#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105743.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_4105743
loop_
_publ_author_name
'Masayuki Nihei'
'Yoshihiro Sekine'
'Naoki Suganami'
'Kento Nakazawa'
'Akiko Nakao'
'Hironori Nakao'
'Youichi Murakami'
'Hiroki Oshio'
_publ_contact_author_address
;Graduate School of Pure and Applied Sciences, University of Tsukuba
Tennodai 1-1-1, Tsukuba, Ibaraki 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
;
 Controlled Intramolecular Electron Transfers in Cyanide-Bridged Molecular
 Squares by Chemical Modifications and External Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3592
_journal_page_last               3600
_journal_paper_doi               10.1021/ja109721w
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C220 H296 B4 Co4 F24 Fe4 N52 O4 P4'
_chemical_formula_weight         4815.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.8840(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.4505(12)
_cell_length_b                   38.6559(10)
_cell_length_c                   29.9596(9)
_cell_measurement_temperature    298(2)
_cell_volume                     52365(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'IP area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71193
_diffrn_reflns_theta_full        33.50
_diffrn_reflns_theta_max         33.50
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.513
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       plate
_exptl_crystal_F_000             20160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.806
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.000038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.754
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3170
_refine_ls_number_reflns         32978
_refine_ls_number_restraints     2233
_refine_ls_restrained_S_all      1.781
_refine_ls_R_factor_all          0.2235
_refine_ls_R_factor_gt           0.1817
_refine_ls_shift/su_max          1.666
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5003
_refine_ls_wR_factor_ref         0.5346
_reflns_number_gt                15142
_reflns_number_total             32978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109721w_si_002_2.cif
_cod_data_source_block           100712_6
_cod_database_code               4105743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C193 C 0.1357(4) 0.5949(5) 0.6230(7) 0.205(8) Uani 1 1 d DU . .
H1YU H 0.1506 0.6050 0.6517 0.308 Uiso 1 1 calc R . .
H3WQ H 0.1243 0.5786 0.6325 0.308 Uiso 1 1 calc R . .
H5YU H 0.1229 0.6127 0.6033 0.308 Uiso 1 1 calc R . .
C195 C 0.1286(4) 0.5674(5) 0.5585(7) 0.221(9) Uani 1 1 d DU . .
H2YU H 0.1166 0.5868 0.5419 0.331 Uiso 1 1 calc R . .
H4WQ H 0.1168 0.5513 0.5674 0.331 Uiso 1 1 calc R . .
H6YU H 0.1362 0.5561 0.5374 0.331 Uiso 1 1 calc R . .
C194 C 0.1657(4) 0.5499(4) 0.6122(6) 0.170(6) Uani 1 1 d DU . .
H19J H 0.1593 0.5322 0.5878 0.255 Uiso 1 1 calc R . .
H19K H 0.1638 0.5419 0.6411 0.255 Uiso 1 1 calc R . .
H19L H 0.1860 0.5555 0.6199 0.255 Uiso 1 1 calc R . .
C1 C -0.0992(3) 0.3291(4) 0.5976(6) 0.118(4) Uani 1 1 d U . .
C2 C -0.0814(5) 0.2974(6) 0.6165(10) 0.103(7) Uani 0.50 1 d PDU A 1
H2A H -0.0608 0.3033 0.6313 0.154 Uiso 0.50 1 calc PR A 1
H2B H -0.0848 0.2816 0.5900 0.154 Uiso 0.50 1 calc PR A 1
H2C H -0.0871 0.2867 0.6403 0.154 Uiso 0.50 1 calc PR A 1
C3 C -0.1105(9) 0.3435(10) 0.6312(13) 0.169(15) Uani 0.50 1 d PDU A 1
H3A H -0.1229 0.3268 0.6373 0.254 Uiso 0.50 1 calc PR A 1
H3B H -0.1217 0.3639 0.6172 0.254 Uiso 0.50 1 calc PR A 1
H3C H -0.0943 0.3493 0.6613 0.254 Uiso 0.50 1 calc PR A 1
C4 C -0.1214(4) 0.3181(6) 0.5614(7) 0.223(10) Uani 1 1 d DU A 1
H4A H -0.1150 0.3053 0.5401 0.334 Uiso 1 1 calc R A 1
H4B H -0.1333 0.3373 0.5440 0.334 Uiso 1 1 calc R A 1
H4C H -0.1330 0.3033 0.5727 0.334 Uiso 1 1 calc R A 1
C2D C -0.0943(10) 0.3013(14) 0.6069(19) 0.23(3) Uani 0.50 1 d PU A 2
H2D1 H -0.0860 0.2913 0.5860 0.343 Uiso 0.50 1 calc PR A 2
H2D2 H -0.1123 0.2895 0.6025 0.343 Uiso 0.50 1 calc PR A 2
H2D3 H -0.0805 0.2992 0.6403 0.343 Uiso 0.50 1 calc PR A 2
C3D C -0.1201(12) 0.3478(14) 0.6129(18) 0.24(3) Uani 0.50 1 d PU A 2
H3D1 H -0.1342 0.3318 0.6157 0.358 Uiso 0.50 1 calc PR A 2
H3D2 H -0.1304 0.3651 0.5890 0.358 Uiso 0.50 1 calc PR A 2
H3D3 H -0.1095 0.3588 0.6439 0.358 Uiso 0.50 1 calc PR A 2
C221 C -0.0752(4) 0.1719(4) -0.1358(6) 0.129(5) Uani 1 1 d U . .
C6 C -0.0891(7) 0.1509(8) -0.1820(10) 0.116(8) Uani 0.50 1 d PU B 3
H6A H -0.1030 0.1349 -0.1787 0.173 Uiso 0.50 1 calc PR B 3
H6B H -0.0740 0.1383 -0.1875 0.173 Uiso 0.50 1 calc PR B 3
H6C H -0.0991 0.1660 -0.2090 0.173 Uiso 0.50 1 calc PR B 3
C7 C -0.0956(6) 0.2013(8) -0.1275(10) 0.112(8) Uani 0.50 1 d PU B 4
H7A H -0.0994 0.2191 -0.1516 0.168 Uiso 0.50 1 calc PR B 4
H7B H -0.0857 0.2111 -0.0955 0.168 Uiso 0.50 1 calc PR B 4
H7C H -0.1140 0.1913 -0.1304 0.168 Uiso 0.50 1 calc PR B 4
C8 C -0.0490(4) 0.1902(4) -0.1417(6) 0.164(6) Uani 1 1 d U B 5
H8A H -0.0563 0.2041 -0.1707 0.246 Uiso 1 1 calc R B 5
H8B H -0.0355 0.1732 -0.1442 0.246 Uiso 1 1 calc R B 5
H8C H -0.0388 0.2047 -0.1139 0.246 Uiso 1 1 calc R B 5
C6D C -0.1044(8) 0.1592(12) -0.1806(15) 0.25(2) Uani 0.50 1 d PU B 6
H6D1 H -0.1047 0.1686 -0.2104 0.382 Uiso 0.50 1 calc PR B 6
H6D2 H -0.1215 0.1670 -0.1760 0.382 Uiso 0.50 1 calc PR B 6
H6D3 H -0.1045 0.1344 -0.1822 0.382 Uiso 0.50 1 calc PR B 6
C7D C -0.0849(9) 0.1935(12) -0.1335(16) 0.163(18) Uani 0.50 1 d PU B 7
H7D1 H -0.0761 0.2020 -0.1006 0.245 Uiso 0.50 1 calc PR B 7
H7D2 H -0.1056 0.1893 -0.1424 0.245 Uiso 0.50 1 calc PR B 7
H7D3 H -0.0826 0.2104 -0.1552 0.245 Uiso 0.50 1 calc PR B 7
C9 C -0.0990(3) 0.1745(5) 0.0985(7) 0.139(5) Uani 1 1 d U B .
C10 C -0.0845(4) 0.2037(5) 0.1088(7) 0.201(8) Uani 1 1 d DU . .
H10A H -0.0925 0.2190 0.0813 0.302 Uiso 1 1 calc R . .
H10B H -0.0640 0.1995 0.1163 0.302 Uiso 1 1 calc R . .
H10C H -0.0864 0.2142 0.1365 0.302 Uiso 1 1 calc R . .
C11 C -0.1193(4) 0.1903(6) 0.0677(7) 0.225(10) Uani 1 1 d DU . .
H11A H -0.1361 0.1752 0.0534 0.338 Uiso 1 1 calc R . .
H11B H -0.1133 0.1984 0.0429 0.338 Uiso 1 1 calc R . .
H11C H -0.1246 0.2096 0.0827 0.338 Uiso 1 1 calc R . .
C12 C -0.1154(5) 0.1671(5) 0.1205(8) 0.233(10) Uani 1 1 d DU . .
H12A H -0.1077 0.1778 0.1521 0.350 Uiso 1 1 calc R . .
H12B H -0.1159 0.1424 0.1242 0.350 Uiso 1 1 calc R . .
H12C H -0.1351 0.1754 0.1018 0.350 Uiso 1 1 calc R . .
C13 C 0.0573(3) 0.0037(4) 0.2562(5) 0.121(4) Uani 1 1 d U . .
C14 C 0.0854(8) 0.0169(10) 0.2854(13) 0.133(12) Uani 0.48(3) 1 d PU C 8
H14A H 0.0834 0.0390 0.2984 0.200 Uiso 0.48(3) 1 calc PR C 8
H14B H 0.0967 0.0195 0.2660 0.200 Uiso 0.48(3) 1 calc PR C 8
H14C H 0.0954 0.0012 0.3118 0.200 Uiso 0.48(3) 1 calc PR C 8
C15 C 0.0497(8) 0.0288(11) 0.2977(13) 0.170(16) Uani 0.48(3) 1 d PU C 9
H15A H 0.0528 0.0153 0.3263 0.255 Uiso 0.48(3) 1 calc PR C 9
H15B H 0.0294 0.0364 0.2831 0.255 Uiso 0.48(3) 1 calc PR C 9
H15C H 0.0625 0.0485 0.3066 0.255 Uiso 0.48(3) 1 calc PR C 9
C16 C 0.0488(10) -0.0295(11) 0.2703(16) 0.177(17) Uani 0.48(3) 1 d PU C 10
H16A H 0.0661 -0.0435 0.2860 0.265 Uiso 0.48(3) 1 calc PR C 10
H16B H 0.0352 -0.0412 0.2418 0.265 Uiso 0.48(3) 1 calc PR C 10
H16C H 0.0395 -0.0256 0.2925 0.265 Uiso 0.48(3) 1 calc PR C 10
C14D C 0.0874(6) 0.0046(9) 0.2696(12) 0.122(10) Uani 0.52(3) 1 d PU C 11
H14D H 0.0918 -0.0030 0.2427 0.183 Uiso 0.52(3) 1 calc PR C 11
H14E H 0.0969 -0.0105 0.2970 0.183 Uiso 0.52(3) 1 calc PR C 11
H14F H 0.0945 0.0277 0.2785 0.183 Uiso 0.52(3) 1 calc PR C 11
C15D C 0.0416(7) -0.0021(10) 0.2843(12) 0.150(13) Uani 0.52(3) 1 d PU C 12
H15D H 0.0208 -0.0018 0.2639 0.225 Uiso 0.52(3) 1 calc PR C 12
H15E H 0.0461 0.0156 0.3086 0.225 Uiso 0.52(3) 1 calc PR C 12
H15F H 0.0469 -0.0242 0.2999 0.225 Uiso 0.52(3) 1 calc PR C 12
C16D C 0.0677(10) -0.0370(11) 0.2471(16) 0.24(2) Uani 0.52(3) 1 d PU C 13
H16D H 0.0853 -0.0435 0.2747 0.358 Uiso 0.52(3) 1 calc PR C 13
H16E H 0.0716 -0.0371 0.2182 0.358 Uiso 0.52(3) 1 calc PR C 13
H16F H 0.0522 -0.0530 0.2433 0.358 Uiso 0.52(3) 1 calc PR C 13
C17 C 0.0816(4) 0.1782(5) 0.1763(8) 0.163(7) Uani 1 1 d U . .
C18 C 0.0813(18) 0.1950(18) 0.210(3) 0.24(4) Uani 0.30(2) 1 d PDU D 14
H18A H 0.0623 0.1927 0.2116 0.353 Uiso 0.30(2) 1 calc PR D 14
H18B H 0.0849 0.2189 0.2058 0.353 Uiso 0.30(2) 1 calc PR D 14
H18C H 0.0964 0.1867 0.2402 0.353 Uiso 0.30(2) 1 calc PR D 14
C19 C 0.1118(9) 0.1555(9) 0.1919(15) 0.121(18) Uani 0.30(2) 1 d PDU D 14
H19A H 0.1287 0.1702 0.2074 0.181 Uiso 0.30(2) 1 calc PR D 14
H19B H 0.1127 0.1452 0.1633 0.181 Uiso 0.30(2) 1 calc PR D 14
H19C H 0.1119 0.1375 0.2141 0.181 Uiso 0.30(2) 1 calc PR D 14
C20D C 0.0930(6) 0.2022(8) 0.1480(11) 0.189(12) Uani 0.70(2) 1 d PDU D 14
H20A H 0.1091 0.2156 0.1703 0.283 Uiso 0.70(2) 1 calc PR D 14
H20B H 0.0774 0.2174 0.1283 0.283 Uiso 0.70(2) 1 calc PR D 14
H20C H 0.0997 0.1889 0.1273 0.283 Uiso 0.70(2) 1 calc PR D 14
C18D C 0.0946(7) 0.1717(8) 0.2275(11) 0.189(13) Uani 0.70(2) 1 d PU D 15
H18D H 0.1096 0.1887 0.2434 0.284 Uiso 0.70(2) 1 calc PR D 15
H18E H 0.1034 0.1491 0.2335 0.284 Uiso 0.70(2) 1 calc PR D 15
H18F H 0.0797 0.1729 0.2402 0.284 Uiso 0.70(2) 1 calc PR D 15
C19D C 0.0593(12) 0.2027(15) 0.1821(19) 0.37(3) Uani 0.70(2) 1 d PU D 16
H19D H 0.0584 0.1987 0.2131 0.557 Uiso 0.70(2) 1 calc PR D 16
H19E H 0.0402 0.1986 0.1564 0.557 Uiso 0.70(2) 1 calc PR D 16
H19F H 0.0652 0.2261 0.1804 0.557 Uiso 0.70(2) 1 calc PR D 16
C20 C 0.0916(15) 0.2170(16) 0.174(3) 0.19(3) Uani 0.30(2) 1 d PU D 17
H20D H 0.1118 0.2173 0.1779 0.284 Uiso 0.30(2) 1 calc PR D 17
H20E H 0.0897 0.2300 0.2001 0.284 Uiso 0.30(2) 1 calc PR D 17
H20F H 0.0792 0.2270 0.1433 0.284 Uiso 0.30(2) 1 calc PR D 17
N1 N 0.1142(2) 0.0971(3) 0.0577(4) 0.111(3) Uani 1 1 d U . .
N2 N 0.08571(19) 0.0902(2) 0.0290(4) 0.103(3) Uani 1 1 d U . .
C21 C 0.0719(3) 0.1237(4) 0.0124(5) 0.122(4) Uani 1 1 d U . .
C22 C 0.0938(3) 0.1467(3) 0.0354(5) 0.119(4) Uani 1 1 d U . .
H22 H 0.0910 0.1705 0.0327 0.143 Uiso 1 1 calc R . .
C23 C 0.1190(3) 0.1328(4) 0.0613(5) 0.125(4) Uani 1 1 d U . .
N3 N 0.10976(18) 0.0318(3) 0.0050(3) 0.102(3) Uani 1 1 d U . .
N4 N 0.1360(2) 0.0436(2) 0.0406(4) 0.099(3) Uani 1 1 d U . .
C24 C 0.1594(3) 0.0328(3) 0.0311(5) 0.105(4) Uani 1 1 d U . .
C25 C 0.1486(2) 0.0133(3) -0.0101(4) 0.103(4) Uani 1 1 d U . .
H25 H 0.1597 0.0016 -0.0240 0.123 Uiso 1 1 calc R . .
C26 C 0.1177(2) 0.0140(3) -0.0277(4) 0.100(3) Uani 1 1 d U . .
N5 N 0.09364(18) 0.0285(2) 0.0830(3) 0.091(2) Uani 1 1 d U . .
N6 N 0.1212(2) 0.0442(2) 0.1101(4) 0.105(3) Uani 1 1 d U . .
C27 C 0.1309(3) 0.0319(4) 0.1568(5) 0.123(4) Uani 1 1 d U . .
C28 C 0.1113(3) 0.0107(4) 0.1617(5) 0.127(4) Uani 1 1 d U . .
H28 H 0.1126 -0.0003 0.1901 0.152 Uiso 1 1 calc R . .
C29 C 0.0879(2) 0.0083(3) 0.1151(4) 0.099(3) Uani 1 1 d U . .
C30 C 0.6751(3) 0.5762(4) 0.3663(5) 0.112(4) Uani 1 1 d U . .
C31 C 0.6571(4) 0.5957(5) 0.3205(7) 0.230(9) Uani 1 1 d U E 18
H31A H 0.6529 0.5809 0.2928 0.345 Uiso 1 1 calc R E 18
H31B H 0.6681 0.6155 0.3177 0.345 Uiso 1 1 calc R E 18
H31C H 0.6389 0.6033 0.3217 0.345 Uiso 1 1 calc R E 18
C32 C 0.6584(3) 0.5505(4) 0.3711(5) 0.177(6) Uani 1 1 d U E 19
H32A H 0.6674 0.5413 0.4035 0.266 Uiso 1 1 calc R E 19
H32B H 0.6568 0.5327 0.3479 0.266 Uiso 1 1 calc R E 19
H32C H 0.6391 0.5592 0.3652 0.266 Uiso 1 1 calc R E 19
C33 C 0.7020(4) 0.5598(4) 0.3592(6) 0.166(6) Uani 1 1 d U E 20
H33A H 0.6951 0.5426 0.3340 0.249 Uiso 1 1 calc R E 20
H33B H 0.7151 0.5493 0.3892 0.249 Uiso 1 1 calc R E 20
H33C H 0.7125 0.5776 0.3502 0.249 Uiso 1 1 calc R E 20
C34 C 0.6489(3) 0.5731(3) 0.5986(5) 0.095(3) Uani 1 1 d U . .
C35 C 0.6263(4) 0.5593(6) 0.5612(7) 0.221(9) Uani 1 1 d DU F 24
H35A H 0.6158 0.5436 0.5733 0.332 Uiso 1 1 calc R F 24
H35B H 0.6337 0.5470 0.5406 0.332 Uiso 1 1 calc R F 24
H35C H 0.6132 0.5774 0.5428 0.332 Uiso 1 1 calc R F 24
C36 C 0.6409(6) 0.5811(7) 0.6372(8) 0.127(9) Uani 0.50 1 d PDU F 24
H36A H 0.6564 0.5739 0.6674 0.190 Uiso 0.50 1 calc PR F 24
H36B H 0.6229 0.5694 0.6327 0.190 Uiso 0.50 1 calc PR F 24
H36C H 0.6381 0.6056 0.6380 0.190 Uiso 0.50 1 calc PR F 24
C37 C 0.6684(7) 0.5444(10) 0.6172(13) 0.131(12) Uani 0.50 1 d PDU F 24
H37A H 0.6596 0.5278 0.6312 0.196 Uiso 0.50 1 calc PR F 24
H37B H 0.6868 0.5523 0.6418 0.196 Uiso 0.50 1 calc PR F 24
H37C H 0.6719 0.5337 0.5911 0.196 Uiso 0.50 1 calc PR F 24
C36D C 0.6268(8) 0.5866(11) 0.6105(14) 0.193(16) Uani 0.50 1 d PU F 25
H36D H 0.6319 0.5832 0.6447 0.289 Uiso 0.50 1 calc PR F 25
H36E H 0.6085 0.5750 0.5919 0.289 Uiso 0.50 1 calc PR F 25
H36F H 0.6247 0.6109 0.6032 0.289 Uiso 0.50 1 calc PR F 25
C37D C 0.6598(11) 0.5440(17) 0.603(2) 0.24(3) Uani 0.50 1 d PU F 25
H37D H 0.6789 0.5440 0.6301 0.353 Uiso 0.50 1 calc PR F 25
H37E H 0.6620 0.5378 0.5738 0.353 Uiso 0.50 1 calc PR F 25
H37F H 0.6471 0.5276 0.6093 0.353 Uiso 0.50 1 calc PR F 25
C38 C 0.8306(5) 0.5721(5) 0.6757(8) 0.166(7) Uani 1 1 d U . .
C39 C 0.8632(9) 0.5947(10) 0.6895(15) 0.113(18) Uani 0.27(2) 1 d PDU G 26
H39A H 0.8796 0.5793 0.7042 0.169 Uiso 0.27(2) 1 calc PR G 26
H39B H 0.8645 0.6130 0.7119 0.169 Uiso 0.27(2) 1 calc PR G 26
H39C H 0.8634 0.6044 0.6602 0.169 Uiso 0.27(2) 1 calc PR G 26
C40 C 0.8395(10) 0.5391(10) 0.6789(18) 0.114(17) Uani 0.27(2) 1 d PDU G 26
H40A H 0.8582 0.5380 0.6763 0.172 Uiso 0.27(2) 1 calc PR G 26
H40B H 0.8251 0.5260 0.6529 0.172 Uiso 0.27(2) 1 calc PR G 26
H40C H 0.8415 0.5297 0.7098 0.172 Uiso 0.27(2) 1 calc PR G 26
C41 C 0.8415(14) 0.5764(15) 0.7349(19) 0.15(3) Uani 0.27(2) 1 d PDU G 26
H41A H 0.8323 0.5588 0.7468 0.226 Uiso 0.27(2) 1 calc PR G 26
H41B H 0.8359 0.5988 0.7421 0.226 Uiso 0.27(2) 1 calc PR G 26
H41C H 0.8626 0.5739 0.7506 0.226 Uiso 0.27(2) 1 calc PR G 26
C39D C 0.8442(11) 0.5717(14) 0.719(2) 0.35(3) Uani 0.73(2) 1 d PDU G 27
H39D H 0.8647 0.5674 0.7270 0.522 Uiso 0.73(2) 1 calc PR G 27
H39E H 0.8365 0.5538 0.7330 0.522 Uiso 0.73(2) 1 calc PR G 27
H39F H 0.8421 0.5936 0.7326 0.522 Uiso 0.73(2) 1 calc PR G 27
C40D C 0.8131(11) 0.5440(13) 0.6891(19) 0.37(3) Uani 0.73(2) 1 d PDU G 27
H40D H 0.8225 0.5394 0.7235 0.560 Uiso 0.73(2) 1 calc PR G 27
H40E H 0.8126 0.5232 0.6713 0.560 Uiso 0.73(2) 1 calc PR G 27
H40F H 0.7932 0.5519 0.6809 0.560 Uiso 0.73(2) 1 calc PR G 27
C41D C 0.8426(6) 0.5474(8) 0.6470(11) 0.200(13) Uani 0.73(2) 1 d PU G 28
H41D H 0.8581 0.5587 0.6409 0.301 Uiso 0.73(2) 1 calc PR G 28
H41E H 0.8268 0.5413 0.6164 0.301 Uiso 0.73(2) 1 calc PR G 28
H41F H 0.8503 0.5268 0.6658 0.301 Uiso 0.73(2) 1 calc PR G 28
C42 C 0.8086(3) 0.7466(4) 0.7572(5) 0.115(4) Uani 1 1 d U . .
C43 C 0.7986(8) 0.7255(11) 0.8010(14) 0.190(16) Uani 0.50 1 d PU H 29
H43A H 0.8043 0.7396 0.8298 0.285 Uiso 0.50 1 calc PR H 29
H43B H 0.8084 0.7036 0.8093 0.285 Uiso 0.50 1 calc PR H 29
H43C H 0.7775 0.7220 0.7875 0.285 Uiso 0.50 1 calc PR H 29
C44 C 0.8004(11) 0.7805(13) 0.7722(19) 0.23(2) Uani 0.50 1 d PU H 30
H44A H 0.8069 0.7810 0.8070 0.350 Uiso 0.50 1 calc PR H 30
H44B H 0.7793 0.7833 0.7571 0.350 Uiso 0.50 1 calc PR H 30
H44C H 0.8097 0.7989 0.7621 0.350 Uiso 0.50 1 calc PR H 30
C45 C 0.8379(3) 0.7373(4) 0.7790(6) 0.156(6) Uani 1 1 d U H 30
H45A H 0.8472 0.7492 0.8096 0.233 Uiso 1 1 calc R H 30
H45B H 0.8476 0.7434 0.7580 0.233 Uiso 1 1 calc R H 30
H45C H 0.8394 0.7128 0.7846 0.233 Uiso 1 1 calc R H 30
C43D C 0.7922(6) 0.7526(8) 0.7874(10) 0.117(8) Uani 0.50 1 d PU H 31
H43D H 0.7831 0.7750 0.7804 0.176 Uiso 0.50 1 calc PR H 31
H43E H 0.8054 0.7513 0.8213 0.176 Uiso 0.50 1 calc PR H 31
H43F H 0.7771 0.7352 0.7805 0.176 Uiso 0.50 1 calc PR H 31
C44D C 0.8193(7) 0.7852(8) 0.7462(11) 0.152(11) Uani 0.50 1 d PU H 31
H44D H 0.8319 0.7958 0.7765 0.228 Uiso 0.50 1 calc PR H 31
H44E H 0.8023 0.7995 0.7299 0.228 Uiso 0.50 1 calc PR H 31
H44F H 0.8301 0.7826 0.7259 0.228 Uiso 0.50 1 calc PR H 31
N7 N 0.64010(17) 0.7815(2) 0.4954(3) 0.090(2) Uani 1 1 d U . .
N8 N 0.61402(18) 0.7934(2) 0.4600(3) 0.089(2) Uani 1 1 d U . .
C46 C 0.5906(2) 0.7824(3) 0.4691(5) 0.101(3) Uani 1 1 d U . .
C47 C 0.6018(2) 0.7636(3) 0.5109(4) 0.102(3) Uani 1 1 d U . .
H47 H 0.5909 0.7523 0.5256 0.123 Uiso 1 1 calc R . .
C48 C 0.6327(2) 0.7644(3) 0.5280(4) 0.095(3) Uani 1 1 d U . .
N9 N 0.65627(15) 0.7778(2) 0.4169(3) 0.082(2) Uani 1 1 d U . .
N10 N 0.62908(17) 0.7941(2) 0.3904(3) 0.099(3) Uani 1 1 d U . .
C49 C 0.6188(2) 0.7823(3) 0.3431(4) 0.111(4) Uani 1 1 d U . .
C50 C 0.6388(2) 0.7612(3) 0.3390(4) 0.115(4) Uani 1 1 d U . .
H50 H 0.6374 0.7503 0.3105 0.138 Uiso 1 1 calc R . .
C51 C 0.6625(2) 0.7581(3) 0.3849(4) 0.087(3) Uani 1 1 d U . .
N11 N 0.66437(18) 0.8402(2) 0.4706(3) 0.095(3) Uani 1 1 d U . .
N12 N 0.6356(2) 0.8471(3) 0.4410(4) 0.104(3) Uani 1 1 d U . .
C52 C 0.6304(3) 0.8823(4) 0.4387(5) 0.119(4) Uani 1 1 d U . .
C53 C 0.6554(3) 0.8968(3) 0.4639(5) 0.113(4) Uani 1 1 d U . .
H53 H 0.6581 0.9206 0.4665 0.136 Uiso 1 1 calc R . .
C54 C 0.6778(3) 0.8730(3) 0.4869(5) 0.106(4) Uani 1 1 d U . .
C55 C 0.3336(4) 0.5734(5) 0.6760(8) 0.153(6) Uani 1 1 d U . .
C56 C 0.3297(17) 0.561(2) 0.718(3) 0.25(3) Uani 0.36(2) 1 d PU I 44
H56A H 0.3092 0.5561 0.7090 0.382 Uiso 0.36(2) 1 calc PR I 44
H56B H 0.3363 0.5781 0.7429 0.382 Uiso 0.36(2) 1 calc PR I 44
H56C H 0.3410 0.5401 0.7292 0.382 Uiso 0.36(2) 1 calc PR I 44
C57 C 0.3405(10) 0.5406(10) 0.6706(17) 0.131(15) Uani 0.36(2) 1 d PU I 45
H57A H 0.3340 0.5256 0.6898 0.196 Uiso 0.36(2) 1 calc PR I 45
H57B H 0.3616 0.5386 0.6813 0.196 Uiso 0.36(2) 1 calc PR I 45
H57C H 0.3310 0.5341 0.6369 0.196 Uiso 0.36(2) 1 calc PR I 45
C58 C 0.3652(7) 0.5963(9) 0.6963(13) 0.123(15) Uani 0.36(2) 1 d PU I 46
H58A H 0.3771 0.5901 0.7296 0.184 Uiso 0.36(2) 1 calc PR I 46
H58B H 0.3607 0.6205 0.6945 0.184 Uiso 0.36(2) 1 calc PR I 46
H58C H 0.3758 0.5913 0.6765 0.184 Uiso 0.36(2) 1 calc PR I 46
C56D C 0.3463(7) 0.5784(8) 0.7288(12) 0.179(13) Uani 0.64(2) 1 d PU I 47
H56D H 0.3308 0.5837 0.7393 0.269 Uiso 0.64(2) 1 calc PR I 47
H56E H 0.3602 0.5973 0.7372 0.269 Uiso 0.64(2) 1 calc PR I 47
H56F H 0.3563 0.5577 0.7447 0.269 Uiso 0.64(2) 1 calc PR I 47
C57D C 0.3134(12) 0.5456(16) 0.681(2) 0.35(4) Uani 0.64(2) 1 d PU I 48
H57D H 0.3242 0.5311 0.7082 0.531 Uiso 0.64(2) 1 calc PR I 48
H57E H 0.3059 0.5319 0.6515 0.531 Uiso 0.64(2) 1 calc PR I 48
H57F H 0.2972 0.5562 0.6853 0.531 Uiso 0.64(2) 1 calc PR I 48
C58D C 0.3470(6) 0.5523(8) 0.6438(12) 0.176(12) Uani 0.64(2) 1 d PU I 49
H58D H 0.3521 0.5681 0.6237 0.264 Uiso 0.64(2) 1 calc PR I 49
H58E H 0.3326 0.5361 0.6235 0.264 Uiso 0.64(2) 1 calc PR I 49
H58F H 0.3644 0.5401 0.6649 0.264 Uiso 0.64(2) 1 calc PR I 49
C59 C 0.3059(3) 0.7493(3) 0.7549(5) 0.107(4) Uani 1 1 d U . .
C60 C 0.2887(5) 0.7524(9) 0.7815(11) 0.127(9) Uani 0.50 1 d PDU J 50
H60A H 0.3011 0.7509 0.8157 0.191 Uiso 0.50 1 calc PR J 50
H60B H 0.2743 0.7341 0.7725 0.191 Uiso 0.50 1 calc PR J 50
H60C H 0.2787 0.7743 0.7746 0.191 Uiso 0.50 1 calc PR J 50
C61 C 0.3356(3) 0.7395(4) 0.7774(5) 0.147(5) Uani 1 1 d DU J 50
H61A H 0.3451 0.7522 0.8073 0.221 Uiso 1 1 calc R J 50
H61B H 0.3452 0.7444 0.7560 0.221 Uiso 1 1 calc R J 50
H61C H 0.3368 0.7152 0.7844 0.221 Uiso 1 1 calc R J 50
C62 C 0.3154(6) 0.7893(7) 0.7444(11) 0.142(10) Uani 0.50 1 d PU J 70
H62A H 0.2983 0.8040 0.7338 0.213 Uiso 0.50 1 calc PR J 70
H62B H 0.3228 0.7883 0.7194 0.213 Uiso 0.50 1 calc PR J 70
H62C H 0.3304 0.7984 0.7738 0.213 Uiso 0.50 1 calc PR J 70
C60D C 0.2988(12) 0.7833(14) 0.773(2) 0.27(3) Uani 0.50 1 d PU J 51
H60D H 0.3009 0.7808 0.8059 0.408 Uiso 0.50 1 calc PR J 51
H60E H 0.2789 0.7899 0.7525 0.408 Uiso 0.50 1 calc PR J 51
H60F H 0.3122 0.8008 0.7713 0.408 Uiso 0.50 1 calc PR J 51
C62D C 0.2963(8) 0.7257(10) 0.7952(13) 0.173(14) Uani 0.50 1 d PU J 51
H62D H 0.3102 0.7302 0.8280 0.259 Uiso 0.50 1 calc PR J 51
H62E H 0.2965 0.7015 0.7883 0.259 Uiso 0.50 1 calc PR J 51
H62F H 0.2768 0.7323 0.7917 0.259 Uiso 0.50 1 calc PR J 51
C63 C 0.1799(3) 0.5802(4) 0.3670(6) 0.136(5) Uani 1 1 d U . .
C64 C 0.1626(4) 0.6009(5) 0.3195(7) 0.209(8) Uani 1 1 d U K 52
H64A H 0.1759 0.6164 0.3133 0.314 Uiso 1 1 calc R K 52
H64B H 0.1472 0.6140 0.3231 0.314 Uiso 1 1 calc R K 52
H64C H 0.1542 0.5852 0.2926 0.314 Uiso 1 1 calc R K 52
C65 C 0.2055(4) 0.5634(4) 0.3579(6) 0.168(6) Uani 1 1 d U K 53
H65A H 0.2103 0.5413 0.3739 0.252 Uiso 1 1 calc R K 53
H65B H 0.2226 0.5782 0.3706 0.252 Uiso 1 1 calc R K 53
H65C H 0.1997 0.5603 0.3234 0.252 Uiso 1 1 calc R K 53
C66 C 0.1626(3) 0.5553(3) 0.36951(19) 0.172(7) Uani 1 1 d U K 54
H66A H 0.1572 0.5408 0.3412 0.258 Uiso 1 1 calc R K 54
H66B H 0.1451 0.5651 0.3708 0.258 Uiso 1 1 calc R K 54
H66C H 0.1728 0.5418 0.3983 0.258 Uiso 1 1 calc R K 54
N13 N 0.34420(11) 0.72908(13) 0.58494(19) 0.087(2) Uani 1 1 d RDU . .
N14 N 0.37199(10) 0.71550(13) 0.6123(2) 0.097(3) Uani 1 1 d RDU . .
C67 C 0.38268(10) 0.72603(13) 0.65979(19) 0.117(4) Uani 1 1 d RDU . .
C68 C 0.36165(11) 0.74604(13) 0.6634(2) 0.113(4) Uani 1 1 d RU . .
H68 H 0.3625 0.7565 0.6919 0.135 Uiso 1 1 calc R . .
C69 C 0.3381(2) 0.7487(3) 0.6175(4) 0.093(3) Uani 1 1 d U . .
N15 N 0.3676(2) 0.6610(3) 0.5614(4) 0.109(3) Uani 1 1 d U . .
N16 N 0.33895(19) 0.6667(2) 0.5325(3) 0.091(3) Uani 1 1 d U . .
C70 C 0.3275(3) 0.6340(4) 0.5180(5) 0.121(4) Uani 1 1 d U . .
C71 C 0.3487(3) 0.6098(4) 0.5385(5) 0.126(4) Uani 1 1 d U . .
H71 H 0.3466 0.5859 0.5347 0.152 Uiso 1 1 calc R . .
C72 C 0.3732(3) 0.6273(4) 0.5650(5) 0.127(4) Uani 1 1 d U . .
C73 C 0.0578(3) 0.4999(3) 0.7549(5) 0.107(4) Uani 1 1 d U . .
C74 C 0.0670(5) 0.5386(5) 0.7463(8) 0.102(7) Uani 0.50 1 d PDU L 58
H74A H 0.0498 0.5532 0.7347 0.153 Uiso 0.50 1 calc PR L 58
H74B H 0.0754 0.5381 0.7225 0.153 Uiso 0.50 1 calc PR L 58
H74C H 0.0813 0.5477 0.7765 0.153 Uiso 0.50 1 calc PR L 58
C75 C 0.0434(5) 0.5016(8) 0.7840(11) 0.122(9) Uani 0.50 1 d PDU L 58
H75A H 0.0566 0.4960 0.8168 0.183 Uiso 0.50 1 calc PR L 58
H75B H 0.0272 0.4855 0.7730 0.183 Uiso 0.50 1 calc PR L 58
H75C H 0.0359 0.5246 0.7832 0.183 Uiso 0.50 1 calc PR L 58
C76 C 0.0869(3) 0.4873(4) 0.7792(5) 0.137(5) Uani 1 1 d DU L 58
H76A H 0.0940 0.4924 0.8134 0.206 Uiso 1 1 calc R L 58
H76B H 0.0995 0.4983 0.7660 0.206 Uiso 1 1 calc R L 58
H76C H 0.0871 0.4627 0.7747 0.206 Uiso 1 1 calc R L 58
C75D C 0.0423(8) 0.4791(10) 0.7968(14) 0.167(13) Uani 0.50 1 d PU L 59
H75D H 0.0497 0.4911 0.8276 0.251 Uiso 0.50 1 calc PR L 59
H75E H 0.0483 0.4553 0.8020 0.251 Uiso 0.50 1 calc PR L 59
H75F H 0.0211 0.4805 0.7822 0.251 Uiso 0.50 1 calc PR L 59
C74D C 0.0460(13) 0.5323(16) 0.779(2) 0.34(4) Uani 0.50 1 d PU L 60
H74D H 0.0247 0.5325 0.7648 0.511 Uiso 0.50 1 calc PR L 60
H74E H 0.0531 0.5538 0.7716 0.511 Uiso 0.50 1 calc PR L 60
H74F H 0.0532 0.5293 0.8134 0.511 Uiso 0.50 1 calc PR L 60
C77 C -0.0714(4) 0.3310(5) 0.3676(6) 0.140(5) Uani 1 1 d U . .
C78 C -0.0793(12) 0.3431(15) 0.322(2) 0.48(6) Uani 0.50 1 d PDU M 61
H78A H -0.0941 0.3607 0.3161 0.724 Uiso 0.50 1 calc PR M 61
H78B H -0.0871 0.3246 0.2993 0.724 Uiso 0.50 1 calc PR M 61
H78C H -0.0623 0.3528 0.3191 0.724 Uiso 0.50 1 calc PR M 61
C79 C -0.0511(6) 0.3111(10) 0.3596(14) 0.146(13) Uani 0.50 1 d PDU M 61
H79A H -0.0530 0.2875 0.3678 0.219 Uiso 0.50 1 calc PR M 61
H79B H -0.0316 0.3192 0.3795 0.219 Uiso 0.50 1 calc PR M 61
H79C H -0.0543 0.3125 0.3258 0.219 Uiso 0.50 1 calc PR M 61
C80 C -0.0873(3) 0.3046(5) 0.3716(5) 0.171(7) Uani 1 1 d DU M 61
H80A H -0.0926 0.2900 0.3434 0.256 Uiso 1 1 calc R M 61
H80B H -0.1049 0.3131 0.3739 0.256 Uiso 1 1 calc R M 61
H80C H -0.0760 0.2916 0.4004 0.256 Uiso 1 1 calc R M 61
C78D C -0.0876(5) 0.3543(6) 0.3193(8) 0.094(7) Uani 0.50 1 d PU M 62
H78D H -0.0732 0.3682 0.3138 0.140 Uiso 0.50 1 calc PR M 62
H78E H -0.1019 0.3690 0.3237 0.140 Uiso 0.50 1 calc PR M 62
H78F H -0.0973 0.3395 0.2917 0.140 Uiso 0.50 1 calc PR M 62
C79D C -0.0378(5) 0.3162(7) 0.3583(9) 0.100(7) Uani 0.50 1 d PU M 62
H79D H -0.0212 0.3302 0.3778 0.150 Uiso 0.50 1 calc PR M 62
H79E H -0.0414 0.3185 0.3245 0.150 Uiso 0.50 1 calc PR M 62
H79F H -0.0338 0.2924 0.3680 0.150 Uiso 0.50 1 calc PR M 62
C81 C 0.0840(4) 0.3238(5) 0.6765(8) 0.154(6) Uani 1 1 d U . .
C82D C 0.1155(8) 0.3457(10) 0.6949(14) 0.156(18) Uani 0.39(2) 1 d PU N 63
H82A H 0.1302 0.3343 0.7226 0.234 Uiso 0.39(2) 1 calc PR N 63
H82B H 0.1125 0.3687 0.7039 0.234 Uiso 0.39(2) 1 calc PR N 63
H82C H 0.1221 0.3467 0.6689 0.234 Uiso 0.39(2) 1 calc PR N 63
C83 C 0.0674(14) 0.2989(19) 0.685(3) 0.36(4) Uani 0.61(2) 1 d PDU N 64
H83A H 0.0778 0.2898 0.7175 0.545 Uiso 0.61(2) 1 calc PR N 64
H83B H 0.0638 0.2806 0.6618 0.545 Uiso 0.61(2) 1 calc PR N 64
H83C H 0.0489 0.3086 0.6823 0.545 Uiso 0.61(2) 1 calc PR N 64
C84 C 0.0970(6) 0.3022(8) 0.6459(11) 0.158(11) Uani 0.61(2) 1 d PDU N 64
H84A H 0.1122 0.2871 0.6671 0.237 Uiso 0.61(2) 1 calc PR N 64
H84B H 0.1053 0.3175 0.6295 0.237 Uiso 0.61(2) 1 calc PR N 64
H84C H 0.0816 0.2887 0.6222 0.237 Uiso 0.61(2) 1 calc PR N 64
C84D C 0.0877(11) 0.2920(12) 0.6759(18) 0.154(17) Uani 0.39(2) 1 d PDU N 65
H82D H 0.0718 0.2803 0.6801 0.231 Uiso 0.39(2) 1 calc PR N 65
H82E H 0.1062 0.2858 0.7019 0.231 Uiso 0.39(2) 1 calc PR N 65
H82F H 0.0881 0.2855 0.6452 0.231 Uiso 0.39(2) 1 calc PR N 65
C83D C 0.083(3) 0.304(3) 0.731(3) 0.66(12) Uiso 0.39(2) 1 d PD N 65
H83D H 0.0856 0.2797 0.7300 0.985 Uiso 0.39(2) 1 calc PR N 65
H83E H 0.0637 0.3087 0.7312 0.985 Uiso 0.39(2) 1 calc PR N 65
H83F H 0.0979 0.3140 0.7592 0.985 Uiso 0.39(2) 1 calc PR N 65
C82 C 0.0952(8) 0.3278(9) 0.7288(13) 0.180(14) Uani 0.61(2) 1 d PU N 66
H84D H 0.0879 0.3093 0.7423 0.270 Uiso 0.61(2) 1 calc PR N 66
H84E H 0.0886 0.3495 0.7364 0.270 Uiso 0.61(2) 1 calc PR N 66
H84F H 0.1164 0.3273 0.7426 0.270 Uiso 0.61(2) 1 calc PR N 66
N17 N 0.11000(16) 0.4762(2) 0.5054(3) 0.083(2) Uani 1 1 d U . .
N18 N 0.13660(19) 0.4652(2) 0.5410(3) 0.095(3) Uani 1 1 d U . .
C85 C 0.1594(2) 0.4772(3) 0.5312(5) 0.104(4) Uani 1 1 d U . .
C86 C 0.1477(2) 0.4935(3) 0.4883(4) 0.104(4) Uani 1 1 d U . .
H86 H 0.1583 0.5037 0.4722 0.125 Uiso 1 1 calc R . .
C87 C 0.1164(2) 0.4928(3) 0.4714(4) 0.093(3) Uani 1 1 d U . .
N19 N 0.09452(16) 0.4789(2) 0.5850(3) 0.081(2) Uani 1 1 d U . .
N20 N 0.12245(18) 0.4651(2) 0.6119(3) 0.092(3) Uani 1 1 d U . .
C88 C 0.1319(3) 0.4754(3) 0.6592(4) 0.104(4) Uani 1 1 d U . .
C89 C 0.1114(3) 0.4961(3) 0.6633(4) 0.110(4) Uani 1 1 d U . .
H89 H 0.1125 0.5071 0.6916 0.132 Uiso 1 1 calc R . .
C90 C 0.0881(2) 0.4982(3) 0.6170(4) 0.081(3) Uani 1 1 d U . .
N21 N 0.08866(18) 0.4162(2) 0.5329(3) 0.083(2) Uani 1 1 d U . .
N22 N 0.11765(19) 0.4105(3) 0.5622(4) 0.099(3) Uani 1 1 d U . .
C91 C 0.1235(3) 0.3768(4) 0.5648(5) 0.122(4) Uani 1 1 d U . .
C92 C 0.0987(3) 0.3594(3) 0.5389(5) 0.116(4) Uani 1 1 d U . .
H92 H 0.0964 0.3356 0.5354 0.139 Uiso 1 1 calc R . .
C93 C 0.0777(3) 0.3840(4) 0.5188(5) 0.108(4) Uani 1 1 d U . .
N23 N 0.00586(14) 0.45285(19) 0.6158(3) 0.068(2) Uani 1 1 d U L .
C94 C -0.00077(18) 0.4851(2) 0.6265(3) 0.072(3) Uani 1 1 d U L .
H94 H -0.0163 0.4975 0.6035 0.086 Uiso 1 1 calc R . .
C95 C 0.0156(2) 0.4994(3) 0.6716(4) 0.082(3) Uani 1 1 d U . .
H95 H 0.0099 0.5208 0.6792 0.098 Uiso 1 1 calc R L .
C96 C 0.0401(2) 0.4835(3) 0.7060(4) 0.084(3) Uani 1 1 d U L .
C97 C 0.0462(2) 0.4507(3) 0.6925(4) 0.093(3) Uani 1 1 d U . .
H97 H 0.0623 0.4383 0.7142 0.111 Uiso 1 1 calc R L .
C98 C 0.0293(2) 0.4363(2) 0.6482(4) 0.076(3) Uani 1 1 d U L .
N24 N -0.03245(18) 0.4011(2) 0.4888(3) 0.083(2) Uani 1 1 d U A .
C99 C -0.0264(2) 0.4044(3) 0.4498(4) 0.101(3) Uani 1 1 d U A .
H99 H -0.0133 0.4218 0.4498 0.121 Uiso 1 1 calc R . .
C100 C -0.0385(3) 0.3831(3) 0.4085(5) 0.118(4) Uani 1 1 d U . .
H100 H -0.0344 0.3871 0.3812 0.142 Uiso 1 1 calc R M .
C101 C -0.0564(3) 0.3564(3) 0.4092(4) 0.103(4) Uani 1 1 d U M .
C102 C -0.0643(2) 0.3530(3) 0.4496(4) 0.103(3) Uani 1 1 d U . .
H102 H -0.0773 0.3358 0.4505 0.124 Uiso 1 1 calc R M .
C103 C -0.0519(2) 0.3764(3) 0.4879(4) 0.081(3) Uani 1 1 d U A .
N25 N -0.04424(17) 0.4021(2) 0.5650(3) 0.086(2) Uani 1 1 d U A .
C104 C -0.0495(3) 0.4058(3) 0.6059(4) 0.102(3) Uani 1 1 d U A .
H104 H -0.0404 0.4236 0.6276 0.123 Uiso 1 1 calc R . .
C105 C -0.0682(2) 0.3832(3) 0.6157(4) 0.094(3) Uani 1 1 d U . .
H105 H -0.0718 0.3860 0.6437 0.113 Uiso 1 1 calc R A .
C106 C -0.0813(2) 0.3568(3) 0.5837(4) 0.091(3) Uani 1 1 d U A .
C107 C -0.0763(2) 0.3537(3) 0.5425(4) 0.084(3) Uani 1 1 d U . .
H107 H -0.0854 0.3360 0.5206 0.101 Uiso 1 1 calc R A .
C108 C -0.0581(2) 0.3763(3) 0.5324(4) 0.083(3) Uani 1 1 d U A .
N26 N 0.01531(16) 0.3912(2) 0.5891(3) 0.085(2) Uani 1 1 d U L .
C109 C 0.0346(2) 0.4008(3) 0.6339(4) 0.087(3) Uani 1 1 d U . .
C110 C 0.0574(3) 0.3808(3) 0.6625(4) 0.113(4) Uani 1 1 d U L .
H110 H 0.0712 0.3893 0.6919 0.135 Uiso 1 1 calc R . .
C111 C 0.0606(3) 0.3455(4) 0.6470(5) 0.126(4) Uani 1 1 d U L .
C112 C 0.0400(3) 0.3384(3) 0.6003(5) 0.115(4) Uani 1 1 d U . .
H112 H 0.0414 0.3172 0.5865 0.138 Uiso 1 1 calc R N .
C113 C 0.0183(2) 0.3596(3) 0.5738(4) 0.094(3) Uani 1 1 d U L .
H113 H 0.0047 0.3522 0.5434 0.112 Uiso 1 1 calc R . .
N27 N -0.03783(19) 0.1005(2) -0.0153(3) 0.092(3) Uani 1 1 d U B .
C114 C -0.0568(2) 0.1261(3) -0.0149(4) 0.084(3) Uani 1 1 d U B .
C115 C -0.0687(3) 0.1500(3) -0.0527(4) 0.108(4) Uani 1 1 d U . .
H115 H -0.0812 0.1673 -0.0504 0.130 Uiso 1 1 calc R B .
C116 C -0.0623(3) 0.1483(3) -0.0941(5) 0.107(4) Uani 1 1 d U B .
C117 C -0.0447(3) 0.1206(3) -0.0955(4) 0.108(4) Uani 1 1 d U . .
H117 H -0.0413 0.1167 -0.1233 0.130 Uiso 1 1 calc R B .
C118 C -0.0321(2) 0.0983(3) -0.0550(4) 0.104(4) Uani 1 1 d U B .
H118 H -0.0191 0.0812 -0.0561 0.125 Uiso 1 1 calc R . .
N28 N -0.04888(18) 0.0997(2) 0.0615(3) 0.089(2) Uani 1 1 d U B .
C119 C -0.0619(2) 0.1265(3) 0.0304(4) 0.087(3) Uani 1 1 d U . .
C120 C -0.0792(2) 0.1507(3) 0.0403(4) 0.084(3) Uani 1 1 d U B .
H120 H -0.0877 0.1686 0.0183 0.101 Uiso 1 1 calc R . .
C121 C -0.0837(2) 0.1485(3) 0.0817(4) 0.084(3) Uani 1 1 d U . .
C122 C -0.0703(2) 0.1210(3) 0.1139(4) 0.104(4) Uani 1 1 d U B .
H122 H -0.0729 0.1184 0.1428 0.124 Uiso 1 1 calc R . .
C123 C -0.0534(3) 0.0981(3) 0.1014(5) 0.107(4) Uani 1 1 d U . .
H123 H -0.0444 0.0801 0.1230 0.129 Uiso 1 1 calc R B .
N29 N 0.00423(16) 0.0483(2) 0.1157(3) 0.076(2) Uani 1 1 d U B .
C124 C 0.0272(2) 0.0659(3) 0.1479(4) 0.088(3) Uani 1 1 d U B .
C125 C 0.0447(2) 0.0517(3) 0.1924(4) 0.112(4) Uani 1 1 d U . .
H125 H 0.0607 0.0645 0.2137 0.134 Uiso 1 1 calc R C .
C126 C 0.0395(2) 0.0186(3) 0.2070(4) 0.097(3) Uani 1 1 d U C .
C127 C 0.0153(2) 0.0006(3) 0.1727(4) 0.089(3) Uani 1 1 d U . .
H127 H 0.0104 -0.0212 0.1802 0.107 Uiso 1 1 calc R C .
C128 C -0.0012(2) 0.0154(2) 0.1272(4) 0.082(3) Uani 1 1 d U B .
H128 H -0.0164 0.0027 0.1040 0.098 Uiso 1 1 calc R . .
N30 N 0.01243(19) 0.1096(2) 0.0885(3) 0.094(3) Uani 1 1 d U B .
C129 C 0.0319(2) 0.1001(3) 0.1324(4) 0.092(3) Uani 1 1 d U . .
C130 C 0.0546(3) 0.1215(4) 0.1628(5) 0.132(5) Uani 1 1 d U C .
H130 H 0.0674 0.1137 0.1934 0.158 Uiso 1 1 calc R . .
C131 C 0.0580(3) 0.1543(4) 0.1474(6) 0.133(5) Uani 1 1 d U C .
C132 C 0.0368(3) 0.1648(3) 0.1003(4) 0.110(4) Uani 1 1 d U . .
H132 H 0.0380 0.1867 0.0884 0.133 Uiso 1 1 calc R D .
C133 C 0.0151(3) 0.1428(3) 0.0731(4) 0.109(4) Uani 1 1 d U B .
H133 H 0.0015 0.1502 0.0428 0.130 Uiso 1 1 calc R . .
N31 N 0.71195(18) 0.6496(2) 0.4853(3) 0.084(2) Uani 1 1 d U E .
C134 C 0.7180(2) 0.6528(3) 0.4460(4) 0.096(3) Uani 1 1 d U E .
H134 H 0.7305 0.6703 0.4448 0.115 Uiso 1 1 calc R . .
C135 C 0.7053(2) 0.6295(3) 0.4053(4) 0.101(3) Uani 1 1 d U . .
H135 H 0.7090 0.6333 0.3776 0.122 Uiso 1 1 calc R E .
C136 C 0.6879(3) 0.6016(3) 0.4062(5) 0.104(4) Uani 1 1 d U E .
C137 C 0.6816(2) 0.5998(3) 0.4483(4) 0.107(4) Uani 1 1 d U . .
H137 H 0.6694 0.5823 0.4508 0.128 Uiso 1 1 calc R E .
C138 C 0.6935(2) 0.6240(3) 0.4861(4) 0.083(3) Uani 1 1 d U E .
N32 N 0.70078(17) 0.6501(2) 0.5624(3) 0.083(2) Uani 1 1 d U E .
C139 C 0.6878(2) 0.6235(3) 0.5309(4) 0.081(3) Uani 1 1 d U . .
C140 C 0.6710(2) 0.5991(3) 0.5422(4) 0.084(3) Uani 1 1 d U E .
H140 H 0.6630 0.5809 0.5205 0.101 Uiso 1 1 calc R . .
C141 C 0.6655(2) 0.6004(3) 0.5835(4) 0.088(3) Uani 1 1 d U E .
C142 C 0.6789(2) 0.6279(3) 0.6145(4) 0.104(4) Uani 1 1 d U . .
H142 H 0.6762 0.6303 0.6433 0.125 Uiso 1 1 calc R F .
C143 C 0.6961(2) 0.6518(3) 0.6033(4) 0.100(3) Uani 1 1 d U E .
H143 H 0.7048 0.6698 0.6251 0.120 Uiso 1 1 calc R . .
N33 N 0.76283(18) 0.6403(2) 0.5904(3) 0.088(2) Uani 1 1 d U E .
C144 C 0.7654(2) 0.6078(3) 0.5754(4) 0.100(3) Uani 1 1 d U E .
H144 H 0.7515 0.6003 0.5453 0.120 Uiso 1 1 calc R . .
C145 C 0.7869(3) 0.5861(3) 0.6020(5) 0.120(4) Uani 1 1 d U . .
H145 H 0.7885 0.5649 0.5886 0.144 Uiso 1 1 calc R G .
C146 C 0.8074(3) 0.5944(3) 0.6497(5) 0.126(4) Uani 1 1 d U G .
C147 C 0.8045(3) 0.6289(4) 0.6626(5) 0.125(4) Uani 1 1 d U . .
H147 H 0.8187 0.6378 0.6915 0.150 Uiso 1 1 calc R G .
C148 C 0.7821(2) 0.6495(3) 0.6347(4) 0.085(3) Uani 1 1 d U E .
N34 N 0.75480(15) 0.7023(2) 0.6174(3) 0.071(2) Uani 1 1 d U E .
C149 C 0.7777(2) 0.6849(3) 0.6493(4) 0.082(3) Uani 1 1 d U . .
C150 C 0.7952(2) 0.6988(3) 0.6941(4) 0.097(3) Uani 1 1 d U G .
H150 H 0.8107 0.6857 0.7158 0.117 Uiso 1 1 calc R . .
C151 C 0.7905(2) 0.7320(3) 0.7080(4) 0.093(3) Uani 1 1 d U G .
C152 C 0.7664(2) 0.7495(3) 0.6742(4) 0.086(3) Uani 1 1 d U . .
H152 H 0.7615 0.7712 0.6819 0.103 Uiso 1 1 calc R H .
C153 C 0.74947(19) 0.7350(2) 0.6285(4) 0.079(3) Uani 1 1 d U E .
H153 H 0.7344 0.7478 0.6055 0.095 Uiso 1 1 calc R . .
N35 N 0.25548(15) 0.70208(19) 0.6145(3) 0.069(2) Uani 1 1 d U J .
C154 C 0.24840(19) 0.7345(2) 0.6254(3) 0.076(3) Uani 1 1 d U J .
H154 H 0.2326 0.7464 0.6024 0.092 Uiso 1 1 calc R . .
C155 C 0.2645(2) 0.7494(3) 0.6701(4) 0.084(3) Uani 1 1 d U . .
H155 H 0.2587 0.7709 0.6770 0.101 Uiso 1 1 calc R J .
C156 C 0.2888(2) 0.7336(3) 0.7047(4) 0.087(3) Uani 1 1 d U J .
C157 C 0.2956(2) 0.7005(3) 0.6914(4) 0.102(3) Uani 1 1 d U . .
H157 H 0.3116 0.6883 0.7135 0.122 Uiso 1 1 calc R J .
C158 C 0.2790(2) 0.6859(3) 0.6465(4) 0.079(3) Uani 1 1 d U J .
N36 N 0.26507(18) 0.6419(2) 0.5872(3) 0.091(2) Uani 1 1 d U I .
C159 C 0.2849(2) 0.6512(3) 0.6320(4) 0.092(3) Uani 1 1 d U . .
C160 C 0.3074(3) 0.6306(3) 0.6619(5) 0.128(4) Uani 1 1 d U I .
H160 H 0.3202 0.6384 0.6925 0.153 Uiso 1 1 calc R . .
C161 C 0.3108(3) 0.5968(4) 0.6453(5) 0.132(5) Uani 1 1 d U I .
C162 C 0.2898(3) 0.5874(3) 0.5993(4) 0.109(4) Uani 1 1 d U . .
H162 H 0.2908 0.5655 0.5871 0.131 Uiso 1 1 calc R I .
C163 C 0.2682(2) 0.6093(3) 0.5724(4) 0.100(3) Uani 1 1 d U I .
H163 H 0.2548 0.6018 0.5420 0.120 Uiso 1 1 calc R . .
N37 N 0.2179(2) 0.6508(2) 0.4884(3) 0.090(2) Uani 1 1 d U J .
C164 C 0.2234(3) 0.6534(3) 0.4491(5) 0.114(4) Uani 1 1 d U J .
H164 H 0.2366 0.6705 0.4490 0.136 Uiso 1 1 calc R . .
C165 C 0.2112(3) 0.6323(4) 0.4074(5) 0.122(4) Uani 1 1 d U . .
H165 H 0.2154 0.6362 0.3802 0.146 Uiso 1 1 calc R K .
C166 C 0.1929(3) 0.6061(3) 0.4078(5) 0.110(4) Uani 1 1 d U K .
C167 C 0.1856(3) 0.6032(3) 0.4486(4) 0.105(4) Uani 1 1 d U . .
H167 H 0.1725 0.5862 0.4494 0.126 Uiso 1 1 calc R K .
C168 C 0.1982(2) 0.6261(3) 0.4873(4) 0.080(3) Uani 1 1 d U J .
N38 N 0.20569(17) 0.6521(2) 0.5639(3) 0.086(2) Uani 1 1 d U J .
C169 C 0.1918(2) 0.6258(3) 0.5318(4) 0.095(3) Uani 1 1 d U . .
C170 C 0.1735(2) 0.6034(3) 0.5420(4) 0.085(3) Uani 1 1 d U K .
H170 H 0.1643 0.5858 0.5198 0.102 Uiso 1 1 calc R . .
C171 C 0.1680(2) 0.6059(3) 0.5835(4) 0.096(3) Uani 1 1 d U . .
C172 C 0.1819(2) 0.6328(3) 0.6147(4) 0.090(3) Uani 1 1 d U K .
H172 H 0.1786 0.6358 0.6429 0.108 Uiso 1 1 calc R . .
C173 C 0.2004(3) 0.6552(3) 0.6047(4) 0.103(3) Uani 1 1 d U . .
H173 H 0.2095 0.6730 0.6265 0.123 Uiso 1 1 calc R K .
N39 N 0.36006(17) 0.7267(2) 0.5054(3) 0.092(3) Uani 1 1 d U . .
N40 N 0.3867(2) 0.7153(2) 0.5417(4) 0.101(3) Uani 1 1 d U . .
N41 N 0.01543(17) 0.0542(2) 0.0280(3) 0.087(2) Uani 1 1 d U B .
N42 N 0.26698(17) 0.6975(2) 0.5304(3) 0.085(2) Uani 1 1 d U J .
N43 N 0.2890(2) 0.6932(3) 0.4085(4) 0.120(3) Uani 1 1 d U J .
N44 N 0.20821(18) 0.7164(2) 0.5210(3) 0.084(2) Uani 1 1 d U J .
N45 N 0.76585(16) 0.6966(2) 0.5280(3) 0.079(2) Uani 1 1 d U E .
N46 N 0.70485(16) 0.7199(2) 0.5209(3) 0.078(2) Uani 1 1 d U E .
N47 N 0.01730(16) 0.4479(2) 0.5309(3) 0.078(2) Uani 1 1 d U L .
N48 N 0.0384(2) 0.4425(3) 0.4089(4) 0.112(3) Uani 1 1 d U L .
Co1 Co 0.73279(3) 0.67890(3) 0.54858(5) 0.0591(5) Uani 1 1 d U . .
Co2 Co -0.01393(3) 0.42882(3) 0.54990(4) 0.0566(5) Uani 1 1 d U . .
Co3 Co -0.01741(3) 0.07138(3) 0.04763(5) 0.0637(5) Uani 1 1 d U . .
Co4 Co 0.23596(3) 0.67854(3) 0.54909(5) 0.0619(5) Uani 1 1 d U . .
Fe1 Fe 0.67765(3) 0.79165(4) 0.48722(5) 0.0727(5) Uani 1 1 d U . .
Fe2 Fe 0.07270(3) 0.46442(4) 0.51466(5) 0.0733(5) Uani 1 1 d U . .
Fe4 Fe 0.32271(3) 0.71474(4) 0.51485(6) 0.0797(5) Uani 1 1 d U . .
Fe3 Fe 0.07232(3) 0.04164(4) 0.01287(6) 0.0808(5) Uani 1 1 d U . .
C174 C 0.0384(2) 0.4533(2) 0.5256(3) 0.073(3) Uani 1 1 d U . .
C175 C 0.0606(2) 0.5200(3) 0.6042(4) 0.096(3) Uani 1 1 d U . .
H17A H 0.0478 0.5166 0.5705 0.144 Uiso 1 1 calc R . .
H17B H 0.0661 0.5440 0.6097 0.144 Uiso 1 1 calc R . .
H17C H 0.0505 0.5133 0.6243 0.144 Uiso 1 1 calc R . .
C176 C 0.0523(2) 0.4496(3) 0.4477(4) 0.080(3) Uani 1 1 d U . .
C177 C -0.05538(18) 0.4916(2) 0.5058(3) 0.069(3) Uani 1 1 d U . .
C178 C 0.0939(2) 0.5085(3) 0.4268(4) 0.104(3) Uani 1 1 d U . .
H17D H 0.0745 0.5037 0.4254 0.156 Uiso 1 1 calc R . .
H17E H 0.0956 0.4989 0.3985 0.156 Uiso 1 1 calc R . .
H17F H 0.0969 0.5331 0.4275 0.156 Uiso 1 1 calc R . .
C179 C 0.1546(3) 0.3622(4) 0.5953(5) 0.157(5) Uani 1 1 d U . .
H17G H 0.1677 0.3809 0.6116 0.235 Uiso 1 1 calc R . .
H17H H 0.1619 0.3505 0.5742 0.235 Uiso 1 1 calc R . .
H17I H 0.1535 0.3463 0.6191 0.235 Uiso 1 1 calc R . .
C180 C 0.1909(2) 0.4680(3) 0.5636(4) 0.121(4) Uani 1 1 d U . .
H2EE H 0.1913 0.4550 0.5912 0.181 Uiso 1 1 calc R . .
H4DD H 0.2022 0.4888 0.5748 0.181 Uiso 1 1 calc R . .
H6D H 0.1992 0.4543 0.5455 0.181 Uiso 1 1 calc R . .
C181 C 0.1617(3) 0.4633(4) 0.6978(5) 0.138(5) Uani 1 1 d U . .
H18G H 0.1715 0.4491 0.6826 0.207 Uiso 1 1 calc R . .
H18H H 0.1584 0.4501 0.7223 0.207 Uiso 1 1 calc R . .
H18I H 0.1737 0.4830 0.7126 0.207 Uiso 1 1 calc R . .
B1 B 0.1368(3) 0.4425(4) 0.5832(5) 0.101(4) Uani 1 1 d U . .
H1DE H 0.1570 0.4358 0.6047 0.121 Uiso 1 1 calc R . .
C182 C 0.2885(2) 0.7030(2) 0.5244(4) 0.081(3) Uani 1 1 d U . .
C183 C 0.4096(3) 0.7274(3) 0.5311(5) 0.107(4) Uani 1 1 d U . .
C184 C 0.3105(2) 0.7704(3) 0.6040(4) 0.105(3) Uani 1 1 d U . .
H18J H 0.2982 0.7675 0.5700 0.158 Uiso 1 1 calc R . .
H18K H 0.3159 0.7943 0.6105 0.158 Uiso 1 1 calc R . .
H18L H 0.2999 0.7633 0.6231 0.158 Uiso 1 1 calc R . .
C185 C 0.1494(3) 0.5775(4) 0.5958(5) 0.101(4) Uani 1 1 d U K .
C186 C 0.3980(3) 0.7440(3) 0.4889(5) 0.105(4) Uani 1 1 d U . .
H186 H 0.4087 0.7542 0.4730 0.126 Uiso 1 1 calc R . .
C187 C 0.3670(2) 0.7437(3) 0.4718(4) 0.097(3) Uani 1 1 d U . .
C188 C 0.2963(3) 0.6261(3) 0.4861(5) 0.124(4) Uani 1 1 d U . .
H18M H 0.2853 0.6473 0.4765 0.185 Uiso 1 1 calc R . .
H18N H 0.2879 0.6119 0.5035 0.185 Uiso 1 1 calc R . .
H18O H 0.2954 0.6141 0.4576 0.185 Uiso 1 1 calc R . .
C189 C 0.3446(2) 0.7586(3) 0.4276(4) 0.114(4) Uani 1 1 d U . .
H18P H 0.3253 0.7538 0.4265 0.171 Uiso 1 1 calc R . .
H18Q H 0.3464 0.7488 0.3995 0.171 Uiso 1 1 calc R . .
H18R H 0.3474 0.7832 0.4278 0.171 Uiso 1 1 calc R . .
C190 C 0.4411(2) 0.7171(3) 0.5640(5) 0.125(4) Uani 1 1 d U . .
H19M H 0.4411 0.7050 0.5920 0.188 Uiso 1 1 calc R . .
H1UU H 0.4531 0.7375 0.5745 0.188 Uiso 1 1 calc R . .
H19O H 0.4489 0.7024 0.5463 0.188 Uiso 1 1 calc R . .
C191 C 0.4041(3) 0.6137(4) 0.5940(6) 0.169(6) Uani 1 1 d U . .
H19P H 0.4167 0.6324 0.6117 0.253 Uiso 1 1 calc R . .
H19Q H 0.4117 0.6037 0.5721 0.253 Uiso 1 1 calc R . .
H19R H 0.4035 0.5964 0.6165 0.253 Uiso 1 1 calc R . .
C192 C 0.4121(3) 0.7135(4) 0.6976(5) 0.150(5) Uani 1 1 d U . .
H19S H 0.4217 0.6994 0.6820 0.225 Uiso 1 1 calc R . .
H19T H 0.4088 0.7002 0.7220 0.225 Uiso 1 1 calc R . .
H19U H 0.4243 0.7331 0.7127 0.225 Uiso 1 1 calc R . .
C196 C 0.3025(2) 0.7004(3) 0.4481(4) 0.088(3) Uani 1 1 d U . .
C197 C 0.1947(2) 0.7409(3) 0.5056(3) 0.077(3) Uani 1 1 d U . .
C198 C 0.6544(2) 0.7484(3) 0.5734(4) 0.110(4) Uani 1 1 d U . .
H19N H 0.6739 0.7570 0.5798 0.165 Uiso 1 1 calc R . .
H19V H 0.6541 0.7237 0.5697 0.165 Uiso 1 1 calc R . .
H19W H 0.6494 0.7542 0.6002 0.165 Uiso 1 1 calc R . .
C199 C 0.5598(2) 0.7908(3) 0.4354(4) 0.110(4) Uani 1 1 d U . .
H4PO H 0.5600 0.8049 0.4092 0.165 Uiso 1 1 calc R . .
H19 H 0.5502 0.8030 0.4528 0.165 Uiso 1 1 calc R . .
H2UU H 0.5492 0.7697 0.4224 0.165 Uiso 1 1 calc R . .
C200 C 0.6989(2) 0.8038(3) 0.5539(4) 0.084(3) Uani 1 1 d U . .
C201 C 0.6893(2) 0.7360(3) 0.3976(4) 0.110(4) Uani 1 1 d U . .
H8DS H 0.7019 0.7388 0.4316 0.165 Uiso 1 1 calc R . .
H10S H 0.6999 0.7428 0.3782 0.165 Uiso 1 1 calc R . .
H12D H 0.6835 0.7122 0.3912 0.165 Uiso 1 1 calc R . .
C202 C 0.5897(3) 0.7948(3) 0.3043(5) 0.131(4) Uani 1 1 d U . .
H20G H 0.5804 0.8104 0.3188 0.196 Uiso 1 1 calc R . .
H20H H 0.5770 0.7754 0.2906 0.196 Uiso 1 1 calc R . .
H20I H 0.5934 0.8066 0.2791 0.196 Uiso 1 1 calc R . .
N49 N 0.7127(2) 0.8101(3) 0.5936(4) 0.114(3) Uani 1 1 d U . .
C203 C 0.69287(19) 0.7464(2) 0.5058(3) 0.071(3) Uani 1 1 d U . .
C204 C 0.0513(2) 0.0536(3) -0.0539(4) 0.093(3) Uani 1 1 d U . .
C205 C 0.0371(2) 0.0499(3) 0.0222(4) 0.084(3) Uani 1 1 d U . .
N50 N 0.0377(2) 0.0597(3) -0.0941(4) 0.121(3) Uani 1 1 d U . .
C206 C 0.0413(3) 0.1277(3) -0.0180(5) 0.122(4) Uani 1 1 d U . .
H20J H 0.0323 0.1054 -0.0270 0.184 Uiso 1 1 calc R . .
H20K H 0.0392 0.1403 -0.0468 0.184 Uiso 1 1 calc R . .
H20L H 0.0318 0.1402 -0.0006 0.184 Uiso 1 1 calc R . .
C207 C 0.0959(3) -0.0017(3) -0.0723(4) 0.121(4) Uani 1 1 d U . .
H20M H 0.0764 0.0031 -0.0747 0.181 Uiso 1 1 calc R . .
H20N H 0.0990 -0.0263 -0.0713 0.181 Uiso 1 1 calc R . .
H20O H 0.0982 0.0077 -0.1002 0.181 Uiso 1 1 calc R . .
C208 C 0.1902(2) 0.0415(3) 0.0650(4) 0.113(4) Uani 1 1 d U . .
H20P H 0.1899 0.0551 0.0916 0.170 Uiso 1 1 calc R . .
H20Q H 0.1996 0.0544 0.0477 0.170 Uiso 1 1 calc R . .
H20R H 0.2011 0.0206 0.0774 0.170 Uiso 1 1 calc R . .
C209 C 0.1501(3) 0.1461(4) 0.0892(6) 0.166(6) Uani 1 1 d U . .
H20S H 0.1628 0.1271 0.1053 0.248 Uiso 1 1 calc R . .
H20T H 0.1501 0.1626 0.1132 0.248 Uiso 1 1 calc R . .
H20U H 0.1570 0.1569 0.0670 0.248 Uiso 1 1 calc R . .
C210 C 0.0608(2) -0.0140(3) 0.1026(4) 0.117(4) Uani 1 1 d U . .
H21A H 0.0480 -0.0111 0.0687 0.175 Uiso 1 1 calc R . .
H21B H 0.0505 -0.0074 0.1224 0.175 Uiso 1 1 calc R . .
H21C H 0.0666 -0.0379 0.1087 0.175 Uiso 1 1 calc R . .
C211 C 0.1602(3) 0.0449(4) 0.1955(5) 0.146(5) Uani 1 1 d U . .
H21D H 0.1691 0.0608 0.1809 0.220 Uiso 1 1 calc R . .
H21E H 0.1733 0.0257 0.2089 0.220 Uiso 1 1 calc R . .
H21F H 0.1567 0.0563 0.2211 0.220 Uiso 1 1 calc R . .
N51 N -0.04535(17) 0.0303(2) 0.0200(3) 0.084(2) Uani 1 1 d U B .
C212 C -0.0574(2) 0.0034(3) 0.0047(4) 0.084(3) Uani 1 1 d U . .
B3 B 0.1345(3) 0.0679(4) 0.0808(6) 0.122(5) Uani 1 1 d U . .
H1DD H 0.1542 0.0764 0.1021 0.147 Uiso 1 1 calc R . .
C213 C 0.0464(2) 0.3765(3) 0.4864(4) 0.115(4) Uani 1 1 d U . .
H21G H 0.0345 0.3967 0.4841 0.172 Uiso 1 1 calc R . .
H21H H 0.0394 0.3577 0.4998 0.172 Uiso 1 1 calc R . .
H21I H 0.0450 0.3704 0.4546 0.172 Uiso 1 1 calc R . .
N52 N -0.04178(16) 0.4670(2) 0.5221(3) 0.075(2) Uani 1 1 d U L .
C214 C 0.7085(2) 0.8774(3) 0.5167(4) 0.111(4) Uani 1 1 d U . .
H21J H 0.7177 0.8551 0.5256 0.167 Uiso 1 1 calc R . .
H21K H 0.7107 0.8899 0.5457 0.167 Uiso 1 1 calc R . .
H21L H 0.7176 0.8901 0.4990 0.167 Uiso 1 1 calc R . .
B4 B 0.6149(3) 0.8167(4) 0.4185(5) 0.105(4) Uani 1 1 d U . .
H3FF H 0.5950 0.8247 0.3969 0.126 Uiso 1 1 calc R . .
C215 C 0.5996(3) 0.8968(4) 0.4098(5) 0.154(5) Uani 1 1 d U . .
H21M H 0.5861 0.8782 0.3949 0.231 Uiso 1 1 calc R . .
H21N H 0.6001 0.9122 0.3850 0.231 Uiso 1 1 calc R . .
H21O H 0.5931 0.9093 0.4314 0.231 Uiso 1 1 calc R . .
C216 C 0.7874(2) 0.7003(3) 0.5227(4) 0.080(3) Uani 1 1 d U . .
P1 P 0.25100(8) 0.49759(13) 0.99959(13) 0.145(2) Uani 1 1 d U . .
F1 F 0.2530(4) 0.4585(4) 0.9880(6) 0.261(6) Uani 1 1 d U . .
F2 F 0.2528(3) 0.5077(4) 0.9505(6) 0.249(6) Uani 1 1 d U . .
F3 F 0.2188(4) 0.4975(5) 0.9766(6) 0.282(7) Uani 1 1 d U . .
F4 F 0.2481(4) 0.5340(4) 1.0123(6) 0.250(6) Uani 1 1 d U . .
F5 F 0.2498(3) 0.4882(4) 1.0504(6) 0.259(6) Uani 1 1 d U . .
F6 F 0.2831(3) 0.4958(4) 1.0230(6) 0.265(6) Uani 1 1 d U . .
P2 P 1.0000 0.8761(3) 0.7500 0.186(3) Uani 1 2 d SU . .
P3 P 0.0000 0.3825(3) 0.7500 0.182(3) Uani 1 2 d SU . .
P4 P 0.49891(8) 0.75249(13) -0.00079(13) 0.145(2) Uani 1 1 d U . .
F7 F 0.4970(3) 0.7426(4) 0.0488(5) 0.244(6) Uani 1 1 d U . .
F8 F 0.5307(4) 0.7515(5) 0.0223(6) 0.281(7) Uani 1 1 d U . .
F9 F 0.5015(3) 0.7159(4) -0.0133(6) 0.248(6) Uani 1 1 d U . .
F10 F 0.5002(3) 0.7620(4) -0.0509(6) 0.252(6) Uani 1 1 d U . .
F11 F 0.4661(3) 0.7534(4) -0.0242(6) 0.264(6) Uani 1 1 d U . .
F12 F 0.4967(4) 0.7907(4) 0.0114(6) 0.261(6) Uani 1 1 d U . .
F13 F 1.0060(4) 0.9053(4) 0.7903(6) 0.260(6) Uani 1 1 d U . .
F14 F 0.9667(3) 0.8763(4) 0.7401(5) 0.228(5) Uani 1 1 d U . .
P5 P 0.25158(12) 0.6294(2) 0.74853(14) 0.185(3) Uani 1 1 d U . .
F15 F 0.2598(5) 0.6002(6) 0.7864(8) 0.361(10) Uani 1 1 d U . .
F16 F 0.2447(5) 0.6011(6) 0.7062(8) 0.363(10) Uani 1 1 d U . .
F17 F 0.2184(3) 0.6266(4) 0.7366(5) 0.226(5) Uani 1 1 d U . .
F18 F 0.2450(3) 0.6587(4) 0.7098(6) 0.257(6) Uani 1 1 d U . .
F19 F 0.2568(3) 0.6555(4) 0.7913(6) 0.249(6) Uani 1 1 d U . .
F20 F 0.2851(3) 0.6289(4) 0.7594(5) 0.236(5) Uani 1 1 d U . .
F21 F 0.0333(3) 0.3792(4) 0.7622(5) 0.240(6) Uani 1 1 d U . .
F22 F -0.0060(3) 0.4093(4) 0.7084(5) 0.247(6) Uani 1 1 d U . .
F23 F -0.0071(5) 0.3536(6) 0.7127(8) 0.359(10) Uani 1 1 d U . .
F24 F 0.9920(5) 0.8468(6) 0.7077(8) 0.371(11) Uani 1 1 d U . .
B5 B 0.3864(3) 0.6927(4) 0.5838(5) 0.105(4) Uani 1 1 d U . .
H5 H 0.4065 0.6859 0.6055 0.125 Uiso 1 1 calc R . .
O1 O -0.0025(4) 0.4040(5) 0.3334(7) 0.231(6) Uani 1 1 d U . .
H1 H -0.0048 0.4198 0.3141 0.347 Uiso 1 1 calc R . .
O2 O 0.2479(4) 0.6551(5) 0.3331(7) 0.239(7) Uani 1 1 d U . .
H2 H 0.2416 0.6489 0.3533 0.358 Uiso 1 1 calc R . .
O3 O 0.2549(5) 0.6530(6) 0.1702(9) 0.291(9) Uani 1 1 d U . .
H3 H 0.2630 0.6487 0.1517 0.436 Uiso 1 1 calc R . .
O4 O -0.0052(6) 0.0972(6) 0.8311(9) 0.301(9) Uani 1 1 d U . .
H4 H -0.0115 0.1013 0.8521 0.451 Uiso 1 1 calc R . .
C2S C 0.2636(8) 0.6283(10) 0.3244(12) 0.350(19) Uani 1 1 d U . .
H2S1 H 0.2787 0.6375 0.3155 0.525 Uiso 1 1 calc R . .
H2S2 H 0.2504 0.6142 0.2982 0.525 Uiso 1 1 calc R . .
H2S3 H 0.2725 0.6145 0.3533 0.525 Uiso 1 1 calc R . .
C1S C 0.0130(8) 0.3796(10) 0.3254(13) 0.35(2) Uani 1 1 d U . .
H1S1 H 0.0000 0.3634 0.3023 0.528 Uiso 1 1 calc R . .
H1S2 H 0.0243 0.3678 0.3554 0.528 Uiso 1 1 calc R . .
H1S3 H 0.0261 0.3894 0.3124 0.528 Uiso 1 1 calc R . .
C4S C 0.0094(9) 0.1283(11) 0.8228(14) 0.41(2) Uani 1 1 d U . .
H4S1 H 0.0283 0.1312 0.8495 0.615 Uiso 1 1 calc R . .
H4S2 H -0.0026 0.1482 0.8207 0.615 Uiso 1 1 calc R . .
H4S3 H 0.0120 0.1257 0.7929 0.615 Uiso 1 1 calc R . .
C3S C 0.2410(10) 0.6234(11) 0.1770(15) 0.42(3) Uani 1 1 d U . .
H3S1 H 0.2268 0.6154 0.1461 0.627 Uiso 1 1 calc R . .
H3S2 H 0.2312 0.6287 0.1980 0.627 Uiso 1 1 calc R . .
H3S3 H 0.2555 0.6057 0.1917 0.627 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
C185 C193 H1YU 109.5 . .
C185 C193 H3WQ 109.4 . .
H1YU C193 H3WQ 109.5 . .
C185 C193 H5YU 109.5 . .
H1YU C193 H5YU 109.5 . .
H3WQ C193 H5YU 109.5 . .
C185 C195 H2YU 109.5 . .
C185 C195 H4WQ 109.5 . .
H2YU C195 H4WQ 109.5 . .
C185 C195 H6YU 109.4 . .
H2YU C195 H6YU 109.5 . .
H4WQ C195 H6YU 109.5 . .
C185 C194 H19J 109.5 . .
C185 C194 H19K 109.5 . .
H19J C194 H19K 109.5 . .
C185 C194 H19L 109.5 . .
H19J C194 H19L 109.5 . .
H19K C194 H19L 109.5 . .
C2D C1 C4 85(3) . .
C2D C1 C3 108(4) . .
C4 C1 C3 106(2) . .
C2D C1 C2 22(3) . .
C4 C1 C2 102.9(17) . .
C3 C1 C2 113(2) . .
C2D C1 C3D 120(4) . .
C4 C1 C3D 87(2) . .
C3 C1 C3D 23(3) . .
C2 C1 C3D 132(3) . .
C2D C1 C106 130(3) . .
C4 C1 C106 113.4(16) . .
C3 C1 C106 110(2) . .
C2 C1 C106 111.0(14) . .
C3D C1 C106 107(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.4 . .
C1 C3 H3A 109.4 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.4 . .
C1 C4 H4C 109.5 . .
C1 C2D H2D1 109.5 . .
C1 C2D H2D2 109.5 . .
H2D1 C2D H2D2 109.5 . .
C1 C2D H2D3 109.5 . .
H2D1 C2D H2D3 109.5 . .
H2D2 C2D H2D3 109.5 . .
C1 C3D H3D1 109.4 . .
C1 C3D H3D2 109.6 . .
H3D1 C3D H3D2 109.5 . .
C1 C3D H3D3 109.5 . .
H3D1 C3D H3D3 109.5 . .
H3D2 C3D H3D3 109.5 . .
C7D C221 C116 122(4) . .
C7D C221 C6 118(3) . .
C116 C221 C6 109.0(16) . .
C7D C221 C8 94(3) . .
C116 C221 C8 106.7(13) . .
C6 C221 C8 103.5(17) . .
C7D C221 C6D 91(3) . .
C116 C221 C6D 117(2) . .
C6 C221 C6D 31.1(19) . .
C8 C221 C6D 124(2) . .
C7D C221 C7 14(4) . .
C116 C221 C7 113.0(15) . .
C6 C221 C7 116.2(17) . .
C8 C221 C7 107.6(16) . .
C6D C221 C7 86(2) . .
C221 C6 H6A 109.5 . .
C221 C6 H6B 109.5 . .
C221 C6 H6C 109.4 . .
C221 C7 H7A 109.5 . .
C221 C7 H7B 109.5 . .
C221 C7 H7C 109.4 . .
C221 C8 H8A 109.4 . .
C221 C8 H8B 109.5 . .
C221 C8 H8C 109.5 . .
C221 C6D H6D1 109.5 . .
C221 C6D H6D2 109.5 . .
C221 C6D H6D3 109.4 . .
C221 C7D H7D1 109.5 . .
C221 C7D H7D2 109.5 . .
C221 C7D H7D3 109.4 . .
C11 C9 C12 90.1(14) . .
C11 C9 C10 87.1(15) . .
C12 C9 C10 118(2) . .
C11 C9 C121 118(2) . .
C12 C9 C121 123.6(18) . .
C10 C9 C121 111.4(15) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.4 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.4 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15D C13 C14D 130(2) . .
C15D C13 C14 110(3) . .
C14D C13 C14 29.4(18) . .
C15D C13 C16 52(2) . .
C14D C13 C16 110(2) . .
C14 C13 C16 118(2) . .
C15D C13 C126 114.5(18) . .
C14D C13 C126 114.5(17) . .
C14 C13 C126 121.0(18) . .
C16 C13 C126 120(2) . .
C15D C13 C16D 103(2) . .
C14D C13 C16D 73(2) . .
C14 C13 C16D 98(2) . .
C16 C13 C16D 52(2) . .
C126 C13 C16D 107.0(18) . .
C15D C13 C15 46.6(18) . .
C14D C13 C15 108(2) . .
C14 C13 C15 78(2) . .
C16 C13 C15 97(2) . .
C126 C13 C15 106.3(16) . .
C16D C13 C15 143(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.4 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
C13 C16 H16C 109.4 . .
C13 C14D H14D 109.5 . .
C13 C14D H14E 109.5 . .
C13 C14D H14F 109.5 . .
C13 C15D H15D 109.5 . .
C13 C15D H15E 109.4 . .
C13 C15D H15F 109.5 . .
C13 C16D H16D 109.5 . .
C13 C16D H16E 109.5 . .
C13 C16D H16F 109.4 . .
C18 C17 C18D 49(3) . .
C18 C17 C131 124(5) . .
C18D C17 C131 115(2) . .
C18 C17 C19D 46(4) . .
C18D C17 C19D 91(3) . .
C131 C17 C19D 91(3) . .
C18 C17 C20D 106(3) . .
C18D C17 C20D 127(2) . .
C131 C17 C20D 116(2) . .
C19D C17 C20D 98(3) . .
C18 C17 C20 69(4) . .
C18D C17 C20 101(3) . .
C131 C17 C20 139(3) . .
C19D C17 C20 70(3) . .
C20D C17 C20 37(3) . .
C18 C17 C19 112(4) . .
C18D C17 C19 68.6(19) . .
C131 C17 C19 104(2) . .
C19D C17 C19 158(3) . .
C20D C17 C19 89.3(18) . .
C20 C17 C19 105(3) . .
C17 C18 H18A 110.9 . .
C17 C18 H18B 110.8 . .
C17 C18 H18C 112.0 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.4 . .
C17 C20D H20A 109.4 . .
C17 C20D H20B 109.5 . .
C17 C20D H20C 109.5 . .
C17 C18D H18D 109.3 . .
C17 C18D H18E 109.5 . .
C17 C18D H18F 109.6 . .
C17 C19D H19D 109.4 . .
C17 C19D H19E 109.4 . .
H19D C19D H19E 109.5 . .
C17 C19D H19F 109.6 . .
H19D C19D H19F 109.5 . .
H19E C19D H19F 109.5 . .
C17 C20 H20D 110.0 . .
C17 C20 H20E 108.9 . .
H20D C20 H20E 109.5 . .
C17 C20 H20F 109.5 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
N2 N1 C23 110.1(11) . .
N2 N1 B3 118.9(11) . .
C23 N1 B3 130.9(12) . .
N1 N2 C21 105.5(9) . .
N1 N2 Fe3 120.1(8) . .
C21 N2 Fe3 134.0(8) . .
C22 C21 C206 132.9(14) . .
C22 C21 N2 103.8(12) . .
C206 C21 N2 123.1(12) . .
C23 C22 C21 114.6(13) . .
C23 C22 H22 122.7 . .
C21 C22 H22 122.7 . .
C22 C23 N1 105.8(12) . .
C22 C23 C209 135.4(15) . .
N1 C23 C209 118.6(14) . .
C26 N3 N4 105.4(9) . .
C26 N3 Fe3 136.4(8) . .
N4 N3 Fe3 118.1(7) . .
C24 N4 N3 110.3(10) . .
C24 N4 B3 131.1(11) . .
N3 N4 B3 118.4(9) . .
C25 C24 N4 107.9(10) . .
C25 C24 C208 131.4(12) . .
N4 C24 C208 120.7(12) . .
C24 C25 C26 107.3(11) . .
C24 C25 H25 126.4 . .
C26 C25 H25 126.4 . .
N3 C26 C25 108.9(10) . .
N3 C26 C207 122.7(11) . .
C25 C26 C207 128.3(11) . .
C29 N5 N6 105.7(9) . .
C29 N5 Fe3 136.1(8) . .
N6 N5 Fe3 118.1(7) . .
C27 N6 N5 107.2(10) . .
C27 N6 B3 135.7(11) . .
N5 N6 B3 116.8(10) . .
C28 C27 N6 111.1(13) . .
C28 C27 C211 129.3(15) . .
N6 C27 C211 119.5(13) . .
C27 C28 C29 106.1(13) . .
C27 C28 H28 127.0 . .
C29 C28 H28 127.0 . .
N5 C29 C28 109.9(11) . .
N5 C29 C210 125.0(11) . .
C28 C29 C210 125.1(12) . .
C32 C30 C136 119.4(14) . .
C32 C30 C31 108.1(14) . .
C136 C30 C31 107.9(13) . .
C32 C30 C33 108.0(14) . .
C136 C30 C33 105.6(12) . .
C31 C30 C33 107.4(13) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37D C34 C35 85(3) . .
C37D C34 C36D 132(4) . .
C35 C34 C36D 83.6(18) . .
C37D C34 C36 112(4) . .
C35 C34 C36 111.4(16) . .
C36D C34 C36 35.6(17) . .
C37D C34 C37 18(3) . .
C35 C34 C37 102.7(19) . .
C36D C34 C37 132(2) . .
C36 C34 C37 102.8(18) . .
C37D C34 C141 114(3) . .
C35 C34 C141 113.4(14) . .
C36D C34 C141 113(2) . .
C36 C34 C141 117.6(16) . .
C37 C34 C141 107.2(18) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.4 . .
C34 C35 H35C 109.5 . .
C34 C36 H36A 109.4 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
C34 C36D H36D 109.4 . .
C34 C36D H36E 109.5 . .
C34 C36D H36F 109.5 . .
C34 C37D H37D 109.5 . .
C34 C37D H37E 109.4 . .
C34 C37D H37F 109.5 . .
C39D C38 C40 83(4) . .
C39D C38 C146 126(3) . .
C40 C38 C146 143(3) . .
C39D C38 C40D 80(3) . .
C40 C38 C40D 61(3) . .
C146 C38 C40D 99(3) . .
C39D C38 C41D 115(3) . .
C40 C38 C41D 43(2) . .
C146 C38 C41D 119(2) . .
C40D C38 C41D 95(3) . .
C39D C38 C41 15(4) . .
C40 C38 C41 94(3) . .
C146 C38 C41 112(3) . .
C40D C38 C41 76(3) . .
C41D C38 C41 129(3) . .
C39D C38 C39 72(3) . .
C40 C38 C39 103(2) . .
C146 C38 C39 107(2) . .
C40D C38 C39 149(3) . .
C41D C38 C39 85(2) . .
C41 C38 C39 80(2) . .
C38 C39 H39A 109.4 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
C38 C39D H39D 109.3 . .
C38 C39D H39E 109.4 . .
C38 C39D H39F 109.7 . .
C38 C40D H40D 110.1 . .
C38 C40D H40E 109.9 . .
C38 C40D H40F 110.0 . .
C38 C41D H41D 109.5 . .
C38 C41D H41E 109.4 . .
C38 C41D H41F 109.5 . .
C45 C42 C43D 119.5(16) . .
C45 C42 C44 117(2) . .
C43D C42 C44 52(2) . .
C45 C42 C151 117.8(12) . .
C43D C42 C151 114.1(15) . .
C44 C42 C151 120(2) . .
C45 C42 C44D 88.3(15) . .
C43D C42 C44D 106.6(19) . .
C44 C42 C44D 55(2) . .
C151 C42 C44D 104.9(15) . .
C45 C42 C43 94.9(16) . .
C43D C42 C43 38.9(16) . .
C44 C42 C43 89(3) . .
C151 C42 C43 108.6(17) . .
C44D C42 C43 140(2) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.4 . .
C42 C43 H43C 109.5 . .
C42 C44 H44A 109.4 . .
C42 C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
C42 C43D H43D 109.5 . .
C42 C43D H43E 109.4 . .
C42 C43D H43F 109.5 . .
C42 C44D H44D 109.5 . .
C42 C44D H44E 109.5 . .
C42 C44D H44F 109.5 . .
C48 N7 N8 106.2(8) . .
C48 N7 Fe1 136.1(8) . .
N8 N7 Fe1 117.7(7) . .
C46 N8 N7 110.5(9) . .
C46 N8 B4 130.0(10) . .
N7 N8 B4 119.4(9) . .
C47 C46 N8 106.8(10) . .
C47 C46 C199 131.9(12) . .
N8 C46 C199 121.3(12) . .
C46 C47 C48 107.7(10) . .
C46 C47 H47 126.2 . .
C48 C47 H47 126.2 . .
N7 C48 C47 108.7(10) . .
N7 C48 C198 124.2(10) . .
C47 C48 C198 127.1(11) . .
C51 N9 N10 107.0(7) . .
C51 N9 Fe1 135.8(7) . .
N10 N9 Fe1 116.8(6) . .
C49 N10 N9 107.7(8) . .
C49 N10 B4 133.0(9) . .
N9 N10 B4 118.8(8) . .
C50 C49 N10 108.8(10) . .
C50 C49 C202 129.5(12) . .
N10 C49 C202 121.6(11) . .
C49 C50 C51 108.6(11) . .
C49 C50 H50 125.7 . .
C51 C50 H50 125.7 . .
N9 C51 C50 107.7(9) . .
N9 C51 C201 125.2(10) . .
C50 C51 C201 127.0(11) . .
N12 N11 C54 105.5(9) . .
N12 N11 Fe1 120.1(8) . .
C54 N11 Fe1 134.1(8) . .
N11 N12 C52 110.5(10) . .
N11 N12 B4 118.3(10) . .
C52 N12 B4 131.1(11) . .
C53 C52 N12 106.7(11) . .
C53 C52 C215 132.3(14) . .
N12 C52 C215 121.0(13) . .
C52 C53 C54 112.7(12) . .
C52 C53 H53 123.7 . .
C54 C53 H53 123.7 . .
C53 C54 C214 131.8(12) . .
C53 C54 N11 104.5(11) . .
C214 C54 N11 123.5(11) . .
C57 C55 C56 85(4) . .
C57 C55 C161 133(3) . .
C56 C55 C161 115(3) . .
C57 C55 C56D 104(3) . .
C56 C55 C56D 41(3) . .
C161 C55 C56D 119.2(19) . .
C57 C55 C57D 63(3) . .
C56 C55 C57D 49(4) . .
C161 C55 C57D 97(3) . .
C56D C55 C57D 90(3) . .
C57 C55 C58D 42(2) . .
C56 C55 C58D 126(4) . .
C161 C55 C58D 110.0(19) . .
C56D C55 C58D 128(2) . .
C57D C55 C58D 98(3) . .
C57 C55 C58 107(3) . .
C56 C55 C58 107(4) . .
C161 C55 C58 105.7(19) . .
C56D C55 C58 66.9(18) . .
C57D C55 C58 153(3) . .
C58D C55 C58 86.3(19) . .
C55 C56 H56A 109.8 . .
C55 C56 H56B 109.7 . .
C55 C56 H56C 109.0 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
C55 C57 H57C 109.4 . .
C55 C58 H58A 109.4 . .
C55 C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
C55 C56D H56D 109.5 . .
C55 C56D H56E 109.4 . .
C55 C56D H56F 109.5 . .
C55 C57D H57D 110.4 . .
C55 C57D H57E 110.0 . .
C55 C57D H57F 110.5 . .
C55 C58D H58D 109.4 . .
C55 C58D H58E 109.4 . .
C55 C58D H58F 109.5 . .
C60 C59 C61 121.1(17) . .
C60 C59 C60D 56(2) . .
C61 C59 C60D 114(2) . .
C60 C59 C156 112.1(16) . .
C61 C59 C156 115.1(12) . .
C60D C59 C156 125(2) . .
C60 C59 C62 108(2) . .
C61 C59 C62 91.3(14) . .
C60D C59 C62 52(2) . .
C156 C59 C62 105.4(14) . .
C60 C59 C62D 40.2(16) . .
C61 C59 C62D 93.1(16) . .
C60D C59 C62D 92(3) . .
C156 C59 C62D 106.2(15) . .
C62 C59 C62D 142.5(19) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.4 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.4 . .
C59 C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
C59 C60D H60D 109.4 . .
C59 C60D H60E 109.5 . .
H60D C60D H60E 109.5 . .
C59 C60D H60F 109.5 . .
H60D C60D H60F 109.5 . .
H60E C60D H60F 109.5 . .
C59 C62D H62D 109.5 . .
C59 C62D H62E 109.4 . .
C59 C62D H62F 109.5 . .
C66 C63 C166 121.2(14) . .
C66 C63 C65 107.7(15) . .
C166 C63 C65 108.0(13) . .
C66 C63 C64 107.6(13) . .
C166 C63 C64 107.2(13) . .
C65 C63 C64 103.8(14) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
C69 N13 N14 104.1(5) . .
C69 N13 Fe4 136.4(5) . .
N14 N13 Fe4 119.39(16) . .
C67 N14 N13 112.06(7) . .
C67 N14 B5 131.3(5) . .
N13 N14 B5 116.5(5) . .
C68 C67 N14 105.80(10) . .
C68 C67 C192 131.8(6) . .
N14 C67 C192 122.3(6) . .
C67 C68 C69 109.1(5) . .
C67 C68 H68 125.5 . .
C69 C68 H68 125.4 . .
N13 C69 C68 108.9(8) . .
N13 C69 C184 123.9(9) . .
C68 C69 C184 127.2(9) . .
C72 N15 N16 110.2(11) . .
C72 N15 B5 133.4(12) . .
N16 N15 B5 116.4(10) . .
N15 N16 C70 103.9(9) . .
N15 N16 Fe4 121.8(8) . .
C70 N16 Fe4 134.0(8) . .
C71 C70 N16 110.3(12) . .
C71 C70 C188 124.4(15) . .
N16 C70 C188 125.2(12) . .
C72 C71 C70 105.7(14) . .
C72 C71 H71 127.2 . .
C70 C71 H71 127.2 . .
N15 C72 C71 109.9(12) . .
N15 C72 C191 121.1(15) . .
C71 C72 C191 128.9(15) . .
C75 C73 C76 112.7(16) . .
C75 C73 C96 113.9(17) . .
C76 C73 C96 115.1(11) . .
C75 C73 C74 108.5(17) . .
C76 C73 C74 96.0(12) . .
C96 C73 C74 108.9(12) . .
C75 C73 C74D 46(2) . .
C76 C73 C74D 120(2) . .
C96 C73 C74D 125(2) . .
C74 C73 C74D 63(2) . .
C75 C73 C75D 28.4(18) . .
C76 C73 C75D 96.6(15) . .
C96 C73 C75D 103.7(14) . .
C74 C73 C75D 135.5(16) . .
C74D C73 C75D 74(3) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.4 . .
C73 C75 H75C 109.5 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.4 . .
C73 C76 H76C 109.5 . .
C73 C75D H75D 109.5 . .
C73 C75D H75E 109.5 . .
C73 C75D H75F 109.5 . .
C73 C74D H74D 109.5 . .
C73 C74D H74E 109.5 . .
H74D C74D H74E 109.5 . .
C73 C74D H74F 109.5 . .
H74D C74D H74F 109.5 . .
H74E C74D H74F 109.5 . .
C80 C77 C78 115(3) . .
C80 C77 C79 95(2) . .
C78 C77 C79 87(3) . .
C80 C77 C101 122.3(16) . .
C78 C77 C101 117(3) . .
C79 C77 C101 111(2) . .
C80 C77 C78D 114.4(17) . .
C78 C77 C78D 20(3) . .
C79 C77 C78D 107(2) . .
C101 C77 C78D 105.8(14) . .
C80 C77 C79D 111.9(16) . .
C78 C77 C79D 82(3) . .
C79 C77 C79D 16.9(19) . .
C101 C77 C79D 98.6(12) . .
C78D C77 C79D 100.6(14) . .
C77 C78 H78A 109.4 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
C77 C79 H79C 109.4 . .
C77 C80 H80A 109.4 . .
C77 C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
C77 C78D H78D 109.5 . .
C77 C78D H78E 109.5 . .
C77 C78D H78F 109.5 . .
C77 C79D H79D 109.5 . .
C77 C79D H79E 109.5 . .
H79D C79D H79E 109.5 . .
C77 C79D H79F 109.5 . .
H79D C79D H79F 109.5 . .
H79E C79D H79F 109.5 . .
C84D C81 C83 54(3) . .
C84D C81 C111 132(3) . .
C83 C81 C111 98(3) . .
C84D C81 C82 97(3) . .
C83 C81 C82 82(4) . .
C111 C81 C82 118(2) . .
C84D C81 C84 50(3) . .
C83 C81 C84 99(3) . .
C111 C81 C84 112.3(19) . .
C82 C81 C84 129(2) . .
C84D C81 C82D 113(3) . .
C83 C81 C82D 149(4) . .
C111 C81 C82D 109(2) . .
C82 C81 C82D 72(2) . .
C84 C81 C82D 85.0(19) . .
C84D C81 C83D 70(4) . .
C83 C81 C83D 45(5) . .
C111 C81 C83D 119(4) . .
C82 C81 C83D 38(4) . .
C84 C81 C83D 118(4) . .
C82D C81 C83D 107(4) . .
C81 C82D H82A 109.4 . .
C81 C82D H82B 109.5 . .
C81 C82D H82C 109.5 . .
C81 C83 H83A 112.4 . .
C81 C83 H83B 111.8 . .
C81 C83 H83C 112.2 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.4 . .
C81 C84 H84C 109.5 . .
C81 C84D H82D 109.5 . .
C81 C84D H82E 109.7 . .
C81 C84D H82F 109.3 . .
C81 C83D H83D 108.9 . .
C81 C83D H83E 110.3 . .
H83D C83D H83E 109.5 . .
C81 C83D H83F 109.2 . .
H83D C83D H83F 109.5 . .
H83E C83D H83F 109.5 . .
C81 C82 H84D 109.5 . .
C81 C82 H84E 109.5 . .
C81 C82 H84F 109.5 . .
C87 N17 N18 106.7(8) . .
C87 N17 Fe2 135.9(7) . .
N18 N17 Fe2 117.4(7) . .
C85 N18 N17 110.1(9) . .
C85 N18 B1 130.1(10) . .
N17 N18 B1 119.8(9) . .
C86 C85 N18 107.3(10) . .
C86 C85 C180 131.4(11) . .
N18 C85 C180 120.9(12) . .
C85 C86 C87 108.5(10) . .
C85 C86 H86 125.8 . .
C87 C86 H86 125.8 . .
N17 C87 C86 107.2(10) . .
N17 C87 C178 123.8(10) . .
C86 C87 C178 128.9(11) . .
C90 N19 N20 105.4(8) . .
C90 N19 Fe2 135.5(7) . .
N20 N19 Fe2 118.9(7) . .
C88 N20 N19 109.4(9) . .
C88 N20 B1 133.5(10) . .
N19 N20 B1 117.1(9) . .
C89 C88 N20 108.6(11) . .
C89 C88 C181 130.3(13) . .
N20 C88 C181 121.1(12) . .
C88 C89 C90 107.1(12) . .
C88 C89 H89 126.4 . .
C90 C89 H89 126.5 . .
N19 C90 C89 109.5(9) . .
N19 C90 C175 125.0(9) . .
C89 C90 C175 125.5(11) . .
C93 N21 N22 103.6(8) . .
C93 N21 Fe2 134.6(8) . .
N22 N21 Fe2 121.4(7) . .
C91 N22 N21 110.2(10) . .
C91 N22 B1 133.2(11) . .
N21 N22 B1 116.5(9) . .
N22 C91 C92 109.3(11) . .
N22 C91 C179 122.3(14) . .
C92 C91 C179 128.3(14) . .
C91 C92 C93 105.3(12) . .
C91 C92 H92 127.4 . .
C93 C92 H92 127.4 . .
N21 C93 C92 111.5(11) . .
N21 C93 C213 124.3(10) . .
C92 C93 C213 124.2(13) . .
C98 N23 C94 119.2(8) . .
C98 N23 Co2 114.9(6) . .
C94 N23 Co2 125.4(6) . .
N23 C94 C95 119.8(8) . .
N23 C94 H94 120.1 . .
C95 C94 H94 120.1 . .
C96 C95 C94 122.9(9) . .
C96 C95 H95 118.5 . .
C94 C95 H95 118.5 . .
C95 C96 C97 114.5(9) . .
C95 C96 C73 121.7(10) . .
C97 C96 C73 123.7(11) . .
C98 C97 C96 122.1(10) . .
C98 C97 H97 119.0 . .
C96 C97 H97 118.9 . .
N23 C98 C97 121.3(9) . .
N23 C98 C109 115.7(9) . .
C97 C98 C109 122.9(10) . .
C99 N24 C103 117.7(10) . .
C99 N24 Co2 125.1(8) . .
C103 N24 Co2 117.2(7) . .
N24 C99 C100 123.7(12) . .
N24 C99 H99 118.2 . .
C100 C99 H99 118.2 . .
C101 C100 C99 118.5(13) . .
C101 C100 H100 120.7 . .
C99 C100 H100 120.7 . .
C100 C101 C102 119.2(12) . .
C100 C101 C77 125.4(14) . .
C102 C101 C77 115.2(13) . .
C103 C102 C101 117.3(12) . .
C103 C102 H102 121.4 . .
C101 C102 H102 121.4 . .
N24 C103 C102 123.5(11) . .
N24 C103 C108 113.0(9) . .
C102 C103 C108 123.5(11) . .
C104 N25 C108 119.6(10) . .
C104 N25 Co2 125.5(8) . .
C108 N25 Co2 114.6(7) . .
N25 C104 C105 120.9(11) . .
N25 C104 H104 119.6 . .
C105 C104 H104 119.5 . .
C106 C105 C104 119.1(11) . .
C106 C105 H105 120.4 . .
C104 C105 H105 120.5 . .
C107 C106 C105 119.5(11) . .
C107 C106 C1 121.2(12) . .
C105 C106 C1 119.0(12) . .
C106 C107 C108 121.5(10) . .
C106 C107 H107 119.3 . .
C108 C107 H107 119.3 . .
C107 C108 N25 119.3(10) . .
C107 C108 C103 126.4(11) . .
N25 C108 C103 114.2(10) . .
C113 N26 C109 117.5(9) . .
C113 N26 Co2 127.0(7) . .
C109 N26 Co2 115.3(7) . .
N26 C109 C110 123.3(10) . .
N26 C109 C98 113.7(9) . .
C110 C109 C98 122.9(10) . .
C109 C110 C111 120.0(11) . .
C109 C110 H110 120.0 . .
C111 C110 H110 120.0 . .
C112 C111 C81 126.5(14) . .
C112 C111 C110 112.0(12) . .
C81 C111 C110 121.2(13) . .
C113 C112 C111 124.5(12) . .
C113 C112 H112 117.8 . .
C111 C112 H112 117.8 . .
C112 C113 N26 122.4(11) . .
C112 C113 H113 118.8 . .
N26 C113 H113 118.8 . .
C118 N27 C114 116.9(10) . .
C118 N27 Co3 125.0(8) . .
C114 N27 Co3 117.9(7) . .
N27 C114 C115 122.5(10) . .
N27 C114 C119 112.9(10) . .
C115 C114 C119 124.5(11) . .
C114 C115 C116 121.1(12) . .
C114 C115 H115 119.5 . .
C116 C115 H115 119.5 . .
C117 C116 C115 115.4(12) . .
C117 C116 C221 121.0(13) . .
C115 C116 C221 123.4(13) . .
C116 C117 C118 120.8(12) . .
C116 C117 H117 119.6 . .
C118 C117 H117 119.6 . .
N27 C118 C117 123.0(12) . .
N27 C118 H118 118.5 . .
C117 C118 H118 118.5 . .
C123 N28 C119 117.0(10) . .
C123 N28 Co3 125.3(8) . .
C119 N28 Co3 116.5(8) . .
N28 C119 C120 121.9(10) . .
N28 C119 C114 114.2(10) . .
C120 C119 C114 123.8(10) . .
C121 C120 C119 120.2(10) . .
C121 C120 H120 119.9 . .
C119 C120 H120 119.9 . .
C120 C121 C122 118.0(11) . .
C120 C121 C9 125.2(12) . .
C122 C121 C9 116.5(13) . .
C123 C122 C121 118.1(11) . .
C123 C122 H122 121.0 . .
C121 C122 H122 121.0 . .
N28 C123 C122 124.7(12) . .
N28 C123 H123 117.6 . .
C122 C123 H123 117.6 . .
C124 N29 C128 119.1(8) . .
C124 N29 Co3 115.9(7) . .
C128 N29 Co3 124.5(7) . .
N29 C124 C125 120.8(11) . .
N29 C124 C129 115.6(10) . .
C125 C124 C129 123.6(11) . .
C124 C125 C126 122.7(11) . .
C124 C125 H125 118.7 . .
C126 C125 H125 118.7 . .
C127 C126 C125 115.6(10) . .
C127 C126 C13 121.2(11) . .
C125 C126 C13 123.2(12) . .
C128 C127 C126 119.9(10) . .
C128 C127 H127 120.0 . .
C126 C127 H127 120.0 . .
N29 C128 C127 121.8(9) . .
N29 C128 H128 119.1 . .
C127 C128 H128 119.1 . .
C129 N30 C133 117.1(10) . .
C129 N30 Co3 116.1(8) . .
C133 N30 Co3 126.6(8) . .
N30 C129 C130 123.5(11) . .
N30 C129 C124 114.9(10) . .
C130 C129 C124 121.5(11) . .
C131 C130 C129 120.1(13) . .
C131 C130 H130 120.0 . .
C129 C130 H130 120.0 . .
C130 C131 C132 116.6(13) . .
C130 C131 C17 123.9(16) . .
C132 C131 C17 119.5(14) . .
C133 C132 C131 120.0(12) . .
C133 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
C132 C133 N30 122.6(11) . .
C132 C133 H133 118.7 . .
N30 C133 H133 118.7 . .
C134 N31 C138 118.5(9) . .
C134 N31 Co1 123.3(8) . .
C138 N31 Co1 118.0(7) . .
N31 C134 C135 121.1(11) . .
N31 C134 H134 119.5 . .
C135 C134 H134 119.5 . .
C136 C135 C134 122.1(11) . .
C136 C135 H135 118.9 . .
C134 C135 H135 119.0 . .
C135 C136 C137 114.4(11) . .
C135 C136 C30 124.7(13) . .
C137 C136 C30 120.8(12) . .
C138 C137 C136 121.3(12) . .
C138 C137 H137 119.4 . .
C136 C137 H137 119.4 . .
N31 C138 C137 122.5(11) . .
N31 C138 C139 113.8(9) . .
C137 C138 C139 123.7(11) . .
C143 N32 C139 117.6(10) . .
C143 N32 Co1 125.1(8) . .
C139 N32 Co1 116.3(7) . .
N32 C139 C140 120.3(10) . .
N32 C139 C138 114.0(10) . .
C140 C139 C138 125.7(10) . .
C141 C140 C139 123.5(10) . .
C141 C140 H140 118.2 . .
C139 C140 H140 118.2 . .
C140 C141 C142 114.7(11) . .
C140 C141 C34 125.1(10) . .
C142 C141 C34 120.0(11) . .
C143 C142 C141 121.3(12) . .
C143 C142 H142 119.3 . .
C141 C142 H142 119.3 . .
N32 C143 C142 122.6(11) . .
N32 C143 H143 118.7 . .
C142 C143 H143 118.7 . .
C148 N33 C144 117.0(9) . .
C148 N33 Co1 116.6(7) . .
C144 N33 Co1 126.3(8) . .
C145 C144 N33 122.7(11) . .
C145 C144 H144 118.6 . .
N33 C144 H144 118.6 . .
C144 C145 C146 122.3(12) . .
C144 C145 H145 118.9 . .
C146 C145 H145 118.9 . .
C38 C146 C145 121.2(15) . .
C38 C146 C147 125.5(16) . .
C145 C146 C147 112.4(12) . .
C148 C147 C146 122.4(13) . .
C148 C147 H147 118.8 . .
C146 C147 H147 118.8 . .
N33 C148 C147 122.6(11) . .
N33 C148 C149 114.3(9) . .
C147 C148 C149 123.1(11) . .
C149 N34 C153 119.2(8) . .
C149 N34 Co1 116.0(7) . .
C153 N34 Co1 124.3(6) . .
N34 C149 C150 121.2(10) . .
N34 C149 C148 116.1(9) . .
C150 C149 C148 122.7(10) . .
C149 C150 C151 122.2(10) . .
C149 C150 H150 118.9 . .
C151 C150 H150 118.9 . .
C152 C151 C150 115.3(10) . .
C152 C151 C42 122.2(11) . .
C150 C151 C42 122.3(11) . .
C151 C152 C153 121.1(10) . .
C151 C152 H152 119.5 . .
C153 C152 H152 119.5 . .
N34 C153 C152 120.9(9) . .
N34 C153 H153 119.6 . .
C152 C153 H153 119.6 . .
C158 N35 C154 119.4(8) . .
C158 N35 Co4 115.1(6) . .
C154 N35 Co4 125.1(6) . .
N35 C154 C155 120.8(9) . .
N35 C154 H154 119.6 . .
C155 C154 H154 119.6 . .
C154 C155 C156 122.1(10) . .
C154 C155 H155 119.0 . .
C156 C155 H155 119.0 . .
C155 C156 C157 115.0(10) . .
C155 C156 C59 122.3(10) . .
C157 C156 C59 122.6(11) . .
C158 C157 C156 121.9(10) . .
C158 C157 H157 119.0 . .
C156 C157 H157 119.0 . .
N35 C158 C157 120.8(10) . .
N35 C158 C159 115.8(9) . .
C157 C158 C159 123.3(10) . .
C159 N36 C163 115.9(9) . .
C159 N36 Co4 116.1(7) . .
C163 N36 Co4 127.9(8) . .
N36 C159 C160 124.5(10) . .
N36 C159 C158 112.7(9) . .
C160 C159 C158 122.8(11) . .
C159 C160 C161 118.9(12) . .
C159 C160 H160 120.5 . .
C161 C160 H160 120.6 . .
C162 C161 C160 115.7(12) . .
C162 C161 C55 122.7(14) . .
C160 C161 C55 121.5(14) . .
C163 C162 C161 121.4(12) . .
C163 C162 H162 119.3 . .
C161 C162 H162 119.3 . .
C162 C163 N36 123.5(11) . .
C162 C163 H163 118.2 . .
N36 C163 H163 118.3 . .
C164 N37 C168 116.0(10) . .
C164 N37 Co4 126.8(9) . .
C168 N37 Co4 117.2(7) . .
N37 C164 C165 125.5(13) . .
N37 C164 H164 117.2 . .
C165 C164 H164 117.2 . .
C166 C165 C164 118.0(13) . .
C166 C165 H165 121.0 . .
C164 C165 H165 121.0 . .
C165 C166 C167 118.2(13) . .
C165 C166 C63 123.7(14) . .
C167 C166 C63 118.1(14) . .
C168 C167 C166 119.2(12) . .
C168 C167 H167 120.4 . .
C166 C167 H167 120.4 . .
N37 C168 C167 122.9(11) . .
N37 C168 C169 113.1(10) . .
C167 C168 C169 124.0(11) . .
C173 N38 C169 118.1(10) . .
C173 N38 Co4 126.0(8) . .
C169 N38 Co4 115.4(8) . .
C170 C169 N38 120.0(11) . .
C170 C169 C168 126.8(11) . .
N38 C169 C168 113.1(11) . .
C169 C170 C171 122.9(11) . .
C169 C170 H170 118.6 . .
C171 C170 H170 118.6 . .
C170 C171 C172 116.0(11) . .
C170 C171 C185 120.8(11) . .
C172 C171 C185 123.0(11) . .
C171 C172 C173 121.1(11) . .
C171 C172 H172 119.4 . .
C173 C172 H172 119.4 . .
N38 C173 C172 121.8(11) . .
N38 C173 H173 119.1 . .
C172 C173 H173 119.1 . .
C187 N39 N40 106.7(8) . .
C187 N39 Fe4 136.9(8) . .
N40 N39 Fe4 116.4(7) . .
C183 N40 N39 108.6(10) . .
C183 N40 B5 131.7(10) . .
N39 N40 B5 119.7(9) . .
C205 N41 Co3 166.7(9) . .
C182 N42 Co4 166.2(9) . .
C197 N44 Co4 172.2(8) . .
C216 N45 Co1 164.9(8) . .
C203 N46 Co1 169.1(8) . .
C174 N47 Co2 166.1(9) . .
N46 Co1 N45 96.2(3) . .
N46 Co1 N31 92.7(3) . .
N45 Co1 N31 93.9(3) . .
N46 Co1 N34 93.5(3) . .
N45 Co1 N34 89.5(3) . .
N31 Co1 N34 172.5(3) . .
N46 Co1 N32 93.0(3) . .
N45 Co1 N32 166.7(3) . .
N31 Co1 N32 76.0(3) . .
N34 Co1 N32 99.5(3) . .
N46 Co1 N33 169.0(3) . .
N45 Co1 N33 87.7(3) . .
N31 Co1 N33 97.2(3) . .
N34 Co1 N33 76.2(3) . .
N32 Co1 N33 85.1(3) . .
N52 Co2 N47 95.3(3) . .
N52 Co2 N24 91.8(3) . .
N47 Co2 N24 93.3(3) . .
N52 Co2 N25 91.3(3) . .
N47 Co2 N25 170.7(3) . .
N24 Co2 N25 79.9(4) . .
N52 Co2 N23 92.7(3) . .
N47 Co2 N23 89.1(3) . .
N24 Co2 N23 174.7(3) . .
N25 Co2 N23 97.2(3) . .
N52 Co2 N26 171.2(3) . .
N47 Co2 N26 88.7(3) . .
N24 Co2 N26 95.7(3) . .
N25 Co2 N26 85.7(3) . .
N23 Co2 N26 79.5(3) . .
N51 Co3 N41 96.6(3) . .
N51 Co3 N27 93.1(3) . .
N41 Co3 N27 93.7(4) . .
N51 Co3 N28 93.0(3) . .
N41 Co3 N28 166.7(4) . .
N27 Co3 N28 76.5(4) . .
N51 Co3 N29 93.4(3) . .
N41 Co3 N29 89.4(3) . .
N27 Co3 N29 172.4(3) . .
N28 Co3 N29 99.2(3) . .
N51 Co3 N30 169.4(3) . .
N41 Co3 N30 86.8(3) . .
N27 Co3 N30 96.7(3) . .
N28 Co3 N30 85.3(3) . .
N29 Co3 N30 76.6(3) . .
N44 Co4 N42 95.2(3) . .
N44 Co4 N37 91.8(3) . .
N42 Co4 N37 93.1(4) . .
N44 Co4 N38 91.1(3) . .
N42 Co4 N38 170.9(3) . .
N37 Co4 N38 80.0(4) . .
N44 Co4 N36 172.0(4) . .
N42 Co4 N36 87.9(3) . .
N37 Co4 N36 95.3(3) . .
N38 Co4 N36 86.7(3) . .
N44 Co4 N35 93.3(3) . .
N42 Co4 N35 89.2(3) . .
N37 Co4 N35 174.1(3) . .
N38 Co4 N35 97.0(3) . .
N36 Co4 N35 79.4(3) . .
C216 Fe1 C203 85.3(4) 7_666 .
C216 Fe1 C200 88.6(4) 7_666 .
C203 Fe1 C200 86.2(4) . .
C216 Fe1 N11 92.0(4) 7_666 .
C203 Fe1 N11 176.2(4) . .
C200 Fe1 N11 90.9(4) . .
C216 Fe1 N7 177.4(4) 7_666 .
C203 Fe1 N7 93.5(4) . .
C200 Fe1 N7 93.7(4) . .
N11 Fe1 N7 89.3(4) . .
C216 Fe1 N9 90.3(4) 7_666 .
C203 Fe1 N9 92.3(3) . .
C200 Fe1 N9 178.2(4) . .
N11 Fe1 N9 90.5(4) . .
N7 Fe1 N9 87.5(3) . .
C177 Fe2 C174 86.6(4) 5_566 .
C177 Fe2 C176 87.3(4) 5_566 .
C174 Fe2 C176 89.2(4) . .
C177 Fe2 N21 176.1(4) 5_566 .
C174 Fe2 N21 91.4(4) . .
C176 Fe2 N21 89.4(4) . .
C177 Fe2 N19 94.0(3) 5_566 .
C174 Fe2 N19 91.2(4) . .
C176 Fe2 N19 178.6(4) . .
N21 Fe2 N19 89.3(3) . .
C177 Fe2 N17 94.1(4) 5_566 .
C174 Fe2 N17 178.2(4) . .
C176 Fe2 N17 92.5(4) . .
N21 Fe2 N17 88.0(3) . .
N19 Fe2 N17 87.1(3) . .
C182 Fe4 C197 87.1(4) . 7_566
C182 Fe4 C196 88.2(4) . .
C197 Fe4 C196 87.1(4) 7_566 .
C182 Fe4 N16 91.5(4) . .
C197 Fe4 N16 176.2(4) 7_566 .
C196 Fe4 N16 89.4(4) . .
C182 Fe4 N13 92.0(3) . .
C197 Fe4 N13 93.8(3) 7_566 .
C196 Fe4 N13 179.1(4) . .
N16 Fe4 N13 89.7(3) . .
C182 Fe4 N39 178.9(4) . .
C197 Fe4 N39 94.0(4) 7_566 .
C196 Fe4 N39 92.2(4) . .
N16 Fe4 N39 87.5(4) . .
N13 Fe4 N39 87.5(3) . .
C212 Fe3 C205 85.2(4) 5 .
C212 Fe3 C204 86.8(4) 5 .
C205 Fe3 C204 88.3(5) . .
C212 Fe3 N2 176.6(4) 5 .
C205 Fe3 N2 92.4(4) . .
C204 Fe3 N2 90.8(4) . .
C212 Fe3 N3 93.9(4) 5 .
C205 Fe3 N3 177.9(4) . .
C204 Fe3 N3 93.6(4) . .
N2 Fe3 N3 88.6(4) . .
C212 Fe3 N5 92.2(4) 5 .
C205 Fe3 N5 90.7(4) . .
C204 Fe3 N5 178.7(4) . .
N2 Fe3 N5 90.2(4) . .
N3 Fe3 N5 87.4(4) . .
N47 C174 Fe2 177.1(10) . .
C90 C175 H17A 109.5 . .
C90 C175 H17B 109.5 . .
H17A C175 H17B 109.5 . .
C90 C175 H17C 109.5 . .
H17A C175 H17C 109.5 . .
H17B C175 H17C 109.5 . .
N48 C176 Fe2 173.8(11) . .
N52 C177 Fe2 171.4(8) . 5_566
C87 C178 H17D 109.5 . .
C87 C178 H17E 109.5 . .
H17D C178 H17E 109.5 . .
C87 C178 H17F 109.5 . .
H17D C178 H17F 109.5 . .
H17E C178 H17F 109.5 . .
C91 C179 H17G 109.5 . .
C91 C179 H17H 109.5 . .
H17G C179 H17H 109.5 . .
C91 C179 H17I 109.5 . .
H17G C179 H17I 109.5 . .
H17H C179 H17I 109.5 . .
C85 C180 H2EE 109.5 . .
C85 C180 H4DD 109.5 . .
H2EE C180 H4DD 109.5 . .
C85 C180 H6D 109.5 . .
H2EE C180 H6D 109.5 . .
H4DD C180 H6D 109.5 . .
C88 C181 H18G 109.5 . .
C88 C181 H18H 109.5 . .
H18G C181 H18H 109.5 . .
C88 C181 H18I 109.5 . .
H18G C181 H18I 109.5 . .
H18H C181 H18I 109.5 . .
N22 B1 N18 109.0(10) . .
N22 B1 N20 109.5(9) . .
N18 B1 N20 106.0(10) . .
N22 B1 H1DE 110.7 . .
N18 B1 H1DE 110.7 . .
N20 B1 H1DE 110.7 . .
N42 C182 Fe4 176.4(9) . .
C186 C183 N40 107.8(11) . .
C186 C183 C190 132.9(12) . .
N40 C183 C190 119.0(12) . .
C69 C184 H18J 109.5 . .
C69 C184 H18K 109.5 . .
H18J C184 H18K 109.5 . .
C69 C184 H18L 109.4 . .
H18J C184 H18L 109.5 . .
H18K C184 H18L 109.5 . .
C195 C185 C194 104.0(15) . .
C195 C185 C193 104.6(14) . .
C194 C185 C193 122.2(15) . .
C195 C185 C171 111.3(15) . .
C194 C185 C171 109.0(12) . .
C193 C185 C171 105.5(12) . .
C183 C186 C187 109.3(11) . .
C183 C186 H186 125.3 . .
C187 C186 H186 125.3 . .
N39 C187 C186 107.4(10) . .
N39 C187 C189 122.6(11) . .
C186 C187 C189 130.0(12) . .
C70 C188 H18M 109.5 . .
C70 C188 H18N 109.5 . .
H18M C188 H18N 109.5 . .
C70 C188 H18O 109.5 . .
H18M C188 H18O 109.5 . .
H18N C188 H18O 109.5 . .
C187 C189 H18P 109.5 . .
C187 C189 H18Q 109.5 . .
H18P C189 H18Q 109.5 . .
C187 C189 H18R 109.5 . .
H18P C189 H18R 109.5 . .
H18Q C189 H18R 109.5 . .
C183 C190 H19M 109.5 . .
C183 C190 H1UU 109.5 . .
H19M C190 H1UU 109.5 . .
C183 C190 H19O 109.5 . .
H19M C190 H19O 109.5 . .
H1UU C190 H19O 109.5 . .
C72 C191 H19P 109.5 . .
C72 C191 H19Q 109.5 . .
H19P C191 H19Q 109.5 . .
C72 C191 H19R 109.5 . .
H19P C191 H19R 109.5 . .
H19Q C191 H19R 109.5 . .
C67 C192 H19S 109.4 . .
C67 C192 H19T 109.5 . .
H19S C192 H19T 109.5 . .
C67 C192 H19U 109.5 . .
H19S C192 H19U 109.5 . .
H19T C192 H19U 109.5 . .
N43 C196 Fe4 175.3(11) . .
N44 C197 Fe4 171.8(9) . 7_566
C48 C198 H19N 109.5 . .
C48 C198 H19V 109.5 . .
H19N C198 H19V 109.5 . .
C48 C198 H19W 109.5 . .
H19N C198 H19W 109.5 . .
H19V C198 H19W 109.5 . .
C46 C199 H4PO 109.5 . .
C46 C199 H19 109.5 . .
H4PO C199 H19 109.5 . .
C46 C199 H2UU 109.5 . .
H4PO C199 H2UU 109.5 . .
H19 C199 H2UU 109.5 . .
N49 C200 Fe1 176.5(11) . .
C51 C201 H8DS 109.5 . .
C51 C201 H10S 109.5 . .
H8DS C201 H10S 109.5 . .
C51 C201 H12D 109.5 . .
H8DS C201 H12D 109.5 . .
H10S C201 H12D 109.5 . .
C49 C202 H20G 109.5 . .
C49 C202 H20H 109.5 . .
H20G C202 H20H 109.5 . .
C49 C202 H20I 109.5 . .
H20G C202 H20I 109.5 . .
H20H C202 H20I 109.5 . .
N46 C203 Fe1 173.1(8) . .
N50 C204 Fe3 177.0(12) . .
N41 C205 Fe3 178.6(10) . .
C21 C206 H20J 109.5 . .
C21 C206 H20K 109.5 . .
H20J C206 H20K 109.5 . .
C21 C206 H20L 109.5 . .
H20J C206 H20L 109.5 . .
H20K C206 H20L 109.5 . .
C26 C207 H20M 109.5 . .
C26 C207 H20N 109.5 . .
H20M C207 H20N 109.5 . .
C26 C207 H20O 109.5 . .
H20M C207 H20O 109.5 . .
H20N C207 H20O 109.5 . .
C24 C208 H20P 109.5 . .
C24 C208 H20Q 109.5 . .
H20P C208 H20Q 109.5 . .
C24 C208 H20R 109.5 . .
H20P C208 H20R 109.5 . .
H20Q C208 H20R 109.5 . .
C23 C209 H20S 109.5 . .
C23 C209 H20T 109.5 . .
H20S C209 H20T 109.5 . .
C23 C209 H20U 109.5 . .
H20S C209 H20U 109.5 . .
H20T C209 H20U 109.5 . .
C29 C210 H21A 109.5 . .
C29 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
C29 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
C27 C211 H21D 109.5 . .
C27 C211 H21E 109.5 . .
H21D C211 H21E 109.5 . .
C27 C211 H21F 109.5 . .
H21D C211 H21F 109.5 . .
H21E C211 H21F 109.5 . .
C212 N51 Co3 168.9(8) . .
N51 C212 Fe3 172.8(9) . 5
N1 B3 N4 109.5(12) . .
N1 B3 N6 110.3(11) . .
N4 B3 N6 103.8(11) . .
N1 B3 H1DD 111.0 . .
N4 B3 H1DD 111.0 . .
N6 B3 H1DD 111.0 . .
C93 C213 H21G 109.5 . .
C93 C213 H21H 109.5 . .
H21G C213 H21H 109.5 . .
C93 C213 H21I 109.5 . .
H21G C213 H21I 109.5 . .
H21H C213 H21I 109.5 . .
C177 N52 Co2 172.1(8) . .
C54 C214 H21J 109.5 . .
C54 C214 H21K 109.5 . .
H21J C214 H21K 109.5 . .
C54 C214 H21L 109.5 . .
H21J C214 H21L 109.5 . .
H21K C214 H21L 109.5 . .
N12 B4 N8 109.0(10) . .
N12 B4 N10 107.5(10) . .
N8 B4 N10 105.7(10) . .
N12 B4 H3FF 111.5 . .
N8 B4 H3FF 111.5 . .
N10 B4 H3FF 111.5 . .
C52 C215 H21M 109.5 . .
C52 C215 H21N 109.5 . .
H21M C215 H21N 109.5 . .
C52 C215 H21O 109.5 . .
H21M C215 H21O 109.5 . .
H21N C215 H21O 109.5 . .
N45 C216 Fe1 177.5(10) . 7_666
F6 P1 F3 177.0(8) . .
F6 P1 F4 97.1(9) . .
F3 P1 F4 85.5(9) . .
F6 P1 F2 90.0(9) . .
F3 P1 F2 91.3(8) . .
F4 P1 F2 93.1(9) . .
F6 P1 F1 84.5(8) . .
F3 P1 F1 92.8(9) . .
F4 P1 F1 176.6(6) . .
F2 P1 F1 90.0(8) . .
F6 P1 F5 89.0(8) . .
F3 P1 F5 89.7(9) . .
F4 P1 F5 85.8(9) . .
F2 P1 F5 178.4(7) . .
F1 P1 F5 91.2(9) . .
F14 P2 F14 179.2(13) 2_756 .
F14 P2 F13 89.8(8) 2_756 2_756
F14 P2 F13 89.6(8) . 2_756
F14 P2 F13 89.6(8) 2_756 .
F14 P2 F13 89.8(8) . .
F13 P2 F13 89.5(13) 2_756 .
F14 P2 F24 93.3(10) 2_756 .
F14 P2 F24 87.3(10) . .
F13 P2 F24 89.5(10) 2_756 .
F13 P2 F24 176.9(11) . .
F14 P2 F24 87.3(10) 2_756 2_756
F14 P2 F24 93.3(10) . 2_756
F13 P2 F24 176.9(11) 2_756 2_756
F13 P2 F24 89.5(10) . 2_756
F24 P2 F24 91.7(17) . 2_756
F23 P3 F23 85.1(18) . 2_556
F23 P3 F21 91.0(11) . .
F23 P3 F21 81.8(11) 2_556 .
F23 P3 F21 81.8(11) . 2_556
F23 P3 F21 91.0(11) 2_556 2_556
F21 P3 F21 170.4(14) . 2_556
F23 P3 F22 173.5(13) . 2_556
F23 P3 F22 89.4(10) 2_556 2_556
F21 P3 F22 91.6(8) . 2_556
F21 P3 F22 94.8(8) 2_556 2_556
F23 P3 F22 89.4(10) . .
F23 P3 F22 173.5(13) 2_556 .
F21 P3 F22 94.8(8) . .
F21 P3 F22 91.6(8) 2_556 .
F22 P3 F22 96.4(13) 2_556 .
F8 P4 F9 84.6(9) . .
F8 P4 F11 179.6(8) . .
F9 P4 F11 95.3(9) . .
F8 P4 F12 94.6(10) . .
F9 P4 F12 178.5(7) . .
F11 P4 F12 85.5(9) . .
F8 P4 F10 90.3(9) . .
F9 P4 F10 86.7(9) . .
F11 P4 F10 90.1(8) . .
F12 P4 F10 92.0(9) . .
F8 P4 F7 90.7(9) . .
F9 P4 F7 92.9(9) . .
F11 P4 F7 88.9(8) . .
F12 P4 F7 88.4(8) . .
F10 P4 F7 178.8(6) . .
F15 P5 F17 93.3(11) . .
F15 P5 F20 84.0(10) . .
F17 P5 F20 175.0(12) . .
F15 P5 F18 176.7(12) . .
F17 P5 F18 89.8(8) . .
F20 P5 F18 92.8(9) . .
F15 P5 F19 87.8(10) . .
F17 P5 F19 92.4(8) . .
F20 P5 F19 91.6(8) . .
F18 P5 F19 93.4(12) . .
F15 P5 F16 89.4(16) . .
F17 P5 F16 84.5(10) . .
F20 P5 F16 91.3(10) . .
F18 P5 F16 89.6(10) . .
F19 P5 F16 175.7(12) . .
N15 B5 N40 107.8(10) . .
N15 B5 N14 111.1(9) . .
N40 B5 N14 106.4(10) . .
N15 B5 H5 110.5 . .
N40 B5 H5 110.5 . .
N14 B5 H5 110.5 . .
C1S O1 H1 109.6 . .
C2S O2 H2 109.3 . .
C3S O3 H3 109.3 . .
C4S O4 H4 109.3 . .
O2 C2S H2S1 109.4 . .
O2 C2S H2S2 109.4 . .
H2S1 C2S H2S2 109.5 . .
O2 C2S H2S3 109.6 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O1 C1S H1S1 109.4 . .
O1 C1S H1S2 109.6 . .
H1S1 C1S H1S2 109.5 . .
O1 C1S H1S3 109.4 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O4 C4S H4S1 109.5 . .
O4 C4S H4S2 109.6 . .
H4S1 C4S H4S2 109.5 . .
O4 C4S H4S3 109.3 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O3 C3S H3S1 109.6 . .
O3 C3S H3S2 109.3 . .
H3S1 C3S H3S2 109.5 . .
O3 C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C193 C185 1.423(19) .
C193 H1YU 0.9600 .
C193 H3WQ 0.9600 .
C193 H5YU 0.9600 .
C195 C185 1.236(19) .
C195 H2YU 0.9600 .
C195 H4WQ 0.9600 .
C195 H6YU 0.9600 .
C194 C185 1.307(18) .
C194 H19J 0.9600 .
C194 H19K 0.9600 .
C194 H19L 0.9600 .
C1 C2D 1.11(5) .
C1 C4 1.27(2) .
C1 C3 1.45(3) .
C1 C2 1.48(3) .
C1 C3D 1.48(5) .
C1 C106 1.547(16) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C2D H2D1 0.9600 .
C2D H2D2 0.9600 .
C2D H2D3 0.9600 .
C3D H3D1 0.9600 .
C3D H3D2 0.9600 .
C3D H3D3 0.9600 .
C221 C7D 0.98(4) .
C221 C116 1.466(18) .
C221 C6 1.51(3) .
C221 C8 1.55(2) .
C221 C6D 1.60(4) .
C221 C7 1.61(3) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C6D H6D1 0.9601 .
C6D H6D2 0.9601 .
C6D H6D3 0.9601 .
C7D H7D1 0.9600 .
C7D H7D2 0.9600 .
C7D H7D3 0.9600 .
C9 C11 1.22(2) .
C9 C12 1.27(2) .
C9 C10 1.31(2) .
C9 C121 1.465(18) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C15D 1.37(3) .
C13 C14D 1.38(3) .
C13 C14 1.40(3) .
C13 C16 1.47(4) .
C13 C126 1.493(16) .
C13 C16D 1.71(4) .
C13 C15 1.73(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C14D H14D 0.9600 .
C14D H14E 0.9600 .
C14D H14F 0.9600 .
C15D H15D 0.9600 .
C15D H15E 0.9600 .
C15D H15F 0.9600 .
C16D H16D 0.9600 .
C16D H16E 0.9600 .
C16D H16F 0.9600 .
C17 C18 1.21(6) .
C17 C18D 1.43(3) .
C17 C131 1.46(2) .
C17 C19D 1.52(5) .
C17 C20D 1.51(3) .
C17 C20 1.59(6) .
C17 C19 1.63(4) .
C18 H18A 0.9733 .
C18 H18B 0.9731 .
C18 H18C 0.9748 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20D H20A 0.9600 .
C20D H20B 0.9600 .
C20D H20C 0.9600 .
C18D H18D 0.9600 .
C18D H18E 0.9600 .
C18D H18F 0.9600 .
C19D H19D 0.9600 .
C19D H19E 0.9600 .
C19D H19F 0.9600 .
C20 H20D 0.9600 .
C20 H20E 0.9600 .
C20 H20F 0.9600 .
N1 N2 1.348(11) .
N1 C23 1.399(15) .
N1 B3 1.480(18) .
N2 C21 1.457(15) .
N2 Fe3 1.984(9) .
C21 C22 1.355(16) .
C21 C206 1.421(16) .
C22 C23 1.286(17) .
C22 H22 0.9300 .
C23 C209 1.510(17) .
N3 C26 1.378(13) .
N3 N4 1.381(11) .
N3 Fe3 1.995(9) .
N4 C24 1.366(13) .
N4 B3 1.553(17) .
C24 C25 1.358(15) .
C24 C208 1.490(14) .
C25 C26 1.402(14) .
C25 H25 0.9300 .
C26 C207 1.466(14) .
N5 C29 1.355(13) .
N5 N6 1.411(10) .
N5 Fe3 1.998(8) .
N6 C27 1.367(14) .
N6 B3 1.586(17) .
C27 C28 1.321(16) .
C27 C211 1.530(17) .
C28 C29 1.411(15) .
C28 H28 0.9300 .
C29 C210 1.508(14) .
C30 C32 1.333(18) .
C30 C136 1.473(16) .
C30 C31 1.50(2) .
C30 C33 1.567(19) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C37D 1.23(6) .
C34 C35 1.332(19) .
C34 C36D 1.38(4) .
C34 C36 1.40(2) .
C34 C37 1.43(3) .
C34 C141 1.515(15) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C36D H36D 0.9600 .
C36D H36E 0.9600 .
C36D H36F 0.9600 .
C37D H37D 0.9600 .
C37D H37E 0.9600 .
C37D H37F 0.9600 .
C38 C39D 1.20(5) .
C38 C40 1.34(4) .
C38 C146 1.39(2) .
C38 C40D 1.54(5) .
C38 C41D 1.55(3) .
C38 C41 1.64(5) .
C38 C39 1.73(4) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9601 .
C40 H40B 0.9601 .
C40 H40C 0.9601 .
C41 H41A 0.9601 .
C41 H41B 0.9601 .
C41 H41C 0.9601 .
C39D H39D 0.9600 .
C39D H39E 0.9600 .
C39D H39F 0.9600 .
C40D H40D 0.9654 .
C40D H40E 0.9653 .
C40D H40F 0.9654 .
C41D H41D 0.9600 .
C41D H41E 0.9600 .
C41D H41F 0.9600 .
C42 C45 1.375(17) .
C42 C43D 1.46(3) .
C42 C44 1.49(5) .
C42 C151 1.493(15) .
C42 C44D 1.66(3) .
C42 C43 1.78(4) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C43D H43D 0.9600 .
C43D H43E 0.9600 .
C43D H43F 0.9600 .
C44D H44D 0.9600 .
C44D H44E 0.9600 .
C44D H44F 0.9600 .
N7 C48 1.346(12) .
N7 N8 1.376(10) .
N7 Fe1 2.008(8) .
N8 C46 1.360(13) .
N8 B4 1.550(15) .
C46 C47 1.358(15) .
C46 C199 1.482(14) .
C47 C48 1.403(13) .
C47 H47 0.9300 .
C48 C198 1.484(14) .
N9 C51 1.353(12) .
N9 N10 1.403(9) .
N9 Fe1 2.010(7) .
N10 C49 1.374(12) .
N10 B4 1.566(15) .
C49 C50 1.323(14) .
C49 C202 1.516(15) .
C50 C51 1.407(14) .
C50 H50 0.9300 .
C51 C201 1.492(14) .
N11 N12 1.363(11) .
N11 C54 1.424(14) .
N11 Fe1 1.984(9) .
N12 C52 1.379(15) .
N12 B4 1.525(16) .
C52 C53 1.285(16) .
C52 C215 1.526(16) .
C53 C54 1.391(15) .
C53 H53 0.9300 .
C54 C214 1.424(15) .
C55 C57 1.34(4) .
C55 C56 1.42(7) .
C55 C161 1.45(2) .
C55 C56D 1.46(3) .
C55 C57D 1.51(6) .
C55 C58D 1.60(3) .
C55 C58 1.68(4) .
C56 H56A 0.9602 .
C56 H56B 0.9602 .
C56 H56C 0.9602 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C56D H56D 0.9600 .
C56D H56E 0.9600 .
C56D H56F 0.9600 .
C57D H57D 0.9683 .
C57D H57E 0.9679 .
C57D H57F 0.9684 .
C58D H58D 0.9600 .
C58D H58E 0.9600 .
C58D H58F 0.9600 .
C59 C60 1.39(3) .
C59 C61 1.394(16) .
C59 C60D 1.52(5) .
C59 C156 1.522(15) .
C59 C62 1.68(3) .
C59 C62D 1.73(4) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C60D H60D 0.9600 .
C60D H60E 0.9600 .
C60D H60F 0.9600 .
C62D H62D 0.9600 .
C62D H62E 0.9600 .
C62D H62F 0.9600 .
C63 C66 1.308(17) .
C63 C166 1.510(18) .
C63 C65 1.55(2) .
C63 C64 1.55(2) .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
N13 C69 1.362(12) .
N13 N14 1.3866(17) .
N13 Fe4 2.010(5) .
N14 C67 1.3650(10) .
N14 B5 1.581(15) .
C67 C68 1.3357 .
C67 C192 1.515(13) .
C68 C69 1.403(12) .
C68 H68 0.9302 .
C69 C184 1.510(13) .
N15 C72 1.326(15) .
N15 N16 1.347(11) .
N15 B5 1.521(16) .
N16 C70 1.384(16) .
N16 Fe4 2.006(8) .
C70 C71 1.353(16) .
C70 C188 1.480(16) .
C71 C72 1.333(18) .
C71 H71 0.9300 .
C72 C191 1.514(17) .
C73 C75 1.33(3) .
C73 C76 1.412(16) .
C73 C96 1.507(14) .
C73 C74 1.62(2) .
C73 C74D 1.66(6) .
C73 C75D 1.89(4) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C75D H75D 0.9600 .
C75D H75E 0.9600 .
C75D H75F 0.9600 .
C74D H74D 0.9600 .
C74D H74E 0.9600 .
C74D H74F 0.9600 .
C77 C80 1.32(2) .
C77 C78 1.33(5) .
C77 C79 1.36(3) .
C77 C101 1.523(18) .
C77 C78D 1.62(3) .
C77 C79D 1.88(3) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C78D H78D 0.9600 .
C78D H78E 0.9600 .
C78D H78F 0.9600 .
C79D H79D 0.9600 .
C79D H79E 0.9600 .
C79D H79F 0.9600 .
C81 C84D 1.24(4) .
C81 C83 1.36(6) .
C81 C111 1.41(2) .
C81 C82 1.44(4) .
C81 C84 1.56(3) .
C81 C82D 1.66(4) .
C81 C83D 1.81(9) .
C82D H82A 0.9600 .
C82D H82B 0.9600 .
C82D H82C 0.9600 .
C83 H83A 0.9839 .
C83 H83B 0.9826 .
C83 H83C 0.9837 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C84D H82D 0.9600 .
C84D H82E 0.9600 .
C84D H82F 0.9600 .
C83D H83D 0.9600 .
C83D H83E 0.9600 .
C83D H83F 0.9600 .
C82 H84D 0.9600 .
C82 H84E 0.9600 .
C82 H84F 0.9600 .
N17 C87 1.347(12) .
N17 N18 1.382(10) .
N17 Fe2 2.026(8) .
N18 C85 1.353(13) .
N18 B1 1.539(15) .
C85 C86 1.335(15) .
C85 C180 1.507(14) .
C86 C87 1.421(13) .
C86 H86 0.9300 .
C87 C178 1.480(14) .
N19 C90 1.353(12) .
N19 N20 1.392(9) .
N19 Fe2 2.019(8) .
N20 C88 1.360(13) .
N20 B1 1.579(15) .
C88 C89 1.336(15) .
C88 C181 1.531(15) .
C89 C90 1.402(14) .
C89 H89 0.9300 .
C90 C175 1.509(13) .
N21 C93 1.354(14) .
N21 N22 1.363(10) .
N21 Fe2 2.012(7) .
N22 C91 1.328(15) .
N22 B1 1.530(16) .
C91 C92 1.336(17) .
C91 C179 1.540(16) .
C92 C93 1.358(15) .
C92 H92 0.9300 .
C93 C213 1.485(15) .
N23 C98 1.337(11) .
N23 C94 1.361(10) .
N23 Co2 2.037(7) .
C94 C95 1.379(12) .
C94 H94 0.9300 .
C95 C96 1.378(13) .
C95 H95 0.9300 .
C96 C97 1.400(14) .
C97 C98 1.367(13) .
C97 H97 0.9300 .
C98 C109 1.494(13) .
N24 C99 1.326(13) .
N24 C103 1.348(12) .
N24 Co2 1.993(8) .
C99 C100 1.404(15) .
C99 H99 0.9300 .
C100 C101 1.366(16) .
C100 H100 0.9300 .
C101 C102 1.424(16) .
C102 C103 1.394(14) .
C102 H102 0.9300 .
C103 C108 1.484(14) .
N25 C104 1.359(12) .
N25 C108 1.372(12) .
N25 Co2 2.016(9) .
C104 C105 1.387(15) .
C104 H104 0.9300 .
C105 C106 1.373(14) .
C105 H105 0.9300 .
C106 C107 1.358(14) .
C107 C108 1.371(13) .
C107 H107 0.9300 .
N26 C113 1.333(12) .
N26 C109 1.346(12) .
N26 Co2 2.052(8) .
C109 C110 1.349(14) .
C110 C111 1.469(16) .
C110 H110 0.9300 .
C111 C112 1.385(16) .
C112 C113 1.330(14) .
C112 H112 0.9300 .
C113 H113 0.9300 .
N27 C118 1.333(13) .
N27 C114 1.365(12) .
N27 Co3 2.075(9) .
C114 C115 1.395(14) .
C114 C119 1.476(14) .
C115 C116 1.400(16) .
C115 H115 0.9300 .
C116 C117 1.392(16) .
C117 C118 1.411(15) .
C117 H117 0.9300 .
C118 H118 0.9300 .
N28 C123 1.302(13) .
N28 C119 1.367(12) .
N28 Co3 2.077(9) .
C119 C120 1.379(14) .
C120 C121 1.349(13) .
C120 H120 0.9300 .
C121 C122 1.408(14) .
C122 C123 1.371(15) .
C122 H122 0.9300 .
C123 H123 0.9300 .
N29 C124 1.340(11) .
N29 C128 1.371(11) .
N29 Co3 2.081(7) .
C124 C125 1.377(14) .
C124 C129 1.453(14) .
C125 C126 1.410(15) .
C125 H125 0.9300 .
C126 C127 1.405(14) .
C127 C128 1.399(12) .
C127 H127 0.9300 .
C128 H128 0.9300 .
N30 C129 1.329(13) .
N30 C133 1.387(13) .
N30 Co3 2.098(8) .
C129 C130 1.392(15) .
C130 C131 1.383(17) .
C130 H130 0.9300 .
C131 C132 1.435(17) .
C132 C133 1.354(14) .
C132 H132 0.9300 .
C133 H133 0.9300 .
N31 C134 1.332(13) .
N31 C138 1.355(12) .
N31 Co1 2.087(8) .
C134 C135 1.436(14) .
C134 H134 0.9300 .
C135 C136 1.391(15) .
C135 H135 0.9300 .
C136 C137 1.417(16) .
C137 C138 1.401(14) .
C137 H137 0.9300 .
C138 C139 1.479(14) .
N32 C143 1.337(13) .
N32 C139 1.367(12) .
N32 Co1 2.110(8) .
C139 C140 1.385(13) .
C140 C141 1.370(14) .
C140 H140 0.9300 .
C141 C142 1.391(14) .
C142 C143 1.388(15) .
C142 H142 0.9300 .
C143 H143 0.9300 .
N33 C148 1.329(12) .
N33 C144 1.359(13) .
N33 Co1 2.120(8) .
C144 C145 1.335(14) .
C144 H144 0.9300 .
C145 C146 1.414(17) .
C145 H145 0.9300 .
C146 C147 1.415(17) .
C147 C148 1.348(15) .
C147 H147 0.9300 .
C148 C149 1.478(13) .
N34 C149 1.330(11) .
N34 C153 1.360(11) .
N34 Co1 2.107(7) .
C149 C150 1.378(13) .
C150 C151 1.399(15) .
C150 H150 0.9300 .
C151 C152 1.385(13) .
C152 C153 1.400(12) .
C152 H152 0.9300 .
C153 H153 0.9300 .
N35 C158 1.327(11) .
N35 C154 1.376(11) .
N35 Co4 2.016(7) .
C154 C155 1.376(12) .
C154 H154 0.9300 .
C155 C156 1.376(13) .
C155 H155 0.9300 .
C156 C157 1.419(14) .
C157 C158 1.382(13) .
C157 H157 0.9300 .
C158 C159 1.474(13) .
N36 C159 1.350(12) .
N36 C163 1.366(13) .
N36 Co4 2.014(8) .
C159 C160 1.365(15) .
C160 C161 1.433(17) .
C160 H160 0.9300 .
C161 C162 1.396(16) .
C162 C163 1.344(14) .
C162 H162 0.9300 .
C163 H163 0.9300 .
N37 C164 1.318(13) .
N37 C168 1.357(12) .
N37 Co4 1.983(8) .
C164 C165 1.407(16) .
C164 H164 0.9300 .
C165 C166 1.361(17) .
C165 H165 0.9300 .
C166 C167 1.411(16) .
C167 C168 1.390(14) .
C167 H167 0.9300 .
C168 C169 1.490(14) .
N38 C173 1.354(13) .
N38 C169 1.376(12) .
N38 Co4 2.005(8) .
C169 C170 1.373(14) .
C170 C171 1.378(14) .
C170 H170 0.9300 .
C171 C172 1.380(14) .
C171 C185 1.570(17) .
C172 C173 1.381(14) .
C172 H172 0.9300 .
C173 H173 0.9300 .
N39 C187 1.359(13) .
N39 N40 1.397(11) .
N39 Fe4 2.032(8) .
N40 C183 1.376(13) .
N40 B5 1.539(15) .
N41 C205 1.167(11) .
N41 Co3 2.049(8) .
N42 C182 1.169(11) .
N42 Co4 1.975(8) .
N43 C196 1.136(13) .
N44 C197 1.144(11) .
N44 Co4 1.949(8) .
N45 C216 1.151(11) .
N45 Co1 2.082(8) .
N46 C203 1.178(11) .
N46 Co1 2.045(8) .
N47 C174 1.139(11) .
N47 Co2 1.991(8) .
N48 C176 1.119(12) .
Co2 N52 1.960(8) .
Co3 N51 2.048(8) .
Fe1 C216 1.892(10) 7_666
Fe1 C203 1.896(10) .
Fe1 C200 1.902(11) .
Fe2 C177 1.892(10) 5_566
Fe2 C174 1.900(10) .
Fe2 C176 1.933(10) .
Fe4 C182 1.881(10) .
Fe4 C197 1.904(11) 7_566
Fe4 C196 1.920(10) .
Fe3 C212 1.881(11) 5
Fe3 C205 1.897(10) .
Fe3 C204 1.900(11) .
C175 H17A 0.9600 .
C175 H17B 0.9600 .
C175 H17C 0.9600 .
C177 N52 1.150(11) .
C177 Fe2 1.892(10) 5_566
C178 H17D 0.9600 .
C178 H17E 0.9600 .
C178 H17F 0.9600 .
C179 H17G 0.9600 .
C179 H17H 0.9600 .
C179 H17I 0.9600 .
C180 H2EE 0.9600 .
C180 H4DD 0.9600 .
C180 H6D 0.9600 .
C181 H18G 0.9600 .
C181 H18H 0.9600 .
C181 H18I 0.9600 .
B1 H1DE 0.9800 .
C183 C186 1.324(15) .
C183 C190 1.519(15) .
C184 H18J 0.9600 .
C184 H18K 0.9600 .
C184 H18L 0.9600 .
C186 C187 1.407(14) .
C186 H186 0.9300 .
C187 C189 1.456(14) .
C188 H18M 0.9600 .
C188 H18N 0.9600 .
C188 H18O 0.9600 .
C189 H18P 0.9600 .
C189 H18Q 0.9600 .
C189 H18R 0.9600 .
C190 H19M 0.9600 .
C190 H1UU 0.9600 .
C190 H19O 0.9600 .
C191 H19P 0.9600 .
C191 H19Q 0.9600 .
C191 H19R 0.9600 .
C192 H19S 0.9600 .
C192 H19T 0.9600 .
C192 H19U 0.9600 .
C197 Fe4 1.904(11) 7_566
C198 H19N 0.9600 .
C198 H19V 0.9600 .
C198 H19W 0.9600 .
C199 H4PO 0.9600 .
C199 H19 0.9600 .
C199 H2UU 0.9600 .
C200 N49 1.131(12) .
C201 H8DS 0.9600 .
C201 H10S 0.9600 .
C201 H12D 0.9600 .
C202 H20G 0.9600 .
C202 H20H 0.9600 .
C202 H20I 0.9600 .
C204 N50 1.142(13) .
C206 H20J 0.9600 .
C206 H20K 0.9600 .
C206 H20L 0.9600 .
C207 H20M 0.9600 .
C207 H20N 0.9600 .
C207 H20O 0.9600 .
C208 H20P 0.9600 .
C208 H20Q 0.9600 .
C208 H20R 0.9600 .
C209 H20S 0.9600 .
C209 H20T 0.9600 .
C209 H20U 0.9600 .
C210 H21A 0.9600 .
C210 H21B 0.9600 .
C210 H21C 0.9600 .
C211 H21D 0.9600 .
C211 H21E 0.9600 .
C211 H21F 0.9600 .
N51 C212 1.192(12) .
C212 Fe3 1.881(11) 5
B3 H1DD 0.9800 .
C213 H21G 0.9600 .
C213 H21H 0.9600 .
C213 H21I 0.9600 .
C214 H21J 0.9600 .
C214 H21K 0.9600 .
C214 H21L 0.9600 .
B4 H3FF 0.9800 .
C215 H21M 0.9600 .
C215 H21N 0.9600 .
C215 H21O 0.9600 .
C216 Fe1 1.892(10) 7_666
P1 F6 1.454(15) .
P1 F3 1.458(16) .
P1 F4 1.478(15) .
P1 F2 1.557(16) .
P1 F1 1.564(15) .
P1 F5 1.590(16) .
P2 F14 1.551(14) 2_756
P2 F14 1.551(14) .
P2 F13 1.591(16) 2_756
P2 F13 1.591(16) .
P2 F24 1.62(2) .
P2 F24 1.62(2) 2_756
P3 F23 1.52(2) .
P3 F23 1.52(2) 2_556
P3 F21 1.541(14) .
P3 F21 1.541(14) 2_556
P3 F22 1.553(15) 2_556
P3 F22 1.553(15) .
P4 F8 1.440(16) .
P4 F9 1.483(15) .
P4 F11 1.485(15) .
P4 F12 1.535(15) .
P4 F10 1.572(16) .
P4 F7 1.575(15) .
P5 F15 1.54(2) .
P5 F17 1.536(13) .
P5 F20 1.554(14) .
P5 F18 1.556(16) .
P5 F19 1.567(16) .
P5 F16 1.60(2) .
B5 H5 0.9800 .
O1 C1S 1.30(4) .
O1 H1 0.8200 .
O2 C2S 1.38(3) .
O2 H2 0.8200 .
O3 C3S 1.39(4) .
O3 H3 0.8200 .
O4 C4S 1.48(4) .
O4 H4 0.8200 .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C4S H4S1 0.9600 .
C4S H4S2 0.9600 .
C4S H4S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
