#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012154.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_7012154
loop_
_publ_author_name
'Plieger, Paul G.'
'Parsons, Simon'
'Parkin, Andy'
'Tasker, Peter A.'
_publ_section_title
;
 Transport of metal salts; encapsulation of anions in dinuclear Cu(ii)
 complexes [Cu2L2SO4]SO4 and [Cu2L2BF4](BF4)3, where L =
 2,2???-[1,6-hexanediylbis[(methylimino)methylene]]bis[4-tert-butyl-6-(phenylazomethinyl)phenol]
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3928
_journal_paper_doi               10.1039/b208062a
_journal_year                    2002
_chemical_formula_moiety
'[Cu2(C44H60N4O2)2(BF4)](BF4)3(CH3OH)1.5(CH3CH2OCH2CH3)1.5(H2O)0.625'
_chemical_formula_sum            'C95.5 H134 B4 Cu2 F16 N8 O7.63'
_chemical_formula_weight         1990.43
_chemical_name_systematic
; 
[Cu2(C44H56O2N4)2(BF4)][BF4]3.1.5MeOH.1.5(Et2O).625H2O 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.040(3)
_cell_angle_beta                 106.749(3)
_cell_angle_gamma                101.869(3)
_cell_formula_units_Z            2
_cell_length_a                   13.636(3)
_cell_length_b                   18.598(4)
_cell_length_c                   22.746(5)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2
_cell_volume                     5395(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       Omega
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43070
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         21671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1559P)²+26.3841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3280
_reflns_number_gt                13735
_reflns_number_total             21671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208062a.txt
_cod_data_source_block           pgp532
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 
;
_cod_original_cell_volume        5394(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C95.50 H134 B4 Cu2 F16 N8 O7.63'
_cod_database_code               7012154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.41176(7) 0.07598(5) 0.13945(4) 0.0316(2) Uani 1 1 d . . .
C1A C 0.2803(6) 0.1683(4) 0.0674(3) 0.0326(15) Uani 1 1 d . . .
O1A O 0.2983(4) 0.1238(3) 0.1131(2) 0.0350(11) Uani 1 1 d . . .
C2A C 0.3465(6) 0.1874(4) 0.0291(3) 0.0348(16) Uani 1 1 d . . .
C21A C 0.4357(6) 0.1563(4) 0.0321(3) 0.0325(15) Uani 1 1 d . . .
H21A H 0.4725 0.1714 0.0029 0.039 Uiso 1 1 calc R . .
N2A N 0.4715(5) 0.1090(3) 0.0713(2) 0.0331(13) Uani 1 1 d . . .
C22A C 0.5637(6) 0.0859(4) 0.0651(3) 0.0322(15) Uani 1 1 d . . .
C23A C 0.5702(7) 0.0126(4) 0.0759(3) 0.0429(18) Uani 1 1 d . . .
H23A H 0.5151 -0.0200 0.0864 0.051 Uiso 1 1 calc R . .
C24A C 0.6566(8) -0.0124(5) 0.0715(4) 0.055(2) Uani 1 1 d . . .
H24A H 0.6604 -0.0622 0.0788 0.065 Uiso 1 1 calc R . .
C25A C 0.7375(9) 0.0340(6) 0.0565(4) 0.063(3) Uani 1 1 d . . .
H25A H 0.7972 0.0167 0.0542 0.076 Uiso 1 1 calc R . .
C26A C 0.7306(7) 0.1071(6) 0.0447(4) 0.054(2) Uani 1 1 d . . .
H26A H 0.7847 0.1390 0.0330 0.065 Uiso 1 1 calc R . .
C27A C 0.6455(7) 0.1327(5) 0.0502(3) 0.0454(19) Uani 1 1 d . . .
H27A H 0.6427 0.1828 0.0438 0.055 Uiso 1 1 calc R . .
C3A C 0.3200(6) 0.2368(4) -0.0180(3) 0.0334(15) Uani 1 1 d . . .
H3A H 0.3638 0.2486 -0.0439 0.040 Uiso 1 1 calc R . .
C4A C 0.2329(6) 0.2686(4) -0.0278(3) 0.0395(17) Uani 1 1 d . . .
C41A C 0.2056(7) 0.3230(5) -0.0776(3) 0.0441(19) Uani 1 1 d . . .
C42A C 0.1004(7) 0.2878(5) -0.1247(4) 0.050(2) Uani 1 1 d . . .
H42A H 0.0811 0.3225 -0.1562 0.075 Uiso 1 1 calc R . .
H42B H 0.0460 0.2757 -0.1039 0.075 Uiso 1 1 calc R . .
H42C H 0.1071 0.2427 -0.1442 0.075 Uiso 1 1 calc R . .
C43A C 0.2897(7) 0.3447(5) -0.1102(4) 0.052(2) Uani 1 1 d . . .
H43A H 0.3567 0.3671 -0.0800 0.077 Uiso 1 1 calc R . .
H43B H 0.2692 0.3803 -0.1407 0.077 Uiso 1 1 calc R . .
H43C H 0.2973 0.3009 -0.1310 0.077 Uiso 1 1 calc R . .
C44A C 0.1920(8) 0.3950(5) -0.0480(4) 0.056(2) Uani 1 1 d . . .
H44A H 0.2570 0.4171 -0.0160 0.083 Uiso 1 1 calc R . .
H44B H 0.1343 0.3830 -0.0296 0.083 Uiso 1 1 calc R . .
H44C H 0.1762 0.4300 -0.0798 0.083 Uiso 1 1 calc R . .
C5A C 0.1673(6) 0.2468(4) 0.0096(3) 0.0392(17) Uani 1 1 d . . .
H5A H 0.1057 0.2657 0.0030 0.047 Uiso 1 1 calc R . .
C6A C 0.1896(6) 0.1982(4) 0.0560(3) 0.0353(16) Uani 1 1 d . . .
C61A C 0.1214(6) 0.1785(4) 0.0981(3) 0.0367(16) Uani 1 1 d . . .
H61A H 0.1036 0.1243 0.1001 0.044 Uiso 1 1 calc R . .
H61B H 0.0554 0.1958 0.0819 0.044 Uiso 1 1 calc R . .
N6A N 0.1806(5) 0.2146(3) 0.1623(3) 0.0341(13) Uani 1 1 d . . .
H6A H 0.2494 0.2088 0.1710 0.041 Uiso 1 1 calc R . .
C62A C 0.1838(8) 0.2956(5) 0.1634(4) 0.050(2) Uani 1 1 d . . .
H62A H 0.1145 0.3038 0.1622 0.075 Uiso 1 1 calc R . .
H62B H 0.2031 0.3161 0.1277 0.075 Uiso 1 1 calc R . .
H62C H 0.2357 0.3197 0.2012 0.075 Uiso 1 1 calc R . .
C63A C 0.1363(6) 0.1780(4) 0.2111(3) 0.0391(17) Uani 1 1 d . . .
H63A H 0.0658 0.1880 0.2056 0.047 Uiso 1 1 calc R . .
H63B H 0.1284 0.1240 0.2059 0.047 Uiso 1 1 calc R . .
C64A C 0.2053(6) 0.2048(4) 0.2753(3) 0.0369(16) Uani 1 1 d . . .
H64A H 0.2000 0.2558 0.2841 0.044 Uiso 1 1 calc R . .
H64B H 0.2792 0.2053 0.2780 0.044 Uiso 1 1 calc R . .
C65A C 0.1724(6) 0.1549(4) 0.3232(3) 0.0389(17) Uani 1 1 d . . .
H65A H 0.1892 0.1063 0.3185 0.047 Uiso 1 1 calc R . .
H65B H 0.0955 0.1471 0.3151 0.047 Uiso 1 1 calc R . .
C1B C 0.5609(5) 0.0180(3) 0.2367(3) 0.0271(13) Uani 1 1 d . . .
O1B O 0.5429(4) 0.0615(3) 0.1906(2) 0.0339(11) Uani 1 1 d . . .
C2B C 0.4809(5) -0.0292(4) 0.2565(3) 0.0265(13) Uani 1 1 d . . .
C21B C 0.3705(5) -0.0357(4) 0.2257(3) 0.0309(14) Uani 1 1 d . . .
H21B H 0.3227 -0.0687 0.2416 0.037 Uiso 1 1 calc R . .
N2B N 0.3303(4) -0.0009(3) 0.1783(2) 0.0302(12) Uani 1 1 d . . .
C22B C 0.2166(6) -0.0183(4) 0.1547(3) 0.0386(17) Uani 1 1 d . . .
C23B C 0.1708(7) -0.0370(5) 0.0915(4) 0.048(2) Uani 1 1 d . . .
H23B H 0.2140 -0.0363 0.0652 0.057 Uiso 1 1 calc R . .
C24B C 0.0622(8) -0.0564(5) 0.0671(5) 0.066(3) Uani 1 1 d . . .
H24B H 0.0315 -0.0701 0.0245 0.079 Uiso 1 1 calc R . .
C25B C -0.0015(7) -0.0557(6) 0.1052(6) 0.069(3) Uani 1 1 d . . .
H25B H -0.0757 -0.0693 0.0890 0.083 Uiso 1 1 calc R . .
C26B C 0.0458(7) -0.0346(6) 0.1682(5) 0.062(3) Uani 1 1 d . . .
H26B H 0.0029 -0.0318 0.1941 0.075 Uiso 1 1 calc R . .
C27B C 0.1526(6) -0.0182(5) 0.1927(4) 0.048(2) Uani 1 1 d . . .
H27B H 0.1832 -0.0068 0.2356 0.058 Uiso 1 1 calc R . .
C3B C 0.5104(5) -0.0733(4) 0.3074(3) 0.0276(13) Uani 1 1 d . . .
H3B H 0.4571 -0.1049 0.3200 0.033 Uiso 1 1 calc R . .
C4B C 0.6140(6) -0.0714(4) 0.3387(3) 0.0315(15) Uani 1 1 d . . .
C41B C 0.6487(6) -0.1178(4) 0.3944(3) 0.0399(17) Uani 1 1 d . . .
C42B C 0.7128(9) -0.1702(6) 0.3775(5) 0.064(3) Uani 1 1 d . . .
H42D H 0.7753 -0.1411 0.3691 0.096 Uiso 1 1 calc R . .
H42E H 0.6694 -0.2017 0.3408 0.096 Uiso 1 1 calc R . .
H42F H 0.7340 -0.2010 0.4118 0.096 Uiso 1 1 calc R . .
C43B C 0.5535(7) -0.1633(5) 0.4110(4) 0.052(2) Uani 1 1 d . . .
H43D H 0.5779 -0.1906 0.4472 0.078 Uiso 1 1 calc R . .
H43E H 0.5105 -0.1980 0.3762 0.078 Uiso 1 1 calc R . .
H43F H 0.5115 -0.1302 0.4199 0.078 Uiso 1 1 calc R . .
C44B C 0.7182(8) -0.0680(6) 0.4503(4) 0.062(3) Uani 1 1 d . . .
H44D H 0.6790 -0.0340 0.4610 0.094 Uiso 1 1 calc R . .
H44E H 0.7803 -0.0398 0.4407 0.094 Uiso 1 1 calc R . .
H44F H 0.7402 -0.0980 0.4850 0.094 Uiso 1 1 calc R . .
C5B C 0.6912(5) -0.0253(4) 0.3186(3) 0.0333(15) Uani 1 1 d . . .
H5B H 0.7628 -0.0235 0.3398 0.040 Uiso 1 1 calc R . .
C6B C 0.6674(5) 0.0177(4) 0.2691(3) 0.0295(14) Uani 1 1 d . . .
C61B C 0.7510(6) 0.0664(4) 0.2463(3) 0.0372(16) Uani 1 1 d . . .
H61C H 0.8213 0.0627 0.2728 0.045 Uiso 1 1 calc R . .
H61D H 0.7443 0.0490 0.2038 0.045 Uiso 1 1 calc R . .
N6B N 0.7407(5) 0.1449(3) 0.2470(3) 0.0336(13) Uani 1 1 d . . .
H6B H 0.6709 0.1450 0.2270 0.040 Uiso 1 1 calc R . .
C62B C 0.7639(7) 0.1781(5) 0.3100(4) 0.047(2) Uani 1 1 d . . .
H62D H 0.7268 0.1444 0.3335 0.071 Uiso 1 1 calc R . .
H62E H 0.7407 0.2248 0.3078 0.071 Uiso 1 1 calc R . .
H62F H 0.8396 0.1871 0.3304 0.071 Uiso 1 1 calc R . .
C63B C 0.8056(6) 0.1912(4) 0.2109(3) 0.0388(17) Uani 1 1 d . . .
H63C H 0.7927 0.1657 0.1702 0.047 Uiso 1 1 calc R . .
H63D H 0.8811 0.1979 0.2333 0.047 Uiso 1 1 calc R . .
C64B C 0.7759(6) 0.2657(4) 0.2022(4) 0.0430(18) Uani 1 1 d . . .
H64C H 0.8077 0.2960 0.2415 0.052 Uiso 1 1 calc R . .
H64D H 0.6988 0.2583 0.1926 0.052 Uiso 1 1 calc R . .
C65B C 0.8103(6) 0.3086(4) 0.1512(4) 0.0422(18) Uani 1 1 d . . .
H65C H 0.7753 0.2803 0.1111 0.051 Uiso 1 1 calc R . .
H65D H 0.8870 0.3148 0.1594 0.051 Uiso 1 1 calc R . .
Cu2 Cu 0.56946(6) 0.40519(4) 0.34794(3) 0.0252(2) Uani 1 1 d . . .
C1C C 0.6844(5) 0.3043(4) 0.4203(3) 0.0239(13) Uani 1 1 d . . .
O1C O 0.5932(3) 0.3228(2) 0.39583(19) 0.0261(9) Uani 1 1 d . . .
C2C C 0.7802(5) 0.3403(4) 0.4113(3) 0.0311(15) Uani 1 1 d . . .
C21C C 0.7928(5) 0.4068(4) 0.3798(3) 0.0293(14) Uani 1 1 d . . .
H21C H 0.8617 0.4271 0.3779 0.035 Uiso 1 1 calc R . .
N2C N 0.7207(4) 0.4425(3) 0.3535(2) 0.0277(12) Uani 1 1 d . . .
C22C C 0.7552(5) 0.5104(4) 0.3281(3) 0.0293(14) Uani 1 1 d . . .
C23C C 0.8299(5) 0.5185(4) 0.2962(3) 0.0351(15) Uani 1 1 d . . .
H23C H 0.8589 0.4779 0.2897 0.042 Uiso 1 1 calc R . .
C24C C 0.8619(6) 0.5866(4) 0.2738(4) 0.0423(18) Uani 1 1 d . . .
H24C H 0.9140 0.5925 0.2530 0.051 Uiso 1 1 calc R . .
C25C C 0.8183(7) 0.6459(5) 0.2817(4) 0.050(2) Uani 1 1 d . . .
H25C H 0.8399 0.6919 0.2662 0.060 Uiso 1 1 calc R . .
C26C C 0.7433(7) 0.6370(4) 0.3123(4) 0.049(2) Uani 1 1 d . . .
H26C H 0.7132 0.6774 0.3177 0.059 Uiso 1 1 calc R . .
C27C C 0.7108(6) 0.5697(4) 0.3355(3) 0.0369(16) Uani 1 1 d . . .
H27C H 0.6587 0.5644 0.3563 0.044 Uiso 1 1 calc R . .
C3C C 0.8734(6) 0.3136(4) 0.4394(3) 0.0395(17) Uani 1 1 d . . .
H3C H 0.9373 0.3378 0.4326 0.047 Uiso 1 1 calc R . .
C4C C 0.8743(5) 0.2548(4) 0.4755(3) 0.0386(17) Uani 1 1 d . . .
C41C C 0.9752(6) 0.2278(6) 0.5080(4) 0.056(2) Uani 1 1 d . . .
C42C C 1.0716(7) 0.2744(8) 0.4937(6) 0.101(5) Uani 1 1 d . . .
H42G H 1.0637 0.2681 0.4497 0.152 Uiso 1 1 calc R . .
H42H H 1.1348 0.2584 0.5175 0.152 Uiso 1 1 calc R . .
H42I H 1.0778 0.3264 0.5049 0.152 Uiso 1 1 calc R . .
C43C C 0.9932(8) 0.2363(7) 0.5793(5) 0.074(3) Uani 1 1 d . . .
H43G H 1.0100 0.2887 0.5926 0.110 Uiso 1 1 calc R . .
H43H H 1.0515 0.2137 0.6009 0.110 Uiso 1 1 calc R . .
H43I H 0.9294 0.2118 0.5890 0.110 Uiso 1 1 calc R . .
C44C C 0.9611(9) 0.1483(7) 0.4888(6) 0.086(4) Uani 1 1 d . . .
H44G H 0.9033 0.1188 0.5016 0.128 Uiso 1 1 calc R . .
H44H H 1.0258 0.1315 0.5083 0.128 Uiso 1 1 calc R . .
H44I H 0.9450 0.1426 0.4440 0.128 Uiso 1 1 calc R . .
C5C C 0.7778(6) 0.2198(4) 0.4846(3) 0.0380(17) Uani 1 1 d . . .
H5C H 0.7764 0.1795 0.5102 0.046 Uiso 1 1 calc R . .
C6C C 0.6842(5) 0.2426(4) 0.4571(3) 0.0306(14) Uani 1 1 d . . .
C61C C 0.5822(5) 0.2045(4) 0.4670(3) 0.0302(14) Uani 1 1 d . . .
H61E H 0.5483 0.2413 0.4802 0.036 Uiso 1 1 calc R . .
H61F H 0.5956 0.1698 0.4999 0.036 Uiso 1 1 calc R . .
N6C N 0.5099(4) 0.1629(3) 0.4077(2) 0.0306(12) Uani 1 1 d . . .
H6C H 0.5137 0.1935 0.3758 0.037 Uiso 1 1 calc R . .
C62C C 0.5473(7) 0.0951(4) 0.3953(4) 0.048(2) Uani 1 1 d . . .
H62G H 0.6222 0.1086 0.3988 0.071 Uiso 1 1 calc R . .
H62H H 0.5080 0.0737 0.3537 0.071 Uiso 1 1 calc R . .
H62I H 0.5360 0.0590 0.4254 0.071 Uiso 1 1 calc R . .
C63C C 0.3966(5) 0.1411(4) 0.4062(3) 0.0335(15) Uani 1 1 d . . .
H63E H 0.3912 0.1122 0.4422 0.040 Uiso 1 1 calc R . .
H63F H 0.3566 0.1092 0.3686 0.040 Uiso 1 1 calc R . .
C64C C 0.3476(6) 0.2079(4) 0.4073(3) 0.0345(15) Uani 1 1 d . . .
H64E H 0.3685 0.2430 0.3782 0.041 Uiso 1 1 calc R . .
H64F H 0.3756 0.2330 0.4490 0.041 Uiso 1 1 calc R . .
C65C C 0.2276(6) 0.1874(5) 0.3902(3) 0.0401(17) Uani 1 1 d . . .
H65E H 0.2018 0.2320 0.3963 0.048 Uiso 1 1 calc R . .
H65F H 0.2072 0.1511 0.4186 0.048 Uiso 1 1 calc R . .
C1D C 0.4290(5) 0.4666(4) 0.2495(3) 0.0259(13) Uani 1 1 d . . .
O1D O 0.5217(3) 0.4499(3) 0.2731(2) 0.0291(10) Uani 1 1 d . . .
C2D C 0.3508(5) 0.4611(3) 0.2806(3) 0.0263(13) Uani 1 1 d . . .
C21D C 0.3682(5) 0.4409(3) 0.3436(3) 0.0254(13) Uani 1 1 d . . .
H21D H 0.3143 0.4435 0.3617 0.030 Uiso 1 1 calc R . .
N2D N 0.4503(4) 0.4195(3) 0.3781(2) 0.0230(10) Uani 1 1 d . . .
C22D C 0.4533(5) 0.4064(3) 0.4414(3) 0.0259(13) Uani 1 1 d . . .
C23D C 0.3633(5) 0.3810(4) 0.4595(3) 0.0330(15) Uani 1 1 d . . .
H23D H 0.2963 0.3712 0.4296 0.040 Uiso 1 1 calc R . .
C24D C 0.3717(6) 0.3700(4) 0.5214(3) 0.0382(16) Uani 1 1 d . . .
H24D H 0.3102 0.3531 0.5335 0.046 Uiso 1 1 calc R . .
C25D C 0.4708(6) 0.3838(4) 0.5658(3) 0.0410(17) Uani 1 1 d . . .
H25D H 0.4765 0.3764 0.6079 0.049 Uiso 1 1 calc R . .
C26D C 0.5593(6) 0.4083(4) 0.5475(3) 0.0391(17) Uani 1 1 d . . .
H26D H 0.6264 0.4167 0.5772 0.047 Uiso 1 1 calc R . .
C27D C 0.5518(5) 0.4207(4) 0.4864(3) 0.0311(14) Uani 1 1 d . . .
H27D H 0.6135 0.4391 0.4749 0.037 Uiso 1 1 calc R . .
C3D C 0.2514(5) 0.4775(4) 0.2496(3) 0.0291(14) Uani 1 1 d . . .
H3D H 0.1994 0.4724 0.2704 0.035 Uiso 1 1 calc R . .
C4D C 0.2287(5) 0.5004(4) 0.1905(3) 0.0333(15) Uani 1 1 d . . .
C41D C 0.1217(6) 0.5185(4) 0.1560(3) 0.0388(17) Uani 1 1 d . . .
C42D C 0.0491(6) 0.5146(6) 0.1976(4) 0.055(2) Uani 1 1 d . . .
H42J H 0.0790 0.5541 0.2303 0.083 Uiso 1 1 calc R . .
H42K H 0.0428 0.4668 0.2160 0.083 Uiso 1 1 calc R . .
H42L H -0.0204 0.5204 0.1730 0.083 Uiso 1 1 calc R . .
C43D C 0.1390(7) 0.5969(5) 0.1338(5) 0.062(3) Uani 1 1 d . . .
H43J H 0.0712 0.6079 0.1117 0.093 Uiso 1 1 calc R . .
H43K H 0.1832 0.6005 0.1063 0.093 Uiso 1 1 calc R . .
H43L H 0.1737 0.6322 0.1694 0.093 Uiso 1 1 calc R . .
C44D C 0.0675(8) 0.4637(7) 0.0997(5) 0.081(4) Uani 1 1 d . . .
H44J H 0.0605 0.4133 0.1131 0.121 Uiso 1 1 calc R . .
H44K H 0.1095 0.4700 0.0709 0.121 Uiso 1 1 calc R . .
H44L H -0.0023 0.4728 0.0793 0.121 Uiso 1 1 calc R . .
C5D C 0.3076(6) 0.5087(4) 0.1617(3) 0.0360(16) Uani 1 1 d . . .
H5D H 0.2933 0.5250 0.1212 0.043 Uiso 1 1 calc R . .
C6D C 0.4062(5) 0.4942(4) 0.1893(3) 0.0325(15) Uani 1 1 d . . .
C61D C 0.4924(6) 0.5063(4) 0.1594(3) 0.0384(17) Uani 1 1 d . . .
H61G H 0.5544 0.5413 0.1857 0.046 Uiso 1 1 calc R . .
H61H H 0.4689 0.5280 0.1193 0.046 Uiso 1 1 calc R . .
N6D N 0.5216(5) 0.4346(3) 0.1495(3) 0.0362(14) Uani 1 1 d . . .
H6D H 0.5275 0.4111 0.1860 0.043 Uiso 1 1 calc R . .
C62D C 0.4380(7) 0.3847(5) 0.1007(4) 0.055(2) Uani 1 1 d . . .
H62J H 0.3702 0.3813 0.1086 0.082 Uiso 1 1 calc R . .
H62K H 0.4540 0.3357 0.1012 0.082 Uiso 1 1 calc R . .
H62L H 0.4349 0.4045 0.0605 0.082 Uiso 1 1 calc R . .
C63D C 0.6283(6) 0.4466(5) 0.1386(3) 0.0418(18) Uani 1 1 d . . .
H63G H 0.6236 0.4654 0.0974 0.050 Uiso 1 1 calc R . .
H63H H 0.6792 0.4839 0.1697 0.050 Uiso 1 1 calc R . .
C64D C 0.6650(6) 0.3765(5) 0.1428(4) 0.0457(19) Uani 1 1 d . . .
H64G H 0.6229 0.3439 0.1059 0.055 Uiso 1 1 calc R . .
H64H H 0.6516 0.3519 0.1791 0.055 Uiso 1 1 calc R . .
C65D C 0.7818(6) 0.3850(5) 0.1479(4) 0.0429(18) Uani 1 1 d . . .
H65G H 0.8252 0.4163 0.1853 0.051 Uiso 1 1 calc R . .
H65H H 0.7966 0.4093 0.1117 0.051 Uiso 1 1 calc R . .
B1 B 0.4910(7) 0.2437(5) 0.2365(4) 0.0382(18) Uani 1 1 d . . .
F1 F 0.5169(4) 0.2103(3) 0.1891(2) 0.0560(13) Uani 1 1 d . . .
F2 F 0.5779(4) 0.3043(3) 0.2634(2) 0.0613(14) Uani 1 1 d . . .
F3 F 0.4772(6) 0.1950(3) 0.2797(3) 0.0802(18) Uani 1 1 d . . .
F4 F 0.4039(5) 0.2718(3) 0.2114(3) 0.0748(16) Uani 1 1 d . . .
B2 B 0.0393(7) 0.3341(6) 0.3110(4) 0.043(2) Uani 1 1 d . . .
F5 F 0.0434(4) 0.3255(4) 0.2513(3) 0.0696(16) Uani 1 1 d . . .
F6 F 0.1393(4) 0.3634(3) 0.3491(3) 0.0742(17) Uani 1 1 d . . .
F7 F 0.0039(4) 0.2658(3) 0.3306(3) 0.0711(16) Uani 1 1 d . . .
F8 F -0.0278(4) 0.3801(3) 0.3131(3) 0.0706(16) Uani 1 1 d . . .
B3 B 0.6993(8) 0.0662(5) 0.5995(5) 0.047(2) Uani 1 1 d . . .
F9 F 0.7077(5) 0.0263(3) 0.6518(2) 0.0679(15) Uani 1 1 d . . .
F10 F 0.6037(5) 0.0388(3) 0.5548(3) 0.0720(16) Uani 1 1 d . . .
F11 F 0.7021(7) 0.1381(3) 0.6125(4) 0.110(3) Uani 1 1 d . . .
F12 F 0.7783(5) 0.0645(5) 0.5749(3) 0.107(3) Uani 1 1 d . . .
B4 B 0.3910(11) 0.6349(7) 0.0320(5) 0.063(3) Uani 1 1 d . . .
F13 F 0.4041(6) 0.6987(3) 0.0006(3) 0.086(2) Uani 1 1 d . . .
F14 F 0.4440(6) 0.5865(4) 0.0151(3) 0.090(2) Uani 1 1 d . . .
F15 F 0.4305(7) 0.6526(4) 0.0945(3) 0.099(2) Uani 1 1 d . . .
F16 F 0.2869(7) 0.6021(6) 0.0177(4) 0.126(3) Uani 1 1 d . . .
C1H C 0.7744(11) -0.1271(9) 0.2021(7) 0.110(5) Uani 1 1 d . . .
H1HA H 0.7512 -0.1748 0.1786 0.165 Uiso 1 1 calc R . .
H1HB H 0.7904 -0.0881 0.1751 0.165 Uiso 1 1 calc R . .
H1HC H 0.7185 -0.1178 0.2183 0.165 Uiso 1 1 calc R . .
C2H C 0.8739(11) -0.1277(7) 0.2561(6) 0.087(4) Uani 1 1 d . . .
H2HA H 0.8588 -0.1680 0.2828 0.104 Uiso 1 1 calc R . .
H2HB H 0.9309 -0.1362 0.2400 0.104 Uiso 1 1 calc R . .
O3H O 0.9052(5) -0.0598(4) 0.2905(3) 0.0679(18) Uani 1 1 d . . .
C4H C 1.0012(9) -0.0519(7) 0.3381(6) 0.076(3) Uani 1 1 d . . .
H4HA H 1.0603 -0.0395 0.3203 0.092 Uiso 1 1 calc R . .
H4HB H 1.0044 -0.0992 0.3577 0.092 Uiso 1 1 calc R . .
C5H C 1.0122(8) 0.0066(6) 0.3855(6) 0.073(3) Uani 1 1 d . . .
H5HA H 1.0792 0.0107 0.4176 0.109 Uiso 1 1 calc R . .
H5HB H 0.9545 -0.0061 0.4038 0.109 Uiso 1 1 calc R . .
H5HC H 1.0101 0.0537 0.3664 0.109 Uiso 1 1 calc R . .
C1J C 0.8694(15) 0.2133(11) 0.7396(9) 0.060(5) Uiso 0.50 1 d P . .
H1JA H 0.9271 0.2163 0.7215 0.090 Uiso 0.50 1 calc PR . .
H1JB H 0.8252 0.1636 0.7313 0.090 Uiso 0.50 1 calc PR . .
H1JC H 0.8980 0.2245 0.7841 0.090 Uiso 0.50 1 calc PR . .
C2J C 0.8045(16) 0.2684(11) 0.7116(10) 0.063(5) Uiso 0.50 1 d P . .
H2JA H 0.8485 0.3189 0.7196 0.076 Uiso 0.50 1 calc PR . .
H2JB H 0.7757 0.2579 0.6665 0.076 Uiso 0.50 1 calc PR . .
O3J O 0.7220(9) 0.2626(7) 0.7385(5) 0.052(3) Uiso 0.50 1 d P . .
C4J C 0.6546(14) 0.3114(10) 0.7149(9) 0.055(4) Uiso 0.50 1 d P . .
H4JA H 0.6219 0.2996 0.6702 0.066 Uiso 0.50 1 calc PR . .
H4JB H 0.6966 0.3625 0.7208 0.066 Uiso 0.50 1 calc PR . .
C5J C 0.5714(15) 0.3069(10) 0.7451(9) 0.056(4) Uiso 0.50 1 d P . .
H5JA H 0.5276 0.3418 0.7278 0.084 Uiso 0.50 1 calc PR . .
H5JB H 0.6034 0.3190 0.7894 0.084 Uiso 0.50 1 calc PR . .
H5JC H 0.5281 0.2568 0.7383 0.084 Uiso 0.50 1 calc PR . .
O1M O 0.9046(7) 0.2240(5) -0.0207(4) 0.093(3) Uani 1 1 d . . .
C1M C 0.8897(9) 0.2860(6) 0.0037(5) 0.072(3) Uiso 1 1 d . . .
H1M1 H 0.9057 0.2838 0.0484 0.108 Uiso 1 1 calc R . .
H1M2 H 0.8166 0.2900 -0.0138 0.108 Uiso 1 1 calc R . .
H1M3 H 0.9361 0.3290 -0.0059 0.108 Uiso 1 1 calc R . .
O2M O 0.7516(10) 0.2000(6) -0.1396(5) 0.050(3) Uani 0.50 1 d PD . .
C2M C 0.6530(16) 0.1856(14) -0.1237(12) 0.085(7) Uiso 0.50 1 d PD . .
O1W O 0.874(2) 0.4420(16) 0.5771(13) 0.069(7) Uiso 0.25 1 d P A 1
O2W O 0.879(3) 0.494(2) 0.5472(16) 0.088(9) Uiso 0.25 1 d P B 2
O3W O 1.0000 0.5000 0.5000 0.059(9) Uiso 0.25 2 d SP . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
O1A Cu1 O1B 156.0(2) . . ?
O1A Cu1 N2B 92.0(2) . . ?
O1B Cu1 N2B 92.9(2) . . ?
O1A Cu1 N2A 94.4(2) . . ?
O1B Cu1 N2A 92.5(2) . . ?
N2B Cu1 N2A 151.2(2) . . ?
O1A C1A C6A 118.0(6) . . ?
O1A C1A C2A 123.8(6) . . ?
C6A C1A C2A 118.1(6) . . ?
C1A O1A Cu1 127.9(5) . . ?
C1A C2A C3A 118.7(6) . . ?
C1A C2A C21A 123.9(6) . . ?
C3A C2A C21A 117.2(6) . . ?
N2A C21A C2A 126.3(6) . . ?
C21A N2A C22A 116.0(6) . . ?
C21A N2A Cu1 123.0(5) . . ?
C22A N2A Cu1 120.8(4) . . ?
C27A C22A C23A 119.0(7) . . ?
C27A C22A N2A 123.5(7) . . ?
C23A C22A N2A 117.5(7) . . ?
C24A C23A C22A 120.1(8) . . ?
C25A C24A C23A 120.9(8) . . ?
C24A C25A C26A 119.2(8) . . ?
C27A C26A C25A 120.2(9) . . ?
C26A C27A C22A 120.6(8) . . ?
C4A C3A C2A 123.3(7) . . ?
C3A C4A C5A 116.4(6) . . ?
C3A C4A C41A 123.4(7) . . ?
C5A C4A C41A 120.2(7) . . ?
C43A C41A C4A 112.8(7) . . ?
C43A C41A C42A 109.7(7) . . ?
C4A C41A C42A 108.6(7) . . ?
C43A C41A C44A 107.8(7) . . ?
C4A C41A C44A 109.9(6) . . ?
C42A C41A C44A 107.9(7) . . ?
C6A C5A C4A 122.4(7) . . ?
C5A C6A C1A 120.9(7) . . ?
C5A C6A C61A 121.8(7) . . ?
C1A C6A C61A 117.3(6) . . ?
C6A C61A N6A 109.1(6) . . ?
C62A N6A C63A 111.7(6) . . ?
C62A N6A C61A 110.6(6) . . ?
C63A N6A C61A 112.1(6) . . ?
C64A C63A N6A 112.2(6) . . ?
C63A C64A C65A 110.8(6) . . ?
C64A C65A C65C 112.7(6) . . ?
O1B C1B C6B 117.9(6) . . ?
O1B C1B C2B 124.7(6) . . ?
C6B C1B C2B 117.4(6) . . ?
C1B O1B Cu1 128.4(4) . . ?
C3B C2B C1B 119.3(6) . . ?
C3B C2B C21B 118.4(6) . . ?
C1B C2B C21B 122.3(6) . . ?
N2B C21B C2B 126.3(6) . . ?
C21B N2B C22B 115.8(6) . . ?
C21B N2B Cu1 125.1(5) . . ?
C22B N2B Cu1 119.0(4) . . ?
C27B C22B C23B 119.6(8) . . ?
C27B C22B N2B 122.3(7) . . ?
C23B C22B N2B 118.1(7) . . ?
C24B C23B C22B 120.1(9) . . ?
C23B C24B C25B 120.1(9) . . ?
C24B C25B C26B 119.0(9) . . ?
C27B C26B C25B 121.0(9) . . ?
C26B C27B C22B 120.1(9) . . ?
C4B C3B C2B 122.1(6) . . ?
C3B C4B C5B 117.9(6) . . ?
C3B C4B C41B 123.4(6) . . ?
C5B C4B C41B 118.7(6) . . ?
C44B C41B C43B 108.7(7) . . ?
C44B C41B C4B 110.3(7) . . ?
C43B C41B C4B 111.3(6) . . ?
C44B C41B C42B 108.7(7) . . ?
C43B C41B C42B 109.6(7) . . ?
C4B C41B C42B 108.2(6) . . ?
C6B C5B C4B 122.7(6) . . ?
C5B C6B C1B 120.6(6) . . ?
C5B C6B C61B 122.7(6) . . ?
C1B C6B C61B 116.7(6) . . ?
N6B C61B C6B 110.9(6) . . ?
C62B N6B C61B 112.9(6) . . ?
C62B N6B C63B 111.5(6) . . ?
C61B N6B C63B 111.7(5) . . ?
N6B C63B C64B 109.6(6) . . ?
C63B C64B C65B 114.5(6) . . ?
C64B C65B C65D 110.9(6) . . ?
O1D Cu2 O1C 153.5(2) . . ?
O1D Cu2 N2D 93.7(2) . . ?
O1C Cu2 N2D 94.0(2) . . ?
O1D Cu2 N2C 93.1(2) . . ?
O1C Cu2 N2C 94.7(2) . . ?
N2D Cu2 N2C 145.7(2) . . ?
O1C C1C C2C 124.8(6) . . ?
O1C C1C C6C 116.9(5) . . ?
C2C C1C C6C 118.3(5) . . ?
C1C O1C Cu2 126.7(4) . . ?
C1C C2C C21C 123.7(5) . . ?
C1C C2C C3C 119.3(6) . . ?
C21C C2C C3C 116.8(6) . . ?
N2C C21C C2C 127.4(6) . . ?
C21C N2C C22C 116.4(5) . . ?
C21C N2C Cu2 122.2(5) . . ?
C22C N2C Cu2 121.3(4) . . ?
C27C C22C C23C 119.6(7) . . ?
C27C C22C N2C 118.0(6) . . ?
C23C C22C N2C 122.4(6) . . ?
C22C C23C C24C 119.7(7) . . ?
C25C C24C C23C 120.7(7) . . ?
C26C C25C C24C 119.3(7) . . ?
C25C C26C C27C 121.1(7) . . ?
C22C C27C C26C 119.7(7) . . ?
C4C C3C C2C 122.9(7) . . ?
C3C C4C C5C 117.1(6) . . ?
C3C C4C C41C 123.2(7) . . ?
C5C C4C C41C 119.7(6) . . ?
C44C C41C C42C 110.6(9) . . ?
C44C C41C C4C 109.3(8) . . ?
C42C C41C C4C 111.5(7) . . ?
C44C C41C C43C 109.5(8) . . ?
C42C C41C C43C 108.0(9) . . ?
C4C C41C C43C 107.9(7) . . ?
C6C C5C C4C 122.2(6) . . ?
C5C C6C C1C 120.2(6) . . ?
C5C C6C C61C 121.5(6) . . ?
C1C C6C C61C 118.3(6) . . ?
C6C C61C N6C 109.7(5) . . ?
C63C N6C C62C 109.2(5) . . ?
C63C N6C C61C 114.3(5) . . ?
C62C N6C C61C 110.4(6) . . ?
N6C C63C C64C 112.2(6) . . ?
C63C C64C C65C 112.9(6) . . ?
C64C C65C C65A 114.6(6) . . ?
O1D C1D C2D 124.6(5) . . ?
O1D C1D C6D 118.0(6) . . ?
C2D C1D C6D 117.4(6) . . ?
C1D O1D Cu2 127.5(4) . . ?
C1D C2D C3D 119.7(6) . . ?
C1D C2D C21D 122.7(6) . . ?
C3D C2D C21D 117.6(6) . . ?
N2D C21D C2D 126.8(6) . . ?
C21D N2D C22D 117.0(5) . . ?
C21D N2D Cu2 123.3(4) . . ?
C22D N2D Cu2 119.8(4) . . ?
C23D C22D C27D 119.0(6) . . ?
C23D C22D N2D 123.0(6) . . ?
C27D C22D N2D 118.0(6) . . ?
C22D C23D C24D 120.1(7) . . ?
C23D C24D C25D 120.3(7) . . ?
C26D C25D C24D 119.2(7) . . ?
C25D C26D C27D 121.0(7) . . ?
C26D C27D C22D 120.4(7) . . ?
C4D C3D C2D 122.2(6) . . ?
C3D C4D C5D 117.4(6) . . ?
C3D C4D C41D 123.1(6) . . ?
C5D C4D C41D 119.5(6) . . ?
C43D C41D C44D 108.9(8) . . ?
C43D C41D C42D 107.7(7) . . ?
C44D C41D C42D 109.3(8) . . ?
C43D C41D C4D 109.8(6) . . ?
C44D C41D C4D 109.2(6) . . ?
C42D C41D C4D 111.9(6) . . ?
C6D C5D C4D 123.4(6) . . ?
C5D C6D C1D 119.7(6) . . ?
C5D C6D C61D 123.2(6) . . ?
C1D C6D C61D 117.1(6) . . ?
C6D C61D N6D 110.2(6) . . ?
C62D N6D C61D 112.2(6) . . ?
C62D N6D C63D 112.8(6) . . ?
C61D N6D C63D 111.6(6) . . ?
C64D C63D N6D 110.2(6) . . ?
C63D C64D C65D 114.7(7) . . ?
C64D C65D C65B 109.9(7) . . ?
F3 B1 F4 112.3(7) . . ?
F3 B1 F1 110.8(7) . . ?
F4 B1 F1 109.0(7) . . ?
F3 B1 F2 110.2(7) . . ?
F4 B1 F2 108.3(7) . . ?
F1 B1 F2 106.1(6) . . ?
F5 B2 F7 109.2(8) . . ?
F5 B2 F8 109.8(7) . . ?
F7 B2 F8 109.9(7) . . ?
F5 B2 F6 109.1(7) . . ?
F7 B2 F6 108.4(7) . . ?
F8 B2 F6 110.3(8) . . ?
F12 B3 F11 107.3(9) . . ?
F12 B3 F9 112.0(8) . . ?
F11 B3 F9 111.2(8) . . ?
F12 B3 F10 108.8(8) . . ?
F11 B3 F10 106.7(8) . . ?
F9 B3 F10 110.7(7) . . ?
F16 B4 F15 109.6(9) . . ?
F16 B4 F14 109.0(10) . . ?
F15 B4 F14 109.6(10) . . ?
F16 B4 F13 110.0(10) . . ?
F15 B4 F13 109.3(10) . . ?
F14 B4 F13 109.4(9) . . ?
O3H C2H C1H 109.2(10) . . ?
C2H O3H C4H 114.0(9) . . ?
O3H C4H C5H 111.5(9) . . ?
O3J C2J C1J 108.0(16) . . ?
C2J O3J C4J 113.0(14) . . ?
O3J C4J C5J 112.5(15) . . ?
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 O1A 1.891(5) . ?
Cu1 O1B 1.903(5) . ?
Cu1 N2B 1.993(6) . ?
Cu1 N2A 1.993(6) . ?
C1A O1A 1.328(8) . ?
C1A C6A 1.416(10) . ?
C1A C2A 1.424(10) . ?
C2A C3A 1.426(9) . ?
C2A C21A 1.434(10) . ?
C21A N2A 1.318(8) . ?
N2A C22A 1.452(9) . ?
C22A C27A 1.392(11) . ?
C22A C23A 1.401(10) . ?
C23A C24A 1.381(12) . ?
C24A C25A 1.379(14) . ?
C25A C26A 1.402(13) . ?
C26A C27A 1.379(12) . ?
C3A C4A 1.394(10) . ?
C4A C5A 1.407(11) . ?
C4A C41A 1.535(9) . ?
C41A C43A 1.528(12) . ?
C41A C42A 1.537(12) . ?
C41A C44A 1.567(11) . ?
C5A C6A 1.398(10) . ?
C6A C61A 1.512(10) . ?
C61A N6A 1.526(9) . ?
N6A C62A 1.498(10) . ?
N6A C63A 1.510(9) . ?
C63A C64A 1.510(10) . ?
C64A C65A 1.537(10) . ?
C65A C65C 1.551(11) . ?
C1B O1B 1.323(7) . ?
C1B C6B 1.429(9) . ?
C1B C2B 1.434(9) . ?
C2B C3B 1.428(8) . ?
C2B C21B 1.446(9) . ?
C21B N2B 1.300(8) . ?
N2B C22B 1.452(9) . ?
C22B C27B 1.394(11) . ?
C22B C23B 1.404(11) . ?
C23B C24B 1.391(13) . ?
C24B C25B 1.395(15) . ?
C25B C26B 1.409(15) . ?
C26B C27B 1.369(12) . ?
C3B C4B 1.380(10) . ?
C4B C5B 1.400(10) . ?
C4B C41B 1.549(9) . ?
C41B C44B 1.521(12) . ?
C41B C43B 1.541(11) . ?
C41B C42B 1.551(11) . ?
C5B C6B 1.382(9) . ?
C6B C61B 1.518(9) . ?
C61B N6B 1.496(9) . ?
N6B C62B 1.480(9) . ?
N6B C63B 1.519(9) . ?
C63B C64B 1.520(11) . ?
C64B C65B 1.537(10) . ?
C65B C65D 1.545(11) . ?
Cu2 O1D 1.898(4) . ?
Cu2 O1C 1.908(4) . ?
Cu2 N2D 2.000(5) . ?
Cu2 N2C 2.003(5) . ?
C1C O1C 1.323(7) . ?
C1C C2C 1.411(9) . ?
C1C C6C 1.422(9) . ?
C2C C21C 1.434(9) . ?
C2C C3C 1.437(9) . ?
C21C N2C 1.303(8) . ?
N2C C22C 1.435(9) . ?
C22C C27C 1.394(10) . ?
C22C C23C 1.398(9) . ?
C23C C24C 1.398(10) . ?
C24C C25C 1.390(12) . ?
C25C C26C 1.377(12) . ?
C26C C27C 1.396(11) . ?
C3C C4C 1.368(10) . ?
C4C C5C 1.416(10) . ?
C4C C41C 1.546(10) . ?
C41C C44C 1.499(16) . ?
C41C C42C 1.537(13) . ?
C41C C43C 1.572(14) . ?
C5C C6C 1.402(10) . ?
C6C C61C 1.505(9) . ?
C61C N6C 1.520(9) . ?
N6C C63C 1.506(8) . ?
N6C C62C 1.508(9) . ?
C63C C64C 1.530(10) . ?
C64C C65C 1.534(10) . ?
C1D O1D 1.324(7) . ?
C1D C2D 1.426(9) . ?
C1D C6D 1.434(9) . ?
C2D C3D 1.431(9) . ?
C2D C21D 1.446(9) . ?
C21D N2D 1.307(8) . ?
N2D C22D 1.451(8) . ?
C22D C23D 1.397(9) . ?
C22D C27D 1.408(9) . ?
C23D C24D 1.398(10) . ?
C24D C25D 1.409(11) . ?
C25D C26D 1.379(11) . ?
C26D C27D 1.387(10) . ?
C3D C4D 1.377(9) . ?
C4D C5D 1.397(10) . ?
C4D C41D 1.549(9) . ?
C41D C43D 1.537(11) . ?
C41D C44D 1.538(13) . ?
C41D C42D 1.548(11) . ?
C5D C6D 1.392(10) . ?
C6D C61D 1.500(10) . ?
C61D N6D 1.503(10) . ?
N6D C62D 1.491(11) . ?
N6D C63D 1.517(9) . ?
C63D C64D 1.484(11) . ?
C64D C65D 1.538(10) . ?
B1 F3 1.364(10) . ?
B1 F4 1.368(10) . ?
B1 F1 1.408(9) . ?
B1 F2 1.442(10) . ?
B2 F5 1.384(11) . ?
B2 F7 1.385(11) . ?
B2 F8 1.385(10) . ?
B2 F6 1.386(10) . ?
B3 F12 1.356(11) . ?
B3 F11 1.361(12) . ?
B3 F9 1.391(11) . ?
B3 F10 1.397(12) . ?
B4 F16 1.367(15) . ?
B4 F15 1.380(13) . ?
B4 F14 1.381(13) . ?
B4 F13 1.393(12) . ?
C1H C2H 1.549(18) . ?
C2H O3H 1.403(14) . ?
O3H C4H 1.419(12) . ?
C4H C5H 1.486(16) . ?
C1J C2J 1.51(3) . ?
C2J O3J 1.41(2) . ?
O3J C4J 1.42(2) . ?
C4J C5J 1.47(2) . ?
O1M C1M 1.356(13) . ?
O2M C2M 1.464(17) . ?
