#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:59:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179461 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/58/4335897.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_4335897
loop_
_publ_author_name
'Hiroki Sato'
'Lisa Miya'
'Kiyotaka Mitsumoto'
'Takuto Matsumoto'
'Takuya Shiga'
'Graham N. Newton'
'Hiroki Oshio'
_publ_contact_author_address
;University of Tsukuba
Graduate School of Pure and Applied Sciences Department of Chemistry
Tennodai 1-1-1
Tsukuba 305-8571
Japan
;
_publ_contact_author_email       oshio@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4238
_publ_contact_author_name        'Hiroki Oshio'
_publ_contact_author_phone       +81-29-853-4238
_publ_section_title
;
 Multiredox Active [3 x 3] Copper Grids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9714
_journal_page_last               9716
_journal_paper_doi               10.1021/ic401445u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C126 H78 Cu9 N42, 6(B F4), C3 O, 3(C2 N), 13(O)'
_chemical_formula_sum            'C135 H78 B6 Cu9 F24 N45 O14'
_chemical_formula_weight         3647.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 94.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.890(2)
_cell_length_b                   20.0394(16)
_cell_length_c                   25.453(2)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.591
_cell_measurement_theta_min      2.186
_cell_volume                     14689.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45543
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         16895
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0827
_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)+(0.1240P)²+141.2964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                11478
_reflns_number_total             16895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401445u_si_002_2.cif
_cod_data_source_block           '[Cu(II)9]'
_cod_original_cell_volume        14689(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4335897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.31300(3) 0.0000 0.22715(4) 0.0245(2) Uani 1 2 d S
Cu2 Cu 0.19456(4) 0.0000 0.31669(4) 0.0322(3) Uani 1 2 d S
Cu3 Cu 0.19256(3) 0.17716(4) 0.23276(4) 0.0376(2) Uani 1 1 d .
Cu4 Cu 0.30573(2) 0.18424(4) 0.14344(3) 0.02937(19) Uani 1 1 d .
Cu5 Cu 0.43362(2) 0.17535(4) 0.22370(3) 0.0303(2) Uani 1 1 d .
Cu6 Cu 0.44665(4) 0.0000 0.30806(4) 0.0276(2) Uani 1 2 d S
N1 N 0.12458(19) 0.1626(3) 0.2071(3) 0.0435(15) Uani 1 1 d .
N2 N 0.19966(18) 0.1781(3) 0.1601(2) 0.0382(13) Uani 1 1 d .
N3 N 0.23624(18) 0.1801(3) 0.1302(2) 0.0344(12) Uani 1 1 d .
N4 N 0.29757(19) 0.1753(3) 0.0656(2) 0.0339(12) Uani 1 1 d .
N5 N 0.37162(18) 0.1760(3) 0.1252(2) 0.0331(12) Uani 1 1 d .
N6 N 0.41304(18) 0.1737(3) 0.1517(2) 0.0324(12) Uani 1 1 d .
N7 N 0.49646(17) 0.1607(3) 0.1940(2) 0.0340(12) Uani 1 1 d .
N8 N 0.1193(3) 0.0000 0.2802(3) 0.0380(18) Uani 1 2 d S
N9 N 0.2021(2) 0.0000 0.2401(3) 0.0306(16) Uani 1 2 d S
N10 N 0.2393(2) 0.0000 0.2126(3) 0.0281(15) Uani 1 2 d S
N11 N 0.3054(2) 0.0000 0.1491(3) 0.0232(14) Uani 1 2 d S
N12 N 0.3825(2) 0.0000 0.2073(3) 0.0249(14) Uani 1 2 d S
N13 N 0.4260(3) 0.0000 0.2325(3) 0.0290(15) Uani 1 2 d S
N14 N 0.5140(2) 0.0000 0.2677(3) 0.0311(16) Uani 1 2 d S
N15 N 0.42569(18) 0.2709(3) 0.2520(2) 0.0361(12) Uani 1 1 d .
N16 N 0.44066(17) 0.1550(3) 0.2969(2) 0.0310(11) Uani 1 1 d .
N17 N 0.44415(17) 0.0983(3) 0.3245(2) 0.0291(11) Uani 1 1 d .
N18 N 0.4480(3) 0.0000 0.3864(3) 0.0346(17) Uani 1 2 d S
N19 N 0.30971(18) 0.2866(3) 0.1829(2) 0.0400(13) Uani 1 1 d .
N20 N 0.31270(17) 0.1640(3) 0.21970(19) 0.0268(10) Uani 1 1 d .
N21 N 0.31493(16) 0.1050(3) 0.24511(19) 0.0270(10) Uani 1 1 d .
N22 N 0.3201(2) 0.0000 0.3056(3) 0.0215(13) Uani 1 2 d S
N23 N 0.2051(2) 0.2714(3) 0.2611(3) 0.0510(17) Uani 1 1 d .
N24 N 0.19916(18) 0.1556(3) 0.3047(2) 0.0372(13) Uani 1 1 d .
N25 N 0.19975(18) 0.0981(3) 0.3327(2) 0.0349(12) Uani 1 1 d .
N26 N 0.2070(3) 0.0000 0.3945(3) 0.045(2) Uani 1 2 d S
B1 B 0.4065(5) 0.3463(8) 0.0556(6) 0.087(4) Uani 1 1 d .
B2 B 0.3283(8) 0.2732(10) 0.4554(7) 0.126(9) Uani 0.50 1 d PDU
B3 B 0.1583(5) 0.5000 0.4285(6) 0.102(6) Uani 1 2 d SDU
B4 B 0.1942(5) 0.5000 0.1208(5) 0.075(4) Uani 1 2 d SDU
B5 B 0.5000 0.2722(11) 0.5000 0.169(12) Uani 1 2 d SDU
F11 F 0.4244(4) 0.3281(11) 0.0104(4) 0.252(10) Uani 1 1 d .
F12 F 0.4096(12) 0.4084(7) 0.0546(13) 0.50(2) Uani 1 1 d .
F13 F 0.3631(3) 0.3250(5) 0.0537(3) 0.114(3) Uani 1 1 d .
F14 F 0.4329(4) 0.3237(6) 0.0944(4) 0.183(5) Uani 1 1 d .
F21 F 0.3296(8) 0.3048(8) 0.4107(6) 0.176(9) Uani 0.50 1 d PDU
F22 F 0.3408(6) 0.2122(7) 0.4498(7) 0.142(6) Uani 0.50 1 d PDU
F23 F 0.3528(5) 0.3021(8) 0.4941(6) 0.137(6) Uani 0.50 1 d PDU
F24 F 0.2847(5) 0.2785(10) 0.4687(7) 0.166(7) Uani 0.50 1 d PDU
F31 F 0.1984(5) 0.5000 0.4034(4) 0.214(9) Uani 1 2 d SDU
F32 F 0.1217(5) 0.5000 0.3941(4) 0.176(6) Uani 1 2 d SDU
F33 F 0.1590(3) 0.4456(4) 0.4607(3) 0.107(2) Uani 1 1 d DU
F41 F 0.1985(6) 0.4699(7) 0.1638(5) 0.153(8) Uani 0.50 1 d PDU
F42 F 0.1810(4) 0.5683(5) 0.1311(4) 0.083(4) Uani 0.50 1 d PDU
F43 F 0.1600(4) 0.5000 0.0846(6) 0.218(8) Uani 1 2 d SDU
F44 F 0.2341(3) 0.5000 0.0955(3) 0.095(3) Uani 1 2 d SDU
F51 F 0.4846(5) 0.3030(5) 0.4585(4) 0.177(5) Uani 1 1 d DU
F52 F 0.4750(7) 0.2212(8) 0.5118(8) 0.299(12) Uani 1 1 d DU
C1 C 0.0882(3) 0.1628(4) 0.2361(4) 0.053(2) Uani 1 1 d .
H21 H 0.0934 0.1614 0.2734 0.064 Uiso 1 1 calc R
C2 C 0.0433(2) 0.1649(4) 0.2138(4) 0.054(2) Uani 1 1 d .
H41 H 0.0180 0.1653 0.2354 0.064 Uiso 1 1 calc R
C3 C 0.0357(3) 0.1664(4) 0.1601(5) 0.066(3) Uani 1 1 d .
H34 H 0.0048 0.1673 0.1442 0.080 Uiso 1 1 calc R
C4 C 0.0726(2) 0.1665(4) 0.1288(4) 0.051(2) Uani 1 1 d .
H42 H 0.0676 0.1666 0.0914 0.062 Uiso 1 1 calc R
C5 C 0.1181(2) 0.1664(3) 0.1540(3) 0.0438(17) Uani 1 1 d .
C6 C 0.1602(2) 0.1703(3) 0.1283(3) 0.0369(15) Uani 1 1 d .
C7 C 0.1711(2) 0.1680(3) 0.0761(3) 0.0427(17) Uani 1 1 d .
H11 H 0.1505 0.1635 0.0452 0.051 Uiso 1 1 calc R
C8 C 0.2194(2) 0.1740(3) 0.0797(3) 0.0385(15) Uani 1 1 d .
C9 C 0.2553(2) 0.1708(3) 0.0420(3) 0.0398(16) Uani 1 1 d .
C10 C 0.2475(3) 0.1603(4) -0.0127(3) 0.0483(18) Uani 1 1 d .
H20 H 0.2170 0.1578 -0.0295 0.058 Uiso 1 1 calc R
C11 C 0.2869(3) 0.1538(4) -0.0409(3) 0.054(2) Uani 1 1 d .
H40 H 0.2834 0.1479 -0.0781 0.065 Uiso 1 1 calc R
C12 C 0.3310(3) 0.1560(4) -0.0152(3) 0.0479(18) Uani 1 1 d .
H25 H 0.3577 0.1498 -0.0342 0.058 Uiso 1 1 calc R
C13 C 0.3355(3) 0.1673(4) 0.0386(3) 0.0391(15) Uani 1 1 d .
C14 C 0.3778(2) 0.1672(3) 0.0737(3) 0.0355(14) Uani 1 1 d .
C15 C 0.4247(2) 0.1595(4) 0.0671(3) 0.0393(15) Uani 1 1 d .
H17 H 0.4390 0.1527 0.0352 0.047 Uiso 1 1 calc R
C16 C 0.4457(2) 0.1638(3) 0.1172(3) 0.0339(14) Uani 1 1 d .
C17 C 0.4938(2) 0.1600(3) 0.1410(3) 0.0374(15) Uani 1 1 d .
C18 C 0.5332(2) 0.1590(4) 0.1130(3) 0.0482(18) Uani 1 1 d .
H45 H 0.5308 0.1575 0.0755 0.058 Uiso 1 1 calc R
C19 C 0.5762(3) 0.1602(4) 0.1418(4) 0.055(2) Uani 1 1 d .
H46 H 0.6038 0.1594 0.1239 0.066 Uiso 1 1 calc R
C20 C 0.5789(2) 0.1624(4) 0.1967(4) 0.053(2) Uani 1 1 d .
H14 H 0.6083 0.1640 0.2164 0.063 Uiso 1 1 calc R
C21 C 0.5385(2) 0.1622(4) 0.2220(3) 0.0417(16) Uani 1 1 d .
H24 H 0.5400 0.1632 0.2594 0.050 Uiso 1 1 calc R
C22 C 0.0784(4) 0.0000 0.3011(4) 0.048(3) Uani 1 2 d S
H43 H 0.0787 0.0000 0.3384 0.057 Uiso 1 2 calc SR
C23 C 0.0361(4) 0.0000 0.2730(6) 0.059(3) Uani 1 2 d S
H26 H 0.0083 0.0000 0.2906 0.071 Uiso 1 2 calc SR
C24 C 0.0344(3) 0.0000 0.2198(5) 0.045(2) Uani 1 2 d S
H12 H 0.0054 0.0000 0.1993 0.054 Uiso 1 2 calc SR
C25 C 0.0773(3) 0.0000 0.1950(4) 0.040(2) Uani 1 2 d S
H32 H 0.0774 0.0000 0.1577 0.048 Uiso 1 2 calc SR
C26 C 0.1186(3) 0.0000 0.2271(4) 0.0321(19) Uani 1 2 d S
C27 C 0.1636(3) 0.0000 0.2064(3) 0.0282(17) Uani 1 2 d S
C28 C 0.1768(3) 0.0000 0.1540(4) 0.0279(17) Uani 1 2 d S
H2 H 0.1576 0.0000 0.1220 0.034 Uiso 1 2 calc SR
C29 C 0.2257(3) 0.0000 0.1615(3) 0.0254(16) Uani 1 2 d S
C30 C 0.2623(3) 0.0000 0.1248(3) 0.0267(17) Uani 1 2 d S
C31 C 0.2565(3) 0.0000 0.0696(3) 0.0295(18) Uani 1 2 d S
H5 H 0.2263 0.0000 0.0518 0.035 Uiso 1 2 calc SR
C32 C 0.2952(3) 0.0000 0.0417(4) 0.0329(19) Uani 1 2 d S
H6 H 0.2915 0.0000 0.0043 0.039 Uiso 1 2 calc SR
C33 C 0.3393(3) 0.0000 0.0666(3) 0.0318(19) Uani 1 2 d S
H13 H 0.3659 0.0000 0.0469 0.038 Uiso 1 2 calc SR
C34 C 0.3436(3) 0.0000 0.1214(3) 0.0276(17) Uani 1 2 d S
C35 C 0.3874(3) 0.0000 0.1554(3) 0.0251(16) Uani 1 2 d S
C36 C 0.4338(3) 0.0000 0.1456(3) 0.0217(15) Uani 1 2 d S
H1 H 0.4467 0.0000 0.1124 0.026 Uiso 1 2 calc SR
C37 C 0.4575(3) 0.0000 0.1958(4) 0.0296(18) Uani 1 2 d S
C38 C 0.5065(3) 0.0000 0.2144(4) 0.034(2) Uani 1 2 d S
C39 C 0.5420(3) 0.0000 0.1812(4) 0.040(2) Uani 1 2 d S
H23 H 0.5356 0.0000 0.1440 0.048 Uiso 1 2 calc SR
C40 C 0.5876(3) 0.0000 0.2039(5) 0.045(2) Uani 1 2 d S
H16 H 0.6129 0.0000 0.1822 0.054 Uiso 1 2 calc SR
C41 C 0.5955(3) 0.0000 0.2570(5) 0.048(3) Uani 1 2 d S
H9 H 0.6265 0.0000 0.2728 0.058 Uiso 1 2 calc SR
C42 C 0.5580(3) 0.0000 0.2887(4) 0.041(2) Uani 1 2 d S
H30 H 0.5639 0.0000 0.3260 0.049 Uiso 1 2 calc SR
C43 C 0.4219(2) 0.3274(4) 0.2245(3) 0.0456(18) Uani 1 1 d .
H18 H 0.4161 0.3255 0.1873 0.055 Uiso 1 1 calc R
C44 C 0.4262(3) 0.3891(4) 0.2492(4) 0.053(2) Uani 1 1 d .
H31 H 0.4238 0.4292 0.2293 0.064 Uiso 1 1 calc R
C45 C 0.4339(3) 0.3906(4) 0.3031(4) 0.060(2) Uani 1 1 d .
H44 H 0.4368 0.4324 0.3207 0.072 Uiso 1 1 calc R
C46 C 0.4377(3) 0.3324(4) 0.3323(4) 0.053(2) Uani 1 1 d .
H19 H 0.4428 0.3334 0.3696 0.064 Uiso 1 1 calc R
C47 C 0.4339(2) 0.2726(3) 0.3052(3) 0.0391(15) Uani 1 1 d .
C48 C 0.4384(2) 0.2070(3) 0.3297(3) 0.0339(14) Uani 1 1 d .
C49 C 0.4411(2) 0.1830(4) 0.3816(3) 0.0406(16) Uani 1 1 d .
H7 H 0.4408 0.2077 0.4134 0.049 Uiso 1 1 calc R
C50 C 0.4444(2) 0.1151(4) 0.3753(3) 0.0358(14) Uani 1 1 d .
C51 C 0.4460(2) 0.0588(4) 0.4119(3) 0.0361(15) Uani 1 1 d .
C52 C 0.4427(2) 0.0603(4) 0.4658(3) 0.0428(17) Uani 1 1 d .
H10 H 0.4412 0.1016 0.4839 0.051 Uiso 1 1 calc R
C53 C 0.4416(4) 0.0000 0.4929(4) 0.053(3) Uani 1 2 d S
H22 H 0.4401 0.0000 0.5301 0.063 Uiso 1 2 calc SR
C54 C 0.3078(3) 0.3479(4) 0.1617(4) 0.056(2) Uani 1 1 d .
H27 H 0.3055 0.3519 0.1244 0.067 Uiso 1 1 calc R
C55 C 0.3089(3) 0.4051(4) 0.1914(5) 0.069(3) Uani 1 1 d .
H38 H 0.3068 0.4476 0.1748 0.083 Uiso 1 1 calc R
C56 C 0.3133(3) 0.4000(4) 0.2455(4) 0.060(2) Uani 1 1 d .
H36 H 0.3144 0.4389 0.2668 0.072 Uiso 1 1 calc R
C57 C 0.3160(2) 0.3370(4) 0.2684(3) 0.0447(18) Uani 1 1 d .
H15 H 0.3194 0.3324 0.3057 0.054 Uiso 1 1 calc R
C58 C 0.3137(2) 0.2812(3) 0.2364(3) 0.0360(15) Uani 1 1 d .
C59 C 0.3156(2) 0.2136(3) 0.2562(2) 0.0286(12) Uani 1 1 d .
C60 C 0.3198(2) 0.1853(3) 0.3066(2) 0.0293(13) Uani 1 1 d .
H3 H 0.3226 0.2077 0.3396 0.035 Uiso 1 1 calc R
C61 C 0.3190(2) 0.1172(3) 0.2974(2) 0.0290(13) Uani 1 1 d .
C62 C 0.3220(2) 0.0587(3) 0.3319(2) 0.0287(12) Uani 1 1 d .
C63 C 0.3264(2) 0.0604(4) 0.3867(3) 0.0363(14) Uani 1 1 d .
H8 H 0.3274 0.1016 0.4052 0.044 Uiso 1 1 calc R
C64 C 0.3291(3) 0.0000 0.4138(4) 0.042(2) Uani 1 2 d S
H4 H 0.3329 0.0000 0.4512 0.051 Uiso 1 2 calc SR
C65 C 0.2032(3) 0.3293(4) 0.2342(5) 0.067(3) Uani 1 1 d .
H29 H 0.2012 0.3283 0.1968 0.080 Uiso 1 1 calc R
C66 C 0.2041(3) 0.3903(5) 0.2600(7) 0.092(4) Uani 1 1 d .
H35 H 0.2019 0.4308 0.2405 0.110 Uiso 1 1 calc R
C67 C 0.2084(4) 0.3911(5) 0.3148(7) 0.105(5) Uani 1 1 d .
H39 H 0.2097 0.4324 0.3332 0.126 Uiso 1 1 calc R
C68 C 0.2106(4) 0.3332(5) 0.3418(5) 0.084(4) Uani 1 1 d .
H37 H 0.2138 0.3339 0.3793 0.101 Uiso 1 1 calc R
C69 C 0.2082(3) 0.2723(4) 0.3152(4) 0.059(2) Uani 1 1 d .
C70 C 0.2073(3) 0.2068(4) 0.3387(3) 0.051(2) Uani 1 1 d .
C71 C 0.2135(3) 0.1826(4) 0.3901(4) 0.062(2) Uani 1 1 d .
H28 H 0.2196 0.2071 0.4218 0.074 Uiso 1 1 calc R
C72 C 0.2085(3) 0.1141(4) 0.3839(3) 0.0481(19) Uani 1 1 d .
C73 C 0.2126(3) 0.0580(5) 0.4202(3) 0.051(2) Uani 1 1 d .
C74 C 0.2239(3) 0.0602(6) 0.4742(3) 0.073(3) Uani 1 1 d .
H33 H 0.2283 0.1016 0.4921 0.087 Uiso 1 1 calc R
C75 C 0.2286(5) 0.0000 0.5010(5) 0.078(5) Uani 1 2 d S
H47 H 0.2350 0.0000 0.5382 0.094 Uiso 1 2 calc SR
O1W O 0.5000 0.2434(8) 0.0000 0.128(5) Uiso 1 2 d S
O2W O 0.4914(8) 0.4737(11) 0.3987(8) 0.149(9) Uiso 0.50 1 d P
O3W O 0.3679(14) 0.4435(18) 0.4279(15) 0.50(2) Uiso 1 1 d .
O4W O 0.2076(12) 0.3145(17) 0.4810(14) 0.211(14) Uiso 0.50 1 d P
O5W O 0.0597(13) 0.5000 0.0027(14) 0.310(16) Uiso 1 2 d S
O6W O 0.0037(4) 0.5000 0.0446(5) 0.099(4) Uiso 1 2 d S
O7W O 0.0740(12) 0.1410(18) 0.4004(13) 0.410(17) Uiso 1 1 d .
O8W O 0.0990(12) 0.0617(16) 0.4410(13) 0.408(17) Uiso 1 1 d .
O9W O 0.0000 0.5778(15) 0.0000 0.252(12) Uiso 1 2 d S
O10W O 0.3347(10) 0.5000 0.3661(11) 0.240(11) Uiso 1 2 d S
N1S N 0.4218(7) 0.5000 0.1497(5) 0.135(7) Uani 1 2 d SDU
N2S N 0.0867(9) 0.2702(11) 0.3318(6) 0.255(11) Uani 1 1 d DU
C1S C 0.3900(12) 0.5000 0.1153(14) 0.261(14) Uani 1 2 d SDU
C2S C 0.3562(15) 0.5000 0.0704(14) 0.287(18) Uani 1 2 d SDU
C3S C 0.0852(8) 0.3051(11) 0.3649(7) 0.175(8) Uani 1 1 d DU
C4S C 0.0782(8) 0.3451(13) 0.4053(9) 0.206(10) Uani 1 1 d DU
C6S C 0.0390(16) 0.0000 0.030(4) 0.49(5) Uiso 1 2 d SD
C7S C -0.004(4) 0.0000 0.060(3) 0.52(6) Uiso 1 2 d SD
C5S C 0.0895(9) 0.0000 0.0551(10) 0.122(7) Uiso 1 2 d SD
O1S O 0.134(2) 0.0000 0.035(4) 0.86(8) Uiso 1 2 d SD
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'
B B 0.0013 0.0007 '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
N11 Cu1 N22 179.6(3) . .
N11 Cu1 N12 77.9(3) . .
N22 Cu1 N12 102.5(3) . .
N11 Cu1 N10 78.2(3) . .
N22 Cu1 N10 101.3(3) . .
N12 Cu1 N10 156.2(3) . .
N11 Cu1 N21 102.23(13) . .
N22 Cu1 N21 77.77(13) . .
N12 Cu1 N21 92.40(13) . .
N10 Cu1 N21 92.61(13) . .
N11 Cu1 N21 102.23(13) . 6
N22 Cu1 N21 77.77(13) . 6
N12 Cu1 N21 92.40(13) . 6
N10 Cu1 N21 92.61(13) . 6
N21 Cu1 N21 155.5(3) . 6
N9 Cu2 N26 163.3(3) . .
N9 Cu2 N25 100.78(16) . .
N26 Cu2 N25 78.08(16) . .
N9 Cu2 N25 100.78(16) . 6
N26 Cu2 N25 78.09(16) . 6
N25 Cu2 N25 155.8(3) . 6
N9 Cu2 N8 77.1(3) . .
N26 Cu2 N8 119.6(3) . .
N25 Cu2 N8 97.74(16) . .
N25 Cu2 N8 97.74(16) 6 .
N24 Cu3 N2 162.4(2) . .
N24 Cu3 N1 107.5(3) . .
N2 Cu3 N1 82.2(3) . .
N24 Cu3 N23 82.4(3) . .
N2 Cu3 N23 108.0(3) . .
N1 Cu3 N23 112.6(2) . .
N20 Cu4 N4 163.0(2) . .
N20 Cu4 N5 100.7(2) . .
N4 Cu4 N5 78.5(2) . .
N20 Cu4 N3 100.3(2) . .
N4 Cu4 N3 78.0(2) . .
N5 Cu4 N3 155.9(2) . .
N20 Cu4 N19 75.8(2) . .
N4 Cu4 N19 121.2(2) . .
N5 Cu4 N19 99.3(2) . .
N3 Cu4 N19 97.2(2) . .
N6 Cu5 N16 162.0(2) . .
N6 Cu5 N7 81.9(2) . .
N16 Cu5 N7 107.6(2) . .
N6 Cu5 N15 108.7(2) . .
N16 Cu5 N15 82.2(2) . .
N7 Cu5 N15 112.9(2) . .
N13 Cu6 N18 163.5(3) . .
N13 Cu6 N17 100.92(15) . 6
N18 Cu6 N17 77.92(15) . 6
N13 Cu6 N17 100.91(15) . .
N18 Cu6 N17 77.92(15) . .
N17 Cu6 N17 155.4(3) 6 .
N13 Cu6 N14 76.3(3) . .
N18 Cu6 N14 120.2(3) . .
N17 Cu6 N14 98.04(14) 6 .
N17 Cu6 N14 98.03(14) . .
C1 N1 C5 120.1(7) . .
C1 N1 Cu3 127.2(6) . .
C5 N1 Cu3 111.4(4) . .
N3 N2 C6 109.1(6) . .
N3 N2 Cu3 134.9(4) . .
C6 N2 Cu3 115.7(5) . .
C8 N3 N2 107.2(5) . .
C8 N3 Cu4 116.4(5) . .
N2 N3 Cu4 136.3(4) . .
C9 N4 C13 121.3(6) . .
C9 N4 Cu4 119.5(5) . .
C13 N4 Cu4 118.8(4) . .
N6 N5 C14 107.9(5) . .
N6 N5 Cu4 136.1(4) . .
C14 N5 Cu4 115.9(4) . .
N5 N6 C16 108.8(5) . .
N5 N6 Cu5 134.2(4) . .
C16 N6 Cu5 116.8(4) . .
C17 N7 C21 120.2(6) . .
C17 N7 Cu5 113.1(4) . .
C21 N7 Cu5 125.9(5) . .
C22 N8 C26 117.0(9) . .
C22 N8 Cu2 132.9(7) . .
C26 N8 Cu2 110.1(6) . .
N10 N9 C27 109.0(7) . .
N10 N9 Cu2 132.5(6) . .
C27 N9 Cu2 118.5(6) . .
C29 N10 N9 109.0(7) . .
C29 N10 Cu1 112.7(5) . .
N9 N10 Cu1 138.3(6) . .
C30 N11 C34 121.7(7) . .
C30 N11 Cu1 119.0(5) . .
C34 N11 Cu1 119.4(5) . .
C35 N12 N13 107.3(6) . .
C35 N12 Cu1 114.5(5) . .
N13 N12 Cu1 138.2(5) . .
C37 N13 N12 108.6(7) . .
C37 N13 Cu6 120.4(6) . .
N12 N13 Cu6 131.1(5) . .
C42 N14 C38 118.1(8) . .
C42 N14 Cu6 129.7(7) . .
C38 N14 Cu6 112.2(5) . .
C43 N15 C47 120.3(6) . .
C43 N15 Cu5 127.7(5) . .
C47 N15 Cu5 110.9(4) . .
N17 N16 C48 109.9(5) . .
N17 N16 Cu5 134.1(4) . .
C48 N16 Cu5 115.9(4) . .
N16 N17 C50 106.9(5) . .
N16 N17 Cu6 136.4(4) . .
C50 N17 Cu6 116.6(4) . .
C51 N18 C51 121.8(8) 6 .
C51 N18 Cu6 118.9(4) 6 .
C51 N18 Cu6 118.9(4) . .
C54 N19 C58 118.2(7) . .
C54 N19 Cu4 130.3(6) . .
C58 N19 Cu4 111.5(4) . .
N21 N20 C59 108.4(5) . .
N21 N20 Cu4 130.4(4) . .
C59 N20 Cu4 121.1(4) . .
N20 N21 C61 108.1(5) . .
N20 N21 Cu1 139.2(4) . .
C61 N21 Cu1 112.7(4) . .
C62 N22 C62 121.0(7) . 6
C62 N22 Cu1 119.5(4) . .
C62 N22 Cu1 119.5(4) 6 .
C65 N23 C69 119.7(8) . .
C65 N23 Cu3 128.2(7) . .
C69 N23 Cu3 111.3(5) . .
C70 N24 N25 108.3(6) . .
C70 N24 Cu3 116.7(6) . .
N25 N24 Cu3 134.9(4) . .
C72 N25 N24 107.5(6) . .
C72 N25 Cu2 115.7(5) . .
N24 N25 Cu2 136.7(4) . .
C73 N26 C73 120.7(10) . 6
C73 N26 Cu2 119.6(5) . .
C73 N26 Cu2 119.6(5) 6 .
F12 B1 F14 109.2(18) . .
F12 B1 F13 113(2) . .
F14 B1 F13 114.7(13) . .
F12 B1 F11 103(2) . .
F14 B1 F11 108.6(15) . .
F13 B1 F11 108.0(12) . .
F22 B2 F23 111.5(16) . .
F22 B2 F21 109.7(14) . .
F23 B2 F21 113.2(17) . .
F22 B2 F24 112.5(17) . .
F23 B2 F24 103.8(13) . .
F21 B2 F24 106.0(16) . .
F32 B3 F33 111.8(9) . .
F32 B3 F33 111.8(9) . 6_565
F33 B3 F33 106.4(12) . 6_565
F32 B3 F31 110.7(14) . .
F33 B3 F31 107.9(9) . .
F33 B3 F31 107.9(9) 6_565 .
F41 B4 F41 57.8(16) . 6_565
F41 B4 F43 129.8(13) . .
F41 B4 F43 129.8(13) 6_565 .
F41 B4 F44 112.7(11) . .
F41 B4 F44 112.7(11) 6_565 .
F43 B4 F44 106.8(11) . .
F41 B4 F42 52.8(9) . 6_565
F41 B4 F42 107.9(11) 6_565 6_565
F43 B4 F42 86.0(8) . 6_565
F44 B4 F42 109.3(6) . 6_565
F41 B4 F42 107.9(11) . .
F41 B4 F42 52.8(9) 6_565 .
F43 B4 F42 86.0(8) . .
F44 B4 F42 109.3(6) . .
F42 B4 F42 141.3(12) 6_565 .
F51 B5 F51 122.0(19) . 2_656
F51 B5 F52 114.1(11) . .
F51 B5 F52 110.7(11) 2_656 .
F51 B5 F52 110.7(11) . 2_656
F51 B5 F52 114.1(11) 2_656 2_656
F52 B5 F52 76(2) . 2_656
F41 F41 F42 129.1(8) 6_565 6_565
F41 F41 B4 61.1(8) 6_565 .
F42 F41 B4 72.2(9) 6_565 .
F41 F42 B4 54.9(7) 6_565 .
B5 F52 F52 51.8(11) . 2_656
N1 C1 C2 122.2(9) . .
N1 C1 H21 118.9 . .
C2 C1 H21 118.9 . .
C3 C2 C1 119.0(8) . .
C3 C2 H41 120.5 . .
C1 C2 H41 120.5 . .
C2 C3 C4 120.4(7) . .
C2 C3 H34 119.8 . .
C4 C3 H34 119.8 . .
C3 C4 C5 118.0(9) . .
C3 C4 H42 121.0 . .
C5 C4 H42 121.0 . .
N1 C5 C4 120.2(7) . .
N1 C5 C6 113.9(6) . .
C4 C5 C6 125.9(8) . .
N2 C6 C7 109.3(6) . .
N2 C6 C5 116.2(7) . .
C7 C6 C5 134.6(7) . .
C6 C7 C8 103.6(6) . .
C6 C7 H11 128.2 . .
C8 C7 H11 128.2 . .
N3 C8 C7 110.8(7) . .
N3 C8 C9 114.1(6) . .
C7 C8 C9 134.9(7) . .
N4 C9 C10 122.0(7) . .
N4 C9 C8 112.0(6) . .
C10 C9 C8 125.9(6) . .
C11 C10 C9 116.7(7) . .
C11 C10 H20 121.7 . .
C9 C10 H20 121.7 . .
C12 C11 C10 120.6(7) . .
C12 C11 H40 119.7 . .
C10 C11 H40 119.7 . .
C13 C12 C11 118.8(7) . .
C13 C12 H25 120.6 . .
C11 C12 H25 120.6 . .
N4 C13 C12 120.5(6) . .
N4 C13 C14 111.5(6) . .
C12 C13 C14 127.8(7) . .
N5 C14 C15 109.7(6) . .
N5 C14 C13 115.3(6) . .
C15 C14 C13 135.1(6) . .
C16 C15 C14 104.3(6) . .
C16 C15 H17 127.9 . .
C14 C15 H17 127.9 . .
N6 C16 C15 109.3(6) . .
N6 C16 C17 115.2(6) . .
C15 C16 C17 135.5(6) . .
N7 C17 C18 122.2(6) . .
N7 C17 C16 112.9(5) . .
C18 C17 C16 124.9(7) . .
C17 C18 C19 117.4(7) . .
C17 C18 H45 121.3 . .
C19 C18 H45 121.3 . .
C18 C19 C20 120.5(7) . .
C18 C19 H46 119.7 . .
C20 C19 H46 119.7 . .
C21 C20 C19 119.0(7) . .
C21 C20 H14 120.5 . .
C19 C20 H14 120.5 . .
N7 C21 C20 120.7(7) . .
N7 C21 H24 119.6 . .
C20 C21 H24 119.6 . .
N8 C22 C23 125.2(10) . .
N8 C22 H43 117.4 . .
C23 C22 H43 117.4 . .
C24 C23 C22 119.0(9) . .
C24 C23 H26 120.5 . .
C22 C23 H26 120.5 . .
C23 C24 C25 118.5(10) . .
C23 C24 H12 120.8 . .
C25 C24 H12 120.8 . .
C26 C25 C24 118.3(10) . .
C26 C25 H32 120.9 . .
C24 C25 H32 120.9 . .
N8 C26 C25 122.0(8) . .
N8 C26 C27 115.0(8) . .
C25 C26 C27 123.0(9) . .
N9 C27 C28 109.2(7) . .
N9 C27 C26 119.4(8) . .
C28 C27 C26 131.4(8) . .
C29 C28 C27 102.4(7) . .
C29 C28 H2 128.8 . .
C27 C28 H2 128.8 . .
N10 C29 C28 110.4(7) . .
N10 C29 C30 116.7(7) . .
C28 C29 C30 132.9(8) . .
N11 C30 C31 119.5(7) . .
N11 C30 C29 113.4(7) . .
C31 C30 C29 127.1(7) . .
C32 C31 C30 118.7(8) . .
C32 C31 H5 120.7 . .
C30 C31 H5 120.7 . .
C31 C32 C33 121.8(8) . .
C31 C32 H6 119.1 . .
C33 C32 H6 119.1 . .
C32 C33 C34 117.8(8) . .
C32 C33 H13 121.1 . .
C34 C33 H13 121.1 . .
N11 C34 C33 120.6(8) . .
N11 C34 C35 113.0(7) . .
C33 C34 C35 126.4(7) . .
N12 C35 C36 111.0(7) . .
N12 C35 C34 115.2(7) . .
C36 C35 C34 133.8(7) . .
C35 C36 C37 104.2(7) . .
C35 C36 H1 127.9 . .
C37 C36 H1 127.9 . .
N13 C37 C36 108.9(7) . .
N13 C37 C38 117.6(8) . .
C36 C37 C38 133.5(8) . .
N14 C38 C39 123.0(8) . .
N14 C38 C37 113.6(8) . .
C39 C38 C37 123.5(9) . .
C38 C39 C40 118.1(10) . .
C38 C39 H23 121.0 . .
C40 C39 H23 121.0 . .
C41 C40 C39 119.5(9) . .
C41 C40 H16 120.3 . .
C39 C40 H16 120.3 . .
C40 C41 C42 119.9(9) . .
C40 C41 H9 120.1 . .
C42 C41 H9 120.1 . .
N14 C42 C41 121.5(10) . .
N14 C42 H30 119.2 . .
C41 C42 H30 119.2 . .
N15 C43 C44 121.2(8) . .
N15 C43 H18 119.4 . .
C44 C43 H18 119.4 . .
C45 C44 C43 118.3(7) . .
C45 C44 H31 120.8 . .
C43 C44 H31 120.8 . .
C44 C45 C46 121.2(8) . .
C44 C45 H44 119.4 . .
C46 C45 H44 119.4 . .
C47 C46 C45 117.6(8) . .
C47 C46 H19 121.2 . .
C45 C46 H19 121.2 . .
N15 C47 C46 121.3(7) . .
N15 C47 C48 114.0(6) . .
C46 C47 C48 124.6(7) . .
N16 C48 C49 108.5(6) . .
N16 C48 C47 116.3(6) . .
C49 C48 C47 135.2(6) . .
C50 C49 C48 103.4(6) . .
C50 C49 H7 128.3 . .
C48 C49 H7 128.3 . .
N17 C50 C49 111.4(6) . .
N17 C50 C51 114.9(6) . .
C49 C50 C51 133.7(6) . .
N18 C51 C52 120.4(7) . .
N18 C51 C50 111.6(6) . .
C52 C51 C50 127.9(7) . .
C51 C52 C53 118.6(7) . .
C51 C52 H10 120.7 . .
C53 C52 H10 120.7 . .
C52 C53 C52 120.3(10) . 6
C52 C53 H22 119.9 . .
C52 C53 H22 119.9 6 .
N19 C54 C55 123.1(9) . .
N19 C54 H27 118.5 . .
C55 C54 H27 118.5 . .
C54 C55 C56 119.0(8) . .
C54 C55 H38 120.5 . .
C56 C55 H38 120.5 . .
C55 C56 C57 119.0(8) . .
C55 C56 H36 120.5 . .
C57 C56 H36 120.5 . .
C58 C57 C56 119.2(8) . .
C58 C57 H15 120.4 . .
C56 C57 H15 120.4 . .
N19 C58 C57 121.4(7) . .
N19 C58 C59 114.9(6) . .
C57 C58 C59 123.7(7) . .
N20 C59 C60 109.0(5) . .
N20 C59 C58 116.7(6) . .
C60 C59 C58 134.3(6) . .
C61 C60 C59 104.2(5) . .
C61 C60 H3 127.9 . .
C59 C60 H3 127.9 . .
N21 C61 C60 110.2(6) . .
N21 C61 C62 116.3(5) . .
C60 C61 C62 133.5(6) . .
N22 C62 C63 120.9(6) . .
N22 C62 C61 113.7(5) . .
C63 C62 C61 125.5(6) . .
C62 C63 C64 118.2(7) . .
C62 C63 H8 120.9 . .
C64 C63 H8 120.9 . .
C63 C64 C63 120.8(9) . 6
C63 C64 H4 119.6 . .
C63 C64 H4 119.6 6 .
N23 C65 C66 121.4(11) . .
N23 C65 H29 119.3 . .
C66 C65 H29 119.3 . .
C65 C66 C67 118.7(11) . .
C65 C66 H35 120.6 . .
C67 C66 H35 120.6 . .
C68 C67 C66 119.9(11) . .
C68 C67 H39 120.0 . .
C66 C67 H39 120.0 . .
C67 C68 C69 120.4(13) . .
C67 C68 H37 119.8 . .
C69 C68 H37 119.8 . .
N23 C69 C68 119.8(9) . .
N23 C69 C70 113.6(7) . .
C68 C69 C70 126.6(10) . .
N24 C70 C71 109.9(7) . .
N24 C70 C69 115.7(8) . .
C71 C70 C69 134.4(8) . .
C72 C71 C70 103.5(7) . .
C72 C71 H28 128.3 . .
C70 C71 H28 128.3 . .
N25 C72 C71 110.8(8) . .
N25 C72 C73 115.5(7) . .
C71 C72 C73 133.7(8) . .
N26 C73 C74 121.5(9) . .
N26 C73 C72 111.1(7) . .
C74 C73 C72 127.2(9) . .
C73 C74 C75 117.7(10) . .
C73 C74 H33 121.1 . .
C75 C74 H33 121.1 . .
C74 C75 C74 120.8(11) . 6
C74 C75 H47 119.6 . .
C74 C75 H47 119.6 6 .
N1S C1S C2S 174(5) . .
N2S C3S C4S 173(3) . .
C7S C6S C5S 125(9) . .
O1S C5S C6S 134(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.982(7) .
Cu1 N22 1.992(6) .
Cu1 N12 2.108(6) .
Cu1 N10 2.132(7) .
Cu1 N21 2.152(5) .
Cu1 N21 2.152(5) 6
Cu2 N9 1.979(8) .
Cu2 N26 1.984(9) .
Cu2 N25 2.011(6) .
Cu2 N25 2.011(6) 6
Cu2 N8 2.294(8) .
Cu3 N24 1.876(6) .
Cu3 N2 1.877(6) .
Cu3 N1 2.041(6) .
Cu3 N23 2.044(7) .
Cu4 N20 1.977(5) .
Cu4 N4 1.986(5) .
Cu4 N5 2.002(5) .
Cu4 N3 2.011(5) .
Cu4 N19 2.283(6) .
Cu5 N6 1.882(5) .
Cu5 N16 1.902(5) .
Cu5 N7 2.042(5) .
Cu5 N15 2.066(6) .
Cu6 N13 1.967(7) .
Cu6 N18 1.992(8) .
Cu6 N17 2.017(5) 6
Cu6 N17 2.017(5) .
Cu6 N14 2.271(7) .
N1 C1 1.331(9) .
N1 C5 1.352(10) .
N2 N3 1.350(8) .
N2 C6 1.355(9) .
N3 C8 1.343(9) .
N4 C9 1.319(9) .
N4 C13 1.346(9) .
N5 N6 1.327(7) .
N5 C14 1.349(8) .
N6 C16 1.354(8) .
N7 C17 1.344(9) .
N7 C21 1.359(9) .
N8 C22 1.334(12) .
N8 C26 1.352(12) .
N9 N10 1.329(10) .
N9 C27 1.348(11) .
N10 C29 1.328(11) .
N11 C30 1.346(10) .
N11 C34 1.355(10) .
N12 C35 1.339(10) .
N12 N13 1.365(10) .
N13 C37 1.356(11) .
N14 C42 1.339(12) .
N14 C38 1.356(12) .
N15 C43 1.331(9) .
N15 C47 1.356(9) .
N16 N17 1.334(7) .
N16 C48 1.340(8) .
N17 C50 1.337(8) .
N18 C51 1.348(8) 6
N18 C51 1.349(8) .
N19 C54 1.341(10) .
N19 C58 1.362(9) .
N20 N21 1.347(7) .
N20 C59 1.360(8) .
N21 C61 1.349(8) .
N22 C62 1.353(7) .
N22 C62 1.353(7) 6
N23 C65 1.346(11) .
N23 C69 1.372(12) .
N24 C70 1.351(9) .
N24 N25 1.354(8) .
N25 C72 1.348(9) .
N26 C73 1.337(9) .
N26 C73 1.337(9) 6
B1 F12 1.25(2) .
B1 F14 1.281(14) .
B1 F13 1.322(16) .
B1 F11 1.35(2) .
B2 F22 1.287(16) .
B2 F23 1.302(16) .
B2 F21 1.305(17) .
B2 F24 1.335(17) .
B3 F32 1.320(15) .
B3 F33 1.362(10) .
B3 F33 1.362(10) 6_565
B3 F31 1.367(15) .
B4 F41 1.246(12) .
B4 F41 1.246(12) 6_565
B4 F43 1.299(14) .
B4 F44 1.364(13) .
B4 F42 1.450(10) 6_565
B4 F42 1.450(10) .
B5 F51 1.274(11) .
B5 F51 1.274(11) 2_656
B5 F52 1.299(15) .
B5 F52 1.299(15) 2_656
F41 F41 1.20(3) 6_565
F41 F42 1.21(2) 6_565
F42 F41 1.21(2) 6_565
F52 F52 1.60(4) 2_656
C1 C2 1.373(11) .
C1 H21 0.9500 .
C2 C3 1.369(14) .
C2 H41 0.9500 .
C3 C4 1.381(12) .
C3 H34 0.9500 .
C4 C5 1.418(9) .
C4 H42 0.9500 .
C5 C6 1.426(10) .
C6 C7 1.392(11) .
C7 C8 1.397(9) .
C7 H11 0.9500 .
C8 C9 1.471(10) .
C9 C10 1.406(10) .
C10 C11 1.400(12) .
C10 H20 0.9500 .
C11 C12 1.388(11) .
C11 H40 0.9500 .
C12 C13 1.384(10) .
C12 H25 0.9500 .
C13 C14 1.455(10) .
C14 C15 1.387(9) .
C15 C16 1.372(10) .
C15 H17 0.9500 .
C16 C17 1.473(9) .
C17 C18 1.390(9) .
C18 C19 1.392(11) .
C18 H45 0.9500 .
C19 C20 1.395(12) .
C19 H46 0.9500 .
C20 C21 1.378(10) .
C20 H14 0.9500 .
C21 H24 0.9500 .
C22 C23 1.366(17) .
C22 H43 0.9500 .
C23 C24 1.350(17) .
C23 H26 0.9500 .
C24 C25 1.435(13) .
C24 H12 0.9500 .
C25 C26 1.393(13) .
C25 H32 0.9500 .
C26 C27 1.440(11) .
C27 C28 1.416(12) .
C28 C29 1.408(11) .
C28 H2 0.9500 .
C29 C30 1.466(11) .
C30 C31 1.403(12) .
C31 C32 1.371(12) .
C31 H5 0.9500 .
C32 C33 1.378(13) .
C32 H6 0.9500 .
C33 C34 1.392(12) .
C33 H13 0.9500 .
C34 C35 1.474(11) .
C35 C36 1.384(11) .
C36 C37 1.400(12) .
C36 H1 0.9500 .
C37 C38 1.458(12) .
C38 C39 1.381(13) .
C39 C40 1.395(13) .
C39 H23 0.9500 .
C40 C41 1.354(16) .
C40 H16 0.9500 .
C41 C42 1.403(15) .
C41 H9 0.9500 .
C42 H30 0.9500 .
C43 C44 1.387(11) .
C43 H18 0.9500 .
C44 C45 1.372(13) .
C44 H31 0.9500 .
C45 C46 1.383(13) .
C45 H44 0.9500 .
C46 C47 1.381(10) .
C46 H19 0.9500 .
C47 C48 1.456(10) .
C48 C49 1.401(10) .
C49 C50 1.375(10) .
C49 H7 0.9500 .
C50 C51 1.460(10) .
C51 C52 1.383(9) .
C52 C53 1.394(9) .
C52 H10 0.9500 .
C53 C52 1.394(9) 6
C53 H22 0.9500 .
C54 C55 1.371(13) .
C54 H27 0.9500 .
C55 C56 1.377(14) .
C55 H38 0.9500 .
C56 C57 1.390(11) .
C56 H36 0.9500 .
C57 C58 1.382(10) .
C57 H15 0.9500 .
C58 C59 1.445(9) .
C59 C60 1.399(9) .
C60 C61 1.385(9) .
C60 H3 0.9500 .
C61 C62 1.463(9) .
C62 C63 1.390(9) .
C63 C64 1.391(8) .
C63 H8 0.9500 .
C64 C63 1.391(8) 6
C64 H4 0.9500 .
C65 C66 1.387(15) .
C65 H29 0.9500 .
C66 C67 1.392(18) .
C66 H35 0.9500 .
C67 C68 1.348(18) .
C67 H39 0.9500 .
C68 C69 1.396(12) .
C68 H37 0.9500 .
C69 C70 1.445(12) .
C70 C71 1.394(13) .
C71 C72 1.388(12) .
C71 H28 0.9500 .
C72 C73 1.454(12) .
C73 C74 1.387(11) .
C74 C75 1.388(12) .
C74 H33 0.9500 .
C75 C74 1.388(13) 6
C75 H47 0.9500 .
O2W O2W 1.06(4) 6_565
N1S C1S 1.215(18) .
N2S C3S 1.099(14) .
C1S C2S 1.446(19) .
C3S C4S 1.331(15) .
C6S C7S 1.53(2) .
C6S C5S 1.55(2) .
C5S O1S 1.43(2) .
