#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:48:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179425 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/22/4332220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332220
loop_
_publ_author_name
'Tretyakov, Eugene'
'Fokin, Sergei'
'Romanenko, Galina'
'Ikorskii, Vladimir'
'Vasilevsky, Sergei'
'Ovcharenko, Victor'
_publ_section_title
;
 2D and 3D Cu(hfac)2Complexes with Nitronyl Nitroxide Biradicals
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3671
_journal_page_last               3678
_journal_paper_doi               10.1021/ic060132e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C124 H92 Cu7 F84 N16 O36'
_chemical_formula_weight         4422.92
_chemical_name_systematic
; 
 ? 
;
_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                104.5490(10)
_cell_angle_beta                 93.6700(10)
_cell_angle_gamma                90.0080(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0531(6)
_cell_length_b                   14.9148(8)
_cell_length_c                   27.8636(15)
_cell_measurement_temperature    295(2)
_cell_volume                     4436.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19444
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.982
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2195
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         12707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          10.642
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0943P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                7338
_reflns_number_total             12707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060132esup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332220
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
Cu1 Cu 0.87744(6) 0.31609(4) 0.02113(2) 0.0512(2) Uani 1 1 d .
O1 O 0.7516(3) 0.3390(3) -0.02626(15) 0.0723(11) Uani 1 1 d .
C1 C 0.6588(17) 0.4141(9) -0.0887(9) 0.298(14) Uani 1 1 d .
F1 F 0.5301(11) 0.4004(11) -0.0617(6) 0.321(7) Uani 1 1 d .
F2 F 0.6092(9) 0.4850(5) -0.0866(4) 0.281(5) Uani 1 1 d .
F3 F 0.6198(15) 0.3400(6) -0.1064(4) 0.294(7) Uani 1 1 d .
C2 C 0.7219(6) 0.4164(5) -0.0330(3) 0.083(2) Uani 1 1 d .
C3 C 0.7628(7) 0.5018(5) -0.0045(3) 0.091(2) Uani 1 1 d .
H3A H 0.727(5) 0.564(4) -0.011(2) 0.10(2) Uiso 1 1 d .
C4 C 0.8470(6) 0.5118(4) 0.0356(3) 0.0652(17) Uani 1 1 d .
C5 C 0.8823(8) 0.6065(4) 0.0656(3) 0.086(2) Uani 1 1 d .
F4 F 0.8419(7) 0.6308(3) 0.1059(2) 0.203(4) Uani 1 1 d .
F5 F 0.8556(7) 0.6726(3) 0.0436(2) 0.180(3) Uani 1 1 d .
F6 F 0.9975(6) 0.6190(3) 0.0707(3) 0.210(4) Uani 1 1 d .
O2 O 0.8951(3) 0.4484(2) 0.05143(14) 0.0657(10) Uani 1 1 d .
Cu2 Cu 0.62105(6) 0.15229(5) 0.24698(3) 0.0624(2) Uani 1 1 d .
O3 O 0.9036(3) 0.1962(2) -0.02442(13) 0.0544(9) Uani 1 1 d .
C6 C 0.9968(6) 0.0642(4) -0.0675(3) 0.0762(19) Uani 1 1 d .
F7 F 0.9733(6) 0.0822(3) -0.10938(17) 0.146(2) Uani 1 1 d .
F8 F 1.0950(3) 0.0157(3) -0.06970(19) 0.141(2) Uani 1 1 d .
F9 F 0.9087(4) 0.0064(3) -0.06392(18) 0.1134(14) Uani 1 1 d .
C7 C 0.9974(5) 0.1486(3) -0.0239(2) 0.0524(14) Uani 1 1 d .
C8 C 1.0949(6) 0.1658(4) 0.0109(2) 0.0591(16) Uani 1 1 d .
H8A H 1.155(4) 0.129(3) 0.0062(16) 0.039(14) Uiso 1 1 d .
C9 C 1.1005(5) 0.2422(4) 0.0505(2) 0.0585(15) Uani 1 1 d .
C10 C 1.2116(7) 0.2578(5) 0.0863(3) 0.083(2) Uani 1 1 d .
F10 F 1.2726(5) 0.1859(4) 0.0866(2) 0.191(3) Uani 1 1 d .
F11 F 1.2848(5) 0.3146(5) 0.0775(2) 0.186(3) Uani 1 1 d .
F12 F 1.1883(5) 0.2906(5) 0.1311(2) 0.179(3) Uani 1 1 d .
O4 O 1.0240(3) 0.3053(2) 0.06128(13) 0.0607(10) Uani 1 1 d .
O5 O 0.6904(4) 0.0364(3) 0.25302(16) 0.0751(12) Uani 1 1 d .
C11 C 0.8352(12) -0.0820(9) 0.2527(7) 0.158(5) Uani 1 1 d .
F13 F 0.9379(8) -0.0965(6) 0.2582(6) 0.281(6) Uani 1 1 d .
F14 F 0.8054(14) -0.0831(7) 0.2968(4) 0.300(8) Uani 1 1 d .
F15 F 0.7790(13) -0.1448(5) 0.2303(5) 0.325(8) Uani 1 1 d .
C12 C 0.7963(8) 0.0121(4) 0.2442(3) 0.0774(19) Uani 1 1 d .
C13 C 0.8824(7) 0.0559(5) 0.2236(3) 0.083(2) Uani 1 1 d .
H13A H 0.950(5) 0.032(3) 0.2215(19) 0.053(17) Uiso 1 1 d .
C14 C 0.8609(6) 0.1390(4) 0.2129(2) 0.0615(15) Uani 1 1 d .
C15 C 0.9615(6) 0.1832(5) 0.1916(3) 0.0718(17) Uani 1 1 d .
F16 F 0.9251(4) 0.2153(4) 0.15472(19) 0.144(2) Uani 1 1 d .
F17 F 1.0102(4) 0.2542(3) 0.22583(17) 0.1198(14) Uani 1 1 d .
F18 F 1.0532(4) 0.1294(3) 0.1785(2) 0.1263(16) Uani 1 1 d .
O6 O 0.7668(3) 0.1858(2) 0.21841(13) 0.0588(9) Uani 1 1 d .
O7 O 0.4780(4) 0.1150(3) 0.27469(14) 0.0721(11) Uani 1 1 d .
C16 C 0.2795(8) 0.1073(8) 0.2941(4) 0.113(3) Uani 1 1 d .
F19 F 0.1805(6) 0.1511(5) 0.3015(3) 0.209(4) Uani 1 1 d .
F20 F 0.3048(6) 0.0813(7) 0.3311(3) 0.263(5) Uani 1 1 d .
F21 F 0.2408(7) 0.0366(6) 0.2614(3) 0.240(4) Uani 1 1 d .
C17 C 0.3788(6) 0.1571(5) 0.2768(2) 0.0731(17) Uani 1 1 d .
C18 C 0.3551(7) 0.2394(5) 0.2661(3) 0.0790(19) Uani 1 1 d .
H18A H 0.278(5) 0.256(3) 0.2655(18) 0.051(16) Uiso 1 1 d .
C19 C 0.4428(6) 0.2909(4) 0.2518(2) 0.0674(16) Uani 1 1 d .
C20 C 0.4118(7) 0.3846(5) 0.2418(3) 0.091(2) Uani 1 1 d .
F22 F 0.4703(5) 0.4520(3) 0.27378(19) 0.1370(18) Uani 1 1 d .
F23 F 0.4387(4) 0.3882(3) 0.19699(16) 0.1047(13) Uani 1 1 d .
F24 F 0.2938(4) 0.4036(3) 0.24508(19) 0.1311(17) Uani 1 1 d .
O8 O 0.5529(4) 0.2717(2) 0.24577(14) 0.0668(10) Uani 1 1 d .
Cu3 Cu 1.0000 0.5000 0.5000 0.0715(3) Uani 1 2 d S
O9 O 1.0551(4) 0.3756(3) 0.49539(16) 0.0813(12) Uani 1 1 d .
C21 C 1.1643(13) 0.2429(8) 0.4774(5) 0.151(5) Uani 1 1 d .
F31 F 1.2704(8) 0.2175(6) 0.4569(4) 0.242(5) Uani 1 1 d .
F32 F 1.2025(13) 0.2505(6) 0.5179(3) 0.297(6) Uani 1 1 d .
F33 F 1.1118(9) 0.1798(5) 0.4576(6) 0.313(7) Uani 1 1 d .
C22 C 1.1289(6) 0.3350(5) 0.4656(3) 0.0796(19) Uani 1 1 d .
C23 C 1.1685(8) 0.3613(6) 0.4252(3) 0.094(2) Uani 1 1 d .
H23A H 1.224(5) 0.328(4) 0.406(2) 0.077(19) Uiso 1 1 d .
C24 C 1.1312(6) 0.4423(6) 0.4138(2) 0.0778(19) Uani 1 1 d .
C25 C 1.1775(8) 0.4634(8) 0.3680(3) 0.107(3) Uani 1 1 d .
F34 F 1.1219(5) 0.4135(5) 0.32754(18) 0.174(3) Uani 1 1 d .
F35 F 1.2901(5) 0.4472(5) 0.3631(2) 0.169(2) Uani 1 1 d .
F36 F 1.1597(7) 0.5479(5) 0.3653(2) 0.188(3) Uani 1 1 d .
O10 O 1.0615(4) 0.5012(3) 0.43661(15) 0.0775(12) Uani 1 1 d .
Cu4 Cu 0.84414(7) 0.68368(6) 0.33000(3) 0.0858(3) Uani 1 1 d .
O11 O 0.7053(4) 0.7006(3) 0.36919(16) 0.0923(14) Uani 1 1 d .
C31 C 0.508(2) 0.710(4) 0.3908(7) 0.43(3) Uani 1 1 d .
F37 F 0.5157(15) 0.6233(15) 0.4062(6) 0.345(10) Uani 1 1 d .
F38 F 0.5303(7) 0.7516(10) 0.4321(3) 0.255(5) Uani 1 1 d .
F39 F 0.3984(6) 0.7000(10) 0.3787(3) 0.277(5) Uani 1 1 d .
C32 C 0.5980(8) 0.6945(6) 0.3524(3) 0.109(3) Uani 1 1 d .
C33 C 0.5545(8) 0.6853(7) 0.3052(4) 0.112(3) Uani 1 1 d .
H33A H 0.485(6) 0.681(4) 0.300(2) 0.07(2) Uiso 1 1 d .
C34 C 0.6256(7) 0.6778(4) 0.2654(3) 0.0727(17) Uani 1 1 d .
C35 C 0.5625(8) 0.6684(7) 0.2150(3) 0.095(2) Uani 1 1 d .
F40 F 0.6326(5) 0.6718(6) 0.1809(2) 0.208(4) Uani 1 1 d .
F41 F 0.5016(8) 0.5955(4) 0.1993(2) 0.226(4) Uani 1 1 d .
F42 F 0.4890(5) 0.7339(4) 0.2125(2) 0.165(2) Uani 1 1 d .
O12 O 0.7359(4) 0.6734(3) 0.26663(15) 0.0726(11) Uani 1 1 d .
O13 O 0.9202(5) 0.7866(3) 0.37803(17) 0.0919(14) Uani 1 1 d .
C36 C 1.0500(16) 0.9071(11) 0.4216(8) 0.186(6) Uani 1 1 d .
F43 F 0.9681(13) 0.9589(8) 0.4290(6) 0.326(8) Uani 1 1 d .
F44 F 1.1035(17) 0.8827(8) 0.4526(4) 0.369(10) Uani 1 1 d .
F45 F 1.1238(15) 0.9619(8) 0.4084(5) 0.327(8) Uani 1 1 d .
C37 C 1.0195(10) 0.8221(5) 0.3745(3) 0.102(3) Uani 1 1 d .
C38 C 1.0971(9) 0.7969(7) 0.3376(5) 0.106(3) Uani 1 1 d .
H38A H 1.151(7) 0.824(5) 0.330(3) 0.11(3) Uiso 1 1 d .
C39 C 1.0723(7) 0.7229(6) 0.2981(3) 0.095(2) Uani 1 1 d .
C40 C 1.1589(11) 0.7013(12) 0.2571(7) 0.176(6) Uani 1 1 d .
F46 F 1.2458(7) 0.7549(6) 0.2611(4) 0.265(5) Uani 1 1 d .
F47 F 1.1126(8) 0.6847(12) 0.2156(4) 0.323(8) Uani 1 1 d .
F48 F 1.2169(9) 0.6265(7) 0.2613(5) 0.275(6) Uani 1 1 d .
O14 O 0.9805(5) 0.6730(4) 0.2904(2) 0.124(2) Uani 1 1 d .
O1A O 0.5122(3) 0.1097(2) 0.16913(13) 0.0579(9) Uani 1 1 d .
N1A N 0.5394(4) 0.0469(3) 0.13081(16) 0.0473(10) Uani 1 1 d .
C1A C 0.4803(5) -0.0477(3) 0.1174(2) 0.0526(14) Uani 1 1 d .
C2A C 0.3521(6) -0.0335(6) 0.0976(3) 0.077(2) Uani 1 1 d .
H2AA H 0.306(6) 0.007(4) 0.124(3) 0.10(2) Uiso 1 1 d .
H2AB H 0.314(5) -0.089(4) 0.0884(18) 0.056(17) Uiso 1 1 d .
H2AC H 0.357(4) -0.010(4) 0.066(2) 0.069(17) Uiso 1 1 d .
C3A C 0.4762(8) -0.0845(6) 0.1634(3) 0.076(2) Uani 1 1 d .
H3AA H 0.430(6) -0.050(5) 0.186(3) 0.10(3) Uiso 1 1 d .
H3AB H 0.563(7) -0.109(5) 0.175(3) 0.12(3) Uiso 1 1 d .
H3AC H 0.439(5) -0.144(4) 0.154(2) 0.08(2) Uiso 1 1 d .
C4A C 0.5628(5) -0.0990(3) 0.0772(2) 0.0537(14) Uani 1 1 d .
C5A C 0.6713(8) -0.1437(6) 0.0978(4) 0.087(2) Uani 1 1 d .
H5AA H 0.727(5) -0.165(4) 0.071(2) 0.064(18) Uiso 1 1 d .
H5AB H 0.648(6) -0.193(5) 0.114(3) 0.11(3) Uiso 1 1 d .
H5AC H 0.718(7) -0.103(5) 0.123(3) 0.12(3) Uiso 1 1 d .
C6A C 0.4988(11) -0.1684(6) 0.0336(4) 0.086(2) Uani 1 1 d .
H6AA H 0.550(6) -0.197(5) 0.014(3) 0.11(3) Uiso 1 1 d .
H6AB H 0.452(5) -0.139(4) 0.016(2) 0.06(2) Uiso 1 1 d .
H6AC H 0.463(6) -0.207(5) 0.051(3) 0.12(3) Uiso 1 1 d .
N2A N 0.6114(3) -0.0201(3) 0.05958(16) 0.0458(10) Uani 1 1 d .
O2A O 0.6609(3) -0.0309(2) 0.01866(14) 0.0580(9) Uani 1 1 d .
C7A C 0.6036(4) 0.0605(3) 0.09416(18) 0.0427(12) Uani 1 1 d .
C8A C 0.6509(4) 0.1491(3) 0.09068(17) 0.0429(12) Uani 1 1 d .
C9A C 0.7344(4) 0.1656(4) 0.0588(2) 0.0455(13) Uani 1 1 d .
H9AA H 0.778(4) 0.124(3) 0.0352(18) 0.053(15) Uiso 1 1 d .
N3A N 0.7530(3) 0.2563(3) 0.06480(14) 0.0450(10) Uani 1 1 d .
N4A N 0.6810(4) 0.2976(3) 0.10095(15) 0.0450(10) Uani 1 1 d .
C41A C 0.6778(6) 0.3984(4) 0.1180(2) 0.0568(15) Uani 1 1 d .
H41A H 0.594(4) 0.413(3) 0.1354(18) 0.055(14) Uiso 1 1 d .
H41B H 0.682(3) 0.419(3) 0.0895(16) 0.032(12) Uiso 1 1 d .
C42A C 0.7809(6) 0.4399(4) 0.1549(2) 0.0580(15) Uani 1 1 d .
H42A H 0.793(4) 0.503(4) 0.1569(19) 0.069(17) Uiso 1 1 d .
H42B H 0.857(5) 0.415(4) 0.147(2) 0.065(18) Uiso 1 1 d .
C10A C 0.6200(5) 0.2350(4) 0.1171(2) 0.0486(13) Uani 1 1 d .
H10A H 0.572(3) 0.251(3) 0.1411(15) 0.026(12) Uiso 1 1 d .
C10B C 0.8204(6) 0.3887(5) 0.3085(2) 0.0683(17) Uani 1 1 d .
H10B H 0.821(4) 0.332(3) 0.2835(18) 0.052(14) Uiso 1 1 d .
C42B C 0.7664(6) 0.4260(5) 0.2062(2) 0.0595(15) Uani 1 1 d .
H42C H 0.701(4) 0.456(3) 0.2191(19) 0.054(17) Uiso 1 1 d .
H42D H 0.757(4) 0.356(4) 0.2016(19) 0.073(17) Uiso 1 1 d .
C41B C 0.8705(6) 0.4676(5) 0.2428(2) 0.0673(18) Uani 1 1 d .
H41C H 0.964(5) 0.426(4) 0.231(2) 0.090(18) Uiso 1 1 d .
H41D H 0.877(5) 0.522(4) 0.240(2) 0.07(2) Uiso 1 1 d .
N4B N 0.8457(4) 0.4642(3) 0.29330(16) 0.0623(12) Uani 1 1 d .
N3B N 0.8435(4) 0.5410(3) 0.33121(17) 0.0649(13) Uani 1 1 d .
C9B C 0.8184(6) 0.5105(5) 0.3700(2) 0.0682(18) Uani 1 1 d .
H9BA H 0.807(4) 0.550(3) 0.398(2) 0.055(16) Uiso 1 1 d .
C8B C 0.8029(5) 0.4145(4) 0.3576(2) 0.0595(15) Uani 1 1 d .
C7B C 0.7664(5) 0.3572(4) 0.3885(2) 0.0634(15) Uani 1 1 d .
O2B O 0.7332(4) 0.2201(3) 0.32612(16) 0.0945(15) Uani 1 1 d .
N2B N 0.7296(5) 0.2687(4) 0.37128(18) 0.0761(15) Uani 1 1 d .
C6B C 0.7450(12) 0.3033(9) 0.5055(3) 0.116(3) Uani 1 1 d .
H6BA H 0.836(6) 0.291(4) 0.502(2) 0.09(3) Uiso 1 1 d .
H6BB H 0.695(6) 0.247(5) 0.516(3) 0.12(2) Uiso 1 1 d .
H6BC H 0.739(6) 0.359(5) 0.529(3) 0.10(3) Uiso 1 1 d .
C5B C 0.5597(10) 0.3512(10) 0.4612(5) 0.151(4) Uani 1 1 d .
H5BA H 0.61(2) 0.374(17) 0.519(10) 0.53(15) Uiso 1 1 d .
H5BB H 0.507(7) 0.303(5) 0.466(3) 0.12(3) Uiso 1 1 d .
H5BC H 0.523(6) 0.350(5) 0.428(3) 0.11(3) Uiso 1 1 d .
C4B C 0.6905(7) 0.3113(5) 0.4554(2) 0.093(2) Uani 1 1 d .
C3B C 0.5889(17) 0.1632(13) 0.3969(4) 0.155(7) Uani 1 1 d .
H3BA H 0.654(9) 0.110(6) 0.380(4) 0.14(4) Uiso 1 1 d .
H3BB H 0.531(9) 0.212(7) 0.391(4) 0.16(5) Uiso 1 1 d .
H3BC H 0.568(8) 0.137(6) 0.427(4) 0.16(3) Uiso 1 1 d .
C2B C 0.8155(15) 0.1682(10) 0.4184(5) 0.140(5) Uani 1 1 d .
H2BA H 0.797(16) 0.123(10) 0.400(6) 0.26(9) Uiso 1 1 d .
H2BB H 0.797(8) 0.144(6) 0.449(4) 0.16(4) Uiso 1 1 d .
H2BC H 0.887(7) 0.216(6) 0.426(3) 0.14(4) Uiso 1 1 d .
C1B C 0.7024(8) 0.2244(6) 0.4124(3) 0.098(2) Uani 1 1 d .
N1B N 0.7588(4) 0.3817(4) 0.43734(18) 0.0705(14) Uani 1 1 d .
O1B O 0.7901(4) 0.4603(3) 0.46572(14) 0.0844(13) Uani 1 1 d .
C1W C 0.5707(4) 0.0438(3) 0.58171(14) 0.38(4) Uani 0.50 1 d PR
C2W C 0.5653(4) 0.0064(3) 0.53061(14) 0.90(17) Uani 0.50 1 d PR
C3W C 0.4565(4) 0.0057(3) 0.50254(14) 0.44(6) Uani 0.50 1 d PR
C4W C 0.3533(4) 0.0425(3) 0.52558(14) 0.28(2) Uani 0.50 1 d PR
C5W C 0.3587(4) 0.0798(3) 0.57668(14) 0.241(19) Uani 0.50 1 d PR
C6W C 0.4675(4) 0.0805(3) 0.60475(14) 0.256(19) Uani 0.50 1 d PR
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'
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
O4 Cu1 O1 168.57(16) . .
O4 Cu1 O3 91.51(15) . .
O1 Cu1 O3 88.64(16) . .
O4 Cu1 O2 85.13(16) . .
O1 Cu1 O2 90.60(16) . .
O3 Cu1 O2 158.76(15) . .
O4 Cu1 N3A 96.01(15) . .
O1 Cu1 N3A 95.39(15) . .
O3 Cu1 N3A 92.90(14) . .
O2 Cu1 N3A 108.30(15) . .
O4 Cu1 C9 21.06(15) . .
O1 Cu1 C9 155.08(18) . .
O3 Cu1 C9 70.62(16) . .
O2 Cu1 C9 103.71(16) . .
N3A Cu1 C9 99.20(14) . .
C2 O1 Cu1 126.5(4) . .
F3 C1 F2 127.2(14) . .
F3 C1 C2 108.3(13) . .
F2 C1 C2 108.4(16) . .
F3 C1 F1 71.3(15) . .
F2 C1 F1 77.2(16) . .
C2 C1 F1 82.8(16) . .
C1 F1 F3 39.9(6) . .
C1 F3 F1 68.8(15) . .
O1 C2 C3 126.3(6) . .
O1 C2 C1 115.4(7) . .
C3 C2 C1 116.2(7) . .
O1 C2 Cu1 33.0(3) . .
C3 C2 Cu1 93.6(4) . .
C1 C2 Cu1 143.5(7) . .
C4 C3 C2 122.6(6) . .
C4 C3 Cu1 61.2(3) . .
C2 C3 Cu1 61.5(4) . .
O2 C4 C3 126.7(6) . .
O2 C4 C5 114.0(6) . .
C3 C4 C5 119.2(6) . .
O2 C4 Cu1 33.1(3) . .
C3 C4 Cu1 93.8(4) . .
C5 C4 Cu1 147.1(5) . .
F4 C5 F6 108.7(9) . .
F4 C5 F5 105.3(7) . .
F6 C5 F5 98.0(7) . .
F4 C5 C4 116.5(6) . .
F6 C5 C4 112.1(6) . .
F5 C5 C4 114.4(7) . .
C5 F6 Cu1 115.9(6) . 2_765
C4 O2 Cu1 126.5(4) . .
O5 Cu2 O8 176.11(17) . .
O5 Cu2 O7 86.69(19) . .
O8 Cu2 O7 92.16(17) . .
O5 Cu2 O6 91.61(17) . .
O8 Cu2 O6 89.59(16) . .
O7 Cu2 O6 178.17(17) . .
O5 Cu2 O1A 102.51(15) . .
O8 Cu2 O1A 81.12(14) . .
O7 Cu2 O1A 86.98(14) . .
O6 Cu2 O1A 92.75(14) . .
O5 Cu2 O2B 85.54(17) . .
O8 Cu2 O2B 90.91(16) . .
O7 Cu2 O2B 96.61(16) . .
O6 Cu2 O2B 83.91(15) . .
O1A Cu2 O2B 171.39(13) . .
C7 O3 Cu1 125.2(3) . .
F7 C6 F8 108.8(7) . .
F7 C6 F9 104.6(6) . .
F8 C6 F9 105.0(6) . .
F7 C6 C7 113.7(6) . .
F8 C6 C7 114.6(5) . .
F9 C6 C7 109.3(6) . .
O3 C7 C8 127.5(5) . .
O3 C7 C6 112.7(5) . .
C8 C7 C6 119.8(5) . .
O3 C7 Cu1 33.8(2) . .
C8 C7 Cu1 93.9(4) . .
C6 C7 Cu1 146.1(4) . .
C9 C8 C7 121.9(5) . .
C9 C8 Cu1 60.7(3) . .
C7 C8 Cu1 61.2(3) . .
O4 C9 C8 128.1(5) . .
O4 C9 C10 113.0(6) . .
C8 C9 C10 118.9(6) . .
O4 C9 Cu1 33.7(2) . .
C8 C9 Cu1 94.5(4) . .
C10 C9 Cu1 146.4(5) . .
F11 C10 F12 104.9(7) . .
F11 C10 F10 105.5(7) . .
F12 C10 F10 104.7(7) . .
F11 C10 C9 112.1(6) . .
F12 C10 C9 113.7(6) . .
F10 C10 C9 115.0(6) . .
C9 O4 Cu1 125.3(4) . .
C12 O5 Cu2 125.2(4) . .
F15 C11 F13 114.1(18) . .
F15 C11 F14 98.7(11) . .
F13 C11 F14 97.5(12) . .
F15 C11 C12 115.7(9) . .
F13 C11 C12 119.3(9) . .
F14 C11 C12 106.9(14) . .
O5 C12 C13 128.1(6) . .
O5 C12 C11 117.2(8) . .
C13 C12 C11 114.5(9) . .
O5 C12 Cu2 33.8(3) . .
C13 C12 Cu2 94.5(4) . .
C11 C12 Cu2 150.9(7) . .
C14 C13 C12 121.6(7) . .
C14 C13 Cu2 61.3(4) . .
C12 C13 Cu2 60.4(4) . .
O6 C14 C13 128.2(6) . .
O6 C14 C15 113.7(5) . .
C13 C14 C15 118.2(6) . .
O6 C14 Cu2 34.1(3) . .
C13 C14 Cu2 94.1(5) . .
C15 C14 Cu2 147.8(5) . .
F16 C15 F18 108.2(6) . .
F16 C15 F17 106.1(6) . .
F18 C15 F17 103.8(5) . .
F16 C15 C14 113.6(5) . .
F18 C15 C14 114.5(6) . .
F17 C15 C14 109.9(5) . .
C14 O6 Cu2 124.9(4) . .
C17 O7 Cu2 124.2(4) . .
F20 C16 F21 106.1(11) . .
F20 C16 F19 106.1(9) . .
F21 C16 F19 99.4(9) . .
F20 C16 C17 115.6(8) . .
F21 C16 C17 112.5(8) . .
F19 C16 C17 115.5(9) . .
O7 C17 C18 127.9(6) . .
O7 C17 C16 113.1(7) . .
C18 C17 C16 119.0(8) . .
O7 C17 Cu2 34.4(3) . .
C18 C17 Cu2 93.7(4) . .
C16 C17 Cu2 147.0(6) . .
C17 C18 C19 122.4(7) . .
C17 C18 Cu2 61.5(4) . .
C19 C18 Cu2 61.2(4) . .
O8 C19 C18 128.2(6) . .
O8 C19 C20 111.7(6) . .
C18 C19 C20 120.1(6) . .
O8 C19 Cu2 34.7(2) . .
C18 C19 Cu2 93.7(4) . .
C20 C19 Cu2 145.9(5) . .
F22 C20 F23 107.9(7) . .
F22 C20 F24 106.4(6) . .
F23 C20 F24 106.6(7) . .
F22 C20 C19 111.3(7) . .
F23 C20 C19 111.7(5) . .
F24 C20 C19 112.6(6) . .
C19 O8 Cu2 123.5(4) . .
O9 Cu3 O9 180.0(3) 2_766 .
O9 Cu3 O10 92.16(19) 2_766 2_766
O9 Cu3 O10 87.84(19) . 2_766
O9 Cu3 O10 87.84(19) 2_766 .
O9 Cu3 O10 92.16(19) . .
O10 Cu3 O10 180.000(1) 2_766 .
O9 Cu3 O1B 97.73(17) 2_766 2_766
O9 Cu3 O1B 82.27(17) . 2_766
O10 Cu3 O1B 94.56(15) 2_766 2_766
O10 Cu3 O1B 85.44(15) . 2_766
O9 Cu3 O1B 82.27(17) 2_766 .
O9 Cu3 O1B 97.73(17) . .
O10 Cu3 O1B 85.44(15) 2_766 .
O10 Cu3 O1B 94.56(15) . .
O1B Cu3 O1B 180.000(1) 2_766 .
C22 O9 Cu3 124.4(5) . .
F33 C21 F32 119.8(19) . .
F33 C21 F31 96.7(10) . .
F32 C21 F31 95.1(11) . .
F33 C21 C22 118.0(9) . .
F32 C21 C22 114.0(9) . .
F31 C21 C22 107.2(13) . .
O9 C22 C23 127.6(7) . .
O9 C22 C21 109.6(8) . .
C23 C22 C21 122.6(9) . .
O9 C22 Cu3 34.3(3) . .
C23 C22 Cu3 93.9(5) . .
C21 C22 Cu3 143.4(7) . .
C22 C23 C24 121.9(7) . .
C22 C23 Cu3 60.9(4) . .
C24 C23 Cu3 61.1(4) . .
O10 C24 C23 127.8(7) . .
O10 C24 C25 114.6(7) . .
C23 C24 C25 117.6(7) . .
O10 C24 Cu3 34.4(3) . .
C23 C24 Cu3 93.6(5) . .
C25 C24 Cu3 148.6(6) . .
F35 C25 F36 107.5(9) . .
F35 C25 F34 105.4(7) . .
F36 C25 F34 103.9(8) . .
F35 C25 C24 113.7(8) . .
F36 C25 C24 113.8(7) . .
F34 C25 C24 111.7(8) . .
C24 O10 Cu3 124.3(4) . .
O14 Cu4 O11 177.1(2) . .
O14 Cu4 O13 90.7(2) . .
O11 Cu4 O13 88.1(2) . .
O14 Cu4 O12 87.9(2) . .
O11 Cu4 O12 90.97(19) . .
O13 Cu4 O12 133.07(18) . .
O14 Cu4 N3B 94.2(2) . .
O11 Cu4 N3B 88.7(2) . .
O13 Cu4 N3B 128.05(19) . .
O12 Cu4 N3B 98.81(16) . .
O14 Cu4 C32 158.0(3) . .
O11 Cu4 C32 21.0(2) . .
O13 Cu4 C32 103.9(2) . .
O12 Cu4 C32 70.1(2) . .
N3B Cu4 C32 89.7(2) . .
C32 O11 Cu4 125.3(5) . .
F38 C31 F39 114(3) . .
F38 C31 F37 90(2) . .
F39 C31 F37 94(3) . .
F38 C31 C32 122.8(17) . .
F39 C31 C32 120.6(14) . .
F37 C31 C32 101(3) . .
O11 C32 C33 128.5(8) . .
O11 C32 C31 114.5(10) . .
C33 C32 C31 116.7(11) . .
O11 C32 Cu4 33.7(3) . .
C33 C32 Cu4 95.0(6) . .
C31 C32 Cu4 148.2(9) . .
C32 C33 C34 124.5(8) . .
C32 C33 Cu4 60.5(5) . .
C34 C33 Cu4 64.0(4) . .
O12 C34 C33 126.3(7) . .
O12 C34 C35 115.9(7) . .
C33 C34 C35 117.8(7) . .
O12 C34 Cu4 35.6(3) . .
C33 C34 Cu4 90.7(5) . .
C35 C34 Cu4 151.4(6) . .
F41 C35 F40 105.9(9) . .
F41 C35 F42 105.4(8) . .
F40 C35 F42 101.6(7) . .
F41 C35 C34 113.9(7) . .
F40 C35 C34 114.6(7) . .
F42 C35 C34 114.3(7) . .
C34 O12 Cu4 124.1(4) . .
C37 O13 Cu4 125.3(6) . .
F43 C36 F44 123(3) . .
F43 C36 F45 96.9(17) . .
F44 C36 F45 104.7(15) . .
F43 C36 C37 111.6(13) . .
F44 C36 C37 110.8(14) . .
F45 C36 C37 107.4(16) . .
O13 C37 C38 128.5(8) . .
O13 C37 C36 110.0(11) . .
C38 C37 C36 121.5(11) . .
O13 C37 Cu4 33.7(3) . .
C38 C37 Cu4 94.8(6) . .
C36 C37 Cu4 143.7(10) . .
C39 C38 C37 121.4(8) . .
C39 C38 Cu4 61.0(5) . .
C37 C38 Cu4 60.4(5) . .
O14 C39 C38 126.2(9) . .
O14 C39 C40 114.8(9) . .
C38 C39 C40 118.8(9) . .
O14 C39 Cu4 32.1(4) . .
C38 C39 Cu4 94.1(6) . .
C40 C39 Cu4 146.7(7) . .
F47 C40 F46 110(2) . .
F47 C40 F48 106.7(14) . .
F46 C40 F48 99.5(12) . .
F47 C40 C39 115.4(11) . .
F46 C40 C39 116.7(11) . .
F48 C40 C39 106.7(16) . .
C39 O14 Cu4 127.8(5) . .
N1A O1A Cu2 127.3(3) . .
O1A N1A C7A 125.6(4) . .
O1A N1A C1A 121.9(4) . .
C7A N1A C1A 111.5(4) . .
O1A N1A Cu2 34.63(19) . .
C7A N1A Cu2 120.0(3) . .
C1A N1A Cu2 121.2(3) . .
N1A C1A C3A 110.0(5) . .
N1A C1A C2A 105.2(5) . .
C3A C1A C2A 110.0(6) . .
N1A C1A C4A 100.1(4) . .
C3A C1A C4A 116.5(5) . .
C2A C1A C4A 113.9(5) . .
N2A C4A C5A 106.7(5) . .
N2A C4A C6A 109.3(5) . .
C5A C4A C6A 110.0(7) . .
N2A C4A C1A 101.1(4) . .
C5A C4A C1A 113.4(5) . .
C6A C4A C1A 115.5(6) . .
O2A N2A C7A 125.6(4) . .
O2A N2A C4A 123.1(4) . .
C7A N2A C4A 111.1(4) . .
N1A C7A N2A 109.2(4) . .
N1A C7A C8A 125.4(4) . .
N2A C7A C8A 125.3(5) . .
C10A C8A C9A 104.7(5) . .
C10A C8A C7A 127.5(5) . .
C9A C8A C7A 127.8(5) . .
N3A C9A C8A 111.2(5) . .
N3A C9A Cu1 35.4(2) . .
C8A C9A Cu1 146.6(4) . .
C9A N3A N4A 105.0(4) . .
C9A N3A Cu1 124.1(3) . .
N4A N3A Cu1 130.9(3) . .
C10A N4A N3A 111.1(4) . .
C10A N4A C41A 128.2(5) . .
N3A N4A C41A 120.7(4) . .
C10A N4A Cu1 142.0(3) . .
N3A N4A Cu1 30.9(2) . .
C41A N4A Cu1 89.8(3) . .
N4A C41A C42A 113.7(5) . .
C41A C42A C42B 113.2(5) . .
N4A C10A C8A 108.1(5) . .
N4B C10B C8B 108.6(6) . .
C41B C42B C42A 112.6(5) . .
N4B C41B C42B 111.1(5) . .
C10B N4B N3B 110.8(5) . .
C10B N4B C41B 126.6(5) . .
N3B N4B C41B 122.6(5) . .
C10B N4B Cu4 141.0(4) . .
N3B N4B Cu4 31.1(2) . .
C41B N4B Cu4 91.9(3) . .
C9B N3B N4B 104.9(5) . .
C9B N3B Cu4 124.3(4) . .
N4B N3B Cu4 129.8(4) . .
N3B C9B C8B 111.6(5) . .
N3B C9B Cu4 35.0(3) . .
C8B C9B Cu4 145.6(4) . .
C10B C8B C9B 104.1(5) . .
C10B C8B C7B 127.8(6) . .
C9B C8B C7B 128.0(6) . .
N1B C7B N2B 108.9(5) . .
N1B C7B C8B 127.2(6) . .
N2B C7B C8B 123.9(5) . .
N2B O2B Cu2 147.3(4) . .
O2B N2B C7B 125.8(5) . .
O2B N2B C1B 121.2(6) . .
C7B N2B C1B 112.3(5) . .
N1B C4B C6B 110.8(6) . .
N1B C4B C5B 104.0(7) . .
C6B C4B C5B 109.6(9) . .
N1B C4B C1B 101.1(5) . .
C6B C4B C1B 115.0(8) . .
C5B C4B C1B 115.4(8) . .
N2B C1B C2B 103.8(8) . .
N2B C1B C3B 109.3(7) . .
C2B C1B C3B 112.2(13) . .
N2B C1B C4B 100.3(6) . .
C2B C1B C4B 113.8(8) . .
C3B C1B C4B 115.9(11) . .
O1B N1B C7B 125.3(5) . .
O1B N1B C4B 121.9(5) . .
C7B N1B C4B 112.1(5) . .
O1B N1B Cu3 38.2(3) . .
C7B N1B Cu3 114.1(4) . .
C4B N1B Cu3 123.4(3) . .
N1B O1B Cu3 123.1(4) . .
C2W C1W C6W 120.0 . .
C3W C2W C1W 162.8(5) 2_656 .
C3W C2W C3W 45.2(5) 2_656 .
C1W C2W C3W 120.0 . .
C3W C2W C4W 46.9(4) 2_656 2_656
C1W C2W C4W 148.1(2) . 2_656
C3W C2W C4W 91.6(2) . 2_656
C2W C3W C3W 93.9(7) 2_656 2_656
C2W C3W C4W 104.5(5) 2_656 .
C3W C3W C4W 159.1(5) 2_656 .
C2W C3W C2W 134.8(5) 2_656 .
C3W C3W C2W 40.9(4) 2_656 .
C4W C3W C2W 120.0 . .
C3W C4W C5W 120.0 . .
C3W C4W C2W 28.6(2) . 2_656
C5W C4W C2W 148.1(2) . 2_656
C4W C5W C6W 120.0 . .
C5W C6W C1W 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.940(4) .
Cu1 O1 1.946(4) .
Cu1 O3 1.949(3) .
Cu1 O2 1.946(4) .
Cu1 N3A 2.220(4) .
Cu1 C9 2.856(6) .
O1 C2 1.256(7) .
C1 F3 1.162(12) .
C1 F2 1.182(14) .
C1 C2 1.653(19) .
C1 F1 1.69(3) .
F1 F3 1.716(17) .
C2 C3 1.380(9) .
C3 C4 1.386(9) .
C4 O2 1.246(6) .
C4 C5 1.487(9) .
C5 F4 1.205(8) .
C5 F6 1.280(8) .
C5 F5 1.310(8) .
F6 Cu1 3.330(9) 2_765
Cu2 O5 1.932(4) .
Cu2 O8 1.942(4) .
Cu2 O7 1.944(4) .
Cu2 O6 1.959(4) .
Cu2 O1A 2.351(4) .
Cu2 O2B 2.440(4) .
O3 C7 1.258(6) .
C6 F7 1.272(8) .
C6 F8 1.301(6) .
C6 F9 1.325(7) .
C6 C7 1.515(8) .
C7 C8 1.380(8) .
C8 C9 1.371(8) .
C9 O4 1.257(6) .
C9 C10 1.512(8) .
C10 F11 1.250(8) .
C10 F12 1.264(8) .
C10 F10 1.269(7) .
O5 C12 1.246(8) .
C11 F15 1.144(12) .
C11 F13 1.164(11) .
C11 F14 1.296(16) .
C11 C12 1.538(12) .
C12 C13 1.386(10) .
C13 C14 1.362(9) .
C14 O6 1.250(6) .
C14 C15 1.517(8) .
C15 F16 1.281(7) .
C15 F18 1.305(7) .
C15 F17 1.322(7) .
O7 C17 1.260(7) .
C16 F20 1.208(10) .
C16 F21 1.261(10) .
C16 F19 1.276(10) .
C16 C17 1.494(10) .
C17 C18 1.357(9) .
C18 C19 1.375(9) .
C19 O8 1.262(7) .
C19 C20 1.527(9) .
C20 F22 1.304(9) .
C20 F23 1.316(8) .
C20 F24 1.339(8) .
Cu3 O9 1.929(4) 2_766
Cu3 O9 1.929(4) .
Cu3 O10 1.937(4) 2_766
Cu3 O10 1.937(4) .
Cu3 O1B 2.465(4) 2_766
Cu3 O1B 2.465(4) .
O9 C22 1.247(7) .
C21 F33 1.107(11) .
C21 F32 1.156(11) .
C21 F31 1.351(14) .
C21 C22 1.536(13) .
C22 C23 1.376(10) .
C23 C24 1.381(10) .
C24 O10 1.246(7) .
C24 C25 1.508(10) .
C25 F35 1.277(8) .
C25 F36 1.296(10) .
C25 F34 1.300(10) .
Cu4 O14 1.907(5) .
Cu4 O11 1.920(5) .
Cu4 O13 1.918(5) .
Cu4 O12 2.041(4) .
Cu4 N3B 2.137(5) .
Cu4 C32 2.825(8) .
O11 C32 1.242(8) .
C31 F38 1.17(2) .
C31 F39 1.231(19) .
C31 F37 1.46(6) .
C31 C32 1.49(2) .
C32 C33 1.345(11) .
C33 C34 1.380(10) .
C34 O12 1.219(7) .
C34 C35 1.503(10) .
C35 F41 1.245(9) .
C35 F40 1.274(8) .
C35 F42 1.283(8) .
O13 C37 1.238(10) .
C36 F43 1.184(16) .
C36 F44 1.148(17) .
C36 F45 1.289(18) .
C36 C37 1.598(17) .
C37 C38 1.362(13) .
C38 C39 1.362(12) .
C39 O14 1.234(8) .
C39 C40 1.510(14) .
C40 F47 1.201(16) .
C40 F46 1.230(13) .
C40 F48 1.313(18) .
O1A N1A 1.283(5) .
N1A C7A 1.336(6) .
N1A C1A 1.504(6) .
C1A C3A 1.519(8) .
C1A C2A 1.522(8) .
C1A C4A 1.541(7) .
C4A N2A 1.495(6) .
C4A C5A 1.523(9) .
C4A C6A 1.518(9) .
N2A O2A 1.270(5) .
N2A C7A 1.346(6) .
C7A C8A 1.449(6) .
C8A C10A 1.363(7) .
C8A C9A 1.383(7) .
C9A N3A 1.334(6) .
N3A N4A 1.349(5) .
N4A C10A 1.335(6) .
N4A C41A 1.460(6) .
C41A C42A 1.506(8) .
C42A C42B 1.515(8) .
C10B N4B 1.334(7) .
C10B C8B 1.352(8) .
C42B C41B 1.509(8) .
C41B N4B 1.464(7) .
N4B N3B 1.350(6) .
N3B C9B 1.319(7) .
C9B C8B 1.394(8) .
C8B C7B 1.432(8) .
C7B N1B 1.325(7) .
C7B N2B 1.340(7) .
O2B N2B 1.288(6) .
N2B C1B 1.505(8) .
C6B C4B 1.518(10) .
C5B C4B 1.566(13) .
C4B N1B 1.496(8) .
C4B C1B 1.540(10) .
C3B C1B 1.526(12) .
C2B C1B 1.529(15) .
N1B O1B 1.273(6) .
C1W C2W 1.3900 .
C1W C6W 1.3900 .
C2W C3W 0.912(8) 2_656
C2W C3W 1.3900 .
C2W C4W 1.844(8) 2_656
C3W C2W 0.912(8) 2_656
C3W C3W 0.989(8) 2_656
C3W C4W 1.3900 .
C4W C5W 1.3900 .
C4W C2W 1.844(8) 2_656
C5W C6W 1.3900 .
