#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:05:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179501 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339802.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_4339802
loop_
_publ_author_name
'Sevryugina, Yulia'
'Rogachev, Andrey Yu'
'Petrukhina, Marina A.'
_publ_section_title
;
 The first hexanuclear copper(I) carboxylate: X-ray crystal structure and
 reactivity in solution and gas-phase reactions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7870
_journal_page_last               7879
_journal_paper_doi               10.1021/ic7005327
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
;
 [Cu2 (O2 C F2 C6 H3)2 (C6 H5 C2 C6 H5)](C6 H6)
;
_chemical_formula_sum            'C48 H32 Cu2 F4 O4'
_chemical_formula_weight         875.82
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis-(3,5-difluorobenzoato-O,O')-
 bis-(diphenylacetylene)-dicopper(I,I), benzene solvate  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6060(9)
_cell_length_b                   18.9596(13)
_cell_length_c                   15.3574(11)
_cell_measurement_reflns_used    8455
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.20
_cell_volume                     3902.0(5)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.9445
_exptl_absorpt_correction_T_min  0.8643
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9139
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+1.9143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                5475
_reflns_number_total             9139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005327.cif
_cod_data_source_block           '[Cu2(O2C(3,5-F)2C6H3)2(C14H10)2](C6H6)_(3)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4339802
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'
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 0.84821(3) 0.02043(2) 0.61712(3) 0.03496(13) Uani 1 1 d . . .
O1 O 0.8303(2) 0.04112(13) 0.73848(16) 0.0407(6) Uani 1 1 d . . .
O2 O 0.81754(19) 0.11393(12) 0.56440(16) 0.0384(6) Uani 1 1 d . . .
C15 C 0.8894(3) -0.07800(19) 0.6058(2) 0.0344(8) Uani 1 1 d . . .
C16 C 0.8833(3) -0.04946(18) 0.5334(2) 0.0326(8) Uani 1 1 d . . .
C17 C 0.9023(3) -0.13409(18) 0.6715(2) 0.0345(8) Uani 1 1 d . . .
C19 C 0.9121(3) -0.1221(2) 0.7617(3) 0.0505(11) Uani 1 1 d . . .
H19 H 0.9119 -0.0752 0.7833 0.061 Uiso 1 1 calc R . .
C20 C 0.9222(4) -0.1776(3) 0.8202(3) 0.0632(13) Uani 1 1 d . . .
H20 H 0.9302 -0.1685 0.8818 0.076 Uiso 1 1 calc R . .
C21 C 0.9210(3) -0.2453(2) 0.7913(4) 0.0604(13) Uani 1 1 d . . .
H21 H 0.9253 -0.2832 0.8322 0.072 Uiso 1 1 calc R . .
C22 C 0.9137(4) -0.2586(2) 0.7033(4) 0.0740(16) Uani 1 1 d . . .
H22 H 0.9151 -0.3058 0.6829 0.089 Uiso 1 1 calc R . .
C23 C 0.9041(4) -0.2028(2) 0.6427(3) 0.0588(13) Uani 1 1 d . . .
H23 H 0.8987 -0.2124 0.5814 0.071 Uiso 1 1 calc R . .
C18 C 0.8917(3) -0.04284(18) 0.4412(2) 0.0316(8) Uani 1 1 d . . .
C24 C 0.8617(3) 0.01664(19) 0.3914(2) 0.0363(8) Uani 1 1 d . . .
H24 H 0.8337 0.0554 0.4178 0.044 Uiso 1 1 calc R . .
C25 C 0.8720(3) 0.0202(2) 0.3034(3) 0.0421(9) Uani 1 1 d . . .
H25 H 0.8504 0.0610 0.2696 0.051 Uiso 1 1 calc R . .
C26 C 0.9137(3) -0.0357(2) 0.2646(3) 0.0445(10) Uani 1 1 d . . .
H26 H 0.9214 -0.0332 0.2044 0.053 Uiso 1 1 calc R . .
C27 C 0.9437(3) -0.0950(2) 0.3135(3) 0.0496(11) Uani 1 1 d . . .
H27 H 0.9725 -0.1334 0.2871 0.059 Uiso 1 1 calc R . .
C28 C 0.9323(3) -0.0988(2) 0.4011(3) 0.0423(9) Uani 1 1 d . . .
H28 H 0.9523 -0.1403 0.4342 0.051 Uiso 1 1 calc R . .
Cu2 Cu 0.63915(3) 0.02292(2) 0.59070(3) 0.03410(13) Uani 1 1 d . . .
O3 O 0.6634(2) 0.04314(13) 0.71710(16) 0.0411(6) Uani 1 1 d . . .
O4 O 0.65038(19) 0.11868(12) 0.54581(16) 0.0374(6) Uani 1 1 d . . .
C29 C 0.6205(3) -0.07797(19) 0.5672(3) 0.0377(9) Uani 1 1 d . . .
C30 C 0.6143(3) -0.04693(18) 0.4959(3) 0.0351(8) Uani 1 1 d . . .
C31 C 0.6253(3) -0.13795(19) 0.6285(3) 0.0383(9) Uani 1 1 d . . .
C33 C 0.6351(3) -0.1303(2) 0.7180(3) 0.0585(12) Uani 1 1 d . . .
H33 H 0.6362 -0.0845 0.7434 0.070 Uiso 1 1 calc R . .
C34 C 0.6432(4) -0.1894(3) 0.7714(4) 0.0801(17) Uani 1 1 d . . .
H34 H 0.6516 -0.1836 0.8337 0.096 Uiso 1 1 calc R . .
C35 C 0.6396(4) -0.2548(3) 0.7375(4) 0.0739(17) Uani 1 1 d . . .
H35 H 0.6451 -0.2948 0.7753 0.089 Uiso 1 1 calc R . .
C36 C 0.6280(4) -0.2631(2) 0.6484(5) 0.0831(18) Uani 1 1 d . . .
H36 H 0.6248 -0.3091 0.6238 0.100 Uiso 1 1 calc R . .
C37 C 0.6208(4) -0.2044(2) 0.5928(3) 0.0640(13) Uani 1 1 d . . .
H37 H 0.6127 -0.2104 0.5306 0.077 Uiso 1 1 calc R . .
C32 C 0.6099(3) -0.04125(18) 0.4019(2) 0.0338(8) Uani 1 1 d . . .
C38 C 0.5918(3) 0.02214(19) 0.3561(2) 0.0378(8) Uani 1 1 d . . .
H38 H 0.5819 0.0642 0.3871 0.045 Uiso 1 1 calc R . .
C39 C 0.5882(3) 0.0239(2) 0.2650(3) 0.0444(9) Uani 1 1 d . . .
H39 H 0.5756 0.0672 0.2339 0.053 Uiso 1 1 calc R . .
C40 C 0.6028(3) -0.0365(2) 0.2200(3) 0.0453(10) Uani 1 1 d . . .
H40 H 0.5997 -0.0349 0.1577 0.054 Uiso 1 1 calc R . .
C41 C 0.6219(4) -0.0996(2) 0.2645(3) 0.0558(12) Uani 1 1 d . . .
H41 H 0.6320 -0.1414 0.2332 0.067 Uiso 1 1 calc R . .
C42 C 0.6264(3) -0.1013(2) 0.3551(3) 0.0509(11) Uani 1 1 d . . .
H42 H 0.6411 -0.1446 0.3858 0.061 Uiso 1 1 calc R . .
C1 C 0.7484(3) 0.04371(17) 0.7650(2) 0.0330(8) Uani 1 1 d . . .
C3 C 0.7521(3) 0.04621(17) 0.8635(2) 0.0315(8) Uani 1 1 d . . .
C5 C 0.8453(3) 0.04471(19) 0.9197(2) 0.0378(9) Uani 1 1 d . . .
C6 C 0.8432(3) 0.04490(19) 1.0087(3) 0.0401(9) Uani 1 1 d . . .
F1 F 0.93288(18) 0.04452(14) 1.06534(15) 0.0598(7) Uani 1 1 d . . .
C7 C 0.7581(3) 0.0466(2) 1.0454(3) 0.0418(9) Uani 1 1 d . . .
H7 H 0.7605 0.0470 1.1076 0.050 Uiso 1 1 calc R . .
C8 C 0.6694(3) 0.0476(2) 0.9874(3) 0.0408(9) Uani 1 1 d . . .
F2 F 0.58402(18) 0.04930(14) 1.02075(16) 0.0601(7) Uani 1 1 d . . .
C9 C 0.6636(3) 0.04742(18) 0.8974(2) 0.0356(8) Uani 1 1 d . . .
H9 H 0.6008 0.0481 0.8591 0.043 Uiso 1 1 calc R . .
C2 C 0.7350(3) 0.14393(17) 0.5420(2) 0.0313(8) Uani 1 1 d . . .
C4 C 0.7391(3) 0.21768(18) 0.5056(2) 0.0357(8) Uani 1 1 d . . .
C10 C 0.8301(3) 0.2464(2) 0.4962(3) 0.0437(10) Uani 1 1 d . . .
H10 H 0.8901 0.2206 0.5134 0.052 Uiso 1 1 calc R . .
C11 C 0.8317(3) 0.3130(2) 0.4617(3) 0.0534(11) Uani 1 1 d . . .
F3 F 0.9202(2) 0.34126(15) 0.4517(2) 0.0878(10) Uani 1 1 d . . .
C12 C 0.7468(4) 0.3522(2) 0.4362(3) 0.0617(13) Uani 1 1 d . . .
H12 H 0.7496 0.3983 0.4126 0.074 Uiso 1 1 calc R . .
C13 C 0.6587(4) 0.3224(2) 0.4460(3) 0.0560(12) Uani 1 1 d . . .
F4 F 0.5737(2) 0.35983(15) 0.4219(2) 0.0953(11) Uani 1 1 d . . .
C14 C 0.6517(3) 0.25531(19) 0.4796(3) 0.0427(10) Uani 1 1 d . . .
H14 H 0.5888 0.2356 0.4848 0.051 Uiso 1 1 calc R . .
C43 C 0.8085(7) 0.2068(5) 0.2253(7) 0.049(3) Uiso 0.60 1 d PD A 1
H43 H 0.8698 0.2021 0.2653 0.058 Uiso 0.60 1 calc PR A 1
C44 C 0.7164(9) 0.2090(5) 0.2599(7) 0.062(3) Uiso 0.60 1 d PD A 1
H44 H 0.7147 0.2088 0.3215 0.074 Uiso 0.60 1 calc PR A 1
C45 C 0.6340(8) 0.2114(6) 0.1989(8) 0.072(3) Uiso 0.60 1 d PD A 1
H45 H 0.5717 0.2119 0.2189 0.087 Uiso 0.60 1 calc PR A 1
C46 C 0.6323(7) 0.2132(5) 0.1080(7) 0.053(2) Uiso 0.60 1 d PD A 1
H46 H 0.5709 0.2135 0.0677 0.064 Uiso 0.60 1 calc PR A 1
C47 C 0.7213(7) 0.2146(4) 0.0785(5) 0.0459(18) Uiso 0.60 1 d PD A 1
H47 H 0.7217 0.2180 0.0168 0.055 Uiso 0.60 1 calc PR A 1
C48 C 0.8099(6) 0.2112(4) 0.1358(6) 0.0484(19) Uiso 0.60 1 d PD A 1
H48 H 0.8714 0.2119 0.1145 0.058 Uiso 0.60 1 calc PR A 1
C43X C 0.7487(11) 0.2085(7) 0.2574(9) 0.047(4) Uiso 0.40 1 d PD B 2
H43X H 0.7789 0.2061 0.3179 0.056 Uiso 0.40 1 calc PR B 2
C44X C 0.6383(9) 0.2102(7) 0.2374(8) 0.052(3) Uiso 0.40 1 d PD B 2
H44X H 0.5972 0.2126 0.2814 0.062 Uiso 0.40 1 calc PR B 2
C45X C 0.6031(8) 0.2082(6) 0.1517(10) 0.048(3) Uiso 0.40 1 d PD B 2
H45X H 0.5327 0.2067 0.1338 0.058 Uiso 0.40 1 calc PR B 2
C46X C 0.6620(14) 0.2079(8) 0.0852(9) 0.067(4) Uiso 0.40 1 d PD B 2
H46X H 0.6332 0.2071 0.0243 0.081 Uiso 0.40 1 calc PR B 2
C47X C 0.7622(14) 0.2088(10) 0.1123(13) 0.093(6) Uiso 0.40 1 d PD B 2
H47X H 0.8024 0.2084 0.0675 0.112 Uiso 0.40 1 calc PR B 2
C48X C 0.8104(12) 0.2101(10) 0.1974(14) 0.077(6) Uiso 0.40 1 d PD B 2
H48X H 0.8810 0.2119 0.2132 0.093 Uiso 0.40 1 calc PR B 2
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_publ_flag
O1 Cu1 C16 147.41(13) y
O1 Cu1 O2 99.14(10) y
C16 Cu1 O2 113.44(13) y
O1 Cu1 C15 111.02(13) y
C16 Cu1 C15 36.39(14) y
O2 Cu1 C15 149.81(13) y
O1 Cu1 Cu2 81.05(8) y
C16 Cu1 Cu2 105.79(10) y
O2 Cu1 Cu2 77.71(8) y
C15 Cu1 Cu2 107.51(11) y
C1 O1 Cu1 125.5(2) n
C2 O2 Cu1 129.8(2) n
C16 C15 C17 158.7(4) y
C16 C15 Cu1 71.7(2) y
C17 C15 Cu1 129.4(3) y
C15 C16 C18 157.2(4) y
C15 C16 Cu1 71.9(2) y
C18 C16 Cu1 130.8(3) y
C23 C17 C19 118.1(4) y
C23 C17 C15 118.4(4) y
C19 C17 C15 123.5(3) y
C20 C19 C17 120.6(4) y
C21 C20 C19 121.1(5) y
C20 C21 C22 119.6(4) y
C21 C22 C23 120.2(4) y
C17 C23 C22 120.5(4) y
C24 C18 C28 118.6(3) y
C24 C18 C16 123.1(3) y
C28 C18 C16 118.3(3) y
C25 C24 C18 120.6(3) y
C24 C25 C26 120.1(4) y
C27 C26 C25 119.7(4) y
C26 C27 C28 120.2(4) y
C27 C28 C18 120.8(4) y
O3 Cu2 C29 111.72(14) y
O3 Cu2 C30 148.52(14) y
C29 Cu2 C30 36.81(15) y
O3 Cu2 O4 99.10(10) y
C29 Cu2 O4 149.12(14) y
C30 Cu2 O4 112.34(13) y
O3 Cu2 Cu1 82.33(8) y
C29 Cu2 Cu1 96.10(11) y
C30 Cu2 Cu1 97.88(10) y
O4 Cu2 Cu1 85.85(8) y
C1 O3 Cu2 124.3(2) n
C2 O4 Cu2 119.8(2) n
C30 C29 C31 157.8(4) y
C30 C29 Cu2 71.6(2) y
C31 C29 Cu2 130.5(3) y
C29 C30 C32 155.7(4) y
C29 C30 Cu2 71.6(2) y
C32 C30 Cu2 132.0(3) y
C33 C31 C37 119.4(4) y
C33 C31 C29 123.2(4) y
C37 C31 C29 117.4(4) y
C31 C33 C34 119.7(5) y
C35 C34 C33 121.7(5) y
C34 C35 C36 119.1(5) y
C35 C36 C37 120.5(5) y
C31 C37 C36 119.6(5) y
C42 C32 C38 118.5(3) y
C42 C32 C30 118.5(3) y
C38 C32 C30 123.0(3) y
C39 C38 C32 120.1(4) y
C40 C39 C38 120.3(4) y
C39 C40 C41 120.4(4) y
C40 C41 C42 119.4(4) y
C41 C42 C32 121.3(4) y
O1 C1 O3 126.1(3) n
O1 C1 C3 116.8(3) n
O3 C1 C3 117.1(3) n
C9 C3 C5 121.2(3) n
C9 C3 C1 119.7(3) n
C5 C3 C1 119.1(3) n
C6 C5 C3 116.1(4) n
F1 C6 C5 117.6(4) n
F1 C6 C7 117.5(3) n
C5 C6 C7 124.9(4) n
C8 C7 C6 116.4(4) n
F2 C8 C7 118.3(3) n
F2 C8 C9 118.7(4) n
C7 C8 C9 123.0(4) n
C8 C9 C3 118.3(4) n
O2 C2 O4 126.8(3) n
O2 C2 C4 115.6(3) n
O4 C2 C4 117.6(3) n
C10 C4 C14 120.5(3) n
C10 C4 C2 119.6(3) n
C14 C4 C2 119.9(3) n
C11 C10 C4 118.5(4) n
F3 C11 C10 118.9(4) n
F3 C11 C12 118.4(4) n
C10 C11 C12 122.7(4) n
C13 C12 C11 117.3(4) n
F4 C13 C12 118.7(4) n
F4 C13 C14 118.3(4) n
C12 C13 C14 123.0(4) n
C13 C14 C4 118.0(4) n
C48 C43 C44 121.8(8) n
C45 C44 C43 114.9(9) n
C44 C45 C46 124.9(10) n
C47 C46 C45 118.1(8) n
C46 C47 C48 121.4(8) n
C47 C48 C43 118.8(7) n
C48X C43X C44X 125.9(13) n
C45X C44X C43X 112.7(10) n
C44X C45X C46X 124.8(11) n
C47X C46X C45X 116.6(13) n
C46X C47X C48X 126.0(16) n
C43X C48X C47X 113.8(15) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.961(3) y
Cu1 C16 1.962(4) y
Cu1 O2 1.964(2) y
Cu1 C15 1.965(4) y
Cu1 Cu2 2.8033(6) y
O1 C1 1.252(4) n
O2 C2 1.253(4) n
C15 C16 1.226(5) y
C15 C17 1.456(5) y
C16 C18 1.445(5) y
C17 C23 1.377(5) y
C17 C19 1.388(5) y
C19 C20 1.375(5) y
C20 C21 1.357(6) y
C21 C22 1.362(7) y
C22 C23 1.399(6) y
C18 C24 1.385(5) y
C18 C28 1.389(5) y
C24 C25 1.383(5) y
C25 C26 1.385(5) y
C26 C27 1.373(5) y
C27 C28 1.382(5) y
Cu2 O3 1.950(3) y
Cu2 C29 1.955(4) y
Cu2 C30 1.954(4) y
Cu2 O4 1.957(2) y
O3 C1 1.259(4) n
O4 C2 1.257(4) n
C29 C30 1.234(5) y
C29 C31 1.470(5) y
C30 C32 1.439(5) y
C31 C33 1.365(6) y
C31 C37 1.371(6) y
C33 C34 1.383(6) y
C34 C35 1.343(8) y
C35 C36 1.359(8) y
C36 C37 1.396(7) y
C32 C42 1.385(5) y
C32 C38 1.393(5) y
C38 C39 1.391(5) y
C39 C40 1.369(5) y
C40 C41 1.380(6) y
C41 C42 1.382(6) y
C1 C3 1.507(5) n
C3 C9 1.391(5) n
C3 C5 1.405(5) n
C5 C6 1.372(5) n
C6 F1 1.370(4) n
C6 C7 1.373(6) n
C7 C8 1.370(5) n
C8 F2 1.348(4) n
C8 C9 1.372(5) n
C2 C4 1.511(5) n
C4 C10 1.382(5) n
C4 C14 1.385(5) n
C10 C11 1.372(5) n
C11 F3 1.350(5) n
C11 C12 1.372(6) n
C12 C13 1.357(6) n
C13 F4 1.353(5) n
C13 C14 1.382(5) n
C43 C48 1.381(13) n
C43 C44 1.444(13) n
C44 C45 1.332(14) n
C45 C46 1.393(13) n
C46 C47 1.365(11) n
C47 C48 1.366(12) n
C43X C48X 1.350(18) n
C43X C44X 1.481(16) n
C44X C45X 1.321(16) n
C45X C46X 1.403(15) n
C46X C47X 1.354(16) n
C47X C48X 1.357(18) n
