#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:29:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178872 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/01/4110134.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_4110134
loop_
_publ_author_name
'Manfred Scheer'
'Andrea Schindler'
'Roger Merkle'
'Brian P. Johnson'
'Michael Linseis'
'Rainer Winter'
'Christopher E. Anson'
'Alexander V. Virovets'
_publ_section_title
;
 Fullerene C60 as an Endohedral Molecule within an Inorganic Supramolecule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13386
_journal_page_last               13387
_journal_paper_doi               10.1021/ja075926m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C246 H253 Cl38 Cu26 Fe13 N10 O2 P65'
_chemical_formula_weight         9119.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.557(2)
_cell_length_b                   28.5810(11)
_cell_length_c                   27.0630(11)
_cell_measurement_reflns_used    85908
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.32
_cell_volume                     38332(3)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2314
_diffrn_reflns_av_sigmaI/netI    0.2462
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            153103
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       plate
_exptl_crystal_F_000             18112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.601
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         34493
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2575
_refine_ls_R_factor_gt           0.1115
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1943P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3187
_refine_ls_wR_factor_ref         0.3917
_reflns_number_gt                11855
_reflns_number_total             34493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075926msi20070807_075616.cif
_cod_data_source_block           fin
_cod_database_code               4110134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
_atom_site_disorder_group
C1F C 0.0858 0.6597 0.1366 0.090 Uiso 0.50 1 d P 1
C2F C 0.1023 0.6595 0.0933 0.090 Uiso 0.50 1 d P 1
C3F C 0.0953 0.7013 0.0636 0.090 Uiso 0.50 1 d P 1
C4F C 0.0748 0.7267 0.0896 0.090 Uiso 0.50 1 d P 1
C5F C 0.0685 0.7009 0.1353 0.090 Uiso 0.50 1 d P 1
C6F C 0.1152 0.7258 0.0384 0.090 Uiso 0.50 1 d P 1
C7F C 0.1430 0.7100 0.0415 0.090 Uiso 0.50 1 d P 1
C8F C 0.1609 0.7500 0.0438 0.090 Uiso 0.50 2 d SP 1
C9F C 0.1841 0.7500 0.0738 0.090 Uiso 0.50 2 d SP 1
C10F C 0.1904 0.7097 0.1020 0.090 Uiso 0.50 1 d P 1
C11F C 0.1738 0.6710 0.0993 0.090 Uiso 0.50 1 d P 1
C12F C 0.1496 0.6713 0.0686 0.090 Uiso 0.50 1 d P 1
C13F C 0.1289 0.6453 0.0948 0.090 Uiso 0.50 1 d P 1
C14F C 0.2013 0.7254 0.1486 0.090 Uiso 0.50 1 d P 1
C15F C 0.1950 0.7008 0.1924 0.090 Uiso 0.50 1 d P 1
C16F C 0.1780 0.6601 0.1892 0.090 Uiso 0.50 1 d P 1
C17F C 0.1676 0.6450 0.1452 0.090 Uiso 0.50 1 d P 1
C18F C 0.1395 0.6298 0.1415 0.090 Uiso 0.50 1 d P 1
C19F C 0.1240 0.6302 0.1836 0.090 Uiso 0.50 1 d P 1
C20F C 0.1352 0.6457 0.2305 0.090 Uiso 0.50 1 d P 1
C21F C 0.1615 0.6607 0.2333 0.090 Uiso 0.50 1 d P 1
C22F C 0.1892 0.7271 0.2367 0.090 Uiso 0.50 1 d P 1
C23F C 0.1677 0.7014 0.2626 0.090 Uiso 0.50 1 d P 1
C24F C 0.1478 0.7256 0.2874 0.090 Uiso 0.50 1 d P 1
C25F C 0.1203 0.7107 0.2847 0.090 Uiso 0.50 1 d P 1
C26F C 0.1139 0.6707 0.2567 0.090 Uiso 0.50 1 d P 1
C27F C 0.0966 0.6450 0.1819 0.090 Uiso 0.50 1 d P 1
C28F C 0.0625 0.7250 0.1764 0.090 Uiso 0.50 1 d P 1
C29F C 0.0730 0.7091 0.2240 0.090 Uiso 0.50 1 d P 1
C30F C 0.0903 0.6711 0.2268 0.090 Uiso 0.50 1 d P 1
C31F C 0.0798 0.7500 0.2525 0.090 Uiso 0.50 2 d SP 1
C32F C 0.1026 0.7500 0.2817 0.090 Uiso 0.50 2 d SP 1
C1J C 0.1464 0.6597 0.0783 0.090 Uiso 0.50 1 d P 2
C2J C 0.1701 0.6596 0.1085 0.090 Uiso 0.50 1 d P 2
C3J C 0.1863 0.7014 0.0957 0.090 Uiso 0.50 1 d P 2
C4J C 0.1721 0.7268 0.0582 0.090 Uiso 0.50 1 d P 2
C5J C 0.1471 0.7010 0.0467 0.090 Uiso 0.50 1 d P 2
C6J C 0.2000 0.7258 0.1322 0.090 Uiso 0.50 1 d P 2
C7J C 0.1983 0.7101 0.1832 0.090 Uiso 0.50 1 d P 2
C8J C 0.1971 0.7500 0.2158 0.090 Uiso 0.50 2 d SP 2
C9J C 0.1807 0.7500 0.2583 0.090 Uiso 0.50 2 d SP 2
C10J C 0.1653 0.7097 0.2700 0.090 Uiso 0.50 1 d P 2
C11J C 0.1668 0.6711 0.2395 0.090 Uiso 0.50 1 d P 2
C12J C 0.1835 0.6714 0.1951 0.090 Uiso 0.50 1 d P 2
C13J C 0.1692 0.6453 0.1573 0.090 Uiso 0.50 1 d P 2
C14J C 0.1399 0.7255 0.2898 0.090 Uiso 0.50 1 d P 2
C15J C 0.1160 0.7009 0.2783 0.090 Uiso 0.50 1 d P 2
C16J C 0.1177 0.6601 0.2473 0.090 Uiso 0.50 1 d P 2
C17J C 0.1417 0.6451 0.2281 0.090 Uiso 0.50 1 d P 2
C18J C 0.1437 0.6298 0.1767 0.090 Uiso 0.50 1 d P 2
C19J C 0.1208 0.6302 0.1483 0.090 Uiso 0.50 1 d P 2
C20J C 0.0952 0.6457 0.1687 0.090 Uiso 0.50 1 d P 2
C21J C 0.0936 0.6608 0.2171 0.090 Uiso 0.50 1 d P 2
C22J C 0.0918 0.7271 0.2677 0.090 Uiso 0.50 1 d P 2
C23J C 0.0776 0.7014 0.2282 0.090 Uiso 0.50 1 d P 2
C24J C 0.0641 0.7257 0.1919 0.090 Uiso 0.50 1 d P 2
C25J C 0.0655 0.7107 0.1416 0.090 Uiso 0.50 1 d P 2
C26J C 0.0809 0.6707 0.1297 0.090 Uiso 0.50 1 d P 2
C27J C 0.1217 0.6450 0.0981 0.090 Uiso 0.50 1 d P 2
C28J C 0.1247 0.7251 0.0357 0.090 Uiso 0.50 1 d P 2
C29J C 0.0987 0.7092 0.0550 0.090 Uiso 0.50 1 d P 2
C30J C 0.0972 0.6711 0.0866 0.090 Uiso 0.50 1 d P 2
C31J C 0.0832 0.7500 0.0674 0.090 Uiso 0.50 2 d SP 2
C32J C 0.0672 0.7500 0.1091 0.090 Uiso 0.50 2 d SP 2
Cu1 Cu -0.02207(11) 0.7500 0.14354(17) 0.0765(14) Uani 1 2 d S .
Cu2 Cu -0.00690(6) 0.65963(9) 0.25392(10) 0.0454(7) Uani 1 1 d . .
Cu3 Cu 0.05868(5) 0.66544(8) -0.07566(9) 0.0411(7) Uani 1 1 d . .
Cu4 Cu 0.09660(6) 0.49154(8) 0.13876(9) 0.0435(7) Uani 1 1 d . .
Cu5 Cu 0.05478(6) 0.61617(8) 0.37817(9) 0.0411(7) Uani 1 1 d . .
Cu6 Cu 0.14997(6) 0.61559(9) -0.09180(9) 0.0420(7) Uani 1 1 d . .
Cu7 Cu 0.17074(6) 0.50931(9) 0.03153(9) 0.0468(7) Uani 1 1 d . .
Cu8 Cu 0.12535(6) 0.52316(9) 0.30658(9) 0.0475(7) Uani 1 1 d . .
Cu9 Cu 0.09112(8) 0.7500 0.44982(12) 0.0414(9) Uani 1 2 d S .
Cu10 Cu 0.20883(9) 0.7500 -0.08137(14) 0.0511(10) Uani 1 2 d S .
Cu11 Cu 0.24615(7) 0.55951(12) 0.12084(11) 0.0675(9) Uani 1 1 d . .
Cu12 Cu 0.22835(7) 0.55469(12) 0.28430(10) 0.0655(9) Uani 1 1 d . .
Cu13 Cu 0.21186(6) 0.60634(11) 0.37016(11) 0.0639(9) Uani 1 1 d . .
Cu14 Cu 0.18536(9) 0.7500 0.43373(16) 0.0601(12) Uani 1 2 d S .
Cu15 Cu 0.27775(6) 0.69883(12) 0.05409(12) 0.0670(9) Uani 1 1 d . .
Fe1 Fe 0.03800(6) 0.52145(9) 0.25573(10) 0.0380(7) Uani 1 1 d . .
Fe2 Fe 0.08724(6) 0.52718(9) -0.02113(10) 0.0358(7) Uani 1 1 d . .
Fe3 Fe 0.18109(7) 0.47012(11) 0.18840(11) 0.0505(9) Uani 1 1 d . .
Fe4 Fe 0.00939(9) 0.7500 0.38308(14) 0.0364(10) Uani 1 2 d S .
Fe5 Fe -0.00828(9) 0.7500 -0.01939(15) 0.0403(11) Uani 1 2 d S .
Fe6 Fe 0.23235(7) 0.60472(11) -0.03552(11) 0.0465(8) Uani 1 1 d . .
Fe7 Fe 0.12301(9) 0.7500 -0.15013(14) 0.0371(10) Uani 1 2 d S .
Fe8 Fe 0.13643(6) 0.61701(10) 0.44051(10) 0.0401(8) Uani 1 1 d . .
P11 P 0.07142(12) 0.53148(17) 0.19505(19) 0.0377(13) Uani 1 1 d . .
P12 P 0.08410(12) 0.54298(18) 0.26832(19) 0.0397(14) Uani 1 1 d . .
P13 P 0.05439(12) 0.58494(17) 0.30050(18) 0.0367(13) Uani 1 1 d . .
P14 P 0.02506(12) 0.60117(19) 0.24722(19) 0.0409(14) Uani 1 1 d . .
P15 P 0.03475(13) 0.56669(19) 0.18098(19) 0.0431(14) Uani 1 1 d . .
P21 P 0.06248(12) 0.57429(18) 0.03728(19) 0.0397(14) Uani 1 1 d . .
P22 P 0.07827(12) 0.60858(17) -0.02587(19) 0.0366(13) Uani 1 1 d . .
P23 P 0.11872(12) 0.58750(18) -0.03650(19) 0.0375(13) Uani 1 1 d . .
P24 P 0.12849(12) 0.54020(18) 0.01984(19) 0.0371(13) Uani 1 1 d . .
P25 P 0.09445(12) 0.53369(18) 0.06600(19) 0.0405(14) Uani 1 1 d . .
P31 P 0.20670(13) 0.5342(2) 0.1562(2) 0.0525(17) Uani 1 1 d . .
P32 P 0.19604(13) 0.5378(2) 0.2314(2) 0.0493(16) Uani 1 1 d . .
P33 P 0.15448(12) 0.5216(2) 0.23812(19) 0.0419(14) Uani 1 1 d . .
P34 P 0.14005(13) 0.50636(19) 0.16651(19) 0.0427(15) Uani 1 1 d . .
P35 P 0.17218(13) 0.5135(2) 0.11651(19) 0.0434(14) Uani 1 1 d . .
P41 P 0.05653(17) 0.7500 0.3940(3) 0.0388(19) Uani 1 2 d S .
P42 P 0.03981(11) 0.69050(17) 0.35956(19) 0.0349(13) Uani 1 1 d . .
P43 P 0.01288(11) 0.71303(18) 0.30453(19) 0.0356(13) Uani 1 1 d . .
P51 P -0.0058(2) 0.7500 0.0676(3) 0.055(2) Uani 1 2 d S .
P52 P 0.00941(14) 0.6892(2) 0.0327(2) 0.0532(17) Uani 1 1 d . .
P53 P 0.03365(13) 0.71294(19) -0.0251(2) 0.0436(14) Uani 1 1 d . .
P61 P 0.23046(13) 0.5984(2) 0.0523(2) 0.0478(15) Uani 1 1 d . .
P62 P 0.19651(13) 0.5750(2) 0.0125(2) 0.0451(15) Uani 1 1 d . .
P63 P 0.18688(12) 0.62570(19) -0.0408(2) 0.0419(14) Uani 1 1 d . .
P64 P 0.21413(12) 0.6820(2) -0.0333(2) 0.0445(15) Uani 1 1 d . .
P65 P 0.24151(13) 0.6643(2) 0.0236(2) 0.0508(16) Uani 1 1 d . .
P71 P 0.16115(17) 0.7500 -0.0943(3) 0.041(2) Uani 1 2 d S .
P72 P 0.13569(12) 0.69141(18) -0.09510(19) 0.0372(13) Uani 1 1 d . .
P73 P 0.09560(12) 0.71316(18) -0.08993(19) 0.0381(13) Uani 1 1 d . .
P81 P 0.15798(13) 0.6871(2) 0.4142(2) 0.0451(15) Uani 1 1 d . .
P82 P 0.11620(12) 0.68872(18) 0.41908(19) 0.0381(13) Uani 1 1 d . .
P83 P 0.10051(12) 0.62889(18) 0.38530(19) 0.0382(13) Uani 1 1 d . .
P84 P 0.13337(12) 0.58911(18) 0.35728(19) 0.0384(13) Uani 1 1 d . .
P85 P 0.16892(12) 0.6249(2) 0.3773(2) 0.0434(14) Uani 1 1 d . .
Cl1M Cl -0.00108(15) 0.6838(2) 0.1732(2) 0.072(2) Uani 1 1 d . .
Cl2M Cl 0.23025(14) 0.6368(2) 0.2962(2) 0.0711(19) Uani 1 1 d . .
Cl3M Cl 0.21824(16) 0.5256(2) 0.3626(2) 0.077(2) Uani 1 1 d . .
Cl1 Cl -0.04981(17) 0.6383(3) 0.2680(3) 0.058(2) Uani 0.50 1 d P .
O1 O -0.04981(17) 0.6383(3) 0.2680(3) 0.058(2) Uani 0.50 1 d P .
Cl2 Cl 0.03843(12) 0.63889(18) -0.1430(2) 0.0514(15) Uani 1 1 d . .
Cl3 Cl 0.08545(14) 0.41709(18) 0.1286(2) 0.0617(18) Uani 1 1 d . .
Cl4 Cl 0.03261(13) 0.58031(18) 0.4383(2) 0.0528(15) Uani 1 1 d . .
Cl5 Cl 0.15466(12) 0.57574(19) -0.16228(19) 0.0508(15) Uani 1 1 d . .
Cl6 Cl 0.18261(13) 0.44198(19) -0.0044(2) 0.0563(16) Uani 1 1 d . .
Cl7 Cl 0.12314(15) 0.4570(2) 0.3494(2) 0.0664(19) Uani 1 1 d . .
Cl8 Cl 0.0807(2) 0.7500 0.5287(3) 0.057(2) Uani 1 2 d S .
Cl9 Cl 0.2297(2) 0.7500 -0.1536(3) 0.066(3) Uani 1 2 d S .
Cl10 Cl 0.28005(16) 0.5073(3) 0.1126(3) 0.097(3) Uani 1 1 d . .
Cl11 Cl 0.2068(2) 0.7500 0.5055(4) 0.098(4) Uani 1 2 d S .
Cl12 Cl 0.2987(2) 0.7500 -0.0007(4) 0.086(3) Uani 1 2 d S .
Cl13 Cl 0.26634(19) 0.7500 0.1184(3) 0.064(2) Uani 1 2 d S .
O2 O -0.0658(7) 0.7500 0.1754(12) 0.115(11) Uani 1 2 d S .
N1 N 0.2131(6) 0.7500 0.3799(14) 0.072(11) Uani 1 2 d S .
N2 N 0.2362(6) 0.6350(11) 0.4232(10) 0.100(9) Uani 1 1 d . .
N3 N 0.2654(5) 0.5358(11) 0.2663(9) 0.108(11) Uani 1 1 d . .
N4 N 0.2583(5) 0.6111(12) 0.1627(9) 0.095(10) Uani 1 1 d . .
N5 N 0.3048(5) 0.6535(10) 0.0844(9) 0.095(8) Uani 1 1 d . .
C11 C 0.2274(9) 0.7500 0.3568(15) 0.059(11) Uani 1 2 d S .
C12 C 0.2545(13) 0.7500 0.319(2) 0.19(3) Uani 1 2 d S .
H12A H 0.2689 0.7326 0.3343 0.282 Uiso 0.50 1 calc PR .
H12B H 0.2603 0.7816 0.3136 0.282 Uiso 0.50 1 calc PR .
H12C H 0.2497 0.7358 0.2882 0.282 Uiso 0.50 1 calc PR .
C21 C 0.2494(8) 0.6480(13) 0.4519(13) 0.101(11) Uani 1 1 d . .
C22 C 0.2632(10) 0.6699(19) 0.4948(15) 0.24(3) Uani 1 1 d . .
H22P H 0.2823 0.6647 0.4922 0.359 Uiso 1 1 calc R .
H22Q H 0.2567 0.6562 0.5249 0.359 Uiso 1 1 calc R .
H22R H 0.2597 0.7029 0.4950 0.359 Uiso 1 1 calc R .
C31 C 0.2843(7) 0.5230(14) 0.2546(10) 0.099(12) Uani 1 1 d . .
C32 C 0.3088(8) 0.5006(16) 0.2354(14) 0.17(2) Uani 1 1 d . .
H32P H 0.3240 0.5208 0.2406 0.252 Uiso 1 1 calc R .
H32Q H 0.3067 0.4947 0.2007 0.252 Uiso 1 1 calc R .
H32R H 0.3117 0.4715 0.2524 0.252 Uiso 1 1 calc R .
C41 C 0.2670(6) 0.6355(12) 0.1865(10) 0.075(9) Uani 1 1 d . .
C42 C 0.2827(9) 0.6735(15) 0.2163(14) 0.17(2) Uani 1 1 d . .
H42J H 0.2737 0.6790 0.2473 0.257 Uiso 1 1 calc R .
H42K H 0.2832 0.7021 0.1977 0.257 Uiso 1 1 calc R .
H42L H 0.3008 0.6630 0.2223 0.257 Uiso 1 1 calc R .
C51 C 0.3183(7) 0.6222(15) 0.1007(12) 0.108(13) Uani 1 1 d . .
C52 C 0.3313(14) 0.579(2) 0.1163(15) 0.34(6) Uani 1 1 d . .
H52J H 0.3448 0.5854 0.1406 0.514 Uiso 1 1 calc R .
H52K H 0.3395 0.5638 0.0883 0.514 Uiso 1 1 calc R .
H52L H 0.3180 0.5580 0.1303 0.514 Uiso 1 1 calc R .
C111 C 0.0003(5) 0.4888(7) 0.2531(8) 0.046(6) Uani 1 1 d . .
C112 C 0.0195(6) 0.4594(7) 0.2349(9) 0.055(7) Uani 1 1 d . .
C113 C 0.0394(5) 0.4506(7) 0.2698(7) 0.041(5) Uani 1 1 d . .
C114 C 0.0313(5) 0.4746(7) 0.3130(8) 0.049(6) Uani 1 1 d . .
C115 C 0.0067(5) 0.4992(7) 0.3023(7) 0.042(5) Uani 1 1 d . .
C121 C -0.0258(4) 0.5066(8) 0.2270(9) 0.063(7) Uani 1 1 d . .
H12A H -0.0401 0.4844 0.2319 0.095 Uiso 1 1 calc R .
H12B H -0.0225 0.5103 0.1923 0.095 Uiso 1 1 calc R .
H12C H -0.0310 0.5362 0.2409 0.095 Uiso 1 1 calc R .
C122 C 0.0179(5) 0.4383(7) 0.1845(8) 0.064(7) Uani 1 1 d . .
H12D H 0.0081 0.4094 0.1861 0.097 Uiso 1 1 calc R .
H12E H 0.0358 0.4325 0.1724 0.097 Uiso 1 1 calc R .
H12F H 0.0088 0.4595 0.1626 0.097 Uiso 1 1 calc R .
C123 C 0.0632(5) 0.4187(8) 0.2666(7) 0.059(7) Uani 1 1 d . .
H12G H 0.0578 0.3875 0.2752 0.089 Uiso 1 1 calc R .
H12H H 0.0769 0.4292 0.2892 0.089 Uiso 1 1 calc R .
H12I H 0.0702 0.4190 0.2336 0.089 Uiso 1 1 calc R .
C124 C 0.0459(5) 0.4708(7) 0.3625(7) 0.055(7) Uani 1 1 d . .
H12J H 0.0383 0.4458 0.3815 0.083 Uiso 1 1 calc R .
H12K H 0.0441 0.4997 0.3804 0.083 Uiso 1 1 calc R .
H12L H 0.0647 0.4647 0.3569 0.083 Uiso 1 1 calc R .
C125 C -0.0095(6) 0.5265(8) 0.3366(8) 0.067(8) Uani 1 1 d . .
H12M H -0.0223 0.5064 0.3528 0.100 Uiso 1 1 calc R .
H12N H -0.0190 0.5505 0.3188 0.100 Uiso 1 1 calc R .
H12O H 0.0020 0.5407 0.3609 0.100 Uiso 1 1 calc R .
C211 C 0.0995(5) 0.4790(7) -0.0739(7) 0.046(6) Uani 1 1 d . .
C212 C 0.0787(4) 0.5068(6) -0.0946(8) 0.039(5) Uani 1 1 d . .
C213 C 0.0565(5) 0.5004(7) -0.0652(9) 0.046(6) Uani 1 1 d . .
C214 C 0.0628(5) 0.4695(7) -0.0246(8) 0.052(6) Uani 1 1 d . .
C215 C 0.0892(5) 0.4558(7) -0.0323(8) 0.050(6) Uani 1 1 d . .
C221 C 0.1270(5) 0.4717(8) -0.0969(8) 0.058(7) Uani 1 1 d . .
H22A H 0.1262 0.4463 -0.1202 0.087 Uiso 1 1 calc R .
H22B H 0.1399 0.4644 -0.0716 0.087 Uiso 1 1 calc R .
H22C H 0.1325 0.4997 -0.1137 0.087 Uiso 1 1 calc R .
C222 C 0.0816(5) 0.5338(7) -0.1410(7) 0.057(7) Uani 1 1 d . .
H22D H 0.0762 0.5147 -0.1684 0.086 Uiso 1 1 calc R .
H22E H 0.1001 0.5430 -0.1451 0.086 Uiso 1 1 calc R .
H22F H 0.0704 0.5611 -0.1395 0.086 Uiso 1 1 calc R .
C223 C 0.0294(5) 0.5225(8) -0.0725(8) 0.064(7) Uani 1 1 d . .
H22G H 0.0188 0.5034 -0.0942 0.096 Uiso 1 1 calc R .
H22H H 0.0317 0.5530 -0.0869 0.096 Uiso 1 1 calc R .
H22I H 0.0205 0.5254 -0.0412 0.096 Uiso 1 1 calc R .
C224 C 0.0435(6) 0.4508(9) 0.0162(10) 0.079(8) Uani 1 1 d . .
H22J H 0.0345 0.4231 0.0045 0.118 Uiso 1 1 calc R .
H22K H 0.0303 0.4742 0.0240 0.118 Uiso 1 1 calc R .
H22L H 0.0537 0.4434 0.0453 0.118 Uiso 1 1 calc R .
C225 C 0.1048(6) 0.4200(7) -0.0010(8) 0.063(8) Uani 1 1 d . .
H22M H 0.1020 0.3892 -0.0143 0.094 Uiso 1 1 calc R .
H22N H 0.0984 0.4210 0.0324 0.094 Uiso 1 1 calc R .
H22O H 0.1237 0.4274 -0.0017 0.094 Uiso 1 1 calc R .
C311 C 0.1897(6) 0.4177(8) 0.2398(10) 0.074(9) Uani 1 1 d . .
C312 C 0.2127(6) 0.4228(10) 0.2089(11) 0.076(9) Uani 1 1 d . .
C313 C 0.2022(7) 0.4120(9) 0.1578(9) 0.066(8) Uani 1 1 d . .
C314 C 0.1754(7) 0.4020(8) 0.1586(8) 0.062(8) Uani 1 1 d . .
C315 C 0.1656(6) 0.4032(8) 0.2091(9) 0.066(8) Uani 1 1 d . .
C321 C 0.1889(7) 0.4212(10) 0.2954(8) 0.102(13) Uani 1 1 d . .
H32A H 0.1942 0.3918 0.3096 0.152 Uiso 1 1 calc R .
H32B H 0.1709 0.4289 0.3059 0.152 Uiso 1 1 calc R .
H32C H 0.2011 0.4452 0.3061 0.152 Uiso 1 1 calc R .
C322 C 0.2399(7) 0.4338(11) 0.2240(10) 0.095(10) Uani 1 1 d . .
H32D H 0.2496 0.4054 0.2305 0.142 Uiso 1 1 calc R .
H32E H 0.2394 0.4525 0.2535 0.142 Uiso 1 1 calc R .
H32F H 0.2488 0.4509 0.1982 0.142 Uiso 1 1 calc R .
C323 C 0.2214(6) 0.4137(9) 0.1157(10) 0.084(10) Uani 1 1 d . .
H32G H 0.2282 0.3829 0.1093 0.127 Uiso 1 1 calc R .
H32H H 0.2361 0.4342 0.1237 0.127 Uiso 1 1 calc R .
H32I H 0.2123 0.4252 0.0868 0.127 Uiso 1 1 calc R .
C324 C 0.1587(6) 0.3881(7) 0.1181(8) 0.067(8) Uani 1 1 d . .
H32J H 0.1604 0.3549 0.1131 0.101 Uiso 1 1 calc R .
H32K H 0.1642 0.4043 0.0887 0.101 Uiso 1 1 calc R .
H32L H 0.1402 0.3956 0.1254 0.101 Uiso 1 1 calc R .
C325 C 0.1385(6) 0.3915(7) 0.2287(11) 0.086(10) Uani 1 1 d . .
H32M H 0.1374 0.3584 0.2345 0.129 Uiso 1 1 calc R .
H32N H 0.1250 0.4005 0.2051 0.129 Uiso 1 1 calc R .
H32O H 0.1356 0.4079 0.2591 0.129 Uiso 1 1 calc R .
C411 C -0.0026(5) 0.7261(7) 0.4532(8) 0.047(6) Uani 1 1 d . .
C412 C -0.0202(5) 0.7116(8) 0.4168(9) 0.056(7) Uani 1 1 d . .
C413 C -0.0327(9) 0.7500 0.3929(13) 0.065(11) Uani 1 2 d S .
C421 C 0.0141(6) 0.6969(8) 0.4890(8) 0.077(9) Uani 1 1 d . .
H42A H 0.0037 0.6906 0.5181 0.116 Uiso 1 1 calc R .
H42B H 0.0302 0.7138 0.4979 0.116 Uiso 1 1 calc R .
H42C H 0.0191 0.6679 0.4734 0.116 Uiso 1 1 calc R .
C422 C -0.0283(5) 0.6589(7) 0.4029(9) 0.060(7) Uani 1 1 d . .
H42D H -0.0428 0.6487 0.4238 0.091 Uiso 1 1 calc R .
H42E H -0.0130 0.6388 0.4075 0.091 Uiso 1 1 calc R .
H42F H -0.0339 0.6577 0.3690 0.091 Uiso 1 1 calc R .
C423 C -0.0539(7) 0.7500 0.3516(16) 0.074(12) Uani 1 2 d S .
H42G H -0.0717 0.7500 0.3658 0.112 Uiso 1 2 calc SR .
H42H H -0.0517 0.7226 0.3315 0.112 Uiso 0.50 1 calc PR .
H42I H -0.0517 0.7774 0.3315 0.112 Uiso 0.50 1 calc PR .
C511 C -0.0224(6) 0.7500 -0.0931(10) 0.038(7) Uani 1 2 d S .
C512 C -0.0314(4) 0.7097(7) -0.0679(8) 0.045(6) Uani 1 1 d . .
C513 C -0.0479(5) 0.7253(6) -0.0282(7) 0.044(6) Uani 1 1 d . .
C521 C -0.0054(6) 0.7500 -0.1408(12) 0.057(9) Uani 1 2 d S .
H52A H -0.0172 0.7500 -0.1690 0.086 Uiso 1 2 calc SR .
H52B H 0.0058 0.7226 -0.1416 0.086 Uiso 0.50 1 calc PR .
H52C H 0.0058 0.7774 -0.1416 0.086 Uiso 0.50 1 calc PR .
C522 C -0.0266(6) 0.6590(8) -0.0831(10) 0.089(10) Uani 1 1 d . .
H52D H -0.0405 0.6493 -0.1057 0.134 Uiso 1 1 calc R .
H52E H -0.0270 0.6394 -0.0544 0.134 Uiso 1 1 calc R .
H52F H -0.0093 0.6564 -0.0989 0.134 Uiso 1 1 calc R .
C523 C -0.0633(5) 0.6965(8) 0.0068(10) 0.070(8) Uani 1 1 d . .
H52G H -0.0809 0.6905 -0.0065 0.105 Uiso 1 1 calc R .
H52H H -0.0650 0.7129 0.0376 0.105 Uiso 1 1 calc R .
H52I H -0.0540 0.6675 0.0121 0.105 Uiso 1 1 calc R .
C611 C 0.2716(5) 0.5816(8) -0.0492(8) 0.050(6) Uani 1 1 d . .
C612 C 0.2635(5) 0.6130(9) -0.0864(9) 0.059(7) Uani 1 1 d . .
C613 C 0.2405(4) 0.5948(8) -0.1105(8) 0.048(6) Uani 1 1 d . .
C614 C 0.2354(5) 0.5513(7) -0.0887(8) 0.046(6) Uani 1 1 d . .
C615 C 0.2538(4) 0.5435(8) -0.0502(8) 0.046(6) Uani 1 1 d . .
C621 C 0.2955(6) 0.5869(9) -0.0156(10) 0.089(10) Uani 1 1 d . .
H62A H 0.3110 0.5728 -0.0307 0.133 Uiso 1 1 calc R .
H62B H 0.2918 0.5718 0.0153 0.133 Uiso 1 1 calc R .
H62C H 0.2989 0.6195 -0.0100 0.133 Uiso 1 1 calc R .
C622 C 0.2777(6) 0.6600(9) -0.0983(8) 0.079(9) Uani 1 1 d . .
H62D H 0.2914 0.6550 -0.1229 0.118 Uiso 1 1 calc R .
H62E H 0.2858 0.6723 -0.0689 0.118 Uiso 1 1 calc R .
H62F H 0.2647 0.6820 -0.1107 0.118 Uiso 1 1 calc R .
C623 C 0.2249(6) 0.6169(8) -0.1537(8) 0.073(8) Uani 1 1 d . .
H62G H 0.2325 0.6063 -0.1844 0.110 Uiso 1 1 calc R .
H62H H 0.2263 0.6504 -0.1518 0.110 Uiso 1 1 calc R .
H62I H 0.2063 0.6078 -0.1519 0.110 Uiso 1 1 calc R .
C624 C 0.2142(5) 0.5200(8) -0.1055(8) 0.055(7) Uani 1 1 d . .
H62J H 0.2214 0.4990 -0.1299 0.082 Uiso 1 1 calc R .
H62K H 0.1998 0.5379 -0.1198 0.082 Uiso 1 1 calc R .
H62L H 0.2074 0.5023 -0.0780 0.082 Uiso 1 1 calc R .
C625 C 0.2554(4) 0.4999(7) -0.0178(8) 0.053(6) Uani 1 1 d . .
H62M H 0.2666 0.4770 -0.0337 0.079 Uiso 1 1 calc R .
H62N H 0.2376 0.4873 -0.0131 0.079 Uiso 1 1 calc R .
H62O H 0.2630 0.5080 0.0136 0.079 Uiso 1 1 calc R .
C711 C 0.1406(5) 0.7244(7) -0.2167(7) 0.050(6) Uani 1 1 d . .
C712 C 0.1128(5) 0.7098(7) -0.2115(7) 0.051(6) Uani 1 1 d . .
C713 C 0.0959(7) 0.7500 -0.2111(10) 0.042(8) Uani 1 2 d S .
C721 C 0.1645(5) 0.6949(8) -0.2204(8) 0.056(6) Uani 1 1 d . .
H72A H 0.1683 0.6884 -0.2545 0.085 Uiso 1 1 calc R .
H72B H 0.1614 0.6660 -0.2031 0.085 Uiso 1 1 calc R .
H72C H 0.1797 0.7107 -0.2059 0.085 Uiso 1 1 calc R .
C722 C 0.1029(5) 0.6610(8) -0.2128(8) 0.058(7) Uani 1 1 d . .
H72D H 0.1000 0.6516 -0.2464 0.087 Uiso 1 1 calc R .
H72E H 0.0862 0.6589 -0.1949 0.087 Uiso 1 1 calc R .
H72F H 0.1160 0.6408 -0.1977 0.087 Uiso 1 1 calc R .
C723 C 0.0662(8) 0.7500 -0.2091(11) 0.062(10) Uani 1 2 d S .
H72G H 0.0591 0.7500 -0.2421 0.093 Uiso 1 2 calc SR .
H72H H 0.0600 0.7774 -0.1920 0.093 Uiso 0.50 1 calc PR .
H72I H 0.0600 0.7226 -0.1920 0.093 Uiso 0.50 1 calc PR .
C811 C 0.1488(5) 0.5554(8) 0.4778(8) 0.053(6) Uani 1 1 d . .
C812 C 0.1212(6) 0.5605(8) 0.4828(7) 0.052(7) Uani 1 1 d . .
C813 C 0.1150(5) 0.6027(8) 0.5060(8) 0.055(7) Uani 1 1 d . .
C814 C 0.1404(5) 0.6261(8) 0.5168(7) 0.050(6) Uani 1 1 d . .
C815 C 0.1604(6) 0.5947(8) 0.5023(7) 0.053(6) Uani 1 1 d . .
C821 C 0.1631(5) 0.5155(7) 0.4590(9) 0.063(7) Uani 1 1 d . .
H82A H 0.1659 0.4934 0.4852 0.095 Uiso 1 1 calc R .
H82B H 0.1802 0.5252 0.4459 0.095 Uiso 1 1 calc R .
H82C H 0.1526 0.5010 0.4333 0.095 Uiso 1 1 calc R .
C822 C 0.0987(6) 0.5263(8) 0.4643(8) 0.074(9) Uani 1 1 d . .
H82D H 0.0952 0.5033 0.4892 0.111 Uiso 1 1 calc R .
H82E H 0.1046 0.5111 0.4346 0.111 Uiso 1 1 calc R .
H82F H 0.0825 0.5437 0.4576 0.111 Uiso 1 1 calc R .
C823 C 0.0871(5) 0.6209(8) 0.5205(8) 0.064(7) Uani 1 1 d . .
H82G H 0.0824 0.6090 0.5526 0.095 Uiso 1 1 calc R .
H82H H 0.0740 0.6105 0.4967 0.095 Uiso 1 1 calc R .
H82I H 0.0874 0.6544 0.5214 0.095 Uiso 1 1 calc R .
C824 C 0.1431(5) 0.6728(8) 0.5451(7) 0.065(8) Uani 1 1 d . .
H82J H 0.1445 0.6667 0.5799 0.097 Uiso 1 1 calc R .
H82K H 0.1276 0.6920 0.5389 0.097 Uiso 1 1 calc R .
H82L H 0.1591 0.6889 0.5342 0.097 Uiso 1 1 calc R .
C825 C 0.1910(6) 0.6037(9) 0.5084(9) 0.073(8) Uani 1 1 d . .
H82M H 0.1971 0.5901 0.5389 0.110 Uiso 1 1 calc R .
H82N H 0.1943 0.6368 0.5088 0.110 Uiso 1 1 calc R .
H82O H 0.2006 0.5897 0.4813 0.110 Uiso 1 1 calc R .
Cl0S Cl 0.0192(2) 0.9047(4) 0.5836(4) 0.139(4) Uiso 1 1 d . .
Cl1S Cl 0.0552(2) 0.9260(3) 0.6766(4) 0.176(5) Uiso 1 1 d . .
C1S C 0.0301(2) 0.8896(3) 0.6827(4) 0.094(10) Uiso 1 1 d R .
C2S C 0.0253(2) 0.8673(3) 0.7275(4) 0.084(9) Uiso 1 1 d R .
C3S C 0.0044(2) 0.8351(3) 0.7315(4) 0.114(12) Uiso 1 1 d R .
C4S C -0.0117(2) 0.8252(3) 0.6907(4) 0.177(19) Uiso 1 1 d R .
C5S C -0.0069(2) 0.8476(3) 0.6460(4) 0.117(12) Uiso 1 1 d R .
C6S C 0.0140(2) 0.8798(3) 0.6420(4) 0.068(7) Uiso 1 1 d R .
C7S C -0.1111(6) 0.2500 0.3455(16) 0.092(14) Uiso 1 2 d SD .
C8S C -0.0991(8) 0.2155(10) 0.3451(13) 0.110(11) Uiso 1 1 d D .
C9S C -0.0715(10) 0.2097(15) 0.3502(16) 0.150(16) Uiso 1 1 d . .
C10S C -0.0591(14) 0.2500 0.350(2) 0.15(2) Uiso 1 2 d S .
Cl3S Cl -0.1099(5) 0.1599(8) 0.3439(9) 0.157(9) Uiso 0.50 1 d PD .
Cl4S Cl -0.1466(3) 0.2500 0.3438(5) 0.161(6) Uiso 1 2 d SD .
C1U C -0.1005(3) 0.9877 0.2507(5) 0.346(9) Uiso 1 1 d R .
C2U C -0.0927(3) 0.9631 0.2926(5) 0.346(9) Uiso 1 1 d R .
C3U C -0.1018(3) 0.9769 0.3389(5) 0.346(9) Uiso 1 1 d R .
C4U C -0.1188(3) 1.0155 0.3433(5) 0.346(9) Uiso 1 1 d R .
C5U C -0.1266(3) 1.0401 0.3014(5) 0.346(9) Uiso 1 1 d R .
C6U C -0.1175(3) 1.0262 0.2551(5) 0.346(9) Uiso 1 1 d R .
Cl1U Cl -0.0920(3) 0.9459 0.3916(5) 0.346(9) Uiso 0.50 1 d PR .
Cl2U Cl -0.1303(3) 1.0330 0.4016(5) 0.346(9) Uiso 1 1 d R .
Cl3U Cl -0.1479(3) 1.0886 0.3069(5) 0.346(9) Uiso 0.50 1 d PR .
C1G C -0.0851(6) 0.7749(8) 0.8363(10) 0.074(8) Uiso 1 1 d . .
C2G C -0.0988(6) 0.7989(10) 0.8711(10) 0.078(8) Uiso 1 1 d . .
H2GA H -0.0991 0.8314 0.8694 0.093 Uiso 1 1 calc R .
C3G C -0.1122(7) 0.7772(10) 0.9088(12) 0.105(11) Uiso 1 1 d . .
H3GA H -0.1209 0.7942 0.9333 0.126 Uiso 1 1 calc R .
Cl1G Cl -0.0659(2) 0.8054(3) 0.7929(4) 0.118(3) Uiso 1 1 d . .
C1I C 0.3150(6) 0.7500 0.3483(9) 0.044(8) Uiso 1 2 d SD .
C2I C 0.3364(6) 0.7500 0.3086(11) 0.044(8) Uiso 1 2 d S .
N1I N 0.3341(7) 0.7500 0.2667(10) 0.086 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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
H42G C423 H42H 109.5 . .
H42G C423 H42I 109.5 . .
H42H C423 H42I 109.5 . .
C413 C423 H42G 109.5 . .
C413 C423 H42H 109.5 . .
C413 C423 H42I 109.5 . .
C2F C1F C5F 108.5 . .
C27F C1F C2F 119.8 . .
C27F C1F C5F 119.2 . .
C1F C2F C3F 108.0 . .
C13F C2F C1F 121.6 . .
C13F C2F C3F 118.4 . .
C4F C3F C2F 107.9 . .
C6F C3F C2F 120.5 . .
C6F C3F C4F 119.4 . .
C3F C4F C5F 107.9 . .
C4F C4F C3F 120.4 8_575 .
C4F C4F C5F 120.1 8_575 .
C512 C511 C512 110(3) 8_575 .
C512 C511 C521 125.2(14) 8_575 .
C512 C511 C521 125.2(14) . .
C512 C511 Fe5 69.5(14) 8_575 .
C512 C511 Fe5 69.5(14) . .
C521 C511 Fe5 128(2) . .
C1F C5F C4F 107.6 . .
C28F C5F C1F 121.7 . .
C28F C5F C4F 119.0 . .
C511 C512 C513 106.8(19) . .
C511 C512 C522 127(2) . .
C511 C512 Fe5 71.3(13) . .
C513 C512 C522 126(2) . .
C513 C512 Fe5 70.5(12) . .
C522 C512 Fe5 127.4(17) . .
C3F C6F C7F 119.4 . .
C6F C6F C3F 120.2 8_575 .
C6F C6F C7F 108.0 8_575 .
C512 C513 C523 127.6(19) . .
C512 C513 Fe5 69.9(12) . .
C513 C513 C512 108.4(11) 8_575 .
C513 C513 C523 124.1(13) 8_575 .
C513 C513 Fe5 70.4(5) 8_575 .
C523 C513 Fe5 126.9(17) . .
C8F C7F C6F 109.8 . .
C12F C7F C6F 120.4 . .
C12F C7F C8F 118.1 . .
C511 C521 H52A 109.5 . .
C511 C521 H52B 109.5 . .
C511 C521 H52C 109.5 . .
H52A C521 H52B 109.5 . .
H52A C521 H52C 109.5 . .
H52B C521 H52C 109.5 . .
C7F C8F C7F 104.4 8_575 .
C9F C8F C7F 121.6 . 8_575
C9F C8F C7F 121.6 . .
C8F C9F C10F 119.5 . 8_575
C8F C9F C10F 119.5 . .
C10F C9F C10F 108.8 8_575 .
C9F C10F C14F 107.4 . .
C11F C10F C9F 119.4 . .
C11F C10F C14F 121.2 . .
C10F C11F C12F 121.0 . .
C10F C11F C17F 118.9 . .
C12F C11F C17F 108.0 . .
C512 C522 H52D 109.5 . .
C512 C522 H52E 109.5 . .
C512 C522 H52F 109.5 . .
H52D C522 H52E 109.5 . .
H52D C522 H52F 109.5 . .
H52E C522 H52F 109.5 . .
C7F C12F C11F 120.4 . .
C7F C12F C13F 120.7 . .
C13F C12F C11F 107.5 . .
C2F C13F C12F 120.6 . .
C2F C13F C18F 117.7 . .
C18F C13F C12F 109.2 . .
C14F C14F C10F 108.2 8_575 .
C14F C14F C15F 119.9 8_575 .
C15F C14F C10F 119.8 . .
C14F C15F C16F 118.8 . .
C14F C15F C22F 118.8 . .
C16F C15F C22F 110.7 . .
C513 C523 H52G 109.5 . .
C513 C523 H52H 109.5 . .
C513 C523 H52I 109.5 . .
H52G C523 H52H 109.5 . .
H52G C523 H52I 109.5 . .
H52H C523 H52I 109.5 . .
C15F C16F C21F 105.7 . .
C17F C16F C15F 121.8 . .
C17F C16F C21F 120.5 . .
C16F C17F C11F 119.6 . .
C16F C17F C18F 121.0 . .
C18F C17F C11F 106.9 . .
C13F C18F C17F 108.4 . .
C19F C18F C13F 121.5 . .
C19F C18F C17F 118.1 . .
C18F C19F C20F 121.0 . .
C18F C19F C27F 120.6 . .
C27F C19F C20F 107.5 . .
C612 C611 C621 126(2) . .
C612 C611 Fe6 70.1(13) . .
C615 C611 C612 108(2) . .
C615 C611 C621 126(2) . .
C615 C611 Fe6 70.2(13) . .
C621 C611 Fe6 126.5(15) . .
C19F C20F C26F 107.4 . .
C21F C20F C19F 120.3 . .
C21F C20F C26F 120.4 . .
C611 C612 C613 109(2) . .
C611 C612 C622 125(2) . .
C611 C612 Fe6 70.5(13) . .
C613 C612 C622 126(2) . .
C613 C612 Fe6 70.4(12) . .
C622 C612 Fe6 124.9(16) . .
C20F C21F C16F 119.1 . .
C20F C21F C23F 118.8 . .
C23F C21F C16F 110.2 . .
C612 C613 C623 127(2) . .
C612 C613 Fe6 70.0(12) . .
C614 C613 C612 106(2) . .
C614 C613 C623 126(2) . .
C614 C613 Fe6 71.1(13) . .
C623 C613 Fe6 125.9(14) . .
C15F C22F C23F 106.3 . .
C22F C22F C15F 121.3 8_575 .
C22F C22F C23F 119.9 8_575 .
C613 C614 C615 110(2) . .
C613 C614 C624 123(2) . .
C613 C614 Fe6 69.9(12) . .
C615 C614 C624 127(2) . .
C615 C614 Fe6 69.7(12) . .
C624 C614 Fe6 127.7(15) . .
C21F C23F C22F 107.0 . .
C24F C23F C21F 121.7 . .
C24F C23F C22F 119.9 . .
C611 C615 C614 107(2) . .
C611 C615 C625 126(2) . .
C611 C615 Fe6 70.5(13) . .
C614 C615 C625 126(2) . .
C614 C615 Fe6 71.1(12) . .
C625 C615 Fe6 127.2(14) . .
C23F C24F C24F 120.2 . 8_575
C23F C24F C25F 120.3 . .
C24F C24F C25F 107.4 8_575 .
C611 C621 H62A 109.5 . .
C611 C621 H62B 109.5 . .
C611 C621 H62C 109.5 . .
H62A C621 H62B 109.5 . .
H62A C621 H62C 109.5 . .
H62B C621 H62C 109.5 . .
C26F C25F C24F 119.1 . .
C26F C25F C32F 117.9 . .
C32F C25F C24F 110.7 . .
C25F C26F C20F 119.7 . .
C25F C26F C30F 119.2 . .
C30F C26F C20F 108.8 . .
C1F C27F C19F 118.8 . .
C1F C27F C30F 119.6 . .
C19F C27F C30F 109.2 . .
C5F C28F C28F 120.9 . 8_575
C5F C28F C29F 119.5 . .
C28F C28F C29F 108.1 8_575 .
C612 C622 H62D 109.5 . .
C612 C622 H62E 109.5 . .
C612 C622 H62F 109.5 . .
H62D C622 H62E 109.5 . .
H62D C622 H62F 109.5 . .
H62E C622 H62F 109.5 . .
C30F C29F C28F 120.8 . .
C30F C29F C31F 117.6 . .
C31F C29F C28F 107.6 . .
C26F C30F C27F 107.1 . .
C29F C30F C26F 123.0 . .
C29F C30F C27F 119.2 . .
C29F C31F C29F 108.6 8_575 .
C32F C31F C29F 119.9 . 8_575
C32F C31F C29F 119.9 . .
C25F C32F C25F 103.8 . 8_575
C31F C32F C25F 122.4 . .
C31F C32F C25F 122.4 . 8_575
C613 C623 H62G 109.5 . .
C613 C623 H62H 109.5 . .
C613 C623 H62I 109.5 . .
H62G C623 H62H 109.5 . .
H62G C623 H62I 109.5 . .
H62H C623 H62I 109.5 . .
C2J C1J C5J 108.5 . .
C27J C1J C2J 119.9 . .
C27J C1J C5J 119.2 . .
C1J C2J C3J 108.0 . .
C13J C2J C1J 121.6 . .
C13J C2J C3J 118.4 . .
C4J C3J C2J 107.9 . .
C6J C3J C2J 120.5 . .
C6J C3J C4J 119.4 . .
C3J C4J C5J 107.9 . .
C4J C4J C3J 120.4 8_575 .
C4J C4J C5J 120.1 8_575 .
C614 C624 H62J 109.5 . .
C614 C624 H62K 109.5 . .
C614 C624 H62L 109.5 . .
H62J C624 H62K 109.5 . .
H62J C624 H62L 109.5 . .
H62K C624 H62L 109.5 . .
C1J C5J C4J 107.6 . .
C28J C5J C1J 121.7 . .
C28J C5J C4J 119.0 . .
C3J C6J C7J 119.4 . .
C6J C6J C3J 120.2 8_575 .
C6J C6J C7J 108.0 8_575 .
C8J C7J C6J 109.8 . .
C12J C7J C6J 120.4 . .
C12J C7J C8J 118.1 . .
C7J C8J C7J 104.3 . 8_575
C9J C8J C7J 121.7 . .
C9J C8J C7J 121.7 . 8_575
C615 C625 H62M 109.5 . .
C615 C625 H62N 109.5 . .
C615 C625 H62O 109.5 . .
H62M C625 H62N 109.5 . .
H62M C625 H62O 109.5 . .
H62N C625 H62O 109.5 . .
C8J C9J C10J 119.5 . .
C8J C9J C10J 119.5 . 8_575
C10J C9J C10J 108.7 . 8_575
C9J C10J C14J 107.4 . .
C11J C10J C9J 119.3 . .
C11J C10J C14J 121.2 . .
C10J C11J C12J 121.0 . .
C10J C11J C17J 118.9 . .
C12J C11J C17J 107.9 . .
C7J C12J C11J 120.4 . .
C7J C12J C13J 120.6 . .
C13J C12J C11J 107.5 . .
C711 C711 Fe7 69.9(6) 8_575 .
C712 C711 C711 106.8(13) . 8_575
C712 C711 C721 128(2) . .
C712 C711 Fe7 68.2(12) . .
C721 C711 C711 125.3(13) . 8_575
C721 C711 Fe7 126.1(15) . .
C2J C13J C12J 120.6 . .
C2J C13J C18J 117.7 . .
C18J C13J C12J 109.2 . .
C711 C712 C722 126(2) . .
C711 C712 Fe7 71.6(12) . .
C713 C712 C711 109(2) . .
C713 C712 C722 125(2) . .
C713 C712 Fe7 71.9(14) . .
C722 C712 Fe7 128.2(15) . .
C14J C14J C10J 108.2 8_575 .
C14J C14J C15J 119.9 8_575 .
C15J C14J C10J 119.8 . .
C712 C713 C712 108(3) 8_575 .
C712 C713 C723 126.0(16) 8_575 .
C712 C713 C723 126.0(16) . .
C712 C713 Fe7 68.7(14) 8_575 .
C712 C713 Fe7 68.7(14) . .
C723 C713 Fe7 127(2) . .
C14J C15J C16J 118.8 . .
C14J C15J C22J 118.8 . .
C16J C15J C22J 110.7 . .
C711 C721 H72A 109.5 . .
C711 C721 H72B 109.5 . .
C711 C721 H72C 109.5 . .
H72A C721 H72B 109.5 . .
H72A C721 H72C 109.5 . .
H72B C721 H72C 109.5 . .
C15J C16J C21J 105.7 . .
C17J C16J C15J 121.8 . .
C17J C16J C21J 120.5 . .
C16J C17J C11J 119.6 . .
C16J C17J C18J 121.0 . .
C18J C17J C11J 106.9 . .
C13J C18J C17J 108.4 . .
C19J C18J C13J 121.5 . .
C19J C18J C17J 118.1 . .
C18J C19J C20J 121.0 . .
C18J C19J C27J 120.6 . .
C27J C19J C20J 107.5 . .
C712 C722 H72D 109.5 . .
C712 C722 H72E 109.5 . .
C712 C722 H72F 109.5 . .
H72D C722 H72E 109.5 . .
H72D C722 H72F 109.5 . .
H72E C722 H72F 109.5 . .
C19J C20J C26J 107.4 . .
C21J C20J C19J 120.3 . .
C21J C20J C26J 120.4 . .
C20J C21J C16J 119.1 . .
C20J C21J C23J 118.8 . .
C23J C21J C16J 110.2 . .
C15J C22J C23J 106.3 . .
C22J C22J C15J 121.3 8_575 .
C22J C22J C23J 119.9 8_575 .
C21J C23J C22J 107.0 . .
C24J C23J C21J 121.7 . .
C24J C23J C22J 119.9 . .
C713 C723 H72G 109.5 . .
C713 C723 H72H 109.5 . .
C713 C723 H72I 109.5 . .
H72G C723 H72H 109.5 . .
H72G C723 H72I 109.5 . .
H72H C723 H72I 109.5 . .
C23J C24J C24J 120.2 . 8_575
C23J C24J C25J 120.3 . .
C24J C24J C25J 107.4 8_575 .
C26J C25J C24J 119.1 . .
C26J C25J C32J 117.9 . .
C32J C25J C24J 110.7 . .
C25J C26J C20J 119.7 . .
C25J C26J C30J 119.2 . .
C30J C26J C20J 108.8 . .
C1J C27J C19J 118.8 . .
C1J C27J C30J 119.6 . .
C19J C27J C30J 109.2 . .
C812 C811 C815 106(2) . .
C812 C811 C821 127(2) . .
C812 C811 Fe8 70.9(12) . .
C815 C811 C821 126(3) . .
C815 C811 Fe8 71.6(13) . .
C821 C811 Fe8 129.4(16) . .
C5J C28J C28J 120.9 . 8_575
C5J C28J C29J 119.5 . .
C28J C28J C29J 108.1 8_575 .
C811 C812 C813 111(2) . .
C811 C812 C822 128(2) . .
C811 C812 Fe8 71.1(13) . .
C813 C812 C822 122(3) . .
C813 C812 Fe8 70.3(12) . .
C822 C812 Fe8 123.8(15) . .
C30J C29J C28J 120.8 . .
C30J C29J C31J 117.6 . .
C31J C29J C28J 107.6 . .
C812 C813 C814 107(2) . .
C812 C813 C823 128(3) . .
C812 C813 Fe8 71.1(13) . .
C814 C813 C823 125(2) . .
C814 C813 Fe8 69.1(12) . .
C823 C813 Fe8 127.4(15) . .
C26J C30J C27J 107.1 . .
C29J C30J C26J 123.0 . .
C29J C30J C27J 119.2 . .
C813 C814 C824 125(2) . .
C813 C814 Fe8 70.4(12) . .
C815 C814 C813 105(2) . .
C815 C814 C824 129(2) . .
C815 C814 Fe8 73.0(13) . .
C824 C814 Fe8 127.3(15) . .
C29J C31J C29J 108.5 8_575 .
C32J C31J C29J 120.0 . 8_575
C32J C31J C29J 120.0 . .
C811 C815 C825 125(2) . .
C811 C815 Fe8 69.4(12) . .
C814 C815 C811 110(2) . .
C814 C815 C825 124(2) . .
C814 C815 Fe8 68.6(13) . .
C825 C815 Fe8 125.3(15) . .
C25J C32J C25J 103.7 8_575 .
C31J C32J C25J 122.4 . 8_575
C31J C32J C25J 122.4 . .
C811 C821 H82A 109.5 . .
C811 C821 H82B 109.5 . .
C811 C821 H82C 109.5 . .
H82A C821 H82B 109.5 . .
H82A C821 H82C 109.5 . .
H82B C821 H82C 109.5 . .
P51 Cu1 Cl1M 99.2(3) . 8_575
P51 Cu1 Cl1M 99.2(3) . .
P51 Cu1 O2 133.1(9) . .
Cl1M Cu1 Cl1M 110.5(4) 8_575 .
Cl1M Cu1 O2 106.9(5) 8_575 .
Cl1M Cu1 O2 106.9(5) . .
P43 Cu2 P14 103.7(2) . .
P43 Cu2 Cl1M 108.4(2) . .
Cl1M Cu2 P14 93.2(2) . .
Cl1 Cu2 P14 117.8(3) . .
Cl1 Cu2 P43 119.2(3) . .
Cl1 Cu2 Cl1M 111.1(3) . .
P53 Cu3 P22 107.1(2) . .
P53 Cu3 P73 100.3(2) . .
P73 Cu3 P22 100.3(2) . .
Cl2 Cu3 P22 115.3(2) . .
Cl2 Cu3 P53 116.7(2) . .
Cl2 Cu3 P73 115.0(2) . .
P11 Cu4 P25 106.5(2) . .
P11 Cu4 P34 101.6(2) . .
P25 Cu4 P34 102.9(2) . .
Cl3 Cu4 P11 115.3(2) . .
Cl3 Cu4 P25 112.6(2) . .
Cl3 Cu4 P34 116.5(3) . .
C812 C822 H82D 109.5 . .
C812 C822 H82E 109.5 . .
C812 C822 H82F 109.5 . .
H82D C822 H82E 109.5 . .
H82D C822 H82F 109.5 . .
H82E C822 H82F 109.5 . .
P13 Cu5 P42 99.0(2) . .
P13 Cu5 P83 98.5(2) . .
P83 Cu5 P42 100.9(2) . .
Cl4 Cu5 P13 119.4(2) . .
Cl4 Cu5 P42 115.3(2) . .
Cl4 Cu5 P83 120.0(2) . .
P23 Cu6 P63 100.9(2) . .
P72 Cu6 P23 98.5(2) . .
P72 Cu6 P63 98.6(2) . .
Cl5 Cu6 P23 116.6(2) . .
Cl5 Cu6 P63 119.4(2) . .
Cl5 Cu6 P72 118.9(2) . .
P24 Cu7 P35 98.4(2) . .
P24 Cu7 P62 99.2(2) . .
P35 Cu7 P62 99.4(2) . .
Cl6 Cu7 P24 120.8(2) . .
Cl6 Cu7 P35 118.1(2) . .
Cl6 Cu7 P62 117.0(2) . .
P12 Cu8 P84 102.0(2) . .
P33 Cu8 P12 101.0(2) . .
P33 Cu8 P84 111.7(2) . .
Cl7 Cu8 P12 113.0(3) . .
Cl7 Cu8 P33 115.2(2) . .
Cl7 Cu8 P84 112.6(2) . .
C813 C823 H82G 109.5 . .
C813 C823 H82H 109.5 . .
C813 C823 H82I 109.5 . .
H82G C823 H82H 109.5 . .
H82G C823 H82I 109.5 . .
H82H C823 H82I 109.5 . .
P41 Cu9 P82 99.6(2) . .
P41 Cu9 P82 99.6(2) . 8_575
P82 Cu9 P82 99.0(3) . 8_575
Cl8 Cu9 P41 117.8(4) . .
Cl8 Cu9 P82 118.5(2) . .
Cl8 Cu9 P82 118.5(2) . 8_575
P64 Cu10 P64 111.4(3) 8_575 .
P64 Cu10 P71 101.0(2) 8_575 .
P64 Cu10 P71 101.0(2) . .
Cl9 Cu10 P64 115.9(2) . 8_575
Cl9 Cu10 P64 115.9(2) . .
Cl9 Cu10 P71 109.4(4) . .
P31 Cu11 P61 101.6(2) . .
Cl10 Cu11 P31 117.8(3) . .
Cl10 Cu11 P61 119.4(3) . .
N4 Cu11 P31 105.0(8) . .
N4 Cu11 P61 101.9(8) . .
N4 Cu11 Cl10 109.1(9) . .
P32 Cu12 Cu13 115.6(2) . .
P32 Cu12 Cl2M 109.6(3) . .
P32 Cu12 Cl3M 110.9(3) . .
Cl2M Cu12 Cu13 52.57(18) . .
Cl3M Cu12 Cu13 52.14(18) . .
Cl3M Cu12 Cl2M 103.7(3) . .
N3 Cu12 Cu13 127.2(7) . .
N3 Cu12 P32 117.1(7) . .
N3 Cu12 Cl2M 105.5(10) . .
N3 Cu12 Cl3M 109.1(8) . .
C814 C824 H82J 109.5 . .
C814 C824 H82K 109.5 . .
C814 C824 H82L 109.5 . .
H82J C824 H82K 109.5 . .
H82J C824 H82L 109.5 . .
H82K C824 H82L 109.5 . .
P85 Cu13 Cu12 118.0(2) . .
P85 Cu13 Cl2M 111.0(3) . .
P85 Cu13 Cl3M 112.1(3) . .
Cl2M Cu13 Cu12 52.76(19) . .
Cl3M Cu13 Cu12 51.90(17) . .
Cl3M Cu13 Cl2M 103.7(3) . .
N2 Cu13 Cu12 127.3(8) . .
N2 Cu13 P85 114.3(8) . .
N2 Cu13 Cl2M 102.7(8) . .
N2 Cu13 Cl3M 112.1(9) . .
P81 Cu14 P81 102.0(3) . 8_575
Cl11 Cu14 P81 118.9(2) . .
Cl11 Cu14 P81 118.9(2) . 8_575
N1 Cu14 P81 103.6(6) . .
N1 Cu14 P81 103.6(6) . 8_575
N1 Cu14 Cl11 107.9(10) . .
P65 Cu15 Cu15 116.55(19) . 8_575
P65 Cu15 Cl12 113.9(3) . .
P65 Cu15 Cl13 111.1(3) . .
Cl12 Cu15 Cu15 51.07(17) . 8_575
Cl12 Cu15 Cl13 100.9(2) . .
Cl13 Cu15 Cu15 51.35(15) . 8_575
N5 Cu15 Cu15 129.5(8) . 8_575
N5 Cu15 P65 113.6(8) . .
N5 Cu15 Cl12 111.3(8) . .
N5 Cu15 Cl13 104.9(7) . .
P11 Fe1 P12 52.75(19) . .
P11 Fe1 P14 90.3(2) . .
P11 Fe1 P15 52.7(2) . .
P12 Fe1 P15 92.6(2) . .
P13 Fe1 P11 91.3(2) . .
P13 Fe1 P12 52.5(2) . .
P13 Fe1 P14 53.0(2) . .
P13 Fe1 P15 92.4(2) . .
P14 Fe1 P12 91.4(2) . .
P14 Fe1 P15 52.10(19) . .
C111 Fe1 P11 131.4(6) . .
C111 Fe1 P12 167.0(6) . .
C111 Fe1 P13 132.7(6) . .
C111 Fe1 P14 100.5(6) . .
C111 Fe1 P15 98.7(6) . .
C111 Fe1 C115 39.1(8) . .
C112 Fe1 P11 103.1(7) . .
C112 Fe1 P12 133.0(8) . .
C112 Fe1 P13 164.1(7) . .
C112 Fe1 P14 132.3(8) . .
C112 Fe1 P15 101.6(7) . .
C112 Fe1 C111 38.2(9) . .
C112 Fe1 C115 65.0(9) . .
C113 Fe1 P11 103.0(6) . .
C113 Fe1 P12 101.3(7) . .
C113 Fe1 P13 131.2(6) . .
C113 Fe1 P14 165.4(7) . .
C113 Fe1 P15 133.2(6) . .
C113 Fe1 C111 66.2(9) . .
C113 Fe1 C112 39.2(8) . .
C113 Fe1 C114 40.0(8) . .
C113 Fe1 C115 67.4(8) . .
C114 Fe1 P11 135.5(7) . .
C114 Fe1 P12 102.3(7) . .
C114 Fe1 P13 99.8(6) . .
C114 Fe1 P14 130.3(7) . .
C114 Fe1 P15 164.6(7) . .
C114 Fe1 C111 66.1(9) . .
C114 Fe1 C112 65.2(9) . .
C114 Fe1 C115 40.3(8) . .
C115 Fe1 P11 168.0(6) . .
C115 Fe1 P12 134.4(6) . .
C115 Fe1 P13 100.5(6) . .
C115 Fe1 P14 98.6(6) . .
C115 Fe1 P15 128.2(7) . .
C815 C825 H82M 109.5 . .
C815 C825 H82N 109.5 . .
C815 C825 H82O 109.5 . .
H82M C825 H82N 109.5 . .
H82M C825 H82O 109.5 . .
H82N C825 H82O 109.5 . .
P22 Fe2 P21 52.59(19) . .
P22 Fe2 P25 90.3(2) . .
P23 Fe2 P21 92.5(2) . .
P23 Fe2 P22 53.0(2) . .
P23 Fe2 P25 91.0(2) . .
P24 Fe2 P21 92.6(2) . .
P24 Fe2 P22 91.9(2) . .
P24 Fe2 P23 52.72(19) . .
P24 Fe2 P25 52.7(2) . .
P25 Fe2 P21 52.2(2) . .
C211 Fe2 P21 166.1(7) . .
C211 Fe2 P22 132.0(6) . .
C211 Fe2 P23 99.8(7) . .
C211 Fe2 P24 100.0(7) . .
C211 Fe2 P25 133.3(6) . .
C211 Fe2 C212 39.5(7) . .
C211 Fe2 C213 64.9(9) . .
C212 Fe2 P21 132.0(6) . .
C212 Fe2 P22 100.5(5) . .
C212 Fe2 P23 99.6(6) . .
C212 Fe2 P24 131.2(6) . .
C212 Fe2 P25 168.0(5) . .
C213 Fe2 P21 102.1(6) . .
C213 Fe2 P22 101.1(6) . .
C213 Fe2 P23 130.6(6) . .
C213 Fe2 P24 164.4(6) . .
C213 Fe2 P25 134.7(7) . .
C213 Fe2 C212 38.1(8) . .
C214 Fe2 P21 100.2(7) . .
C214 Fe2 P22 132.5(7) . .
C214 Fe2 P23 166.0(7) . .
C214 Fe2 P24 131.5(6) . .
C214 Fe2 P25 101.3(7) . .
C214 Fe2 C211 66.9(9) . .
C214 Fe2 C212 67.5(8) . .
C214 Fe2 C213 40.9(8) . .
C214 Fe2 C215 39.3(9) . .
C215 Fe2 P21 132.2(7) . .
C215 Fe2 P22 165.9(6) . .
C215 Fe2 P23 131.6(7) . .
C215 Fe2 P24 100.6(6) . .
C215 Fe2 P25 102.4(6) . .
C215 Fe2 C211 39.6(8) . .
C215 Fe2 C212 66.4(7) . .
C215 Fe2 C213 65.6(8) . .
P32 Fe3 P31 52.4(2) . .
P32 Fe3 P33 52.8(2) . .
P33 Fe3 P31 91.5(2) . .
P34 Fe3 P31 91.7(2) . .
P34 Fe3 P32 92.0(2) . .
P34 Fe3 P33 52.8(2) . .
P35 Fe3 P31 52.7(2) . .
P35 Fe3 P32 92.0(2) . .
P35 Fe3 P33 92.2(2) . .
P35 Fe3 P34 53.0(2) . .
C311 Fe3 P31 133.1(9) . .
C311 Fe3 P32 101.2(7) . .
C311 Fe3 P33 100.3(8) . .
C311 Fe3 P34 131.2(10) . .
C311 Fe3 P35 165.6(7) . .
C311 Fe3 C312 39.2(10) . .
C311 Fe3 C313 66.4(10) . .
C311 Fe3 C314 67.8(9) . .
C311 Fe3 C315 41.9(10) . .
C312 Fe3 P31 101.0(9) . .
C312 Fe3 P32 99.2(9) . .
C312 Fe3 P33 130.2(8) . .
C312 Fe3 P34 166.6(9) . .
C312 Fe3 P35 133.3(8) . .
C313 Fe3 P31 101.3(9) . .
C313 Fe3 P32 132.3(9) . .
C313 Fe3 P33 165.8(8) . .
C313 Fe3 P34 131.9(8) . .
C313 Fe3 P35 100.4(7) . .
C313 Fe3 C312 41.4(10) . .
C313 Fe3 C315 65.1(11) . .
C314 Fe3 P31 129.3(8) . .
C314 Fe3 P32 166.6(8) . .
C314 Fe3 P33 134.8(9) . .
C314 Fe3 P34 101.1(8) . .
C314 Fe3 P35 98.3(6) . .
C314 Fe3 C312 67.4(11) . .
C314 Fe3 C313 37.1(10) . .
C314 Fe3 C315 39.8(9) . .
C315 Fe3 P31 166.3(8) . .
C315 Fe3 P32 135.5(7) . .
C315 Fe3 P33 101.9(7) . .
C315 Fe3 P34 98.6(8) . .
C315 Fe3 P35 128.5(7) . .
C315 Fe3 C312 68.2(11) . .
P41 Fe4 P42 53.14(17) . 8_575
P41 Fe4 P42 53.14(17) . .
P41 Fe4 P43 92.3(2) . 8_575
P41 Fe4 P43 92.3(2) . .
P42 Fe4 P42 92.2(3) 8_575 .
P42 Fe4 P43 52.62(19) 8_575 8_575
P42 Fe4 P43 91.9(2) . 8_575
P42 Fe4 P43 91.9(2) 8_575 .
P42 Fe4 P43 52.62(19) . .
P43 Fe4 P43 52.7(3) 8_575 .
C411 Fe4 P41 99.6(7) . .
C411 Fe4 P41 99.6(7) 8_575 .
C411 Fe4 P42 131.1(7) . 8_575
C411 Fe4 P42 100.9(6) 8_575 8_575
C411 Fe4 P42 100.9(6) . .
C411 Fe4 P42 131.1(7) 8_575 .
C411 Fe4 P43 166.2(7) . 8_575
C411 Fe4 P43 133.0(6) 8_575 8_575
C411 Fe4 P43 133.0(6) . .
C411 Fe4 P43 166.2(7) 8_575 .
C411 Fe4 C411 37.9(11) . 8_575
C411 Fe4 C413 66.8(11) . .
C411 Fe4 C413 66.8(11) 8_575 .
C412 Fe4 P41 130.9(7) . .
C412 Fe4 P41 130.9(7) 8_575 .
C412 Fe4 P42 164.7(7) . 8_575
C412 Fe4 P42 101.0(7) 8_575 8_575
C412 Fe4 P42 101.0(7) . .
C412 Fe4 P42 164.7(7) 8_575 .
C412 Fe4 P43 133.5(8) . 8_575
C412 Fe4 P43 102.3(8) 8_575 8_575
C412 Fe4 P43 102.3(8) . .
C412 Fe4 P43 133.5(8) 8_575 .
C412 Fe4 C411 38.8(9) . .
C412 Fe4 C411 64.5(9) 8_575 .
C412 Fe4 C411 64.5(9) . 8_575
C412 Fe4 C411 38.8(9) 8_575 8_575
C412 Fe4 C412 64.9(13) . 8_575
C412 Fe4 C413 39.9(8) . .
C412 Fe4 C413 39.9(8) 8_575 .
C413 Fe4 P41 165.5(10) . .
C413 Fe4 P42 131.9(3) . 8_575
C413 Fe4 P42 131.9(3) . .
C413 Fe4 P43 100.6(9) . 8_575
C413 Fe4 P43 100.6(9) . .
C511 Fe5 P51 163.6(9) . .
C511 Fe5 P52 132.4(2) . 8_575
C511 Fe5 P52 132.4(2) . .
C511 Fe5 P53 103.5(8) . .
C511 Fe5 P53 103.5(8) . 8_575
C512 Fe5 C511 39.2(7) 8_575 .
C512 Fe5 C511 39.2(7) . .
C512 Fe5 C512 66.9(12) 8_575 .
C512 Fe5 C513 39.6(8) 8_575 8_575
C512 Fe5 C513 66.4(8) . 8_575
C512 Fe5 C513 66.4(8) 8_575 .
C512 Fe5 C513 39.6(8) . .
C512 Fe5 P51 131.0(6) 8_575 .
C512 Fe5 P51 131.0(6) . .
C512 Fe5 P52 99.8(6) 8_575 8_575
C512 Fe5 P52 165.3(6) . 8_575
C512 Fe5 P52 165.3(6) 8_575 .
C512 Fe5 P52 99.8(6) . .
C512 Fe5 P53 134.1(7) 8_575 .
C512 Fe5 P53 101.3(6) . .
C512 Fe5 P53 101.4(6) 8_575 8_575
C512 Fe5 P53 134.1(7) . 8_575
C513 Fe5 C511 65.3(10) 8_575 .
C513 Fe5 C511 65.3(10) . .
C513 Fe5 C513 39.3(11) 8_575 .
C513 Fe5 P51 99.3(6) 8_575 .
C513 Fe5 P51 99.3(6) . .
C513 Fe5 P52 99.5(6) 8_575 8_575
C513 Fe5 P52 130.6(6) . 8_575
C513 Fe5 P52 130.6(6) 8_575 .
C513 Fe5 P52 99.5(6) . .
C513 Fe5 P53 167.4(6) 8_575 .
C513 Fe5 P53 132.2(6) . .
C513 Fe5 P53 132.2(6) 8_575 8_575
C513 Fe5 P53 167.4(6) . 8_575
P51 Fe5 P52 52.8(2) . 8_575
P51 Fe5 P52 52.8(2) . .
P52 Fe5 P52 92.6(3) 8_575 .
P53 Fe5 P51 91.1(3) . .
P53 Fe5 P51 91.1(3) 8_575 .
P53 Fe5 P52 92.4(3) . 8_575
P53 Fe5 P52 52.2(2) 8_575 8_575
P53 Fe5 P52 52.2(2) . .
P53 Fe5 P52 92.4(3) 8_575 .
P53 Fe5 P53 53.9(3) . 8_575
C611 Fe6 C613 66.6(9) . .
C611 Fe6 C614 65.3(9) . .
C611 Fe6 P61 100.9(7) . .
C611 Fe6 P62 133.3(7) . .
C611 Fe6 P63 165.7(7) . .
C611 Fe6 P64 130.6(7) . .
C611 Fe6 P65 99.7(7) . .
C612 Fe6 C611 39.4(9) . .
C612 Fe6 C613 39.5(9) . .
C612 Fe6 C614 65.0(9) . .
C612 Fe6 C615 65.9(9) . .
C612 Fe6 P61 134.2(8) . .
C612 Fe6 P62 164.4(7) . .
C612 Fe6 P63 130.2(8) . .
C612 Fe6 P64 101.1(7) . .
C612 Fe6 P65 102.8(7) . .
C613 Fe6 C614 39.0(8) . .
C613 Fe6 P61 164.9(7) . .
C613 Fe6 P62 129.2(7) . .
C613 Fe6 P63 99.3(6) . .
C613 Fe6 P64 102.9(7) . .
C613 Fe6 P65 135.5(7) . .
C614 Fe6 P61 129.0(7) . .
C614 Fe6 P62 99.7(6) . .
C614 Fe6 P63 102.3(7) . .
C614 Fe6 P64 135.7(7) . .
C614 Fe6 P65 164.9(7) . .
C615 Fe6 C611 39.3(8) . .
C615 Fe6 C613 66.6(8) . .
C615 Fe6 C614 39.1(8) . .
C615 Fe6 P61 98.4(6) . .
C615 Fe6 P62 100.7(7) . .
C615 Fe6 P63 134.0(7) . .
C615 Fe6 P64 166.9(7) . .
C615 Fe6 P65 129.1(7) . .
P61 Fe6 P64 91.8(2) . .
P62 Fe6 P61 52.7(2) . .
P62 Fe6 P64 92.0(2) . .
P62 Fe6 P65 91.8(2) . .
P63 Fe6 P61 92.5(2) . .
P63 Fe6 P62 53.1(2) . .
P63 Fe6 P64 53.1(2) . .
P63 Fe6 P65 92.4(2) . .
P65 Fe6 P61 52.6(2) . .
P65 Fe6 P64 52.7(2) . .
C711 Fe7 C711 40.2(11) 8_575 .
C711 Fe7 P71 102.1(7) 8_575 .
C711 Fe7 P71 102.1(7) . .
C711 Fe7 P72 132.7(7) 8_575 .
C711 Fe7 P72 100.6(6) . .
C711 Fe7 P72 100.6(6) 8_575 8_575
C711 Fe7 P72 132.7(7) . 8_575
C711 Fe7 P73 131.6(6) 8_575 8_575
C711 Fe7 P73 165.7(7) . 8_575
C711 Fe7 P73 165.7(7) 8_575 .
C711 Fe7 P73 131.6(6) . .
C712 Fe7 C711 67.4(8) . 8_575
C712 Fe7 C711 40.2(9) 8_575 8_575
C712 Fe7 C711 40.2(9) . .
C712 Fe7 C711 67.4(8) 8_575 .
C712 Fe7 C712 67.0(12) . 8_575
C712 Fe7 C713 39.4(8) . .
C712 Fe7 C713 39.4(8) 8_575 .
C712 Fe7 P71 133.5(7) . .
C712 Fe7 P71 133.5(7) 8_575 .
C712 Fe7 P72 100.3(6) . .
C712 Fe7 P72 166.7(6) 8_575 .
C712 Fe7 P72 166.7(6) . 8_575
C712 Fe7 P72 100.3(6) 8_575 8_575
C712 Fe7 P73 130.9(8) . 8_575
C712 Fe7 P73 99.4(7) 8_575 8_575
C712 Fe7 P73 99.4(7) . .
C712 Fe7 P73 130.9(8) 8_575 .
C713 Fe7 C711 66.6(11) . 8_575
C713 Fe7 C711 66.6(11) . .
C713 Fe7 P71 167.8(9) . .
C713 Fe7 P72 131.8(3) . .
C713 Fe7 P72 131.8(3) . 8_575
C713 Fe7 P73 99.8(8) . 8_575
C713 Fe7 P73 99.8(8) . .
P72 Fe7 P71 52.37(18) . .
P72 Fe7 P71 52.37(18) 8_575 .
P72 Fe7 P72 92.0(3) . 8_575
P72 Fe7 P73 92.0(2) . 8_575
P72 Fe7 P73 52.8(2) 8_575 8_575
P72 Fe7 P73 52.7(2) . .
P72 Fe7 P73 92.0(2) 8_575 .
P73 Fe7 P71 91.0(2) 8_575 .
P73 Fe7 P71 91.0(2) . .
P73 Fe7 P73 52.8(3) 8_575 .
C2S C1S Cl1S 120.9 . .
C2S C1S C6S 120.0 . .
C6S C1S Cl1S 119.1 . .
C811 Fe8 C815 39.0(8) . .
C811 Fe8 P81 135.4(8) . .
C811 Fe8 P82 164.5(7) . .
C811 Fe8 P83 130.0(8) . .
C811 Fe8 P84 100.9(7) . .
C811 Fe8 P85 103.1(7) . .
C812 Fe8 C811 38.0(9) . .
C812 Fe8 C815 63.3(9) . .
C812 Fe8 P81 164.5(6) . .
C812 Fe8 P82 130.2(8) . .
C812 Fe8 P83 100.6(7) . .
C812 Fe8 P84 103.4(6) . .
C812 Fe8 P85 135.0(7) . .
C813 Fe8 C811 65.5(9) . .
C813 Fe8 C812 38.6(8) . .
C813 Fe8 C815 64.4(9) . .
C813 Fe8 P81 129.9(7) . .
C813 Fe8 P82 99.3(6) . .
C813 Fe8 P83 100.4(7) . .
C813 Fe8 P84 134.0(8) . .
C813 Fe8 P85 166.6(7) . .
C814 Fe8 C811 66.8(9) . .
C814 Fe8 C812 66.1(9) . .
C814 Fe8 C813 40.5(9) . .
C814 Fe8 C815 38.4(8) . .
C814 Fe8 P81 98.6(7) . .
C814 Fe8 P82 100.1(6) . .
C814 Fe8 P83 132.9(7) . .
C814 Fe8 P84 167.6(7) . .
C814 Fe8 P85 129.8(7) . .
C815 Fe8 P81 103.5(7) . .
C815 Fe8 P82 133.3(7) . .
C815 Fe8 P83 163.2(7) . .
C815 Fe8 P84 132.0(7) . .
C815 Fe8 P85 102.4(7) . .
P81 Fe8 P84 91.5(2) . .
P82 Fe8 P81 52.0(2) . .
P82 Fe8 P84 91.8(2) . .
P82 Fe8 P85 91.6(2) . .
P83 Fe8 P81 91.6(2) . .
P83 Fe8 P82 52.75(19) . .
P83 Fe8 P84 53.3(2) . .
P83 Fe8 P85 92.4(2) . .
P85 Fe8 P81 52.8(2) . .
P85 Fe8 P84 52.7(2) . .
C1S C2S C3S 120.0 . .
Cu4 P11 Fe1 142.5(3) . .
P12 P11 Cu4 123.0(3) . .
P12 P11 Fe1 64.6(2) . .
P12 P11 P15 110.6(3) . .
P15 P11 Cu4 126.2(3) . .
P15 P11 Fe1 65.0(2) . .
C4S C3S C2S 120.0 . .
Cu8 P12 Fe1 145.9(3) . .
P11 P12 Cu8 129.3(3) . .
P11 P12 Fe1 62.6(2) . .
P13 P12 Cu8 124.4(3) . .
P13 P12 Fe1 62.2(2) . .
P13 P12 P11 105.8(3) . .
C3S C4S C5S 120.0 . .
Cu5 P13 Fe1 141.9(3) . .
P12 P13 Cu5 127.0(3) . .
P12 P13 Fe1 65.3(2) . .
P12 P13 P14 109.2(3) . .
P14 P13 Cu5 123.5(3) . .
P14 P13 Fe1 64.7(2) . .
C6S C5S C4S 120.0 . .
Cu2 P14 Fe1 150.5(3) . .
P13 P14 Cu2 125.5(3) . .
P13 P14 Fe1 62.3(2) . .
P13 P14 P15 108.9(3) . .
P15 P14 Cu2 124.3(3) . .
P15 P14 Fe1 64.6(2) . .
C1S C6S Cl0S 123.3(5) . .
C5S C6S Cl0S 116.6(5) . .
C5S C6S C1S 120.0 . .
P11 P15 Fe1 62.3(2) . .
P14 P15 Fe1 63.3(2) . .
P14 P15 P11 105.4(3) . .
C8S C7S C8S 118(4) . 8_565
C8S C7S Cl4S 121(2) . .
C8S C7S Cl4S 121(2) 8_565 .
P22 P21 Fe2 62.7(2) . .
P25 P21 Fe2 63.4(2) . .
P25 P21 P22 105.9(3) . .
C7S C8S C8S 31(2) . 8_565
C7S C8S C9S 128(4) . .
C7S C8S Cl3S 130(3) . .
C9S C8S C8S 97(2) . 8_565
C9S C8S Cl3S 102(3) . .
Cl3S C8S C8S 161.3(16) . 8_565
Cu3 P22 Fe2 142.7(3) . .
P21 P22 Cu3 129.5(3) . .
P21 P22 Fe2 64.7(2) . .
P23 P22 Cu3 121.1(3) . .
P23 P22 Fe2 63.3(2) . .
P23 P22 P21 109.2(3) . .
C10S C9S C8S 111(5) . .
Cu6 P23 Fe2 144.6(3) . .
P22 P23 Cu6 128.9(3) . .
P22 P23 Fe2 63.7(2) . .
P24 P23 Cu6 122.9(3) . .
P24 P23 Fe2 63.5(2) . .
P24 P23 P22 107.7(3) . .
C9S C10S C9S 124(8) 8_565 .
Cu7 P24 Fe2 142.8(3) . .
P23 P24 Cu7 124.0(3) . .
P23 P24 Fe2 63.8(2) . .
P23 P24 P25 107.7(3) . .
P25 P24 Cu7 127.9(3) . .
P25 P24 Fe2 64.6(2) . .
Cu4 P25 Fe2 143.7(3) . .
P21 P25 Cu4 129.4(3) . .
P21 P25 Fe2 64.4(2) . .
P24 P25 Cu4 120.9(3) . .
P24 P25 Fe2 62.7(2) . .
P24 P25 P21 109.5(3) . .
Cu11 P31 Fe3 147.7(3) . .
P32 P31 Cu11 127.0(4) . .
P32 P31 Fe3 63.4(3) . .
P32 P31 P35 107.6(4) . .
P35 P31 Cu11 124.7(3) . .
P35 P31 Fe3 62.6(3) . .
C6U C1U C2U 120.0 . .
Cu12 P32 Fe3 136.4(3) . .
P31 P32 Cu12 117.2(4) . .
P31 P32 Fe3 64.2(3) . .
P31 P32 P33 108.5(3) . .
P33 P32 Cu12 134.3(3) . .
P33 P32 Fe3 64.0(2) . .
C3U C2U C1U 120.0 . .
Cu8 P33 Fe3 142.6(3) . .
P32 P33 Cu8 131.4(3) . .
P32 P33 Fe3 63.2(2) . .
P34 P33 Cu8 121.3(3) . .
P34 P33 Fe3 62.8(2) . .
P34 P33 P32 107.2(3) . .
C2U C3U Cl1U 120.0 . .
C4U C3U C2U 120.0 . .
C4U C3U Cl1U 120.0 . .
Cu4 P34 Fe3 143.3(3) . .
P33 P34 Cu4 130.5(3) . .
P33 P34 Fe3 64.4(2) . .
P35 P34 Cu4 120.9(3) . .
P35 P34 Fe3 63.3(2) . .
P35 P34 P33 108.3(4) . .
C3U C4U Cl2U 120.0 . .
C5U C4U C3U 120.0 . .
C5U C4U Cl2U 120.0 . .
Cu7 P35 Fe3 143.7(3) . .
P31 P35 Cu7 123.3(3) . .
P31 P35 Fe3 64.7(2) . .
P34 P35 Cu7 127.9(3) . .
P34 P35 Fe3 63.7(2) . .
P34 P35 P31 108.3(3) . .
C4U C5U C6U 120.0 . .
C4U C5U Cl3U 120.0 . .
C6U C5U Cl3U 120.0 . .
Cu9 P41 Fe4 145.8(4) . .
P42 P41 Cu9 125.9(2) . .
P42 P41 Cu9 125.9(2) 8_575 .
P42 P41 Fe4 63.6(3) . .
P42 P41 Fe4 63.6(3) 8_575 .
P42 P41 P42 107.5(5) . 8_575
C5U C6U C1U 120.0 . .
Cu5 P42 Fe4 144.1(3) . .
P41 P42 Cu5 121.3(3) . .
P41 P42 Fe4 63.3(3) . .
P43 P42 Cu5 129.9(3) . .
P43 P42 Fe4 64.2(2) . .
P43 P42 P41 108.4(3) . .
Cu2 P43 Fe4 143.6(3) . .
P42 P43 Cu2 119.7(3) . .
P42 P43 Fe4 63.2(2) . .
P42 P43 P43 107.85(19) . 8_575
P43 P43 Cu2 132.18(15) 8_575 .
P43 P43 Fe4 63.65(13) 8_575 .
Cu1 P51 Fe5 155.6(5) . .
P52 P51 Cu1 123.1(3) . .
P52 P51 Cu1 123.1(3) 8_575 .
P52 P51 Fe5 64.7(3) . .
P52 P51 Fe5 64.7(3) 8_575 .
P52 P51 P52 110.3(5) . 8_575
P51 P52 Fe5 62.5(3) . .
P53 P52 Fe5 62.3(2) . .
P53 P52 P51 105.9(4) . .
C1G C1G Cl1G 120.1(9) 8_575 .
C2G C1G C1G 120.5(17) . 8_575
C2G C1G Cl1G 119(2) . .
Cu3 P53 Fe5 142.1(3) . .
P52 P53 Cu3 124.6(3) . .
P52 P53 Fe5 65.5(3) . .
P52 P53 P53 109.0(2) . 8_575
P53 P53 Cu3 126.31(15) 8_575 .
P53 P53 Fe5 63.05(15) 8_575 .
C1G C2G H2GA 118.8 . .
C1G C2G C3G 122(3) . .
C3G C2G H2GA 118.8 . .
Cu11 P61 Fe6 145.9(3) . .
P62 P61 Cu11 122.0(3) . .
P62 P61 Fe6 63.0(2) . .
P62 P61 P65 107.5(3) . .
P65 P61 Cu11 129.9(4) . .
P65 P61 Fe6 63.6(2) . .
Cu7 P62 Fe6 145.6(3) . .
P61 P62 Cu7 125.4(3) . .
P61 P62 Fe6 64.3(2) . .
P63 P62 Cu7 125.7(3) . .
P63 P62 Fe6 62.9(2) . .
P63 P62 P61 108.4(4) . .
C2G C3G C3G 117.0(18) . 8_575
C2G C3G H3GA 121.5 . .
C3G C3G H3GA 121.5 8_575 .
Cu6 P63 Fe6 140.3(3) . .
P62 P63 Cu6 120.3(3) . .
P62 P63 Fe6 64.0(2) . .
P62 P63 P64 108.3(4) . .
P64 P63 Cu6 131.3(3) . .
P64 P63 Fe6 64.7(2) . .
Cu10 P64 Fe6 142.4(3) . .
P63 P64 Cu10 120.3(3) . .
P63 P64 Fe6 62.2(2) . .
P63 P64 P65 107.3(3) . .
P65 P64 Cu10 132.2(4) . .
P65 P64 Fe6 63.5(2) . .
Cu15 P65 Fe6 136.6(3) . .
P61 P65 Cu15 118.2(3) . .
P61 P65 Fe6 63.9(2) . .
P61 P65 P64 108.4(4) . .
P64 P65 Cu15 133.4(4) . .
P64 P65 Fe6 63.9(2) . .
Cu10 P71 Fe7 149.7(4) . .
P72 P71 Cu10 126.6(2) . .
P72 P71 Cu10 126.6(2) 8_575 .
P72 P71 Fe7 61.5(3) . .
P72 P71 Fe7 61.5(3) 8_575 .
P72 P71 P72 106.0(5) . 8_575
N1I C2I C1I 130(3) . .
Cu6 P72 Fe7 142.4(3) . .
P71 P72 Cu6 124.9(3) . .
P71 P72 Fe7 66.1(3) . .
P73 P72 Cu6 125.2(3) . .
P73 P72 Fe7 64.6(2) . .
P73 P72 P71 109.5(3) . .
Cu3 P73 Fe7 146.1(3) . .
P72 P73 Cu3 126.0(3) . .
P72 P73 Fe7 62.6(2) . .
P72 P73 P73 107.3(2) . 8_575
P73 P73 Cu3 126.10(15) 8_575 .
P73 P73 Fe7 63.60(14) 8_575 .
Cu14 P81 Fe8 148.1(3) . .
P82 P81 Cu14 123.5(3) . .
P82 P81 Fe8 63.4(2) . .
P82 P81 P85 107.8(3) . .
P85 P81 Cu14 127.8(4) . .
P85 P81 Fe8 63.1(2) . .
Cu9 P82 Fe8 143.4(3) . .
P81 P82 Cu9 125.4(3) . .
P81 P82 Fe8 64.6(2) . .
P81 P82 P83 109.0(3) . .
P83 P82 Cu9 125.4(3) . .
P83 P82 Fe8 63.5(2) . .
Cu5 P83 Fe8 140.9(3) . .
P82 P83 Cu5 122.2(3) . .
P82 P83 Fe8 63.8(2) . .
P82 P83 P84 108.0(3) . .
P84 P83 Cu5 129.7(3) . .
P84 P83 Fe8 64.5(2) . .
Cu8 P84 Fe8 145.3(3) . .
P83 P84 Cu8 120.3(3) . .
P83 P84 Fe8 62.3(2) . .
P85 P84 Cu8 132.6(3) . .
P85 P84 Fe8 62.8(2) . .
P85 P84 P83 106.8(3) . .
Cu13 P85 Fe8 134.4(3) . .
P81 P85 Cu13 119.6(3) . .
P81 P85 Fe8 64.1(2) . .
P81 P85 P84 108.4(3) . .
P84 P85 Cu13 131.9(3) . .
P84 P85 Fe8 64.5(2) . .
Cu1 Cl1M Cu2 121.3(3) . .
Cu13 Cl2M Cu12 74.7(2) . .
Cu12 Cl3M Cu13 76.0(2) . .
Cu15 Cl12 Cu15 77.9(3) 8_575 .
Cu15 Cl13 Cu15 77.3(3) 8_575 .
C11 N1 Cu14 175(4) . .
C21 N2 Cu13 177(4) . .
C31 N3 Cu12 174(4) . .
C41 N4 Cu11 172(3) . .
C51 N5 Cu15 171(3) . .
N1 C11 C12 176(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C21 C22 170(5) . .
C21 C22 H22P 109.5 . .
C21 C22 H22Q 109.5 . .
C21 C22 H22R 109.5 . .
H22P C22 H22Q 109.5 . .
H22P C22 H22R 109.5 . .
H22Q C22 H22R 109.5 . .
N3 C31 C32 173(5) . .
C31 C32 H32P 109.5 . .
C31 C32 H32Q 109.5 . .
C31 C32 H32R 109.5 . .
H32P C32 H32Q 109.5 . .
H32P C32 H32R 109.5 . .
H32Q C32 H32R 109.5 . .
N4 C41 C42 172(4) . .
C41 C42 H42J 109.5 . .
C41 C42 H42K 109.5 . .
C41 C42 H42L 109.5 . .
H42J C42 H42K 109.5 . .
H42J C42 H42L 109.5 . .
H42K C42 H42L 109.5 . .
N5 C51 C52 170(5) . .
C51 C52 H52J 109.5 . .
C51 C52 H52K 109.5 . .
C51 C52 H52L 109.5 . .
H52J C52 H52K 109.5 . .
H52J C52 H52L 109.5 . .
H52K C52 H52L 109.5 . .
C112 C111 Fe1 70.3(14) . .
C112 C111 C115 108(2) . .
C112 C111 C121 128(2) . .
C115 C111 Fe1 70.8(13) . .
C115 C111 C121 123(2) . .
C121 C111 Fe1 127.7(13) . .
C111 C112 Fe1 71.5(13) . .
C111 C112 C113 111(2) . .
C111 C112 C122 123(2) . .
C113 C112 Fe1 69.9(12) . .
C113 C112 C122 126(2) . .
C122 C112 Fe1 128.0(16) . .
C112 C113 Fe1 70.9(12) . .
C112 C113 C114 106(2) . .
C112 C113 C123 129(2) . .
C114 C113 Fe1 70.5(12) . .
C114 C113 C123 124(2) . .
C123 C113 Fe1 127.9(16) . .
C113 C114 Fe1 69.5(11) . .
C113 C114 C115 108(2) . .
C113 C114 C124 124(2) . .
C115 C114 Fe1 70.7(12) . .
C115 C114 C124 128(2) . .
C124 C114 Fe1 128.7(15) . .
C111 C115 Fe1 70.1(12) . .
C111 C115 C114 106.3(19) . .
C111 C115 C125 127(2) . .
C114 C115 Fe1 69.0(12) . .
C114 C115 C125 127(2) . .
C125 C115 Fe1 129.0(15) . .
H12A C121 H12B 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C111 C121 H12A 109.5 . .
C111 C121 H12B 109.5 . .
C111 C121 H12C 109.5 . .
C112 C122 H12D 109.5 . .
C112 C122 H12E 109.5 . .
C112 C122 H12F 109.5 . .
H12D C122 H12E 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C113 C123 H12G 109.5 . .
C113 C123 H12H 109.5 . .
C113 C123 H12I 109.5 . .
H12G C123 H12H 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C114 C124 H12J 109.5 . .
C114 C124 H12K 109.5 . .
C114 C124 H12L 109.5 . .
H12J C124 H12K 109.5 . .
H12J C124 H12L 109.5 . .
H12K C124 H12L 109.5 . .
C115 C125 H12M 109.5 . .
C115 C125 H12N 109.5 . .
C115 C125 H12O 109.5 . .
H12M C125 H12N 109.5 . .
H12M C125 H12O 109.5 . .
H12N C125 H12O 109.5 . .
C212 C211 Fe2 71.7(12) . .
C212 C211 C221 125(2) . .
C215 C211 Fe2 69.8(12) . .
C215 C211 C212 109(2) . .
C215 C211 C221 126(2) . .
C221 C211 Fe2 129.7(15) . .
C211 C212 Fe2 68.8(12) . .
C211 C212 C222 124(2) . .
C213 C212 Fe2 69.6(13) . .
C213 C212 C211 106.3(19) . .
C213 C212 C222 130(2) . .
C222 C212 Fe2 129.4(13) . .
C212 C213 Fe2 72.3(13) . .
C212 C213 C214 111(2) . .
C212 C213 C223 126(2) . .
C214 C213 Fe2 68.3(12) . .
C214 C213 C223 124(2) . .
C223 C213 Fe2 125.2(15) . .
C213 C214 Fe2 70.8(12) . .
C213 C214 C224 128(2) . .
C215 C214 Fe2 71.0(14) . .
C215 C214 C213 105(2) . .
C215 C214 C224 126(2) . .
C224 C214 Fe2 127.5(17) . .
C211 C215 Fe2 70.6(12) . .
C211 C215 C225 125(2) . .
C214 C215 Fe2 69.7(12) . .
C214 C215 C211 109.4(19) . .
C214 C215 C225 126(2) . .
C225 C215 Fe2 127.0(15) . .
C211 C221 H22A 109.5 . .
C211 C221 H22B 109.5 . .
C211 C221 H22C 109.5 . .
H22A C221 H22B 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C212 C222 H22D 109.5 . .
C212 C222 H22E 109.5 . .
C212 C222 H22F 109.5 . .
H22D C222 H22E 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C213 C223 H22G 109.5 . .
C213 C223 H22H 109.5 . .
C213 C223 H22I 109.5 . .
H22G C223 H22H 109.5 . .
H22G C223 H22I 109.5 . .
H22H C223 H22I 109.5 . .
C214 C224 H22J 109.5 . .
C214 C224 H22K 109.5 . .
C214 C224 H22L 109.5 . .
H22J C224 H22K 109.5 . .
H22J C224 H22L 109.5 . .
H22K C224 H22L 109.5 . .
C215 C225 H22M 109.5 . .
C215 C225 H22N 109.5 . .
C215 C225 H22O 109.5 . .
H22M C225 H22N 109.5 . .
H22M C225 H22O 109.5 . .
H22N C225 H22O 109.5 . .
C312 C311 Fe3 72.3(15) . .
C312 C311 C315 110(3) . .
C312 C311 C321 127(3) . .
C315 C311 Fe3 70.7(13) . .
C321 C311 Fe3 127.6(16) . .
C321 C311 C315 123(3) . .
C311 C312 Fe3 68.4(14) . .
C311 C312 C313 104(3) . .
C311 C312 C322 127(3) . .
C313 C312 Fe3 68.9(13) . .
C322 C312 Fe3 128(2) . .
C322 C312 C313 129(3) . .
C312 C313 Fe3 69.6(13) . .
C314 C313 Fe3 71.2(14) . .
C314 C313 C312 111(2) . .
C314 C313 C323 130(3) . .
C323 C313 Fe3 125.9(18) . .
C323 C313 C312 118(3) . .
C313 C314 Fe3 71.6(16) . .
C313 C314 C315 110(2) . .
C313 C314 C324 128(2) . .
C315 C314 Fe3 70.4(13) . .
C324 C314 Fe3 128.5(15) . .
C324 C314 C315 122(3) . .
C311 C315 Fe3 67.4(15) . .
C314 C315 Fe3 69.7(15) . .
C314 C315 C311 105(3) . .
C314 C315 C325 129(3) . .
C325 C315 Fe3 128.4(16) . .
C325 C315 C311 125(3) . .
C311 C321 H32A 109.5 . .
C311 C321 H32B 109.5 . .
C311 C321 H32C 109.5 . .
H32A C321 H32B 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C312 C322 H32D 109.5 . .
C312 C322 H32E 109.5 . .
C312 C322 H32F 109.5 . .
H32D C322 H32E 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C313 C323 H32G 109.5 . .
C313 C323 H32H 109.5 . .
C313 C323 H32I 109.5 . .
H32G C323 H32H 109.5 . .
H32G C323 H32I 109.5 . .
H32H C323 H32I 109.5 . .
C314 C324 H32J 109.5 . .
C314 C324 H32K 109.5 . .
C314 C324 H32L 109.5 . .
H32J C324 H32K 109.5 . .
H32J C324 H32L 109.5 . .
H32K C324 H32L 109.5 . .
C315 C325 H32M 109.5 . .
C315 C325 H32N 109.5 . .
C315 C325 H32O 109.5 . .
H32M C325 H32N 109.5 . .
H32M C325 H32O 109.5 . .
H32N C325 H32O 109.5 . .
C411 C411 Fe4 71.0(6) 8_575 .
C411 C411 C412 107.5(13) 8_575 .
C411 C411 C421 123.3(13) 8_575 .
C412 C411 Fe4 68.4(12) . .
C412 C411 C421 129(2) . .
C421 C411 Fe4 126.8(16) . .
C411 C412 Fe4 72.8(13) . .
C411 C412 C413 112(2) . .
C411 C412 C422 127(2) . .
C413 C412 Fe4 72.2(18) . .
C413 C412 C422 121(2) . .
C422 C412 Fe4 125.3(15) . .
C423 C413 Fe4 126(2) . .
C412 C413 C423 129.3(18) . .
C412 C413 C423 129.3(18) 8_575 .
C412 C413 Fe4 67.8(19) . .
C412 C413 Fe4 67.9(19) 8_575 .
C412 C413 C412 101(4) . 8_575
C411 C421 H42A 109.5 . .
C411 C421 H42B 109.5 . .
C411 C421 H42C 109.5 . .
H42A C421 H42B 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
C412 C422 H42D 109.5 . .
C412 C422 H42E 109.5 . .
C412 C422 H42F 109.5 . .
H42D C422 H42E 109.5 . .
H42D C422 H42F 109.5 . .
H42E C422 H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C423 H42G 0.9600 .
C423 H42H 0.9600 .
C423 H42I 0.9600 .
C1F C2F 1.4287 .
C1F C5F 1.4564 .
C1F C27F 1.4028 .
C2F C3F 1.4803 .
C2F C13F 1.3822 .
C3F C4F 1.4336 .
C3F C6F 1.3880 .
C4F C4F 1.3301 8_575
C4F C5F 1.4724 .
C511 C512 1.41(3) 8_575
C511 C512 1.41(3) .
C511 C521 1.54(4) .
C5F C28F 1.3434 .
C512 C513 1.42(3) .
C512 C522 1.52(3) .
C6F C6F 1.3850 8_575
C6F C7F 1.4532 .
C513 C513 1.41(4) 8_575
C513 C523 1.47(3) .
C7F C8F 1.4464 .
C7F C12F 1.3661 .
C521 H52A 0.9600 .
C521 H52B 0.9600 .
C521 H52C 0.9600 .
C8F C7F 1.4463 8_575
C8F C9F 1.4076 .
C9F C10F 1.4165 8_575
C9F C10F 1.4166 .
C10F C11F 1.3807 .
C10F C14F 1.4418 .
C11F C12F 1.4607 .
C11F C17F 1.4802 .
C522 H52D 0.9600 .
C522 H52E 0.9600 .
C522 H52F 0.9600 .
C12F C13F 1.4519 .
C13F C18F 1.4383 .
C14F C14F 1.4033 8_575
C14F C15F 1.4132 .
C15F C16F 1.4387 .
C15F C22F 1.4423 .
C523 H52G 0.9600 .
C523 H52H 0.9600 .
C523 H52I 0.9600 .
C16F C17F 1.3684 .
C16F C21F 1.4464 .
C17F C18F 1.4625 .
C18F C19F 1.3740 .
C19F C20F 1.4521 .
C19F C27F 1.4257 .
C611 C612 1.41(3) .
C611 C615 1.40(3) .
C611 C621 1.50(3) .
C20F C21F 1.3787 .
C20F C26F 1.4584 .
C612 C613 1.41(3) .
C612 C622 1.55(3) .
C21F C23F 1.4392 .
C613 C614 1.40(3) .
C613 C623 1.54(3) .
C22F C22F 1.3118 8_575
C22F C23F 1.4728 .
C614 C615 1.40(3) .
C614 C624 1.45(3) .
C23F C24F 1.3774 .
C615 C625 1.52(3) .
C24F C24F 1.3924 8_575
C24F C25F 1.4303 .
C621 H62A 0.9600 .
C621 H62B 0.9600 .
C621 H62C 0.9600 .
C25F C26F 1.4089 .
C25F C32F 1.4290 .
C26F C30F 1.4210 .
C27F C30F 1.4587 .
C28F C28F 1.4261 8_575
C28F C29F 1.4623 .
C622 H62D 0.9600 .
C622 H62E 0.9600 .
C622 H62F 0.9600 .
C29F C30F 1.3858 .
C29F C31F 1.4390 .
C31F C29F 1.4389 8_575
C31F C32F 1.3794 .
C32F C25F 1.4290 8_575
C623 H62G 0.9600 .
C623 H62H 0.9600 .
C623 H62I 0.9600 .
C1J C2J 1.4286 .
C1J C5J 1.4563 .
C1J C27J 1.4025 .
C2J C3J 1.4808 .
C2J C13J 1.3821 .
C3J C4J 1.4335 .
C3J C6J 1.3879 .
C4J C4J 1.3274 8_575
C4J C5J 1.4724 .
C624 H62J 0.9600 .
C624 H62K 0.9600 .
C624 H62L 0.9600 .
C5J C28J 1.3430 .
C6J C6J 1.3821 8_575
C6J C7J 1.4531 .
C7J C8J 1.4453 .
C7J C12J 1.3662 .
C8J C7J 1.4454 8_575
C8J C9J 1.4076 .
C625 H62M 0.9600 .
C625 H62N 0.9600 .
C625 H62O 0.9600 .
C9J C10J 1.4155 .
C9J C10J 1.4156 8_575
C10J C11J 1.3807 .
C10J C14J 1.4415 .
C11J C12J 1.4610 .
C11J C17J 1.4802 .
C12J C13J 1.4520 .
C711 C711 1.46(4) 8_575
C711 C712 1.45(3) .
C711 C721 1.46(3) .
C13J C18J 1.4382 .
C712 C713 1.42(3) .
C712 C722 1.48(3) .
C14J C14J 1.4004 8_575
C14J C15J 1.4136 .
C713 C712 1.42(3) 8_575
C713 C723 1.48(4) .
C15J C16J 1.4385 .
C15J C22J 1.4421 .
C721 H72A 0.9600 .
C721 H72B 0.9600 .
C721 H72C 0.9600 .
C16J C17J 1.3682 .
C16J C21J 1.4466 .
C17J C18J 1.4625 .
C18J C19J 1.3736 .
C19J C20J 1.4519 .
C19J C27J 1.4259 .
C722 H72D 0.9600 .
C722 H72E 0.9600 .
C722 H72F 0.9600 .
C20J C21J 1.3789 .
C20J C26J 1.4586 .
C21J C23J 1.4389 .
C22J C22J 1.3091 8_575
C22J C23J 1.4727 .
C23J C24J 1.3775 .
C723 H72G 0.9600 .
C723 H72H 0.9600 .
C723 H72I 0.9600 .
C24J C24J 1.3897 8_575
C24J C25J 1.4305 .
C25J C26J 1.4086 .
C25J C32J 1.4281 .
C26J C30J 1.4211 .
C27J C30J 1.4590 .
C811 C812 1.38(3) .
C811 C815 1.43(3) .
C811 C821 1.44(3) .
C28J C28J 1.4239 8_575
C28J C29J 1.4622 .
C812 C813 1.40(3) .
C812 C822 1.57(3) .
C29J C30J 1.3858 .
C29J C31J 1.4378 .
C813 C814 1.45(3) .
C813 C823 1.53(3) .
C814 C815 1.40(3) .
C814 C824 1.55(3) .
C31J C29J 1.4377 8_575
C31J C32J 1.3795 .
C815 C825 1.55(3) .
C32J C25J 1.4280 8_575
C821 H82A 0.9600 .
C821 H82B 0.9600 .
C821 H82C 0.9600 .
Cu1 P51 2.207(10) .
Cu1 Cl1M 2.305(7) 8_575
Cu1 Cl1M 2.305(7) .
Cu1 O2 2.33(4) .
Cu2 P14 2.309(6) .
Cu2 P43 2.273(6) .
Cu2 Cl1M 2.308(6) .
Cu2 Cl1 2.244(9) .
Cu3 P22 2.324(6) .
Cu3 P53 2.293(6) .
Cu3 P73 2.314(6) .
Cu3 Cl2 2.215(6) .
Cu4 P11 2.276(6) .
Cu4 P25 2.311(6) .
Cu4 P34 2.319(7) .
Cu4 Cl3 2.215(6) .
C822 H82D 0.9600 .
C822 H82E 0.9600 .
C822 H82F 0.9600 .
Cu5 P13 2.284(5) .
Cu5 P42 2.306(6) .
Cu5 P83 2.303(6) .
Cu5 Cl4 2.214(6) .
Cu6 P23 2.298(6) .
Cu6 P63 2.309(6) .
Cu6 P72 2.281(6) .
Cu6 Cl5 2.234(6) .
Cu7 P24 2.294(6) .
Cu7 P35 2.304(6) .
Cu7 P62 2.329(7) .
Cu7 Cl6 2.235(6) .
Cu8 P12 2.360(7) .
Cu8 P33 2.349(6) .
Cu8 P84 2.365(6) .
Cu8 Cl7 2.220(6) .
C823 H82G 0.9600 .
C823 H82H 0.9600 .
C823 H82I 0.9600 .
Cu9 P41 2.285(9) .
Cu9 P82 2.303(6) .
Cu9 P82 2.303(6) 8_575
Cu9 Cl8 2.195(8) .
Cu10 P64 2.353(6) 8_575
Cu10 P64 2.353(6) .
Cu10 P71 2.389(9) .
Cu10 Cl9 2.211(9) .
Cu11 P31 2.293(7) .
Cu11 P61 2.298(6) .
Cu11 Cl10 2.259(8) .
Cu11 N4 1.96(3) .
Cu12 Cu13 2.872(4) .
Cu12 P32 2.202(7) .
Cu12 Cl2M 2.370(8) .
Cu12 Cl3M 2.330(7) .
Cu12 N3 1.98(2) .
C824 H82J 0.9600 .
C824 H82K 0.9600 .
C824 H82L 0.9600 .
Cu13 P85 2.201(7) .
Cu13 Cl2M 2.365(7) .
Cu13 Cl3M 2.337(7) .
Cu13 N2 2.05(3) .
Cu14 P81 2.314(7) .
Cu14 P81 2.314(7) 8_575
Cu14 Cl11 2.215(11) .
Cu14 N1 2.00(3) .
Cu15 Cu15 2.925(7) 8_575
Cu15 P65 2.209(7) .
Cu15 Cl12 2.327(8) .
Cu15 Cl13 2.342(7) .
Cu15 N5 2.04(3) .
Fe1 P11 2.350(6) .
Fe1 P12 2.391(7) .
Fe1 P13 2.328(6) .
Fe1 P14 2.378(6) .
Fe1 P15 2.406(6) .
Fe1 C111 2.09(2) .
Fe1 C112 2.07(2) .
Fe1 C113 2.062(19) .
Fe1 C114 2.08(2) .
Fe1 C115 2.10(2) .
C825 H82M 0.9600 .
C825 H82N 0.9600 .
C825 H82O 0.9600 .
Fe2 P21 2.412(6) .
Fe2 P22 2.372(6) .
Fe2 P23 2.362(6) .
Fe2 P24 2.355(6) .
Fe2 P25 2.392(6) .
Fe2 C211 2.08(2) .
Fe2 C212 2.12(2) .
Fe2 C213 2.08(2) .
Fe2 C214 2.05(2) .
Fe2 C215 2.07(2) .
Fe3 P31 2.393(8) .
Fe3 P32 2.375(7) .
Fe3 P33 2.391(6) .
Fe3 P34 2.358(7) .
Fe3 P35 2.348(6) .
Fe3 C311 2.09(2) .
Fe3 C312 2.14(2) .
Fe3 C313 2.13(2) .
Fe3 C314 2.13(2) .
Fe3 C315 2.14(3) .
Fe4 P41 2.355(10) .
Fe4 P42 2.360(6) 8_575
Fe4 P42 2.360(6) .
Fe4 P43 2.380(6) 8_575
Fe4 P43 2.380(6) .
Fe4 C411 2.10(2) .
Fe4 C411 2.10(2) 8_575
Fe4 C412 2.05(2) .
Fe4 C412 2.05(2) 8_575
Fe4 C413 2.10(4) .
Fe5 C511 2.11(3) .
Fe5 C512 2.09(2) 8_575
Fe5 C512 2.09(2) .
Fe5 C513 2.10(2) 8_575
Fe5 C513 2.10(2) .
Fe5 P51 2.358(9) .
Fe5 P52 2.403(7) 8_575
Fe5 P52 2.403(7) .
Fe5 P53 2.337(7) .
Fe5 P53 2.337(7) 8_575
Cl0S C6S 1.753(14) .
Fe6 C611 2.09(2) .
Fe6 C612 2.08(2) .
Fe6 C613 2.09(2) .
Fe6 C614 2.10(2) .
Fe6 C615 2.08(2) .
Fe6 P61 2.385(6) .
Fe6 P62 2.358(7) .
Fe6 P63 2.337(7) .
Fe6 P64 2.387(6) .
Fe6 P65 2.379(7) .
Cl1S C1S 1.6275 .
Fe7 C711 2.13(2) 8_575
Fe7 C711 2.13(2) .
Fe7 C712 2.08(2) .
Fe7 C712 2.08(2) 8_575
Fe7 C713 2.13(3) .
Fe7 P71 2.421(9) .
Fe7 P72 2.328(6) .
Fe7 P72 2.328(6) 8_575
Fe7 P73 2.368(7) 8_575
Fe7 P73 2.368(7) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
Fe8 C811 2.12(2) .
Fe8 C812 2.12(2) .
Fe8 C813 2.11(2) .
Fe8 C814 2.09(2) .
Fe8 C815 2.15(2) .
Fe8 P81 2.379(7) .
Fe8 P82 2.354(6) .
Fe8 P83 2.349(6) .
Fe8 P84 2.394(6) .
Fe8 P85 2.360(6) .
C2S C3S 1.3900 .
P11 P12 2.106(7) .
P11 P15 2.112(8) .
C3S C4S 1.3900 .
P12 P13 2.089(8) .
C4S C5S 1.3900 .
P13 P14 2.099(8) .
C5S C6S 1.3900 .
P14 P15 2.101(8) .
C7S C8S 1.15(4) .
C7S C8S 1.15(4) 8_565
C7S Cl4S 1.76(3) .
P21 P22 2.120(7) .
P21 P25 2.112(8) .
C8S C8S 1.97(6) 8_565
C8S C9S 1.39(5) .
C8S Cl3S 1.68(2) .
P22 P23 2.113(8) .
C9S C10S 1.31(5) .
P23 P24 2.095(7) .
C10S C9S 1.31(5) 8_565
P24 P25 2.107(8) .
P31 P32 2.104(8) .
P31 P35 2.105(9) .
C1U C2U 1.3900 .
C1U C6U 1.3900 .
P32 P33 2.119(9) .
C2U C3U 1.3900 .
P33 P34 2.111(8) .
C3U C4U 1.3897 .
C3U Cl1U 1.7501 .
P34 P35 2.100(8) .
C4U C5U 1.3896 .
C4U Cl2U 1.7502 .
C5U C6U 1.3899 .
C5U Cl3U 1.7504 .
P41 P42 2.109(7) .
P41 P42 2.109(7) 8_575
P42 P43 2.101(8) .
P43 P43 2.113(10) 8_575
P51 P52 2.116(8) .
P51 P52 2.116(8) 8_575
P52 P53 2.085(8) .
C1G C1G 1.42(5) 8_575
C1G C2G 1.35(3) .
C1G Cl1G 1.74(3) .
P53 P53 2.119(11) 8_575
C2G H2GA 0.9300 .
C2G C3G 1.36(4) .
P61 P62 2.107(9) .
P61 P65 2.110(9) .
P62 P63 2.099(8) .
C3G C3G 1.56(6) 8_575
C3G H3GA 0.9300 .
P63 P64 2.111(8) .
P64 P65 2.115(9) .
C1I C2I 1.51(4) .
P71 P72 2.097(7) .
P71 P72 2.097(7) 8_575
C2I N1I 1.14(4) .
P72 P73 2.086(8) .
P73 P73 2.106(10) 8_575
P81 P82 2.075(9) .
P81 P85 2.108(8) .
P82 P83 2.089(7) .
P83 P84 2.126(8) .
P84 P85 2.109(8) .
Cl12 Cu15 2.327(8) 8_575
Cl13 Cu15 2.342(7) 8_575
N1 C11 0.95(4) .
N2 C21 1.08(4) .
N3 C31 1.05(3) .
N4 C41 1.04(4) .
N5 C51 1.20(4) .
C11 C12 1.68(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C21 C22 1.49(5) .
C22 H22P 0.9600 .
C22 H22Q 0.9600 .
C22 H22R 0.9600 .
C31 C32 1.47(4) .
C32 H32P 0.9600 .
C32 H32Q 0.9600 .
C32 H32R 0.9600 .
C41 C42 1.56(5) .
C42 H42J 0.9600 .
C42 H42K 0.9600 .
C42 H42L 0.9600 .
C51 C52 1.46(5) .
C52 H52J 0.9600 .
C52 H52K 0.9600 .
C52 H52L 0.9600 .
C111 C112 1.36(3) .
C111 C115 1.40(3) .
C111 C121 1.56(3) .
C112 C113 1.39(3) .
C112 C122 1.49(3) .
C113 C114 1.42(3) .
C113 C123 1.49(3) .
C114 C115 1.44(3) .
C114 C124 1.53(3) .
C115 C125 1.45(3) .
C121 H12A 0.9600 .
C121 H12B 0.9600 .
C121 H12C 0.9600 .
C122 H12D 0.9600 .
C122 H12E 0.9600 .
C122 H12F 0.9600 .
C123 H12G 0.9600 .
C123 H12H 0.9600 .
C123 H12I 0.9600 .
C124 H12J 0.9600 .
C124 H12K 0.9600 .
C124 H12L 0.9600 .
C125 H12M 0.9600 .
C125 H12N 0.9600 .
C125 H12O 0.9600 .
C211 C212 1.42(3) .
C211 C215 1.40(3) .
C211 C221 1.51(3) .
C212 C213 1.37(3) .
C212 C222 1.48(3) .
C213 C214 1.44(3) .
C213 C223 1.50(3) .
C214 C215 1.38(3) .
C214 C224 1.56(3) .
C215 C225 1.54(3) .
C221 H22A 0.9600 .
C221 H22B 0.9600 .
C221 H22C 0.9600 .
C222 H22D 0.9600 .
C222 H22E 0.9600 .
C222 H22F 0.9600 .
C223 H22G 0.9600 .
C223 H22H 0.9600 .
C223 H22I 0.9600 .
C224 H22J 0.9600 .
C224 H22K 0.9600 .
C224 H22L 0.9600 .
C225 H22M 0.9600 .
C225 H22N 0.9600 .
C225 H22O 0.9600 .
C311 C312 1.42(4) .
C311 C315 1.51(4) .
C311 C321 1.51(3) .
C312 C313 1.51(4) .
C312 C322 1.45(4) .
C313 C314 1.35(4) .
C313 C323 1.49(4) .
C314 C315 1.45(3) .
C314 C324 1.43(3) .
C315 C325 1.48(4) .
C321 H32A 0.9600 .
C321 H32B 0.9600 .
C321 H32C 0.9600 .
C322 H32D 0.9600 .
C322 H32E 0.9600 .
C322 H32F 0.9600 .
C323 H32G 0.9600 .
C323 H32H 0.9600 .
C323 H32I 0.9600 .
C324 H32J 0.9600 .
C324 H32K 0.9600 .
C324 H32L 0.9600 .
C325 H32M 0.9600 .
C325 H32N 0.9600 .
C325 H32O 0.9600 .
C411 C411 1.37(4) 8_575
C411 C412 1.38(3) .
C411 C421 1.52(3) .
C412 C413 1.42(3) .
C412 C422 1.60(3) .
C413 C423 1.53(5) .
C413 C412 1.42(3) 8_575
C421 H42A 0.9600 .
C421 H42B 0.9600 .
C421 H42C 0.9600 .
C422 H42D 0.9600 .
C422 H42E 0.9600 .
C422 H42F 0.9600 .
