu11 Cu18 139.06(17) . . ?
C122 Cu11 Cu18 43.84(18) . . ?
C123 Cu11 Cu18 76.18(15) . . ?
Cu5 Cu11 Cu18 120.08(3) . . ?
C86 Cu11 Cu2 57.18(17) . . ?
C122 Cu11 Cu2 128.13(19) . . ?
C123 Cu11 Cu2 158.28(16) . . ?
Cu5 Cu11 Cu2 89.62(3) . . ?
Cu18 Cu11 Cu2 84.44(3) . . ?
C86 Cu11 Cu1 122.81(16) . . ?
C122 Cu11 Cu1 47.38(15) . . ?
C123 Cu11 Cu1 60.24(14) . . ?
Cu5 Cu11 Cu1 71.00(3) . . ?
Cu18 Cu11 Cu1 60.27(3) . . ?
Cu2 Cu11 Cu1 117.79(3) . . ?
C86 Cu11 Cu3 44.35(15) . . ?
C122 Cu11 Cu3 142.32(15) . . ?
C123 Cu11 Cu3 115.98(15) . . ?
Cu5 Cu11 Cu3 89.58(3) . . ?
Cu18 Cu11 Cu3 143.84(4) . . ?
Cu2 Cu11 Cu3 74.91(3) . . ?
Cu1 Cu11 Cu3 155.87(4) . . ?
C59 Cu12 C113 160.1(2) . . ?
C59 Cu12 C114 132.1(2) . . ?
C113 Cu12 C114 32.1(2) . . ?
C59 Cu12 C68 99.0(2) . . ?
C113 Cu12 C68 100.8(2) . . ?
C114 Cu12 C68 124.31(19) . . ?
C59 Cu12 Cu15 52.56(16) . . ?
C113 Cu12 Cu15 108.78(15) . . ?
C114 Cu12 Cu15 93.16(14) . . ?
C68 Cu12 Cu15 141.33(13) . . ?
C59 Cu12 Cu8 65.13(16) . . ?
C113 Cu12 Cu8 129.85(18) . . ?
C114 Cu12 Cu8 161.99(15) . . ?
C68 Cu12 Cu8 45.13(13) . . ?
Cu15 Cu12 Cu8 96.23(3) . . ?
C59 Cu12 Cu18 148.83(15) . . ?
C113 Cu12 Cu18 41.00(17) . . ?
C114 Cu12 Cu18 73.11(14) . . ?
C68 Cu12 Cu18 70.45(12) . . ?
Cu15 Cu12 Cu18 118.59(3) . . ?
Cu8 Cu12 Cu18 88.90(3) . . ?
C59 Cu12 Cu14 44.35(14) . . ?
C113 Cu12 Cu14 136.63(16) . . ?
C114 Cu12 Cu14 108.75(14) . . ?
C68 Cu12 Cu14 91.88(12) . . ?
Cu15 Cu12 Cu14 83.57(3) . . ?
Cu8 Cu12 Cu14 87.60(3) . . ?
Cu18 Cu12 Cu14 157.82(3) . . ?
C59 Cu12 Cu10 119.14(16) . . ?
C113 Cu12 Cu10 43.91(14) . . ?
C114 Cu12 Cu10 48.56(13) . . ?
C68 Cu12 Cu10 129.39(12) . . ?
Cu15 Cu12 Cu10 66.78(3) . . ?
Cu8 Cu12 Cu10 122.50(3) . . ?
Cu18 Cu12 Cu10 59.62(3) . . ?
Cu14 Cu12 Cu10 138.56(3) . . ?
C95 Cu13 C104 178.2(3) . . ?
C95 Cu13 Cu5 53.42(18) . . ?
C104 Cu13 Cu5 124.76(18) . . ?
C95 Cu13 Cu1 124.68(18) . . ?
C104 Cu13 Cu1 53.64(17) . . ?
Cu5 Cu13 Cu1 78.08(3) . . ?
C95 Cu13 Cu16 47.69(17) . . ?
C104 Cu13 Cu16 133.96(18) . . ?
Cu5 Cu13 Cu16 94.46(3) . . ?
Cu1 Cu13 Cu16 172.21(4) . . ?
C95 Cu13 Cu6 139.37(18) . . ?
C104 Cu13 Cu6 42.28(17) . . ?
Cu5 Cu13 Cu6 162.44(4) . . ?
Cu1 Cu13 Cu6 84.61(3) . . ?
Cu16 Cu13 Cu6 102.71(3) . . ?
O5 Cu14 O6 94.27(15) . . ?
O5 Cu14 C60 103.7(2) . . ?
O6 Cu14 C60 161.97(19) . . ?
O5 Cu14 C59 139.68(19) . . ?
O6 Cu14 C59 126.05(19) . . ?
C60 Cu14 C59 35.9(2) . . ?
O5 Cu14 Cu12 174.64(14) . . ?
O6 Cu14 Cu12 84.49(11) . . ?
C60 Cu14 Cu12 77.66(16) . . ?
C59 Cu14 Cu12 41.91(15) . . ?
C41 Cu15 C59 108.7(2) . . ?
C41 Cu15 C131 132.3(2) . . ?
C59 Cu15 C131 114.1(2) . . ?
C41 Cu15 Cu4 47.84(16) . . ?
C59 Cu15 Cu4 135.27(14) . . ?
C131 Cu15 Cu4 106.51(17) . . ?
C41 Cu15 C132 106.2(2) . . ?
C59 Cu15 C132 142.4(2) . . ?
C131 Cu15 C132 28.3(2) . . ?
Cu4 Cu15 C132 79.97(14) . . ?
C41 Cu15 Cu12 108.36(14) . . ?
C59 Cu15 Cu12 47.16(15) . . ?
C131 Cu15 Cu12 115.80(17) . . ?
Cu4 Cu15 Cu12 98.64(3) . . ?
C132 Cu15 Cu12 130.89(13) . . ?
C41 Cu15 Cu20 161.47(16) . . ?
C59 Cu15 Cu20 70.85(14) . . ?
C131 Cu15 Cu20 43.32(18) . . ?
Cu4 Cu15 Cu20 144.73(3) . . ?
C132 Cu15 Cu20 71.61(14) . . ?
Cu12 Cu15 Cu20 85.13(3) . . ?
C41 Cu15 Cu2 136.33(16) . . ?
C59 Cu15 Cu2 108.55(15) . . ?
C131 Cu15 Cu2 42.07(15) . . ?
Cu4 Cu15 Cu2 89.16(3) . . ?
C132 Cu15 Cu2 49.37(13) . . ?
Cu12 Cu15 Cu2 81.64(3) . . ?
Cu20 Cu15 Cu2 56.49(2) . . ?
O14 Cu16 O13 95.13(17) . . ?
O14 Cu16 C96 159.2(2) . . ?
O13 Cu16 C96 105.4(2) . . ?
O14 Cu16 C95 123.30(19) . . ?
O13 Cu16 C95 141.57(19) . . ?
C96 Cu16 C95 36.2(2) . . ?
O14 Cu16 Cu13 79.99(12) . . ?
O13 Cu16 Cu13 172.68(13) . . ?
C96 Cu16 Cu13 79.27(17) . . ?
C95 Cu16 Cu13 43.57(15) . . ?
O2 Cu17 O1 94.50(16) . . ?
O2 Cu17 C42 161.0(2) . . ?
O1 Cu17 C42 104.5(2) . . ?
O2 Cu17 C41 125.5(2) . . ?
O1 Cu17 C41 139.2(2) . . ?
C42 Cu17 C41 35.8(2) . . ?
O2 Cu17 Cu4 82.58(12) . . ?
O1 Cu17 Cu4 177.05(11) . . ?
C42 Cu17 Cu4 78.43(17) . . ?
C41 Cu17 Cu4 43.61(16) . . ?
C122 Cu18 C113 173.7(2) . . ?
C122 Cu18 Cu11 48.30(15) . . ?
C113 Cu18 Cu11 130.91(15) . . ?
C122 Cu18 Cu1 48.70(16) . . ?
C113 Cu18 Cu1 124.98(16) . . ?
Cu11 Cu18 Cu1 62.34(3) . . ?
C122 Cu18 Cu12 128.91(16) . . ?
C113 Cu18 Cu12 45.27(16) . . ?
Cu11 Cu18 Cu12 99.21(3) . . ?
Cu1 Cu18 Cu12 83.09(3) . . ?
C122 Cu18 Cu10 137.26(16) . . ?
C113 Cu18 Cu10 45.40(15) . . ?
Cu11 Cu18 Cu10 91.97(3) . . ?
Cu1 Cu18 Cu10 133.62(3) . . ?
Cu12 Cu18 Cu10 62.50(2) . . ?
O4 Cu19 O3 94.82(17) . . ?
O4 Cu19 C51 112.1(2) . . ?
O3 Cu19 C51 151.7(2) . . ?
O4 Cu19 C50 148.3(2) . . ?
O3 Cu19 C50 116.7(2) . . ?
C51 Cu19 C50 36.3(2) . . ?
O4 Cu19 Cu4 162.83(14) . . ?
O3 Cu19 Cu4 77.62(12) . . ?
C51 Cu19 Cu4 78.59(17) . . ?
C50 Cu19 Cu4 43.20(16) . . ?
C140 Cu20 C131 171.5(2) . . ?
C140 Cu20 Cu15 134.59(15) . . ?
C131 Cu20 Cu15 49.88(16) . . ?
C140 Cu20 Cu8 47.80(15) . . ?
C131 Cu20 Cu8 132.14(16) . . ?
Cu15 Cu20 Cu8 89.65(3) . . ?
C140 Cu20 Cu2 124.30(16) . . ?
C131 Cu20 Cu2 48.25(17) . . ?
Cu15 Cu20 Cu2 67.70(3) . . ?
Cu8 Cu20 Cu2 97.73(3) . . ?
C140 Cu20 Cu5 44.34(16) . . ?
C131 Cu20 Cu5 127.22(17) . . ?
Cu15 Cu20 Cu5 134.44(3) . . ?
Cu8 Cu20 Cu5 60.32(3) . . ?
Cu2 Cu20 Cu5 82.37(3) . . ?
C2 O1 Cu17 122.2(4) . . ?
O1 C2 C3 128.3(6) . . ?
O1 C2 C1 113.1(5) . . ?
C3 C2 C1 118.6(5) . . ?
C2 C3 C4 122.4(6) . . ?
O2 C4 C3 129.5(6) . . ?
O2 C4 C5 113.4(5) . . ?
C3 C4 C5 117.0(6) . . ?
C4 O2 Cu17 122.1(4) . . ?
F1 C1 F3 108.2(5) . . ?
F1 C1 F2 106.4(5) . . ?
F3 C1 F2 106.3(4) . . ?
F1 C1 C2 111.1(4) . . ?
F3 C1 C2 114.2(5) . . ?
F2 C1 C2 110.3(5) . . ?
F4 C5 F5 106.7(6) . . ?
F4 C5 F6 108.7(5) . . ?
F5 C5 F6 107.0(6) . . ?
F4 C5 C4 113.6(5) . . ?
F5 C5 C4 111.5(5) . . ?
F6 C5 C4 109.2(5) . . ?
C7 O3 Cu19 122.0(4) . . ?
O3 C7 C8 129.1(6) . . ?
O3 C7 C6 111.7(5) . . ?
C8 C7 C6 119.2(6) . . ?
C7 C8 C9 122.7(6) . . ?
O4 C9 C8 127.8(6) . . ?
O4 C9 C10 114.6(5) . . ?
C8 C9 C10 117.5(6) . . ?
C9 O4 Cu19 123.2(4) . . ?
F9 C6 F8 107.3(6) . . ?
F9 C6 F7 106.9(6) . . ?
F8 C6 F7 107.4(6) . . ?
F9 C6 C7 111.5(5) . . ?
F8 C6 C7 113.5(6) . . ?
F7 C6 C7 110.0(5) . . ?
F12A C10 F11A 107.6(8) . . ?
F12A C10 F12 118.9(13) . . ?
F11A C10 F12 81.3(12) . . ?
F12A C10 F10 80.7(11) . . ?
F11A C10 F10 30.3(11) . . ?
F12 C10 F10 106.3(11) . . ?
F12A C10 F11 24.8(12) . . ?
F11A C10 F11 130.8(13) . . ?
F12 C10 F11 108.8(11) . . ?
F10 C10 F11 105.4(10) . . ?
F12A C10 F10A 102.5(6) . . ?
F11A C10 F10A 107.4(7) . . ?
F12 C10 F10A 27.3(12) . . ?
F10 C10 F10A 128.0(11) . . ?
F11 C10 F10A 85.5(13) . . ?
F12A C10 C9 113.3(6) . . ?
F11A C10 C9 113.3(7) . . ?
F12 C10 C9 117.5(11) . . ?
F10 C10 C9 114.0(12) . . ?
F11 C10 C9 104.2(12) . . ?
F10A C10 C9 111.9(6) . . ?
C12 O5 Cu14 123.0(4) . . ?
O5 C12 C13 128.3(5) . . ?
O5 C12 C11 112.7(5) . . ?
C13 C12 C11 119.0(5) . . ?
C14 C13 C12 123.2(5) . . ?
O6 C14 C13 129.2(5) . . ?
O6 C14 C15 111.9(5) . . ?
C13 C14 C15 118.9(5) . . ?
C14 O6 Cu14 122.0(4) . . ?
F13 C11 F13A 124.6(11) . . ?
F13 C11 F15A 37.0(10) . . ?
F13A C11 F15A 109.7(11) . . ?
F13 C11 F14A 64.6(9) . . ?
F13A C11 F14A 109.9(11) . . ?
F15A C11 F14A 101.3(10) . . ?
F13 C11 F15 109.0(7) . . ?
F13A C11 F15 65.5(14) . . ?
F15A C11 F15 138.5(12) . . ?
F14A C11 F15 50.5(10) . . ?
F13 C11 F14 106.1(6) . . ?
F13A C11 F14 39.2(15) . . ?
F15A C11 F14 76.3(12) . . ?
F14A C11 F14 138.0(10) . . ?
F15 C11 F14 104.0(6) . . ?
F13 C11 C12 114.7(6) . . ?
F13A C11 C12 118.2(10) . . ?
F15A C11 C12 107.1(12) . . ?
F14A C11 C12 109.3(10) . . ?
F15 C11 C12 111.0(6) . . ?
F14 C11 C12 111.4(5) . . ?
F18 C15 F16 106.8(4) . . ?
F18 C15 F17 107.3(5) . . ?
F16 C15 F17 107.0(4) . . ?
F18 C15 C14 110.8(5) . . ?
F16 C15 C14 113.1(5) . . ?
F17 C15 C14 111.5(5) . . ?
C17 O7 Cu7 123.1(4) . . ?
O7 C17 C18 127.5(5) . . ?
O7 C17 C16 113.6(5) . . ?
C18 C17 C16 118.8(5) . . ?
C19 C18 C17 123.3(5) . . ?
O8 C19 C18 129.1(6) . . ?
O8 C19 C20 113.3(5) . . ?
C18 C19 C20 117.6(5) . . ?
C19 O8 Cu7 121.7(4) . . ?
F19 C16 F21 108.5(5) . . ?
F19 C16 F20 107.2(5) . . ?
F21 C16 F20 108.6(5) . . ?
F19 C16 C17 110.9(5) . . ?
F21 C16 C17 109.5(5) . . ?
F20 C16 C17 112.1(5) . . ?
F23 C20 F23A 121.1(9) . . ?
F23 C20 F24 109.3(7) . . ?
F23A C20 F24 36.8(8) . . ?
F23 C20 F24A 71.4(12) . . ?
F23A C20 F24A 106.0(9) . . ?
F24 C20 F24A 139.1(9) . . ?
F23 C20 F22 103.6(6) . . ?
F23A C20 F22 67.2(8) . . ?
F24 C20 F22 103.8(7) . . ?
F24A C20 F22 41.5(9) . . ?
F23 C20 F22A 37.1(11) . . ?
F23A C20 F22A 105.4(10) . . ?
F24 C20 F22A 78.2(11) . . ?
F24A C20 F22A 108.1(10) . . ?
F22 C20 F22A 131.8(11) . . ?
F23 C20 C19 117.7(6) . . ?
F23A C20 C19 118.6(8) . . ?
F24 C20 C19 107.2(6) . . ?
F24A C20 C19 107.9(9) . . ?
F22 C20 C19 114.4(6) . . ?
F22A C20 C19 110.4(9) . . ?
C22 O9 Cu9 121.6(4) . . ?
O9 C22 C23 129.8(5) . . ?
O9 C22 C21 111.6(5) . . ?
C23 C22 C21 118.7(5) . . ?
C22 C23 C24 123.0(5) . . ?
O10 C24 C23 128.0(5) . . ?
O10 C24 C25 113.7(5) . . ?
C23 C24 C25 118.3(5) . . ?
C24 O10 Cu9 123.0(4) . . ?
F25 C21 F26 107.8(5) . . ?
F25 C21 F27 107.0(5) . . ?
F26 C21 F27 107.9(5) . . ?
F25 C21 C22 113.1(4) . . ?
F26 C21 C22 111.1(5) . . ?
F27 C21 C22 109.7(5) . . ?
F28 C25 F29 106.7(6) . . ?
F28 C25 F30 106.8(5) . . ?
F29 C25 F30 104.3(5) . . ?
F28 C25 C24 115.0(5) . . ?
F29 C25 C24 111.5(5) . . ?
F30 C25 C24 111.7(5) . . ?
C27 O11 Cu3 122.2(4) . . ?
O11 C27 C28 128.6(5) . . ?
O11 C27 C26 113.5(5) . . ?
C28 C27 C26 117.8(5) . . ?
C27 C28 C29 123.2(5) . . ?
O12 C29 C28 129.2(5) . . ?
O12 C29 C30 113.8(5) . . ?
C28 C29 C30 117.0(5) . . ?
C29 O12 Cu3 121.8(3) . . ?
F31 C26 F32 110.8(5) . . ?
F31 C26 F33 105.8(5) . . ?
F32 C26 F33 106.7(5) . . ?
F31 C26 C27 112.6(5) . . ?
F32 C26 C27 109.4(5) . . ?
F33 C26 C27 111.3(5) . . ?
F35 C30 F34 107.4(5) . . ?
F35 C30 F36 106.4(5) . . ?
F34 C30 F36 105.1(5) . . ?
F35 C30 C29 113.8(5) . . ?
F34 C30 C29 111.1(5) . . ?
F36 C30 C29 112.4(5) . . ?
C32 O13 Cu16 121.9(4) . . ?
O13 C32 C33 128.4(6) . . ?
O13 C32 C31 114.4(5) . . ?
C33 C32 C31 117.1(5) . . ?
C34 C33 C32 123.1(6) . . ?
O14 C34 C33 129.6(6) . . ?
O14 C34 C35 112.3(5) . . ?
C33 C34 C35 118.1(6) . . ?
C34 O14 Cu16 121.4(4) . . ?
F37 C31 F39 107.1(5) . . ?
F37 C31 F38 106.7(5) . . ?
F39 C31 F38 107.6(5) . . ?
F37 C31 C32 113.2(5) . . ?
F39 C31 C32 111.9(5) . . ?
F38 C31 C32 110.0(4) . . ?
F40A C35 F41 50(2) . . ?
F40A C35 F42A 106.8(12) . . ?
F41 C35 F42A 61.0(19) . . ?
F40A C35 F41A 109.5(12) . . ?
F41 C35 F41A 140.4(14) . . ?
F42A C35 F41A 108.4(12) . . ?
F40A C35 F42 59(2) . . ?
F41 C35 F42 104.6(7) . . ?
F42A C35 F42 131.4(14) . . ?
F41A C35 F42 51(2) . . ?
F40A C35 F40 138.6(14) . . ?
F41 C35 F40 108.1(7) . . ?
F42A C35 F40 49(2) . . ?
F41A C35 F40 63(2) . . ?
F42 C35 F40 107.4(7) . . ?
F40A C35 C34 109.7(14) . . ?
F41 C35 C34 110.8(6) . . ?
F42A C35 C34 114.2(14) . . ?
F41A C35 C34 108.2(13) . . ?
F42 C35 C34 114.3(6) . . ?
F40 C35 C34 111.3(6) . . ?
C37 O15 Cu6 123.7(4) . . ?
O15 C37 C38 127.5(6) . . ?
O15 C37 C36 115.8(5) . . ?
C38 C37 C36 116.7(5) . . ?
C39 C38 C37 123.3(6) . . ?
O16 C39 C38 129.5(5) . . ?
O16 C39 C40 111.7(5) . . ?
C38 C39 C40 118.8(6) . . ?
C39 O16 Cu6 121.6(4) . . ?
F44 C36 F43 107.3(5) . . ?
F44 C36 F45 106.9(5) . . ?
F43 C36 F45 103.8(5) . . ?
F44 C36 C37 113.2(5) . . ?
F43 C36 C37 114.0(5) . . ?
F45 C36 C37 111.0(5) . . ?
F47 C40 F48 107.4(6) . . ?
F47 C40 F46 106.9(5) . . ?
F48 C40 F46 106.1(5) . . ?
F47 C40 C39 110.3(5) . . ?
F48 C40 C39 114.0(5) . . ?
F46 C40 C39 111.7(5) . . ?
C42 C41 Cu4 153.9(5) . . ?
C42 C41 Cu17 70.9(4) . . ?
Cu4 C41 Cu17 88.8(2) . . ?
C42 C41 Cu15 128.3(5) . . ?
Cu4 C41 Cu15 77.9(2) . . ?
Cu17 C41 Cu15 137.8(3) . . ?
C41 C42 C43 163.2(6) . . ?
C41 C42 Cu17 73.2(4) . . ?
C43 C42 Cu17 123.5(4) . . ?
C42 C43 C44 115.8(5) . . ?
C45 C44 C49 118.8(7) . . ?
C45 C44 C43 122.5(6) . . ?
C49 C44 C43 118.7(7) . . ?
C44 C45 C46 120.6(7) . . ?
C47 C46 C45 120.8(9) . . ?
C46 C47 C48 119.9(9) . . ?
C47 C48 C49 120.0(8) . . ?
C44 C49 C48 119.8(8) . . ?
C51 C50 Cu4 155.1(5) . . ?
C51 C50 Cu19 70.3(4) . . ?
Cu4 C50 Cu19 90.3(2) . . ?
C51 C50 Cu10 126.6(5) . . ?
Cu4 C50 Cu10 78.3(2) . . ?
Cu19 C50 Cu10 144.4(3) . . ?
C50 C51 C52 160.1(6) . . ?
C50 C51 Cu19 73.4(4) . . ?
C52 C51 Cu19 126.3(4) . . ?
C51 C52 C53 114.9(5) . . ?
C54 C53 C58 118.5(7) . . ?
C54 C53 C52 123.8(6) . . ?
C58 C53 C52 117.7(6) . . ?
C53 C54 C55 120.5(7) . . ?
C56 C55 C54 121.5(9) . . ?
C57 C56 C55 118.8(9) . . ?
C56 C57 C58 121.3(8) . . ?
C57 C58 C53 119.4(8) . . ?
C60 C59 Cu12 162.3(4) . . ?
C60 C59 Cu14 70.1(3) . . ?
Cu12 C59 Cu14 93.7(2) . . ?
C60 C59 Cu15 114.7(4) . . ?
Cu12 C59 Cu15 80.3(2) . . ?
Cu14 C59 Cu15 125.6(3) . . ?
C60 C59 Cu8 108.8(4) . . ?
Cu12 C59 Cu8 70.51(17) . . ?
Cu14 C59 Cu8 113.9(2) . . ?
Cu15 C59 Cu8 114.4(2) . . ?
C59 C60 C61 161.8(5) . . ?
C59 C60 Cu14 74.0(3) . . ?
C61 C60 Cu14 124.2(4) . . ?
C60 C61 C62 112.7(5) . . ?
C63A C62 C67A 118.5(9) . . ?
C63A C62 C63 19.5(7) . . ?
C67A C62 C63 138.0(7) . . ?
C63A C62 C67 100.5(7) . . ?
C67A C62 C67 18.8(8) . . ?
C63 C62 C67 120.0 . . ?
C63A C62 C61 133.1(9) . . ?
C67A C62 C61 108.4(9) . . ?
C63 C62 C61 113.6(5) . . ?
C67 C62 C61 126.3(5) . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C62 120.0 . . ?
C62 C63A C64A 121.1(11) . . ?
C65A C64A C63A 120.3(12) . . ?
C64A C65A C66A 119.3(11) . . ?
C65A C66A C67A 119.9(12) . . ?
C62 C67A C66A 120.7(11) . . ?
C69 C68 Cu8 165.8(5) . . ?
C69 C68 Cu7 69.5(3) . . ?
Cu8 C68 Cu7 101.2(2) . . ?
C69 C68 Cu1 112.3(4) . . ?
Cu8 C68 Cu1 81.9(2) . . ?
Cu7 C68 Cu1 136.9(3) . . ?
C69 C68 Cu12 97.5(4) . . ?
Cu8 C68 Cu12 74.44(18) . . ?
Cu7 C68 Cu12 106.9(2) . . ?
Cu1 C68 Cu12 115.1(2) . . ?
C68 C69 C70 159.0(6) . . ?
C68 C69 Cu7 73.6(3) . . ?
C70 C69 Cu7 127.4(4) . . ?
C69 C70 C71 112.3(5) . . ?
C72 C71 C76 119.8(6) . . ?
C72 C71 C70 120.3(5) . . ?
C76 C71 C70 119.9(5) . . ?
C71 C72 C73 120.3(6) . . ?
C74 C73 C72 119.5(6) . . ?
C73 C74 C75 120.1(7) . . ?
C74 C75 C76 120.7(6) . . ?
C71 C76 C75 119.7(6) . . ?
C78 C77 Cu2 161.1(4) . . ?
C78 C77 Cu9 70.1(3) . . ?
Cu2 C77 Cu9 94.1(2) . . ?
C78 C77 Cu10 116.1(4) . . ?
Cu2 C77 Cu10 81.6(2) . . ?
Cu9 C77 Cu10 127.6(3) . . ?
C77 C78 C79 163.2(5) . . ?
C77 C78 Cu9 74.2(3) . . ?
C79 C78 Cu9 122.5(4) . . ?
C78 C79 C80 112.7(4) . . ?
C85 C80 C81 118.7(6) . . ?
C85 C80 C79 121.3(6) . . ?
C81 C80 C79 120.0(5) . . ?
C80 C81 C82 121.7(6) . . ?
C83 C82 C81 118.5(7) . . ?
C82 C83 C84 121.4(7) . . ?
C83 C84 C85 119.9(7) . . ?
C80 C85 C84 119.8(7) . . ?
C87 C86 Cu11 160.7(5) . . ?
C87 C86 Cu3 70.0(3) . . ?
Cu11 C86 Cu3 94.7(2) . . ?
C87 C86 Cu5 118.5(4) . . ?
Cu11 C86 Cu5 80.7(2) . . ?
Cu3 C86 Cu5 139.2(3) . . ?
C87 C86 Cu2 91.6(4) . . ?
Cu11 C86 Cu2 80.18(19) . . ?
Cu3 C86 Cu2 103.1(2) . . ?
Cu5 C86 Cu2 115.8(2) . . ?
C86 C87 C88 161.8(5) . . ?
C86 C87 Cu3 73.7(3) . . ?
C88 C87 Cu3 124.5(4) . . ?
C87 C88 C89 112.6(5) . . ?
C94 C89 C90 119.9(7) . . ?
C94 C89 C88 119.9(6) . . ?
C90 C89 C88 120.2(6) . . ?
C91 C90 C89 119.3(8) . . ?
C92 C91 C90 121.9(10) . . ?
C91 C92 C93 119.6(10) . . ?
C92 C93 C94 119.8(9) . . ?
C89 C94 C93 119.5(8) . . ?
C96 C95 Cu13 156.2(5) . . ?
C96 C95 Cu16 70.4(4) . . ?
Cu13 C95 Cu16 88.7(2) . . ?
C96 C95 Cu5 124.4(5) . . ?
Cu13 C95 Cu5 79.1(2) . . ?
Cu16 C95 Cu5 142.0(3) . . ?
C95 C96 C97 162.1(6) . . ?
C95 C96 Cu16 73.4(4) . . ?
C97 C96 Cu16 124.3(5) . . ?
C96 C97 C98 113.9(5) . . ?
C103 C98 C99 117.4(7) . . ?
C103 C98 C97 123.6(6) . . ?
C99 C98 C97 119.0(7) . . ?
C100 C99 C98 118.9(8) . . ?
C101 C100 C99 120.6(9) . . ?
C102 C101 C100 120.6(11) . . ?
C101 C102 C103 120.2(10) . . ?
C98 C103 C102 122.2(7) . . ?
C105 C104 Cu13 162.6(5) . . ?
C105 C104 Cu6 71.4(4) . . ?
Cu13 C104 Cu6 98.2(2) . . ?
C105 C104 Cu1 118.2(4) . . ?
Cu13 C104 Cu1 79.2(2) . . ?
Cu6 C104 Cu1 130.2(3) . . ?
C104 C105 C106 160.1(6) . . ?
C104 C105 Cu6 72.5(4) . . ?
C106 C105 Cu6 127.3(4) . . ?
C105 C106 C107 114.2(5) . . ?
C108 C107 C112 117.7(6) . . ?
C108 C107 C106 119.3(5) . . ?
C112 C107 C106 123.0(5) . . ?
C109 C108 C107 121.4(6) . . ?
C110 C109 C108 119.9(6) . . ?
C111 C110 C109 119.8(6) . . ?
C110 C111 C112 120.5(6) . . ?
C111 C112 C107 120.7(6) . . ?
C114 C113 Cu18 176.6(5) . . ?
C114 C113 Cu12 85.5(4) . . ?
Cu18 C113 Cu12 93.7(2) . . ?
C114 C113 Cu10 82.2(4) . . ?
Cu18 C113 Cu10 94.6(2) . . ?
Cu12 C113 Cu10 93.4(2) . . ?
C113 C114 C115 157.4(5) . . ?
C113 C114 Cu10 65.4(3) . . ?
C115 C114 Cu10 129.6(4) . . ?
C113 C114 Cu12 62.3(3) . . ?
C115 C114 Cu12 130.2(4) . . ?
Cu10 C114 Cu12 82.14(18) . . ?
C114 C115 C116 106.8(5) . . ?
C121 C116 C117 119.1(5) . . ?
C121 C116 C115 121.0(5) . . ?
C117 C116 C115 119.6(5) . . ?
C118 C117 C116 120.8(6) . . ?
C119 C118 C117 119.8(6) . . ?
C120 C119 C118 119.8(6) . . ?
C119 C120 C121 120.6(6) . . ?
C116 C121 C120 119.8(6) . . ?
C123 C122 Cu18 167.4(5) . . ?
C123 C122 Cu11 84.3(4) . . ?
Cu18 C122 Cu11 87.9(2) . . ?
C123 C122 Cu1 100.4(5) . . ?
Cu18 C122 Cu1 89.1(2) . . ?
Cu11 C122 Cu1 87.4(2) . . ?
C122 C123 C124 170.6(6) . . ?
C122 C123 Cu11 63.1(4) . . ?
C124 C123 Cu11 125.5(4) . . ?
C123 C124 C125 112.9(5) . . ?
C130 C125 C126 118.5(6) . . ?
C130 C125 C124 119.2(6) . . ?
C126 C125 C124 122.2(5) . . ?
C127 C126 C125 121.0(6) . . ?
C128 C127 C126 119.3(6) . . ?
C129 C128 C127 120.4(7) . . ?
C128 C129 C130 120.7(7) . . ?
C129 C130 C125 120.1(6) . . ?
C132 C131 Cu20 177.1(5) . . ?
C132 C131 Cu2 89.9(4) . . ?
Cu20 C131 Cu2 88.8(3) . . ?
C132 C131 Cu15 95.9(4) . . ?
Cu20 C131 Cu15 86.8(2) . . ?
Cu2 C131 Cu15 94.9(2) . . ?
C131 C132 C133 172.4(6) . . ?
C131 C132 Cu2 59.8(4) . . ?
C133 C132 Cu2 125.2(4) . . ?
C131 C132 Cu15 55.8(3) . . ?
C133 C132 Cu15 129.1(4) . . ?
Cu2 C132 Cu15 77.22(17) . . ?
C132 C133 C134 115.1(5) . . ?
C139 C134 C135 118.5(5) . . ?
C139 C134 C133 122.6(5) . . ?
C135 C134 C133 118.9(5) . . ?
C136 C135 C134 121.0(6) . . ?
C137 C136 C135 120.0(6) . . ?
C138 C137 C136 119.7(6) . . ?
C137 C138 C139 120.4(6) . . ?
C134 C139 C138 120.5(6) . . ?
C141 C140 Cu20 171.5(5) . . ?
C141 C140 Cu8 82.8(4) . . ?
Cu20 C140 Cu8 89.4(2) . . ?
C141 C140 Cu5 86.3(4) . . ?
Cu20 C140 Cu5 96.8(2) . . ?
Cu8 C140 Cu5 88.4(2) . . ?
C140 C141 C142 168.2(7) . . ?
C140 C141 Cu8 64.6(4) . . ?
C142 C141 Cu8 120.4(4) . . ?
C140 C141 Cu5 62.5(4) . . ?
C142 C141 Cu5 127.9(5) . . ?
Cu8 C141 Cu5 77.7(2) . . ?
C141 C142 C143 116.3(5) . . ?
C144 C143 C148 118.0(7) . . ?
C144 C143 C142 118.8(6) . . ?
C148 C143 C142 123.2(6) . . ?
C143 C144 C145 121.9(7) . . ?
C146 C145 C144 119.3(8) . . ?
C147 C146 C145 119.9(7) . . ?
C146 C147 C148 119.8(7) . . ?
C143 C148 C147 121.0(7) . . ?
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 C104 2.066(6) . ?
Cu1 C68 2.083(5) . ?
Cu1 C122 2.095(5) . ?
Cu1 Cu13 2.5195(10) . ?
Cu1 Cu8 2.6223(10) . ?
Cu1 Cu18 2.7888(11) . ?
Cu1 Cu11 2.8443(10) . ?
Cu2 C77 1.935(5) . ?
Cu2 C131 2.058(5) . ?
Cu2 C86 2.350(6) . ?
Cu2 C132 2.381(6) . ?
Cu2 Cu10 2.6235(10) . ?
Cu2 Cu11 2.7555(11) . ?
Cu2 Cu20 2.7574(10) . ?
Cu2 Cu9 2.8999(10) . ?
Cu2 Cu15 3.0597(10) . ?
Cu3 O12 1.956(4) . ?
Cu3 O11 1.964(4) . ?
Cu3 C87 1.979(5) . ?
Cu3 C86 2.021(5) . ?
Cu3 Cu11 2.8816(9) . ?
Cu4 C41 1.881(6) . ?
Cu4 C50 1.887(6) . ?
Cu4 Cu15 2.4806(10) . ?
Cu4 Cu10 2.4853(10) . ?
Cu4 Cu17 2.7265(10) . ?
Cu4 Cu19 2.7561(10) . ?
Cu5 C95 2.046(6) . ?
Cu5 C140 2.085(5) . ?
Cu5 C86 2.097(5) . ?
Cu5 C141 2.346(6) . ?
Cu5 Cu13 2.5018(10) . ?
Cu5 Cu11 2.5900(10) . ?
Cu5 Cu8 2.8773(10) . ?
Cu5 Cu20 2.9618(11) . ?
Cu6 O15 1.957(4) . ?
Cu6 O16 1.960(4) . ?
Cu6 C105 1.980(5) . ?
Cu6 C104 1.991(6) . ?
Cu6 Cu13 2.9289(11) . ?
Cu7 O7 1.942(4) . ?
Cu7 C69 1.945(5) . ?
Cu7 O8 1.953(4) . ?
Cu7 C68 1.992(5) . ?
Cu7 Cu8 3.0193(10) . ?
Cu8 C68 1.915(5) . ?
Cu8 C140 2.041(5) . ?
Cu8 C141 2.241(6) . ?
Cu8 C59 2.505(6) . ?
Cu8 Cu12 2.6030(10) . ?
Cu8 Cu20 2.7543(10) . ?
Cu9 O9 1.961(4) . ?
Cu9 O10 1.971(4) . ?
Cu9 C78 1.979(5) . ?
Cu9 C77 2.026(5) . ?
Cu10 C50 2.047(6) . ?
Cu10 C77 2.078(5) . ?
Cu10 C113 2.078(5) . ?
Cu10 C114 2.264(5) . ?
Cu10 Cu18 2.9096(11) . ?
Cu10 Cu12 2.9917(10) . ?
Cu11 C86 1.894(5) . ?
Cu11 C122 2.021(5) . ?
Cu11 C123 2.256(6) . ?
Cu11 Cu18 2.7051(10) . ?
Cu12 C59 1.930(5) . ?
Cu12 C113 2.034(5) . ?
Cu12 C114 2.290(5) . ?
Cu12 C68 2.350(6) . ?
Cu12 Cu15 2.5948(10) . ?
Cu12 Cu18 2.8565(10) . ?
Cu12 Cu14 2.8839(10) . ?
Cu13 C95 1.877(5) . ?
Cu13 C104 1.882(5) . ?
Cu13 Cu16 2.7226(10) . ?
Cu14 O5 1.957(4) . ?
Cu14 O6 1.969(4) . ?
Cu14 C60 1.976(5) . ?
Cu14 C59 2.020(5) . ?
Cu15 C41 2.061(6) . ?
Cu15 C59 2.090(5) . ?
Cu15 C131 2.095(5) . ?
Cu15 C132 2.519(5) . ?
Cu15 Cu20 2.7352(11) . ?
Cu16 O14 1.944(4) . ?
Cu16 O13 1.968(4) . ?
Cu16 C96 1.980(6) . ?
Cu16 C95 2.014(6) . ?
Cu17 O2 1.949(4) . ?
Cu17 O1 1.963(4) . ?
Cu17 C42 1.986(5) . ?
Cu17 C41 2.012(6) . ?
Cu18 C122 1.875(6) . ?
Cu18 C113 1.878(6) . ?
Cu19 O4 1.943(4) . ?
Cu19 O3 1.955(4) . ?
Cu19 C51 1.966(6) . ?
Cu19 C50 2.000(6) . ?
Cu20 C140 1.871(6) . ?
Cu20 C131 1.879(6) . ?
O1 C2 1.257(6) . ?
C2 C3 1.384(8) . ?
C2 C1 1.521(8) . ?
C3 C4 1.391(8) . ?
C4 O2 1.246(7) . ?
C4 C5 1.539(8) . ?
C1 F1 1.311(5) . ?
C1 F3 1.313(5) . ?
C1 F2 1.328(5) . ?
C5 F4 1.307(5) . ?
C5 F5 1.313(6) . ?
C5 F6 1.316(6) . ?
O3 C7 1.252(7) . ?
C7 C8 1.378(8) . ?
C7 C6 1.524(8) . ?
C8 C9 1.403(8) . ?
C9 O4 1.245(7) . ?
C9 C10 1.514(8) . ?
C6 F9 1.317(6) . ?
C6 F8 1.319(6) . ?
C6 F7 1.324(6) . ?
C10 F12A 1.289(6) . ?
C10 F11A 1.297(6) . ?
C10 F12 1.304(8) . ?
C10 F10 1.308(8) . ?
C10 F11 1.309(8) . ?
C10 F10A 1.322(6) . ?
O5 C12 1.258(6) . ?
C12 C13 1.387(8) . ?
C12 C11 1.523(8) . ?
C13 C14 1.369(7) . ?
C14 O6 1.267(6) . ?
C14 C15 1.533(8) . ?
C11 F13 1.286(6) . ?
C11 F13A 1.289(7) . ?
C11 F15A 1.313(8) . ?
C11 F14A 1.316(8) . ?
C11 F15 1.316(6) . ?
C11 F14 1.325(6) . ?
C15 F18 1.322(5) . ?
C15 F16 1.326(5) . ?
C15 F17 1.326(5) . ?
O7 C17 1.248(6) . ?
C17 C18 1.394(8) . ?
C17 C16 1.536(8) . ?
C18 C19 1.383(8) . ?
C19 O8 1.246(6) . ?
C19 C20 1.509(8) . ?
C16 F19 1.312(5) . ?
C16 F21 1.316(6) . ?
C16 F20 1.317(5) . ?
C20 F23 1.294(6) . ?
C20 F23A 1.294(7) . ?
C20 F24 1.304(7) . ?
C20 F24A 1.307(7) . ?
C20 F22 1.312(6) . ?
C20 F22A 1.314(7) . ?
O9 C22 1.263(6) . ?
C22 C23 1.371(7) . ?
C22 C21 1.547(8) . ?
C23 C24 1.398(8) . ?
C24 O10 1.247(6) . ?
C24 C25 1.513(8) . ?
C21 F25 1.319(5) . ?
C21 F26 1.321(5) . ?
C21 F27 1.329(5) . ?
C25 F28 1.280(5) . ?
C25 F29 1.304(6) . ?
C25 F30 1.314(6) . ?
O11 C27 1.260(6) . ?
C27 C28 1.373(8) . ?
C27 C26 1.534(8) . ?
C28 C29 1.395(7) . ?
C29 O12 1.252(6) . ?
C29 C30 1.516(8) . ?
C26 F31 1.300(5) . ?
C26 F32 1.311(6) . ?
C26 F33 1.327(6) . ?
C30 F35 1.306(5) . ?
C30 F34 1.313(5) . ?
C30 F36 1.313(5) . ?
O13 C32 1.243(7) . ?
C32 C33 1.382(8) . ?
C32 C31 1.539(8) . ?
C33 C34 1.377(8) . ?
C34 O14 1.247(7) . ?
C34 C35 1.539(9) . ?
C31 F37 1.301(5) . ?
C31 F39 1.319(5) . ?
C31 F38 1.329(5) . ?
C35 F40A 1.298(8) . ?
C35 F41 1.303(6) . ?
C35 F42A 1.306(8) . ?
C35 F41A 1.307(8) . ?
C35 F42 1.307(6) . ?
C35 F40 1.310(6) . ?
O15 C37 1.241(6) . ?
C37 C38 1.394(7) . ?
C37 C36 1.516(8) . ?
C38 C39 1.368(8) . ?
C39 O16 1.262(7) . ?
C39 C40 1.533(8) . ?
C36 F44 1.302(5) . ?
C36 F43 1.302(5) . ?
C36 F45 1.324(6) . ?
C40 F47 1.297(6) . ?
C40 F48 1.305(5) . ?
C40 F46 1.310(6) . ?
C41 C42 1.231(7) . ?
C42 C43 1.480(7) . ?
C43 C44 1.518(9) . ?
C44 C45 1.359(9) . ?
C44 C49 1.383(8) . ?
C45 C46 1.390(9) . ?
C46 C47 1.347(11) . ?
C47 C48 1.358(12) . ?
C48 C49 1.403(12) . ?
C50 C51 1.236(7) . ?
C51 C52 1.481(7) . ?
C52 C53 1.519(9) . ?
C53 C54 1.356(9) . ?
C53 C58 1.395(8) . ?
C54 C55 1.380(10) . ?
C55 C56 1.352(11) . ?
C56 C57 1.350(11) . ?
C57 C58 1.388(11) . ?
C59 C60 1.234(7) . ?
C60 C61 1.482(7) . ?
C61 C62 1.499(7) . ?
C62 C63A 1.386(10) . ?
C62 C67A 1.388(10) . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C63A C64A 1.390(10) . ?
C64A C65A 1.385(10) . ?
C65A C66A 1.389(10) . ?
C66A C67A 1.402(10) . ?
C68 C69 1.246(7) . ?
C69 C70 1.475(7) . ?
C70 C71 1.522(8) . ?
C71 C72 1.367(8) . ?
C71 C76 1.370(7) . ?
C72 C73 1.387(9) . ?
C73 C74 1.363(9) . ?
C74 C75 1.363(9) . ?
C75 C76 1.376(8) . ?
C77 C78 1.228(7) . ?
C78 C79 1.495(7) . ?
C79 C80 1.505(7) . ?
C80 C85 1.377(8) . ?
C80 C81 1.383(8) . ?
C81 C82 1.389(8) . ?
C82 C83 1.357(9) . ?
C83 C84 1.372(10) . ?
C84 C85 1.393(9) . ?
C86 C87 1.247(7) . ?
C87 C88 1.477(7) . ?
C88 C89 1.508(8) . ?
C89 C94 1.366(9) . ?
C89 C90 1.379(8) . ?
C90 C91 1.371(11) . ?
C91 C92 1.331(13) . ?
C92 C93 1.382(13) . ?
C93 C94 1.394(11) . ?
C95 C96 1.241(7) . ?
C96 C97 1.490(7) . ?
C97 C98 1.501(9) . ?
C98 C103 1.356(9) . ?
C98 C99 1.422(8) . ?
C99 C100 1.397(12) . ?
C100 C101 1.360(13) . ?
C101 C102 1.330(12) . ?
C102 C103 1.386(10) . ?
C104 C105 1.230(7) . ?
C105 C106 1.471(7) . ?
C106 C107 1.512(7) . ?
C107 C108 1.377(7) . ?
C107 C112 1.383(8) . ?
C108 C109 1.370(8) . ?
C109 C110 1.367(9) . ?
C110 C111 1.359(8) . ?
C111 C112 1.373(8) . ?
C113 C114 1.222(8) . ?
C114 C115 1.487(8) . ?
C115 C116 1.510(7) . ?
C116 C121 1.372(8) . ?
C116 C117 1.376(8) . ?
C117 C118 1.375(7) . ?
C118 C119 1.372(8) . ?
C119 C120 1.361(9) . ?
C120 C121 1.384(8) . ?
C122 C123 1.224(8) . ?
C123 C124 1.462(8) . ?
C124 C125 1.514(8) . ?
C125 C130 1.381(8) . ?
C125 C126 1.385(8) . ?
C126 C127 1.378(8) . ?
C127 C128 1.373(9) . ?
C128 C129 1.355(9) . ?
C129 C130 1.379(9) . ?
C131 C132 1.201(8) . ?
C132 C133 1.473(8) . ?
C133 C134 1.519(8) . ?
C134 C139 1.374(7) . ?
C134 C135 1.390(8) . ?
C135 C136 1.383(8) . ?
C136 C137 1.378(8) . ?
C137 C138 1.367(8) . ?
C138 C139 1.397(8) . ?
C140 C141 1.219(8) . ?
C141 C142 1.466(9) . ?
C142 C143 1.511(9) . ?
C143 C144 1.363(9) . ?
C143 C148 1.377(8) . ?
C144 C145 1.375(10) . ?
C145 C146 1.369(10) . ?
C146 C147 1.369(10) . ?
C147 C148 1.378(9) . ?
