#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013672.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_7013672
loop_
_publ_author_name
'Hamann, Christine'
'Von Zelewsky, Alexander'
'Neels, Antonia'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Diastereoselective synthesis of coordination compounds: a chiral
 tripodal ligand based on bipyridine units and its ruthenium(II) and
 iron(II) complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              402
_journal_page_last               406
_journal_paper_doi               10.1039/b311693j
_journal_year                    2004
_chemical_formula_sum            'C77.5 H96 Cl5 F12 Fe N6 O6.5 P2'
_chemical_formula_weight         1738.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.361(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2488(4)
_cell_length_b                   26.3679(7)
_cell_length_c                   27.9714(11)
_cell_measurement_reflns_used    77948
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.45
_cell_volume                     8272.5(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45053
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1982
_refine_ls_number_reflns         26453
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1148P)²+4.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                23388
_reflns_number_total             26453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311693j.txt
_cod_data_source_block           ch21
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C77.50 H96 Cl5 F12 Fe N6 O6.50 P2'
_cod_database_code               7013672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3359(4) -0.32537(18) -0.53159(16) 0.0342(10) Uani 1 1 d . . .
H1A H -0.3784 -0.2942 -0.5324 0.041 Uiso 1 1 calc R . .
C2 C -0.3684(4) -0.36242(19) -0.56536(16) 0.0381(10) Uani 1 1 d . . .
H2A H -0.4318 -0.3564 -0.5891 0.046 Uiso 1 1 calc R . .
C3 C -0.3092(5) -0.4073(2) -0.56439(19) 0.0459(12) Uani 1 1 d . . .
H3A H -0.3298 -0.4326 -0.5878 0.055 Uiso 1 1 calc R . .
C4 C -0.2196(4) -0.41593(19) -0.52946(17) 0.0385(10) Uani 1 1 d . . .
H4A H -0.1791 -0.4476 -0.5278 0.046 Uiso 1 1 calc R . .
C5 C -0.1883(4) -0.37755(18) -0.49622(15) 0.0316(9) Uani 1 1 d . . .
C6 C -0.0885(4) -0.38165(16) -0.45920(15) 0.0283(9) Uani 1 1 d . . .
C7 C -0.0379(4) -0.42666(18) -0.44431(17) 0.0362(10) Uani 1 1 d . . .
H7A H -0.0674 -0.4577 -0.4578 0.043 Uiso 1 1 calc R . .
C8 C 0.0567(4) -0.42695(18) -0.40943(17) 0.0347(10) Uani 1 1 d . . .
C9 C 0.1067(5) -0.4750(2) -0.3858(2) 0.0461(12) Uani 1 1 d . . .
H9A H 0.0449 -0.4871 -0.3646 0.055 Uiso 1 1 calc R . .
C10 C 0.2157(6) -0.4609(2) -0.3522(3) 0.0670(19) Uani 1 1 d . . .
H10A H 0.2615 -0.4903 -0.3378 0.080 Uiso 1 1 calc R . .
C11 C 0.2925(5) -0.4204(2) -0.3763(3) 0.0582(16) Uani 1 1 d . . .
H11B H 0.3759 -0.4181 -0.3624 0.070 Uiso 1 1 calc R . .
H11A H 0.2887 -0.4225 -0.4117 0.070 Uiso 1 1 calc R . .
C12 C 0.2079(5) -0.38034(19) -0.35687(18) 0.0423(11) Uani 1 1 d . . .
H12A H 0.2432 -0.3468 -0.3471 0.051 Uiso 1 1 calc R . .
C13 C 0.0997(4) -0.38002(18) -0.39223(16) 0.0319(9) Uani 1 1 d . . .
C14 C 0.0407(4) -0.33623(18) -0.40751(14) 0.0301(8) Uani 1 1 d . . .
H14A H 0.0686 -0.3047 -0.3946 0.036 Uiso 1 1 calc R . .
C15 C 0.1842(7) -0.4190(2) -0.3155(2) 0.0660(19) Uani 1 1 d . . .
C16 C 0.0581(8) -0.4176(3) -0.2968(3) 0.080(2) Uani 1 1 d . . .
H16A H 0.0498 -0.4457 -0.2744 0.096 Uiso 1 1 calc R . .
H16B H -0.0021 -0.4209 -0.3239 0.096 Uiso 1 1 calc R . .
H16C H 0.0468 -0.3853 -0.2804 0.096 Uiso 1 1 calc R . .
C17 C 0.2806(10) -0.4147(3) -0.2736(3) 0.105(4) Uani 1 1 d . . .
H17C H 0.2662 -0.3842 -0.2549 0.126 Uiso 1 1 calc R . .
H17B H 0.3593 -0.4124 -0.2863 0.126 Uiso 1 1 calc R . .
H17A H 0.2775 -0.4447 -0.2531 0.126 Uiso 1 1 calc R . .
C18 C 0.1272(6) -0.5188(2) -0.4200(2) 0.0557(15) Uani 1 1 d . . .
H18A H 0.1440 -0.5498 -0.4006 0.067 Uiso 1 1 calc R . .
H18B H 0.0520 -0.5248 -0.4400 0.067 Uiso 1 1 calc R . .
C19 C 0.2229(6) -0.5126(2) -0.4520(2) 0.0559(15) Uani 1 1 d . . .
H19A H 0.2987 -0.5050 -0.4331 0.067 Uiso 1 1 calc R . .
H19B H 0.2334 -0.5443 -0.4701 0.067 Uiso 1 1 calc R . .
C20 C 0.2830(5) -0.4589(2) -0.5143(2) 0.0540(14) Uani 1 1 d . . .
H20A H 0.2960 -0.4868 -0.5370 0.065 Uiso 1 1 calc R . .
H20B H 0.3589 -0.4523 -0.4950 0.065 Uiso 1 1 calc R . .
C21 C 0.2421(6) -0.4117(3) -0.5414(2) 0.0599(15) Uani 1 1 d . . .
H21A H 0.2936 -0.4062 -0.5681 0.072 Uiso 1 1 calc R . .
H21B H 0.1596 -0.4169 -0.5555 0.072 Uiso 1 1 calc R . .
C22 C 0.3594(6) -0.3451(3) -0.5041(2) 0.0635(17) Uani 1 1 d . . .
H22A H 0.3953 -0.3403 -0.5350 0.076 Uiso 1 1 calc R . .
H22B H 0.4123 -0.3675 -0.4836 0.076 Uiso 1 1 calc R . .
C23 C 0.3470(4) -0.2946(2) -0.47979(19) 0.0441(12) Uani 1 1 d . . .
C24 C 0.3157(4) -0.2503(2) -0.50748(19) 0.0432(12) Uani 1 1 d . . .
H24A H 0.3083 -0.2522 -0.5415 0.052 Uiso 1 1 calc R . .
C25 C 0.2962(4) -0.2050(2) -0.48527(19) 0.0413(11) Uani 1 1 d . . .
C26 C 0.3103(4) -0.2023(2) -0.43591(19) 0.0419(11) Uani 1 1 d . . .
H26A H 0.2965 -0.1708 -0.4207 0.050 Uiso 1 1 calc R . .
C27 C 0.3441(4) -0.2440(2) -0.40759(19) 0.0442(12) Uani 1 1 d . . .
C28 C 0.3620(4) -0.2901(2) -0.42999(19) 0.0443(12) Uani 1 1 d . . .
H28A H 0.3847 -0.3190 -0.4111 0.053 Uiso 1 1 calc R . .
C29 C -0.3624(4) -0.20510(18) -0.44649(17) 0.0354(10) Uani 1 1 d . . .
H29A H -0.3799 -0.2216 -0.4177 0.043 Uiso 1 1 calc R . .
C30 C -0.4222(4) -0.16063(18) -0.45945(18) 0.0369(10) Uani 1 1 d . . .
H30A H -0.4771 -0.1462 -0.4391 0.044 Uiso 1 1 calc R . .
C31 C -0.4008(4) -0.1378(2) -0.50218(19) 0.0430(11) Uani 1 1 d . . .
H31A H -0.4422 -0.1077 -0.5121 0.052 Uiso 1 1 calc R . .
C32 C -0.3186(4) -0.15888(19) -0.53043(17) 0.0378(10) Uani 1 1 d . . .
H32A H -0.3035 -0.1437 -0.5602 0.045 Uiso 1 1 calc R . .
C33 C -0.2582(4) -0.20232(18) -0.51514(15) 0.0306(9) Uani 1 1 d . . .
C34 C -0.1654(4) -0.22669(17) -0.54111(16) 0.0300(9) Uani 1 1 d . . .
C35 C -0.1525(4) -0.21930(17) -0.58887(15) 0.0307(9) Uani 1 1 d . . .
H35A H -0.2047 -0.1970 -0.6071 0.037 Uiso 1 1 calc R . .
C36 C -0.0632(4) -0.24442(18) -0.61043(16) 0.0327(9) Uani 1 1 d . . .
C37 C -0.0478(4) -0.24174(19) -0.66427(16) 0.0333(10) Uani 1 1 d . . .
H37A H -0.1134 -0.2630 -0.6799 0.040 Uiso 1 1 calc R . .
C38 C 0.0683(4) -0.26889(19) -0.67452(16) 0.0356(10) Uani 1 1 d . . .
H38A H 0.0908 -0.2661 -0.7083 0.043 Uiso 1 1 calc R . .
C39 C 0.1693(4) -0.2557(2) -0.63569(17) 0.0382(10) Uani 1 1 d . . .
H39B H 0.2506 -0.2626 -0.6454 0.046 Uiso 1 1 calc R . .
H39A H 0.1635 -0.2212 -0.6221 0.046 Uiso 1 1 calc R . .
C40 C 0.1182(4) -0.29786(17) -0.60495(15) 0.0310(9) Uani 1 1 d . . .
H40A H 0.1770 -0.3173 -0.5836 0.037 Uiso 1 1 calc R . .
C41 C 0.0151(4) -0.27519(17) -0.58171(15) 0.0294(9) Uani 1 1 d . . .
C42 C -0.0048(3) -0.28147(17) -0.53451(15) 0.0291(8) Uani 1 1 d . . .
H42A H 0.0477 -0.3029 -0.5155 0.035 Uiso 1 1 calc R . .
C43 C 0.0729(4) -0.32414(19) -0.65335(16) 0.0374(10) Uani 1 1 d . . .
C44 C 0.1683(5) -0.3563(2) -0.67344(18) 0.0451(12) Uani 1 1 d . . .
H44A H 0.2457 -0.3393 -0.6678 0.054 Uiso 1 1 calc R . .
H44B H 0.1498 -0.3609 -0.7080 0.054 Uiso 1 1 calc R . .
H44C H 0.1714 -0.3894 -0.6576 0.054 Uiso 1 1 calc R . .
C45 C -0.0436(5) -0.3548(2) -0.65474(19) 0.0427(11) Uani 1 1 d . . .
H45C H -0.0286 -0.3874 -0.6387 0.051 Uiso 1 1 calc R . .
H45B H -0.0732 -0.3606 -0.6882 0.051 Uiso 1 1 calc R . .
H45A H -0.1033 -0.3358 -0.6383 0.051 Uiso 1 1 calc R . .
C46 C -0.0639(4) -0.1894(2) -0.68655(17) 0.0418(11) Uani 1 1 d . . .
H46A H -0.0622 -0.1929 -0.7217 0.050 Uiso 1 1 calc R . .
H46B H -0.1441 -0.1768 -0.6802 0.050 Uiso 1 1 calc R . .
C47 C 0.0266(5) -0.1495(2) -0.66965(17) 0.0412(11) Uani 1 1 d . . .
H47A H 0.1078 -0.1607 -0.6762 0.049 Uiso 1 1 calc R . .
H47B H 0.0094 -0.1172 -0.6869 0.049 Uiso 1 1 calc R . .
C48 C 0.1079(5) -0.1097(2) -0.59831(18) 0.0429(11) Uani 1 1 d . . .
H48A H 0.0961 -0.0748 -0.6109 0.051 Uiso 1 1 calc R . .
H48B H 0.1882 -0.1214 -0.6055 0.051 Uiso 1 1 calc R . .
C49 C 0.0962(5) -0.11048(19) -0.54470(18) 0.0422(11) Uani 1 1 d . . .
H49A H 0.1421 -0.0818 -0.5298 0.051 Uiso 1 1 calc R . .
H49B H 0.0114 -0.1054 -0.5387 0.051 Uiso 1 1 calc R . .
C50 C 0.2650(5) -0.1589(2) -0.5149(2) 0.0524(14) Uani 1 1 d . . .
H50B H 0.2962 -0.1280 -0.4982 0.063 Uiso 1 1 calc R . .
H50A H 0.3005 -0.1612 -0.5462 0.063 Uiso 1 1 calc R . .
C51 C -0.3221(4) -0.34127(18) -0.39331(16) 0.0347(9) Uani 1 1 d . . .
H51A H -0.3443 -0.3609 -0.4211 0.042 Uiso 1 1 calc R . .
C52 C -0.3676(4) -0.3542(2) -0.35120(18) 0.0417(11) Uani 1 1 d . . .
H52A H -0.4189 -0.3827 -0.3498 0.050 Uiso 1 1 calc R . .
C53 C -0.3383(5) -0.3253(2) -0.31022(17) 0.0432(11) Uani 1 1 d . . .
H53A H -0.3714 -0.3328 -0.2808 0.052 Uiso 1 1 calc R . .
C54 C -0.2594(4) -0.28546(19) -0.31385(16) 0.0379(10) Uani 1 1 d . . .
H54A H -0.2358 -0.2657 -0.2863 0.045 Uiso 1 1 calc R . .
C55 C -0.2155(4) -0.27442(17) -0.35687(15) 0.0314(9) Uani 1 1 d . . .
C56 C -0.1334(4) -0.23225(17) -0.36506(15) 0.0305(9) Uani 1 1 d . . .
C57 C -0.1069(4) -0.19387(18) -0.33218(16) 0.0338(10) Uani 1 1 d . . .
H57A H -0.1372 -0.1953 -0.3014 0.041 Uiso 1 1 calc R . .
C58 C -0.0368(4) -0.15375(16) -0.34405(15) 0.0305(9) Uani 1 1 d . . .
C59 C -0.0174(4) -0.10658(18) -0.31335(16) 0.0364(10) Uani 1 1 d . . .
H59A H -0.0966 -0.0893 -0.3140 0.044 Uiso 1 1 calc R . .
C60 C 0.0651(5) -0.07000(18) -0.33771(18) 0.0396(11) Uani 1 1 d . . .
H60A H 0.0881 -0.0389 -0.3187 0.048 Uiso 1 1 calc R . .
C61 C 0.1708(4) -0.09876(19) -0.35813(17) 0.0377(10) Uani 1 1 d . . .
H61B H 0.1971 -0.1293 -0.3396 0.045 Uiso 1 1 calc R . .
H61A H 0.2392 -0.0769 -0.3647 0.045 Uiso 1 1 calc R . .
C62 C 0.0837(4) -0.10997(17) -0.40295(17) 0.0344(10) Uani 1 1 d . . .
H62A H 0.1189 -0.1118 -0.4347 0.041 Uiso 1 1 calc R . .
C63 C 0.0086(4) -0.15421(16) -0.38939(15) 0.0293(9) Uani 1 1 d . . .
C64 C -0.0201(4) -0.19396(16) -0.42021(15) 0.0282(9) Uani 1 1 d . . .
H64A H 0.0124 -0.1941 -0.4506 0.034 Uiso 1 1 calc R . .
C65 C 0.0170(5) -0.05984(18) -0.39120(18) 0.0401(11) Uani 1 1 d . . .
C66 C 0.0760(6) -0.0135(2) -0.4123(2) 0.0557(15) Uani 1 1 d . . .
H66A H 0.1626 -0.0154 -0.4052 0.067 Uiso 1 1 calc R . .
H66B H 0.0456 0.0174 -0.3981 0.067 Uiso 1 1 calc R . .
H66C H 0.0577 -0.0128 -0.4471 0.067 Uiso 1 1 calc R . .
C67 C -0.1159(5) -0.0567(2) -0.4040(2) 0.0522(13) Uani 1 1 d . . .
H67C H -0.1310 -0.0543 -0.4389 0.063 Uiso 1 1 calc R . .
H67B H -0.1480 -0.0266 -0.3890 0.063 Uiso 1 1 calc R . .
H67A H -0.1546 -0.0871 -0.3924 0.063 Uiso 1 1 calc R . .
C68 C 0.0207(5) -0.1165(2) -0.25978(17) 0.0425(11) Uani 1 1 d . . .
H68A H 0.0107 -0.0845 -0.2420 0.051 Uiso 1 1 calc R . .
H68B H -0.0355 -0.1415 -0.2477 0.051 Uiso 1 1 calc R . .
C69 C 0.1458(5) -0.1356(2) -0.24736(18) 0.0453(12) Uani 1 1 d . . .
H69A H 0.2046 -0.1124 -0.2602 0.054 Uiso 1 1 calc R . .
H69B H 0.1621 -0.1377 -0.2121 0.054 Uiso 1 1 calc R . .
C70 C 0.2696(5) -0.2063(2) -0.25861(17) 0.0485(13) Uani 1 1 d . . .
H70A H 0.2872 -0.2107 -0.2236 0.058 Uiso 1 1 calc R . .
H70B H 0.3311 -0.1839 -0.2707 0.058 Uiso 1 1 calc R . .
C71 C 0.2704(6) -0.2566(2) -0.2832(2) 0.0542(14) Uani 1 1 d . . .
H71A H 0.3466 -0.2739 -0.2737 0.065 Uiso 1 1 calc R . .
H71B H 0.2052 -0.2777 -0.2719 0.065 Uiso 1 1 calc R . .
C72 C 0.3626(5) -0.2390(3) -0.3545(2) 0.0571(15) Uani 1 1 d . . .
H72B H 0.4293 -0.2610 -0.3421 0.069 Uiso 1 1 calc R . .
H72A H 0.3829 -0.2035 -0.3457 0.069 Uiso 1 1 calc R . .
C73 C -0.3614(4) -0.3788(2) -1.01066(17) 0.0389(11) Uani 1 1 d . . .
H73A H -0.3864 -0.3449 -1.0169 0.047 Uiso 1 1 calc R . .
C74 C -0.4176(4) -0.4175(2) -1.03689(18) 0.0410(11) Uani 1 1 d . . .
H74A H -0.4759 -0.4099 -1.0623 0.049 Uiso 1 1 calc R . .
C75 C -0.3891(5) -0.4664(2) -1.0262(2) 0.0472(12) Uani 1 1 d . . .
H75A H -0.4299 -0.4933 -1.0430 0.057 Uiso 1 1 calc R . .
C76 C -0.3000(4) -0.4766(2) -0.99056(17) 0.0389(10) Uani 1 1 d . . .
H76A H -0.2794 -0.5107 -0.9824 0.047 Uiso 1 1 calc R . .
C77 C -0.2418(4) -0.43670(18) -0.96713(16) 0.0342(10) Uani 1 1 d . . .
C78 C -0.1390(4) -0.44279(18) -0.93213(16) 0.0315(9) Uani 1 1 d . . .
C79 C -0.1071(4) -0.48831(17) -0.91094(15) 0.0308(9) Uani 1 1 d . . .
H79A H -0.1540 -0.5177 -0.9181 0.037 Uiso 1 1 calc R . .
C80 C -0.0070(4) -0.49140(18) -0.87919(16) 0.0339(10) Uani 1 1 d . . .
C81 C 0.0264(4) -0.53871(18) -0.85043(17) 0.0354(10) Uani 1 1 d . . .
H81A H -0.0343 -0.5415 -0.8262 0.042 Uiso 1 1 calc R . .
C82 C 0.1454(4) -0.5295(2) -0.82133(17) 0.0382(10) Uani 1 1 d . . .
H82A H 0.1789 -0.5597 -0.8034 0.046 Uiso 1 1 calc R . .
C83 C 0.2347(4) -0.50173(19) -0.85292(18) 0.0397(11) Uani 1 1 d . . .
H83B H 0.3194 -0.5046 -0.8408 0.048 Uiso 1 1 calc R . .
H83A H 0.2234 -0.5097 -0.8876 0.048 Uiso 1 1 calc R . .
C84 C 0.1724(4) -0.45166(19) -0.83807(17) 0.0370(10) Uani 1 1 d . . .
H84A H 0.2235 -0.4207 -0.8343 0.044 Uiso 1 1 calc R . .
C85 C 0.0609(4) -0.44743(18) -0.87091(15) 0.0305(9) Uani 1 1 d . . .
C86 C 0.0240(4) -0.40278(18) -0.89261(15) 0.0308(9) Uani 1 1 d . . .
H86A H 0.0707 -0.3732 -0.8864 0.037 Uiso 1 1 calc R . .
C87 C 0.1421(5) -0.4792(2) -0.79083(17) 0.0423(11) Uani 1 1 d . . .
C88 C 0.2472(6) -0.4782(2) -0.7523(2) 0.0564(15) Uani 1 1 d . . .
H88A H 0.3205 -0.4881 -0.7668 0.068 Uiso 1 1 calc R . .
H88B H 0.2317 -0.5021 -0.7267 0.068 Uiso 1 1 calc R . .
H88C H 0.2564 -0.4440 -0.7391 0.068 Uiso 1 1 calc R . .
C89 C 0.0273(5) -0.4642(2) -0.76894(18) 0.0449(12) Uani 1 1 d . . .
H89A H 0.0139 -0.4870 -0.7422 0.054 Uiso 1 1 calc R . .
H89B H -0.0397 -0.4668 -0.7933 0.054 Uiso 1 1 calc R . .
H89C H 0.0340 -0.4292 -0.7572 0.054 Uiso 1 1 calc R . .
C90 C 0.0191(5) -0.5887(2) -0.87793(19) 0.0431(11) Uani 1 1 d . . .
H90A H 0.0199 -0.6167 -0.8543 0.052 Uiso 1 1 calc R . .
H90B H -0.0588 -0.5899 -0.8969 0.052 Uiso 1 1 calc R . .
C91 C 0.1163(5) -0.5989(2) -0.91163(18) 0.0448(12) Uani 1 1 d . . .
H91A H 0.1959 -0.5966 -0.8941 0.054 Uiso 1 1 calc R . .
H91B H 0.1070 -0.6333 -0.9256 0.054 Uiso 1 1 calc R . .
C92 C 0.1999(6) -0.5649(2) -0.9799(2) 0.0516(13) Uani 1 1 d . . .
H92A H 0.1974 -0.5978 -0.9970 0.062 Uiso 1 1 calc R . .
H92B H 0.2783 -0.5615 -0.9616 0.062 Uiso 1 1 calc R . .
C93 C 0.1792(6) -0.5216(2) -1.0148(2) 0.0590(15) Uani 1 1 d . . .
H93A H 0.2327 -0.5260 -1.0410 0.071 Uiso 1 1 calc R . .
H93B H 0.0961 -0.5234 -1.0291 0.071 Uiso 1 1 calc R . .
C94 C 0.3217(5) -0.4606(2) -0.9901(3) 0.0605(16) Uani 1 1 d . . .
H94A H 0.3579 -0.4670 -1.0207 0.073 Uiso 1 1 calc R . .
H94B H 0.3639 -0.4815 -0.9647 0.073 Uiso 1 1 calc R . .
C95 C 0.3311(4) -0.4052(2) -0.9771(2) 0.0465(12) Uani 1 1 d . . .
C96 C 0.3516(5) -0.3917(2) -0.9288(2) 0.0481(12) Uani 1 1 d . . .
H96A H 0.3596 -0.4174 -0.9050 0.058 Uiso 1 1 calc R . .
C97 C 0.3604(4) -0.3408(2) -0.91536(18) 0.0448(12) Uani 1 1 d . . .
C98 C 0.3525(5) -0.3040(2) -0.95036(19) 0.0455(12) Uani 1 1 d . . .
H98A H 0.3623 -0.2694 -0.9414 0.055 Uiso 1 1 calc R . .
C99 C 0.3301(4) -0.3165(2) -0.9992(2) 0.0479(13) Uani 1 1 d . . .
C100 C 0.3212(5) -0.3674(2) -1.0107(2) 0.0484(13) Uani 1 1 d . . .
H100 H 0.3074 -0.3766 -1.0435 0.058 Uiso 1 1 calc R . .
C101 C -0.3077(4) -0.3697(2) -0.86612(18) 0.0399(11) Uani 1 1 d . . .
H101 H -0.3470 -0.3927 -0.8881 0.048 Uiso 1 1 calc R . .
C102 C -0.3344(5) -0.3709(2) -0.8193(2) 0.0495(13) Uani 1 1 d . . .
H102 H -0.3901 -0.3950 -0.8092 0.059 Uiso 1 1 calc R . .
C103 C -0.2815(5) -0.3375(2) -0.78688(19) 0.0519(13) Uani 1 1 d . . .
H103 H -0.3013 -0.3375 -0.7545 0.062 Uiso 1 1 calc R . .
C104 C -0.1996(5) -0.3040(2) -0.80206(18) 0.0488(13) Uani 1 1 d . . .
H104 H -0.1609 -0.2808 -0.7801 0.059 Uiso 1 1 calc R . .
C105 C -0.1729(4) -0.3041(2) -0.85022(16) 0.0371(10) Uani 1 1 d . . .
C106 C -0.0823(4) -0.27186(19) -0.87031(16) 0.0368(10) Uani 1 1 d . . .
C107 C -0.0351(5) -0.22901(19) -0.84780(18) 0.0411(11) Uani 1 1 d . . .
H107 H -0.0609 -0.2188 -0.8177 0.049 Uiso 1 1 calc R . .
C108 C 0.0509(5) -0.20059(19) -0.86960(17) 0.0398(11) Uani 1 1 d . . .
C109 C 0.1033(5) -0.1518(2) -0.84899(19) 0.0484(13) Uani 1 1 d . . .
H109 H 0.0401 -0.1254 -0.8553 0.058 Uiso 1 1 calc R . .
C110 C 0.2054(6) -0.1362(2) -0.8784(2) 0.0592(16) Uani 1 1 d . . .
H110 H 0.2513 -0.1059 -0.8657 0.071 Uiso 1 1 calc R . .
C111 C 0.2840(5) -0.1826(2) -0.8901(2) 0.0513(13) Uani 1 1 d . . .
H111 H 0.2867 -0.2098 -0.8657 0.062 Uiso 1 1 calc R . .
H311 H 0.3647 -0.1737 -0.8992 0.062 Uiso 1 1 calc R . .
C112 C 0.1901(5) -0.19124(19) -0.93357(18) 0.0404(11) Uani 1 1 d . . .
H112 H 0.2199 -0.2057 -0.9635 0.048 Uiso 1 1 calc R . .
C113 C 0.0889(4) -0.21884(18) -0.91235(16) 0.0355(10) Uani 1 1 d . . .
C114 C 0.0350(4) -0.26092(18) -0.93386(16) 0.0342(10) Uani 1 1 d . . .
H114 H 0.0596 -0.2718 -0.9639 0.041 Uiso 1 1 calc R . .
C115 C 0.1659(7) -0.1336(2) -0.9330(2) 0.0601(16) Uani 1 1 d . . .
C116 C 0.2575(10) -0.1038(3) -0.9605(3) 0.098(3) Uani 1 1 d . . .
H116 H 0.3373 -0.1179 -0.9528 0.117 Uiso 1 1 calc R . .
H316 H 0.2566 -0.0680 -0.9509 0.117 Uiso 1 1 calc R . .
H416 H 0.2367 -0.1066 -0.9950 0.117 Uiso 1 1 calc R . .
C117 C 0.0468(9) -0.1143(3) -0.9483(3) 0.085(3) Uani 1 1 d . . .
H117 H 0.0332 -0.1171 -0.9832 0.101 Uiso 1 1 calc R . .
H317 H 0.0409 -0.0787 -0.9388 0.101 Uiso 1 1 calc R . .
H417 H -0.0134 -0.1343 -0.9330 0.101 Uiso 1 1 calc R . .
C118 C 0.1355(6) -0.1509(2) -0.79472(19) 0.0518(13) Uani 1 1 d . . .
H118 H 0.1579 -0.1157 -0.7855 0.062 Uiso 1 1 calc R . .
H318 H 0.0629 -0.1595 -0.7785 0.062 Uiso 1 1 calc R . .
C119 C 0.2336(5) -0.1854(2) -0.77581(19) 0.0515(14) Uani 1 1 d . . .
H119 H 0.3092 -0.1760 -0.7895 0.062 Uiso 1 1 calc R . .
H319 H 0.2451 -0.1826 -0.7405 0.062 Uiso 1 1 calc R . .
C120 C 0.2910(5) -0.2710(2) -0.77458(17) 0.0478(13) Uani 1 1 d . . .
H120 H 0.2992 -0.2735 -0.7392 0.057 Uiso 1 1 calc R . .
H320 H 0.3684 -0.2600 -0.7857 0.057 Uiso 1 1 calc R . .
C121 C 0.2552(5) -0.3217(2) -0.79634(18) 0.0497(13) Uani 1 1 d . . .
H121 H 0.3099 -0.3480 -0.7822 0.060 Uiso 1 1 calc R . .
H321 H 0.1739 -0.3300 -0.7876 0.060 Uiso 1 1 calc R . .
C122 C 0.3733(5) -0.3271(3) -0.8632(2) 0.0542(14) Uani 1 1 d . . .
H122 H 0.4198 -0.3535 -0.8448 0.065 Uiso 1 1 calc R . .
H322 H 0.4154 -0.2943 -0.8586 0.065 Uiso 1 1 calc R . .
C123 C -0.3271(5) -0.2481(2) -0.94821(19) 0.0436(11) Uani 1 1 d . . .
H123 H -0.3399 -0.2554 -0.9158 0.052 Uiso 1 1 calc R . .
C124 C -0.3835(5) -0.2072(2) -0.9697(2) 0.0490(13) Uani 1 1 d . . .
H124 H -0.4351 -0.1871 -0.9522 0.059 Uiso 1 1 calc R . .
C125 C -0.3661(5) -0.1948(2) -1.0169(2) 0.0472(12) Uani 1 1 d . . .
H125 H -0.4046 -0.1663 -1.0319 0.057 Uiso 1 1 calc R . .
C126 C -0.2910(5) -0.2254(2) -1.04163(19) 0.0424(11) Uani 1 1 d . . .
H126 H -0.2780 -0.2184 -1.0742 0.051 Uiso 1 1 calc R . .
C127 C -0.2347(4) -0.26668(18) -1.01768(16) 0.0339(10) Uani 1 1 d . . .
C128 C -0.1550(4) -0.30196(18) -1.04037(16) 0.0321(9) Uani 1 1 d . . .
C129 C -0.1459(4) -0.3053(2) -1.08872(16) 0.0372(10) Uani 1 1 d . . .
H129 H -0.1886 -0.2822 -1.1097 0.045 Uiso 1 1 calc R . .
C130 C -0.0740(4) -0.3427(2) -1.10748(16) 0.0373(10) Uani 1 1 d . . .
C131 C -0.0700(5) -0.3534(2) -1.16044(18) 0.0458(12) Uani 1 1 d . . .
H131 H -0.1498 -0.3679 -1.1711 0.055 Uiso 1 1 calc R . .
C132 C 0.0197(5) -0.3959(2) -1.16686(18) 0.0517(14) Uani 1 1 d . . .
H132 H 0.0330 -0.4039 -1.2010 0.062 Uiso 1 1 calc R . .
C133 C 0.1369(5) -0.3861(2) -1.13367(18) 0.0504(14) Uani 1 1 d . . .
H133 H 0.2079 -0.4044 -1.1435 0.061 Uiso 1 1 calc R . .
H333 H 0.1544 -0.3499 -1.1270 0.061 Uiso 1 1 calc R . .
C134 C 0.0704(4) -0.4133(2) -1.09453(17) 0.0393(11) Uani 1 1 d . . .
H134 H 0.1204 -0.4341 -1.0708 0.047 Uiso 1 1 calc R . .
C135 C -0.0087(4) -0.37360(19) -1.07419(16) 0.0339(10) Uani 1 1 d . . .
C136 C -0.0214(4) -0.36854(17) -1.02592(16) 0.0315(9) Uani 1 1 d . . .
H136 H 0.0240 -0.3898 -1.0041 0.038 Uiso 1 1 calc R . .
C137 C -0.0041(5) -0.4433(2) -1.13496(19) 0.0502(13) Uani 1 1 d . . .
C138 C -0.1316(6) -0.4582(3) -1.1256(2) 0.0588(15) Uani 1 1 d . . .
H138 H -0.1687 -0.4759 -1.1537 0.071 Uiso 1 1 calc R . .
H338 H -0.1776 -0.4276 -1.1195 0.071 Uiso 1 1 calc R . .
H438 H -0.1301 -0.4806 -1.0976 0.071 Uiso 1 1 calc R . .
C139 C 0.0613(7) -0.4889(3) -1.1515(2) 0.0663(17) Uani 1 1 d . . .
H139 H 0.1441 -0.4797 -1.1559 0.080 Uiso 1 1 calc R . .
H339 H 0.0227 -0.5010 -1.1819 0.080 Uiso 1 1 calc R . .
H439 H 0.0597 -0.5158 -1.1274 0.080 Uiso 1 1 calc R . .
C140 C -0.0556(6) -0.3066(3) -1.19176(18) 0.0556(15) Uani 1 1 d . . .
H140 H -0.0632 -0.3176 -1.2257 0.067 Uiso 1 1 calc R . .
H340 H -0.1230 -0.2834 -1.1871 0.067 Uiso 1 1 calc R . .
C141 C 0.0595(6) -0.2763(3) -1.18358(18) 0.0562(14) Uani 1 1 d . . .
H141 H 0.1289 -0.2982 -1.1887 0.067 Uiso 1 1 calc R . .
H341 H 0.0593 -0.2476 -1.2064 0.067 Uiso 1 1 calc R . .
C142 C 0.1733(6) -0.2292(3) -1.1233(2) 0.0626(16) Uani 1 1 d . . .
H142 H 0.1728 -0.1979 -1.1428 0.075 Uiso 1 1 calc R . .
H342 H 0.2441 -0.2495 -1.1302 0.075 Uiso 1 1 calc R . .
C143 C 0.1792(6) -0.2158(3) -1.0712(2) 0.0620(16) Uani 1 1 d . . .
H143 H 0.2448 -0.1913 -1.0641 0.074 Uiso 1 1 calc R . .
H343 H 0.1038 -0.1990 -1.0641 0.074 Uiso 1 1 calc R . .
C144 C 0.3167(5) -0.2757(3) -1.0368(2) 0.0581(15) Uani 1 1 d . . .
H144 H 0.3710 -0.2471 -1.0278 0.070 Uiso 1 1 calc R . .
H344 H 0.3374 -0.2892 -1.0681 0.070 Uiso 1 1 calc R . .
C145 C -0.2490(8) -0.4808(3) -0.2962(3) 0.079(2) Uani 1 1 d . . .
H145 H -0.3241 -0.4983 -0.3071 0.095 Uiso 1 1 calc R . .
H345 H -0.2207 -0.4621 -0.3239 0.095 Uiso 1 1 calc R . .
C146 C -0.4867(7) -0.1113(4) -0.6508(4) 0.097(3) Uani 1 1 d . . .
H146 H -0.4905 -0.1472 -0.6406 0.117 Uiso 0.50 1 calc PR A 1
H346 H -0.5082 -0.0905 -0.6232 0.117 Uiso 0.50 1 calc PR A 1
H446 H -0.5165 -0.0915 -0.6241 0.117 Uiso 0.50 1 d PR A 2
H546 H -0.5018 -0.1479 -0.6460 0.117 Uiso 0.50 1 d PR A 2
C147 C -0.3460(9) -0.1501(5) -0.7855(4) 0.115(4) Uani 1 1 d . . .
H147 H -0.4095 -0.1254 -0.7797 0.138 Uiso 1 1 calc R . .
H347 H -0.3325 -0.1712 -0.7563 0.138 Uiso 1 1 calc R . .
C148 C -0.4961(9) -0.4840(4) -1.1690(4) 0.106(3) Uani 1 1 d . . .
H148 H -0.4482 -0.4536 -1.1597 0.127 Uiso 0.50 1 calc PR B 1
H348 H -0.5303 -0.4803 -1.2025 0.127 Uiso 0.50 1 calc PR B 1
H448 H -0.4288 -0.4669 -1.1506 0.127 Uiso 0.50 1 d PR B 2
H548 H -0.5307 -0.4594 -1.1928 0.127 Uiso 0.50 1 d PR B 2
C149 C -0.3858(7) -0.1753(3) -1.2018(3) 0.080(2) Uani 1 1 d . . .
H149 H -0.4323 -0.2062 -1.1959 0.096 Uiso 1 1 calc R . .
H349 H -0.4209 -0.1468 -1.1846 0.096 Uiso 1 1 calc R . .
C150 C -0.5114(11) -0.5201(4) -0.6373(4) 0.1160(14) Uani 1 1 d D . .
H150 H -0.5814 -0.4968 -0.6427 0.139 Uiso 1 1 calc R . .
C156 C -0.4803(10) -0.5331(4) -0.5820(4) 0.1160(14) Uani 1 1 d D . .
H156 H -0.5362 -0.5587 -0.5718 0.174 Uiso 1 1 calc R . .
H356 H -0.4867 -0.5023 -0.5628 0.174 Uiso 1 1 calc R . .
H456 H -0.3988 -0.5463 -0.5776 0.174 Uiso 1 1 calc R . .
C157 C -0.5361(10) -0.5724(4) -0.6557(5) 0.1160(14) Uani 1 1 d D . .
H157 H -0.4635 -0.5929 -0.6510 0.174 Uiso 1 1 calc R . .
H357 H -0.5616 -0.5708 -0.6900 0.174 Uiso 1 1 calc R . .
H457 H -0.5993 -0.5877 -0.6383 0.174 Uiso 1 1 calc R . .
C153 C -0.4099(10) -0.4757(4) -0.6995(5) 0.1160(14) Uani 1 1 d D . .
H153 H -0.4665 -0.4956 -0.7215 0.139 Uiso 1 1 calc R . .
C154 C -0.4590(10) -0.4233(4) -0.6921(4) 0.1160(14) Uani 1 1 d D . .
H154 H -0.4797 -0.4074 -0.7233 0.174 Uiso 1 1 calc R . .
H354 H -0.3987 -0.4027 -0.6739 0.174 Uiso 1 1 calc R . .
H454 H -0.5304 -0.4257 -0.6742 0.174 Uiso 1 1 calc R . .
C155 C -0.3003(10) -0.4745(4) -0.7170(4) 0.1160(14) Uani 1 1 d D . .
H155 H -0.2556 -0.4452 -0.7036 0.174 Uiso 1 1 calc R . .
H355 H -0.3092 -0.4718 -0.7520 0.174 Uiso 1 1 calc R . .
H455 H -0.2570 -0.5057 -0.7079 0.174 Uiso 1 1 calc R . .
N1 N -0.2448(3) -0.33249(15) -0.49747(12) 0.0315(8) Uani 1 1 d . . .
N2 N -0.0544(3) -0.33621(15) -0.43977(12) 0.0303(7) Uani 1 1 d . . .
N3 N -0.2803(3) -0.22578(14) -0.47334(13) 0.0299(8) Uani 1 1 d . . .
N4 N -0.0951(3) -0.25881(14) -0.51326(13) 0.0293(8) Uani 1 1 d . . .
N5 N -0.2464(3) -0.30155(14) -0.39749(13) 0.0293(7) Uani 1 1 d . . .
N6 N -0.0916(3) -0.23237(13) -0.40943(13) 0.0284(8) Uani 1 1 d . . .
N7 N -0.2721(3) -0.38734(15) -0.97645(13) 0.0319(8) Uani 1 1 d . . .
N8 N -0.0774(3) -0.39922(15) -0.92276(13) 0.0298(8) Uani 1 1 d . . .
N9 N -0.2269(3) -0.33683(16) -0.88251(13) 0.0347(8) Uani 1 1 d . . .
N10 N -0.0516(3) -0.28733(14) -0.91370(13) 0.0308(8) Uani 1 1 d . . .
N11 N -0.2530(3) -0.27881(16) -0.97172(13) 0.0349(8) Uani 1 1 d . . .
N12 N -0.0967(3) -0.33417(15) -1.00854(13) 0.0318(8) Uani 1 1 d . . .
O1 O 0.1933(4) -0.47227(16) -0.48428(15) 0.0539(9) Uani 1 1 d . . .
O2 O 0.2453(4) -0.36748(15) -0.51210(14) 0.0503(9) Uani 1 1 d . . .
O3 O 0.0194(3) -0.14247(13) -0.61964(11) 0.0400(7) Uani 1 1 d . . .
O4 O 0.1372(3) -0.15648(13) -0.52215(12) 0.0394(7) Uani 1 1 d . . .
O5 O 0.1540(3) -0.18460(13) -0.26830(12) 0.0414(8) Uani 1 1 d . . .
O6 O 0.2564(3) -0.25348(14) -0.33394(12) 0.0446(8) Uani 1 1 d . . .
O7 O 0.1046(3) -0.56173(14) -0.94829(13) 0.0446(8) Uani 1 1 d . . .
O8 O 0.1986(3) -0.47297(15) -0.99459(14) 0.0507(9) Uani 1 1 d . . .
O9 O 0.2011(3) -0.23563(14) -0.78914(12) 0.0453(8) Uani 1 1 d . . .
O10 O 0.2568(3) -0.32357(14) -0.84714(12) 0.0437(8) Uani 1 1 d . . .
O11 O 0.0670(4) -0.25781(17) -1.13528(13) 0.0552(10) Uani 1 1 d . . .
O12 O 0.1979(3) -0.25891(15) -1.04004(13) 0.0501(9) Uani 1 1 d . . .
O13 O -0.3999(4) -0.49824(17) -0.65353(16) 0.0609(10) Uani 1 1 d . . .
F1 F -0.4557(3) -0.48420(17) -0.38929(15) 0.0723(10) Uani 1 1 d . . .
F2 F -0.4253(4) -0.44733(14) -0.45981(15) 0.0694(10) Uani 1 1 d . . .
F3 F -0.2952(4) -0.50969(16) -0.47589(16) 0.0773(11) Uani 1 1 d . . .
F4 F -0.3311(4) -0.5466(2) -0.4056(2) 0.110(2) Uani 1 1 d . . .
F5 F -0.4851(4) -0.52828(17) -0.4579(2) 0.0972(16) Uani 1 1 d . . .
F6 F -0.2718(3) -0.4645(2) -0.40863(15) 0.0876(14) Uani 1 1 d . . .
F7 F -0.4272(4) -0.2446(2) -0.61807(14) 0.0836(12) Uani 1 1 d . . .
F8 F -0.3339(3) -0.30220(16) -0.66045(15) 0.0715(10) Uani 1 1 d . . .
F9 F -0.5340(3) -0.30585(18) -0.6560(2) 0.0916(15) Uani 1 1 d . . .
F10 F -0.4584(4) -0.2846(3) -0.72470(16) 0.121(2) Uani 1 1 d . . .
F11 F -0.5523(3) -0.22602(14) -0.68286(13) 0.0612(9) Uani 1 1 d . . .
F12 F -0.3523(4) -0.2221(2) -0.6870(2) 0.114(2) Uani 1 1 d . . .
F13 F -0.4397(4) -0.3005(2) -1.11352(17) 0.1038(17) Uani 1 1 d . . .
F14 F -0.5042(4) -0.3546(2) -1.21202(16) 0.0994(16) Uani 1 1 d . . .
F15 F -0.5721(4) -0.3572(2) -1.13907(18) 0.0931(15) Uani 1 1 d . . .
F16 F -0.3794(4) -0.37039(17) -1.14778(17) 0.0811(12) Uani 1 1 d . . .
F17 F -0.3682(4) -0.29746(18) -1.18639(17) 0.0864(13) Uani 1 1 d . . .
F18 F -0.5651(4) -0.2834(2) -1.1769(2) 0.1064(17) Uani 1 1 d . . .
P1 P -0.37773(12) -0.49726(6) -0.43310(6) 0.0489(3) Uani 1 1 d . . .
P2 P -0.44267(12) -0.26398(6) -0.67177(5) 0.0495(3) Uani 1 1 d . . .
P3 P -0.47322(13) -0.32707(6) -1.16269(5) 0.0511(4) Uani 1 1 d . . .
Fe1 Fe -0.16776(5) -0.28096(2) -0.45463(2) 0.02683(13) Uani 1 1 d . . .
Fe2 Fe -0.16138(5) -0.33699(2) -0.94548(2) 0.02927(14) Uani 1 1 d . . .
Cl1 Cl -0.1421(2) -0.52565(8) -0.27630(9) 0.0919(6) Uani 1 1 d . . .
Cl2 Cl -0.2762(3) -0.43771(10) -0.25061(8) 0.1228(11) Uani 1 1 d . . .
Cl3 Cl -0.3393(2) -0.09846(9) -0.65891(9) 0.0925(6) Uani 1 1 d . C .
Cl4 Cl -0.5948(5) -0.10320(19) -0.6940(2) 0.0835(15) Uani 0.50 1 d P C 1
Cl4A Cl -0.5544(9) -0.0859(5) -0.7170(3) 0.168(5) Uani 0.50 1 d P C 2
Cl5 Cl -0.2171(3) -0.11731(16) -0.79401(16) 0.1518(14) Uani 1 1 d . . .
Cl6 Cl -0.3965(4) -0.18893(17) -0.83267(12) 0.1493(14) Uani 1 1 d . . .
Cl7 Cl -0.6055(3) -0.49546(17) -1.12973(11) 0.1385(12) Uani 1 1 d . D .
Cl8 Cl -0.4122(11) -0.5403(4) -1.1607(5) 0.190(4) Uani 0.50 1 d P D 1
Cl8A Cl -0.4454(11) -0.5324(4) -1.2049(5) 0.190(4) Uani 0.50 1 d P D 2
Cl9 Cl -0.23567(18) -0.18420(8) -1.17933(8) 0.0825(5) Uani 1 1 d . . .
Cl10 Cl -0.3954(2) -0.1622(2) -1.26311(10) 0.1547(17) Uani 1 1 d . . .
P4 P -0.4221(9) -0.5811(4) -0.8895(4) 0.087(3) Uani 0.50 1 d PD E 1
F19 F -0.4452(11) -0.5225(5) -0.8915(6) 0.1277(18) Uani 0.50 1 d PD E 1
F20 F -0.2943(11) -0.5874(7) -0.9088(6) 0.1277(18) Uani 0.50 1 d PD E 1
F21 F -0.5512(11) -0.5797(6) -0.8747(6) 0.1277(18) Uani 0.50 1 d PD E 1
F22 F -0.4357(11) -0.6416(5) -0.8965(6) 0.1277(18) Uani 0.50 1 d PD E 1
F23 F -0.4769(11) -0.5777(5) -0.9444(5) 0.1277(18) Uani 0.50 1 d PD E 1
F24 F -0.3750(11) -0.5986(6) -0.8388(5) 0.1277(18) Uani 0.50 1 d PD E 1
P4A P -0.4095(9) -0.5756(4) -0.8756(4) 0.122(5) Uani 0.50 1 d PD F 2
F19A F -0.4781(10) -0.5658(5) -0.8305(4) 0.1074(15) Uani 0.50 1 d PD F 2
F20A F -0.3911(10) -0.6326(5) -0.8594(5) 0.1074(15) Uani 0.50 1 d PD F 2
F21A F -0.2918(9) -0.5567(5) -0.8450(4) 0.1074(15) Uani 0.50 1 d PD F 2
F22A F -0.3321(10) -0.5808(6) -0.9208(5) 0.1074(15) Uani 0.50 1 d PD F 2
F23A F -0.5356(10) -0.5927(5) -0.9019(5) 0.1074(15) Uani 0.50 1 d PD F 2
F24A F -0.3956(10) -0.5195(5) -0.8866(5) 0.1074(15) Uani 0.50 1 d PD F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.7(4) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 123.6(4) . . ?
N2 C6 C7 123.0(4) . . ?
N2 C6 C5 113.2(4) . . ?
C7 C6 C5 123.8(4) . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C13 117.6(4) . . ?
C7 C8 C9 123.4(4) . . ?
C13 C8 C9 118.7(4) . . ?
C8 C9 C18 115.3(5) . . ?
C8 C9 C10 108.5(4) . . ?
C18 C9 C10 114.6(5) . . ?
C8 C9 H9A 105.9 . . ?
C18 C9 H9A 105.9 . . ?
C10 C9 H9A 105.9 . . ?
C9 C10 C11 110.2(5) . . ?
C9 C10 C15 111.3(6) . . ?
C11 C10 C15 87.7(5) . . ?
C9 C10 H10A 114.9 . . ?
C11 C10 H10A 114.9 . . ?
C15 C10 H10A 114.9 . . ?
C12 C11 C10 86.5(5) . . ?
C12 C11 H11B 114.2 . . ?
C10 C11 H11B 114.2 . . ?
C12 C11 H11A 114.2 . . ?
C10 C11 H11A 114.2 . . ?
H11B C11 H11A 111.4 . . ?
C13 C12 C11 105.1(4) . . ?
C13 C12 C15 108.1(4) . . ?
C11 C12 C15 87.7(5) . . ?
C13 C12 H12A 117.2 . . ?
C11 C12 H12A 117.2 . . ?
C15 C12 H12A 117.2 . . ?
C14 C13 C8 119.1(4) . . ?
C14 C13 C12 123.5(4) . . ?
C8 C13 C12 117.5(4) . . ?
N2 C14 C13 123.1(4) . . ?
N2 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
C17 C15 C16 110.5(7) . . ?
C17 C15 C10 111.7(6) . . ?
C16 C15 C10 119.8(6) . . ?
C17 C15 C12 111.2(6) . . ?
C16 C15 C12 116.3(5) . . ?
C10 C15 C12 85.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C19 C18 C9 116.8(5) . . ?
C19 C18 H18A 108.1 . . ?
C9 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
C9 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
O1 C19 C18 109.1(5) . . ?
O1 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
O1 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O1 C20 C21 107.5(5) . . ?
O1 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O1 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O2 C21 C20 113.2(5) . . ?
O2 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
O2 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
O2 C22 C23 109.1(5) . . ?
O2 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
O2 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C28 C23 C24 118.5(5) . . ?
C28 C23 C22 121.1(5) . . ?
C24 C23 C22 120.3(5) . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 C50 119.6(5) . . ?
C26 C25 C50 121.0(5) . . ?
C25 C26 C27 122.3(5) . . ?
C25 C26 H26A 118.9 . . ?
C27 C26 H26A 118.9 . . ?
C28 C27 C26 118.5(5) . . ?
C28 C27 C72 120.8(5) . . ?
C26 C27 C72 120.7(5) . . ?
C27 C28 C23 120.9(5) . . ?
C27 C28 H28A 119.6 . . ?
C23 C28 H28A 119.6 . . ?
N3 C29 C30 122.4(4) . . ?
N3 C29 H29A 118.8 . . ?
C30 C29 H29A 118.8 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30A 120.5 . . ?
C29 C30 H30A 120.5 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
N3 C33 C32 121.6(4) . . ?
N3 C33 C34 114.2(4) . . ?
C32 C33 C34 124.2(4) . . ?
N4 C34 C35 123.1(4) . . ?
N4 C34 C33 113.2(4) . . ?
C35 C34 C33 123.6(4) . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C41 118.2(4) . . ?
C35 C36 C37 123.3(4) . . ?
C41 C36 C37 118.5(4) . . ?
C46 C37 C36 115.2(4) . . ?
C46 C37 C38 115.1(4) . . ?
C36 C37 C38 108.9(4) . . ?
C46 C37 H37A 105.6 . . ?
C36 C37 H37A 105.6 . . ?
C38 C37 H37A 105.6 . . ?
C37 C38 C39 110.7(4) . . ?
C37 C38 C43 111.5(4) . . ?
C39 C38 C43 86.8(3) . . ?
C37 C38 H38A 114.9 . . ?
C39 C38 H38A 114.9 . . ?
C43 C38 H38A 114.9 . . ?
C40 C39 C38 86.8(3) . . ?
C40 C39 H39B 114.2 . . ?
C38 C39 H39B 114.2 . . ?
C40 C39 H39A 114.2 . . ?
C38 C39 H39A 114.2 . . ?
H39B C39 H39A 111.4 . . ?
C41 C40 C39 106.7(4) . . ?
C41 C40 C43 109.9(4) . . ?
C39 C40 C43 87.0(3) . . ?
C41 C40 H40A 116.4 . . ?
C39 C40 H40A 116.4 . . ?
C43 C40 H40A 116.4 . . ?
C42 C41 C36 118.8(4) . . ?
C42 C41 C40 124.1(4) . . ?
C36 C41 C40 117.1(4) . . ?
N4 C42 C41 123.6(4) . . ?
N4 C42 H42A 118.2 . . ?
C41 C42 H42A 118.2 . . ?
C44 C43 C45 109.0(4) . . ?
C44 C43 C40 112.1(4) . . ?
C45 C43 C40 118.3(4) . . ?
C44 C43 C38 112.6(4) . . ?
C45 C43 C38 118.3(4) . . ?
C40 C43 C38 85.1(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45C 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45C C45 H45B 109.5 . . ?
C43 C45 H45A 109.5 . . ?
H45C C45 H45A 109.5 . . ?
H45B C45 H45A 109.5 . . ?
C47 C46 C37 116.5(4) . . ?
C47 C46 H46A 108.2 . . ?
C37 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C37 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
O3 C47 C46 108.1(4) . . ?
O3 C47 H47A 110.1 . . ?
C46 C47 H47A 110.1 . . ?
O3 C47 H47B 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O3 C48 C49 107.3(4) . . ?
O3 C48 H48A 110.3 . . ?
C49 C48 H48A 110.3 . . ?
O3 C48 H48B 110.3 . . ?
C49 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
O4 C49 C48 113.6(4) . . ?
O4 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
O4 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O4 C50 C25 107.7(4) . . ?
O4 C50 H50B 110.2 . . ?
C25 C50 H50B 110.2 . . ?
O4 C50 H50A 110.2 . . ?
C25 C50 H50A 110.2 . . ?
H50B C50 H50A 108.5 . . ?
N5 C51 C52 123.1(4) . . ?
N5 C51 H51A 118.5 . . ?
C52 C51 H51A 118.5 . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52A 120.3 . . ?
C53 C52 H52A 120.3 . . ?
C54 C53 C52 117.9(4) . . ?
C54 C53 H53A 121.1 . . ?
C52 C53 H53A 121.1 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
N5 C55 C54 122.4(4) . . ?
N5 C55 C56 112.9(4) . . ?
C54 C55 C56 124.8(4) . . ?
N6 C56 C57 122.4(4) . . ?
N6 C56 C55 113.8(4) . . ?
C57 C56 C55 123.6(4) . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C63 117.8(4) . . ?
C57 C58 C59 123.7(4) . . ?
C63 C58 C59 118.2(4) . . ?
C58 C59 C60 109.3(4) . . ?
C58 C59 C68 115.2(4) . . ?
C60 C59 C68 113.9(4) . . ?
C58 C59 H59A 105.9 . . ?
C60 C59 H59A 105.9 . . ?
C68 C59 H59A 105.9 . . ?
C59 C60 C61 111.2(4) . . ?
C59 C60 C65 110.7(4) . . ?
C61 C60 C65 87.2(4) . . ?
C59 C60 H60A 114.9 . . ?
C61 C60 H60A 114.9 . . ?
C65 C60 H60A 114.9 . . ?
C60 C61 C62 86.4(4) . . ?
C60 C61 H61B 114.3 . . ?
C62 C61 H61B 114.3 . . ?
C60 C61 H61A 114.3 . . ?
C62 C61 H61A 114.3 . . ?
H61B C61 H61A 111.4 . . ?
C63 C62 C61 105.9(4) . . ?
C63 C62 C65 108.3(4) . . ?
C61 C62 C65 87.3(4) . . ?
C63 C62 H62A 117.0 . . ?
C61 C62 H62A 117.0 . . ?
C65 C62 H62A 117.0 . . ?
C64 C63 C58 119.2(4) . . ?
C64 C63 C62 122.7(4) . . ?
C58 C63 C62 118.1(4) . . ?
N6 C64 C63 123.3(4) . . ?
N6 C64 H64A 118.4 . . ?
C63 C64 H64A 118.4 . . ?
C67 C65 C66 108.4(5) . . ?
C67 C65 C62 118.5(4) . . ?
C66 C65 C62 111.4(4) . . ?
C67 C65 C60 119.8(5) . . ?
C66 C65 C60 112.0(4) . . ?
C62 C65 C60 85.4(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67C 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
C65 C67 H67A 109.5 . . ?
H67C C67 H67A 109.5 . . ?
H67B C67 H67A 109.5 . . ?
C69 C68 C59 117.6(4) . . ?
C69 C68 H68A 107.9 . . ?
C59 C68 H68A 107.9 . . ?
C69 C68 H68B 107.9 . . ?
C59 C68 H68B 107.9 . . ?
H68A C68 H68B 107.2 . . ?
O5 C69 C68 107.2(4) . . ?
O5 C69 H69A 110.3 . . ?
C68 C69 H69A 110.3 . . ?
O5 C69 H69B 110.3 . . ?
C68 C69 H69B 110.3 . . ?
H69A C69 H69B 108.5 . . ?
O5 C70 C71 107.8(5) . . ?
O5 C70 H70A 110.1 . . ?
C71 C70 H70A 110.1 . . ?
O5 C70 H70B 110.1 . . ?
C71 C70 H70B 110.1 . . ?
H70A C70 H70B 108.5 . . ?
O6 C71 C70 113.9(5) . . ?
O6 C71 H71A 108.8 . . ?
C70 C71 H71A 108.8 . . ?
O6 C71 H71B 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
O6 C72 C27 108.8(5) . . ?
O6 C72 H72B 109.9 . . ?
C27 C72 H72B 109.9 . . ?
O6 C72 H72A 109.9 . . ?
C27 C72 H72A 109.9 . . ?
H72B C72 H72A 108.3 . . ?
N7 C73 C74 122.5(5) . . ?
N7 C73 H73A 118.7 . . ?
C74 C73 H73A 118.7 . . ?
C75 C74 C73 119.6(5) . . ?
C75 C74 H74A 120.2 . . ?
C73 C74 H74A 120.2 . . ?
C74 C75 C76 119.4(5) . . ?
C74 C75 H75A 120.3 . . ?
C76 C75 H75A 120.3 . . ?
C77 C76 C75 118.9(5) . . ?
C77 C76 H76A 120.5 . . ?
C75 C76 H76A 120.5 . . ?
N7 C77 C76 122.3(4) . . ?
N7 C77 C78 113.9(4) . . ?
C76 C77 C78 123.7(4) . . ?
N8 C78 C79 122.9(4) . . ?
N8 C78 C77 113.7(4) . . ?
C79 C78 C77 123.4(4) . . ?
C78 C79 C80 120.1(4) . . ?
C78 C79 H79A 120.0 . . ?
C80 C79 H79A 120.0 . . ?
C79 C80 C85 117.8(4) . . ?
C79 C80 C81 123.1(4) . . ?
C85 C80 C81 119.0(4) . . ?
C80 C81 C90 116.2(4) . . ?
C80 C81 C82 108.8(4) . . ?
C90 C81 C82 114.6(4) . . ?
C80 C81 H81A 105.4 . . ?
C90 C81 H81A 105.4 . . ?
C82 C81 H81A 105.4 . . ?
C81 C82 C83 110.2(4) . . ?
C81 C82 C87 111.4(4) . . ?
C83 C82 C87 87.4(4) . . ?
C81 C82 H82A 114.9 . . ?
C83 C82 H82A 114.9 . . ?
C87 C82 H82A 114.9 . . ?
C84 C83 C82 85.7(4) . . ?
C84 C83 H83B 114.4 . . ?
C82 C83 H83B 114.4 . . ?
C84 C83 H83A 114.4 . . ?
C82 C83 H83A 114.4 . . ?
H83B C83 H83A 111.5 . . ?
C85 C84 C83 105.7(4) . . ?
C85 C84 C87 109.0(4) . . ?
C83 C84 C87 87.9(4) . . ?
C85 C84 H84A 116.8 . . ?
C83 C84 H84A 116.8 . . ?
C87 C84 H84A 116.8 . . ?
C86 C85 C80 119.6(4) . . ?
C86 C85 C84 123.0(4) . . ?
C80 C85 C84 117.4(4) . . ?
N8 C86 C85 122.7(4) . . ?
N8 C86 H86A 118.6 . . ?
C85 C86 H86A 118.6 . . ?
C89 C87 C88 110.2(5) . . ?
C89 C87 C84 117.7(4) . . ?
C88 C87 C84 112.2(5) . . ?
C89 C87 C82 119.4(5) . . ?
C88 C87 C82 110.1(4) . . ?
C84 C87 C82 85.3(4) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 C81 116.8(4) . . ?
C91 C90 H90A 108.1 . . ?
C81 C90 H90A 108.1 . . ?
C91 C90 H90B 108.1 . . ?
C81 C90 H90B 108.1 . . ?
H90A C90 H90B 107.3 . . ?
O7 C91 C90 107.1(4) . . ?
O7 C91 H91A 110.3 . . ?
C90 C91 H91A 110.3 . . ?
O7 C91 H91B 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.5 . . ?
O7 C92 C93 105.5(5) . . ?
O7 C92 H92A 110.6 . . ?
C93 C92 H92A 110.6 . . ?
O7 C92 H92B 110.6 . . ?
C93 C92 H92B 110.6 . . ?
H92A C92 H92B 108.8 . . ?
O8 C93 C92 114.6(5) . . ?
O8 C93 H93A 108.6 . . ?
C92 C93 H93A 108.6 . . ?
O8 C93 H93B 108.6 . . ?
C92 C93 H93B 108.6 . . ?
H93A C93 H93B 107.6 . . ?
O8 C94 C95 107.1(5) . . ?
O8 C94 H94A 110.3 . . ?
C95 C94 H94A 110.3 . . ?
O8 C94 H94B 110.3 . . ?
C95 C94 H94B 110.3 . . ?
H94A C94 H94B 108.5 . . ?
C100 C95 C96 118.4(5) . . ?
C100 C95 C94 122.7(6) . . ?
C96 C95 C94 118.9(6) . . ?
C97 C96 C95 120.5(5) . . ?
C97 C96 H96A 119.7 . . ?
C95 C96 H96A 119.7 . . ?
C98 C97 C96 119.2(5) . . ?
C98 C97 C122 121.3(6) . . ?
C96 C97 C122 119.5(5) . . ?
C97 C98 C99 121.4(6) . . ?
C97 C98 H98A 119.3 . . ?
C99 C98 H98A 119.3 . . ?
C100 C99 C98 117.2(5) . . ?
C100 C99 C144 122.2(5) . . ?
C98 C99 C144 120.6(6) . . ?
C95 C100 C99 123.3(5) . . ?
C95 C100 H100 118.4 . . ?
C99 C100 H100 118.4 . . ?
N9 C101 C102 122.6(5) . . ?
N9 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C101 C102 C103 120.3(5) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 118.7(5) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
C103 C104 C105 119.8(5) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
N9 C105 C104 121.4(5) . . ?
N9 C105 C106 113.6(4) . . ?
C104 C105 C106 124.9(5) . . ?
N10 C106 C107 122.8(4) . . ?
N10 C106 C105 113.6(4) . . ?
C107 C106 C105 123.5(4) . . ?
C106 C107 C108 119.6(4) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C113 C108 C107 117.3(5) . . ?
C113 C108 C109 119.2(5) . . ?
C107 C108 C109 123.5(5) . . ?
C108 C109 C110 108.2(4) . . ?
C108 C109 C118 116.6(5) . . ?
C110 C109 C118 113.6(5) . . ?
C108 C109 H109 105.9 . . ?
C110 C109 H109 105.9 . . ?
C118 C109 H109 105.9 . . ?
C109 C110 C111 111.4(5) . . ?
C109 C110 C115 111.8(5) . . ?
C111 C110 C115 87.3(5) . . ?
C109 C110 H110 114.5 . . ?
C111 C110 H110 114.5 . . ?
C115 C110 H110 114.5 . . ?
C110 C111 C112 85.3(4) . . ?
C110 C111 H111 114.4 . . ?
C112 C111 H111 114.4 . . ?
C110 C111 H311 114.4 . . ?
C112 C111 H311 114.4 . . ?
H111 C111 H311 111.6 . . ?
C113 C112 C115 109.4(5) . . ?
C113 C112 C111 104.4(4) . . ?
C115 C112 C111 87.6(4) . . ?
C113 C112 H112 117.1 . . ?
C115 C112 H112 117.1 . . ?
C111 C112 H112 117.1 . . ?
C114 C113 C108 120.1(5) . . ?
C114 C113 C112 122.4(4) . . ?
C108 C113 C112 117.6(4) . . ?
N10 C114 C113 122.5(4) . . ?
N10 C114 H114 118.7 . . ?
C113 C114 H114 118.7 . . ?
C117 C115 C112 119.8(6) . . ?
C117 C115 C116 108.0(7) . . ?
C112 C115 C116 111.8(6) . . ?
C117 C115 C110 119.1(6) . . ?
C112 C115 C110 86.0(4) . . ?
C116 C115 C110 110.9(6) . . ?
C115 C116 H116 109.5 . . ?
C115 C116 H316 109.5 . . ?
H116 C116 H316 109.5 . . ?
C115 C116 H416 109.5 . . ?
H116 C116 H416 109.5 . . ?
H316 C116 H416 109.5 . . ?
C115 C117 H117 109.5 . . ?
C115 C117 H317 109.5 . . ?
H117 C117 H317 109.5 . . ?
C115 C117 H417 109.5 . . ?
H117 C117 H417 109.5 . . ?
H317 C117 H417 109.5 . . ?
C119 C118 C109 116.9(5) . . ?
C119 C118 H118 108.1 . . ?
C109 C118 H118 108.1 . . ?
C119 C118 H318 108.1 . . ?
C109 C118 H318 108.1 . . ?
H118 C118 H318 107.3 . . ?
O9 C119 C118 107.9(4) . . ?
O9 C119 H119 110.1 . . ?
C118 C119 H119 110.1 . . ?
O9 C119 H319 110.1 . . ?
C118 C119 H319 110.1 . . ?
H119 C119 H319 108.4 . . ?
O9 C120 C121 107.7(4) . . ?
O9 C120 H120 110.2 . . ?
C121 C120 H120 110.2 . . ?
O9 C120 H320 110.2 . . ?
C121 C120 H320 110.2 . . ?
H120 C120 H320 108.5 . . ?
O10 C121 C120 114.2(4) . . ?
O10 C121 H121 108.7 . . ?
C120 C121 H121 108.7 . . ?
O10 C121 H321 108.7 . . ?
C120 C121 H321 108.7 . . ?
H121 C121 H321 107.6 . . ?
O10 C122 C97 107.4(4) . . ?
O10 C122 H122 110.2 . . ?
C97 C122 H122 110.2 . . ?
O10 C122 H322 110.2 . . ?
C97 C122 H322 110.2 . . ?
H122 C122 H322 108.5 . . ?
N11 C123 C124 122.4(5) . . ?
N11 C123 H123 118.8 . . ?
C124 C123 H123 118.8 . . ?
C123 C124 C125 120.7(5) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 118.2(5) . . ?
C124 C125 H125 120.9 . . ?
C126 C125 H125 120.9 . . ?
C125 C126 C127 118.8(5) . . ?
C125 C126 H126 120.6 . . ?
C127 C126 H126 120.6 . . ?
N11 C127 C126 122.7(4) . . ?
N11 C127 C128 113.7(4) . . ?
C126 C127 C128 123.6(4) . . ?
N12 C128 C129 122.5(4) . . ?
N12 C128 C127 113.1(4) . . ?
C129 C128 C127 124.2(4) . . ?
C128 C129 C130 120.3(4) . . ?
C128 C129 H129 119.8 . . ?
C130 C129 H129 119.8 . . ?
C129 C130 C135 116.6(4) . . ?
C129 C130 C131 124.0(4) . . ?
C135 C130 C131 119.2(4) . . ?
C130 C131 C132 108.8(4) . . ?
C130 C131 C140 115.0(5) . . ?
C132 C131 C140 115.2(5) . . ?
C130 C131 H131 105.7 . . ?
C132 C131 H131 105.7 . . ?
C140 C131 H131 105.7 . . ?
C131 C132 C137 112.0(4) . . ?
C131 C132 C133 110.0(5) . . ?
C137 C132 C133 88.1(4) . . ?
C131 C132 H132 114.7 . . ?
C137 C132 H132 114.7 . . ?
C133 C132 H132 114.7 . . ?
C134 C133 C132 85.0(4) . . ?
C134 C133 H133 114.5 . . ?
C132 C133 H133 114.5 . . ?
C134 C133 H333 114.5 . . ?
C132 C133 H333 114.5 . . ?
H133 C133 H333 111.6 . . ?
C135 C134 C133 105.9(4) . . ?
C135 C134 C137 108.8(4) . . ?
C133 C134 C137 89.1(4) . . ?
C135 C134 H134 116.5 . . ?
C133 C134 H134 116.5 . . ?
C137 C134 H134 116.5 . . ?
C136 C135 C130 120.5(4) . . ?
C136 C135 C134 123.0(4) . . ?
C130 C135 C134 116.5(4) . . ?
N12 C136 C135 122.1(4) . . ?
N12 C136 H136 118.9 . . ?
C135 C136 H136 118.9 . . ?
C139 C137 C138 109.6(6) . . ?
C139 C137 C134 112.2(5) . . ?
C138 C137 C134 117.6(4) . . ?
C139 C137 C132 110.7(5) . . ?
C138 C137 C132 120.3(5) . . ?
C134 C137 C132 84.5(4) . . ?
C137 C138 H138 109.5 . . ?
C137 C138 H338 109.5 . . ?
H138 C138 H338 109.5 . . ?
C137 C138 H438 109.5 . . ?
H138 C138 H438 109.5 . . ?
H338 C138 H438 109.5 . . ?
C137 C139 H139 109.5 . . ?
C137 C139 H339 109.5 . . ?
H139 C139 H339 109.5 . . ?
C137 C139 H439 109.5 . . ?
H139 C139 H439 109.5 . . ?
H339 C139 H439 109.5 . . ?
C141 C140 C131 117.5(5) . . ?
C141 C140 H140 107.9 . . ?
C131 C140 H140 107.9 . . ?
C141 C140 H340 107.9 . . ?
C131 C140 H340 107.9 . . ?
H140 C140 H340 107.2 . . ?
O11 C141 C140 107.9(4) . . ?
O11 C141 H141 110.1 . . ?
C140 C141 H141 110.1 . . ?
O11 C141 H341 110.1 . . ?
C140 C141 H341 110.1 . . ?
H141 C141 H341 108.4 . . ?
O11 C142 C143 109.0(5) . . ?
O11 C142 H142 109.9 . . ?
C143 C142 H142 109.9 . . ?
O11 C142 H342 109.9 . . ?
C143 C142 H342 109.9 . . ?
H142 C142 H342 108.3 . . ?
O12 C143 C142 113.4(5) . . ?
O12 C143 H143 108.9 . . ?
C142 C143 H143 108.9 . . ?
O12 C143 H343 108.9 . . ?
C142 C143 H343 108.9 . . ?
H143 C143 H343 107.7 . . ?
O12 C144 C99 108.4(4) . . ?
O12 C144 H144 110.0 . . ?
C99 C144 H144 110.0 . . ?
O12 C144 H344 110.0 . . ?
C99 C144 H344 110.0 . . ?
H144 C144 H344 108.4 . . ?
Cl1 C145 Cl2 111.1(4) . . ?
Cl1 C145 H145 109.4 . . ?
Cl2 C145 H145 109.4 . . ?
Cl1 C145 H345 109.4 . . ?
Cl2 C145 H345 109.4 . . ?
H145 C145 H345 108.0 . . ?
Cl4 C146 Cl3 122.4(7) . . ?
Cl4 C146 Cl4A 26.4(4) . . ?
Cl3 C146 Cl4A 96.4(6) . . ?
Cl4 C146 H146 106.7 . . ?
Cl3 C146 H146 106.7 . . ?
Cl4A C146 H146 123.3 . . ?
Cl4 C146 H346 106.7 . . ?
Cl3 C146 H346 106.7 . . ?
Cl4A C146 H346 115.2 . . ?
H146 C146 H346 106.6 . . ?
Cl4 C146 H446 102.2 . . ?
Cl3 C146 H446 112.3 . . ?
Cl4A C146 H446 112.6 . . ?
H146 C146 H446 105.2 . . ?
H346 C146 H446 5.7 . . ?
Cl4 C146 H546 95.7 . . ?
Cl3 C146 H546 112.6 . . ?
Cl4A C146 H546 112.4 . . ?
H146 C146 H546 11.1 . . ?
H346 C146 H546 112.3 . . ?
H446 C146 H546 109.9 . . ?
Cl5 C147 Cl6 115.0(6) . . ?
Cl5 C147 H147 108.5 . . ?
Cl6 C147 H147 108.5 . . ?
Cl5 C147 H347 108.5 . . ?
Cl6 C147 H347 108.5 . . ?
H147 C147 H347 107.5 . . ?
Cl7 C148 Cl8A 121.0(8) . . ?
Cl7 C148 Cl8 99.7(7) . . ?
Cl8A C148 Cl8 42.8(6) . . ?
Cl7 C148 H148 111.8 . . ?
Cl8A C148 H148 123.2 . . ?
Cl8 C148 H148 111.8 . . ?
Cl7 C148 H348 111.8 . . ?
Cl8A C148 H348 69.4 . . ?
Cl8 C148 H348 111.8 . . ?
H148 C148 H348 109.6 . . ?
Cl7 C148 H448 107.6 . . ?
Cl8A C148 H448 111.1 . . ?
Cl8 C148 H448 86.2 . . ?
H148 C148 H448 27.8 . . ?
H348 C148 H448 132.3 . . ?
Cl7 C148 H548 106.2 . . ?
Cl8A C148 H548 102.8 . . ?
Cl8 C148 H548 145.1 . . ?
H148 C148 H548 79.9 . . ?
H348 C148 H548 36.2 . . ?
H448 C148 H548 107.3 . . ?
Cl10 C149 Cl9 111.1(4) . . ?
Cl10 C149 H149 109.4 . . ?
Cl9 C149 H149 109.4 . . ?
Cl10 C149 H349 109.4 . . ?
Cl9 C149 H349 109.4 . . ?
H149 C149 H349 108.0 . . ?
O13 C150 C157 113.1(9) . . ?
O13 C150 C156 104.6(8) . . ?
C157 C150 C156 99.1(9) . . ?
O13 C150 H150 113.0 . . ?
C157 C150 H150 113.0 . . ?
C156 C150 H150 113.0 . . ?
C150 C156 H156 109.5 . . ?
C150 C156 H356 109.5 . . ?
H156 C156 H356 109.5 . . ?
C150 C156 H456 109.5 . . ?
H156 C156 H456 109.5 . . ?
H356 C156 H456 109.5 . . ?
C150 C157 H157 109.5 . . ?
C150 C157 H357 109.5 . . ?
H157 C157 H357 109.5 . . ?
C150 C157 H457 109.5 . . ?
H157 C157 H457 109.5 . . ?
H357 C157 H457 109.5 . . ?
C155 C153 O13 108.9(10) . . ?
C155 C153 C154 112.4(10) . . ?
O13 C153 C154 105.3(9) . . ?
C155 C153 H153 110.0 . . ?
O13 C153 H153 110.0 . . ?
C154 C153 H153 110.0 . . ?
C153 C154 H154 109.5 . . ?
C153 C154 H354 109.5 . . ?
H154 C154 H354 109.5 . . ?
C153 C154 H454 109.5 . . ?
H154 C154 H454 109.5 . . ?
H354 C154 H454 109.5 . . ?
C153 C155 H155 109.5 . . ?
C153 C155 H355 109.5 . . ?
H155 C155 H355 109.5 . . ?
C153 C155 H455 109.5 . . ?
H155 C155 H455 109.5 . . ?
H355 C155 H455 109.5 . . ?
C5 N1 C1 118.0(4) . . ?
C5 N1 Fe1 114.1(3) . . ?
C1 N1 Fe1 127.3(3) . . ?
C14 N2 C6 117.0(4) . . ?
C14 N2 Fe1 127.9(3) . . ?
C6 N2 Fe1 114.3(3) . . ?
C29 N3 C33 118.1(4) . . ?
C29 N3 Fe1 127.1(3) . . ?
C33 N3 Fe1 114.0(3) . . ?
C42 N4 C34 116.5(4) . . ?
C42 N4 Fe1 127.3(3) . . ?
C34 N4 Fe1 113.6(3) . . ?
C51 N5 C55 117.0(4) . . ?
C51 N5 Fe1 127.4(3) . . ?
C55 N5 Fe1 115.5(3) . . ?
C64 N6 C56 117.2(4) . . ?
C64 N6 Fe1 126.2(3) . . ?
C56 N6 Fe1 115.3(3) . . ?
C73 N7 C77 117.1(4) . . ?
C73 N7 Fe2 127.4(3) . . ?
C77 N7 Fe2 114.7(3) . . ?
C78 N8 C86 116.8(4) . . ?
C78 N8 Fe2 114.6(3) . . ?
C86 N8 Fe2 127.7(3) . . ?
C105 N9 C101 117.2(4) . . ?
C105 N9 Fe2 114.8(3) . . ?
C101 N9 Fe2 127.4(4) . . ?
C106 N10 C114 117.4(4) . . ?
C106 N10 Fe2 114.4(3) . . ?
C114 N10 Fe2 127.0(3) . . ?
C127 N11 C123 117.3(4) . . ?
C127 N11 Fe2 115.3(3) . . ?
C123 N11 Fe2 127.3(3) . . ?
C136 N12 C128 117.7(4) . . ?
C136 N12 Fe2 125.6(3) . . ?
C128 N12 Fe2 114.7(3) . . ?
C20 O1 C19 115.1(5) . . ?
C22 O2 C21 114.6(5) . . ?
C48 O3 C47 113.8(4) . . ?
C49 O4 C50 112.7(4) . . ?
C69 O5 C70 111.9(4) . . ?
C72 O6 C71 112.8(4) . . ?
C91 O7 C92 111.7(4) . . ?
C93 O8 C94 111.4(5) . . ?
C120 O9 C119 112.1(4) . . ?
C122 O10 C121 113.5(4) . . ?
C142 O11 C141 112.8(4) . . ?
C144 O12 C143 112.6(5) . . ?
C153 O13 C150 115.6(7) . . ?
F5 P1 F4 90.1(3) . . ?
F5 P1 F6 178.3(3) . . ?
F4 P1 F6 91.6(3) . . ?
F5 P1 F2 90.2(3) . . ?
F4 P1 F2 179.0(3) . . ?
F6 P1 F2 88.1(3) . . ?
F5 P1 F1 90.1(3) . . ?
F4 P1 F1 89.2(3) . . ?
F6 P1 F1 89.4(2) . . ?
F2 P1 F1 89.8(2) . . ?
F5 P1 F3 91.9(3) . . ?
F4 P1 F3 90.3(3) . . ?
F6 P1 F3 88.6(2) . . ?
F2 P1 F3 90.7(2) . . ?
F1 P1 F3 177.9(3) . . ?
F10 P2 F12 90.9(4) . . ?
F10 P2 F7 178.6(4) . . ?
F12 P2 F7 90.2(3) . . ?
F10 P2 F9 89.6(4) . . ?
F12 P2 F9 179.5(4) . . ?
F7 P2 F9 89.3(3) . . ?
F10 P2 F8 89.9(2) . . ?
F12 P2 F8 89.7(2) . . ?
F7 P2 F8 89.3(2) . . ?
F9 P2 F8 90.5(2) . . ?
F10 P2 F11 90.2(2) . . ?
F12 P2 F11 90.7(2) . . ?
F7 P2 F11 90.5(2) . . ?
F9 P2 F11 89.1(2) . . ?
F8 P2 F11 179.5(3) . . ?
F15 P3 F13 89.3(3) . . ?
F15 P3 F14 91.1(3) . . ?
F13 P3 F14 178.7(3) . . ?
F15 P3 F18 90.3(3) . . ?
F13 P3 F18 90.2(3) . . ?
F14 P3 F18 91.1(3) . . ?
F15 P3 F16 90.2(3) . . ?
F13 P3 F16 88.9(3) . . ?
F14 P3 F16 89.8(3) . . ?
F18 P3 F16 179.0(3) . . ?
F15 P3 F17 178.1(3) . . ?
F13 P3 F17 90.5(3) . . ?
F14 P3 F17 89.0(3) . . ?
F18 P3 F17 91.7(3) . . ?
F16 P3 F17 87.9(2) . . ?
N6 Fe1 N2 96.00(15) . . ?
N6 Fe1 N5 81.77(15) . . ?
N2 Fe1 N5 87.01(14) . . ?
N6 Fe1 N1 177.04(15) . . ?
N2 Fe1 N1 82.26(15) . . ?
N5 Fe1 N1 95.73(15) . . ?
N6 Fe1 N3 85.92(15) . . ?
N2 Fe1 N3 176.85(15) . . ?
N5 Fe1 N3 95.75(15) . . ?
N1 Fe1 N3 95.94(15) . . ?
N6 Fe1 N4 98.91(15) . . ?
N2 Fe1 N4 95.30(15) . . ?
N5 Fe1 N4 177.50(16) . . ?
N1 Fe1 N4 83.66(14) . . ?
N3 Fe1 N4 81.92(15) . . ?
N11 Fe2 N12 81.59(16) . . ?
N11 Fe2 N9 96.43(16) . . ?
N12 Fe2 N9 177.68(18) . . ?
N11 Fe2 N10 86.69(16) . . ?
N12 Fe2 N10 96.79(15) . . ?
N9 Fe2 N10 81.86(16) . . ?
N11 Fe2 N8 175.23(16) . . ?
N12 Fe2 N8 96.88(15) . . ?
N9 Fe2 N8 85.19(15) . . ?
N10 Fe2 N8 98.00(15) . . ?
N11 Fe2 N7 93.78(16) . . ?
N12 Fe2 N7 84.01(15) . . ?
N9 Fe2 N7 97.35(16) . . ?
N10 Fe2 N7 179.13(16) . . ?
N8 Fe2 N7 81.55(16) . . ?
F21 P4 F24 91.5(9) . . ?
F21 P4 F19 80.2(9) . . ?
F24 P4 F19 111.9(12) . . ?
F21 P4 F20 173.5(13) . . ?
F24 P4 F20 91.4(10) . . ?
F19 P4 F20 104.1(10) . . ?
F21 P4 F23 87.4(9) . . ?
F24 P4 F23 165.7(11) . . ?
F19 P4 F23 82.0(9) . . ?
F20 P4 F23 88.4(9) . . ?
F21 P4 F22 88.5(9) . . ?
F24 P4 F22 80.7(9) . . ?
F19 P4 F22 163.1(11) . . ?
F20 P4 F22 86.2(9) . . ?
F23 P4 F22 85.0(9) . . ?
F24A P4A F19A 93.9(9) . . ?
F24A P4A F20A 166.0(10) . . ?
F19A P4A F20A 89.4(8) . . ?
F24A P4A F22A 81.4(9) . . ?
F19A P4A F22A 174.5(11) . . ?
F20A P4A F22A 94.5(9) . . ?
F24A P4A F21A 73.2(8) . . ?
F19A P4A F21A 87.5(9) . . ?
F20A P4A F21A 93.4(9) . . ?
F22A P4A F21A 88.4(8) . . ?
F24A P4A F23A 106.2(9) . . ?
F19A P4A F23A 86.7(8) . . ?
F20A P4A F23A 87.5(8) . . ?
F22A P4A F23A 97.3(9) . . ?
F21A P4A F23A 174.2(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.359(6) . ?
C1 C2 1.388(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.358(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.368(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.401(7) . ?
C4 H4A 0.9500 . ?
C5 N1 1.347(6) . ?
C5 C6 1.472(6) . ?
C6 N2 1.359(6) . ?
C6 C7 1.368(7) . ?
C7 C8 1.388(7) . ?
C7 H7A 0.9500 . ?
C8 C13 1.401(7) . ?
C8 C9 1.518(7) . ?
C9 C18 1.529(8) . ?
C9 C10 1.533(8) . ?
C9 H9A 1.0000 . ?
C10 C11 1.559(10) . ?
C10 C15 1.566(10) . ?
C10 H10A 1.0000 . ?
C11 C12 1.547(7) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.508(6) . ?
C12 C15 1.579(9) . ?
C12 H12A 1.0000 . ?
C13 C14 1.383(7) . ?
C14 N2 1.346(6) . ?
C14 H14A 0.9500 . ?
C15 C17 1.540(9) . ?
C15 C16 1.549(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17A 0.9800 . ?
C18 C19 1.461(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.417(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O1 1.406(7) . ?
C20 C21 1.511(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O2 1.423(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O2 1.415(8) . ?
C22 C23 1.505(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.395(7) . ?
C23 C24 1.431(8) . ?
C24 C25 1.370(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(7) . ?
C25 C50 1.499(8) . ?
C26 C27 1.391(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(8) . ?
C27 C72 1.491(8) . ?
C28 H28A 0.9500 . ?
C29 N3 1.349(6) . ?
C29 C30 1.386(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.379(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.382(7) . ?
C32 H32A 0.9500 . ?
C33 N3 1.362(6) . ?
C33 C34 1.465(6) . ?
C34 N4 1.362(6) . ?
C34 C35 1.368(6) . ?
C35 C36 1.380(6) . ?
C35 H35A 0.9500 . ?
C36 C41 1.404(6) . ?
C36 C37 1.531(6) . ?
C37 C46 1.520(7) . ?
C37 C38 1.536(6) . ?
C37 H37A 1.0000 . ?
C38 C39 1.550(7) . ?
C38 C43 1.572(7) . ?
C38 H38A 1.0000 . ?
C39 C40 1.544(7) . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.496(6) . ?
C40 C43 1.571(6) . ?
C40 H40A 1.0000 . ?
C41 C42 1.366(6) . ?
C42 N4 1.355(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.509(7) . ?
C43 C45 1.538(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45A 0.9800 . ?
C46 C47 1.515(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O3 1.419(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O3 1.416(6) . ?
C48 C49 1.516(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O4 1.427(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O4 1.438(6) . ?
C50 H50B 0.9900 . ?
C50 H50A 0.9900 . ?
C51 N5 1.360(6) . ?
C51 C52 1.363(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.395(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.367(6) . ?
C54 H54A 0.9500 . ?
C55 N5 1.365(6) . ?
C55 C56 1.474(6) . ?
C56 N6 1.360(6) . ?
C56 C57 1.384(6) . ?
C57 C58 1.375(6) . ?
C57 H57A 0.9500 . ?
C58 C63 1.403(6) . ?
C58 C59 1.518(6) . ?
C59 C60 1.533(7) . ?
C59 C68 1.549(7) . ?
C59 H59A 1.0000 . ?
C60 C61 1.555(7) . ?
C60 C65 1.575(7) . ?
C60 H60A 1.0000 . ?
C61 C62 1.560(6) . ?
C61 H61B 0.9900 . ?
C61 H61A 0.9900 . ?
C62 C63 1.505(6) . ?
C62 C65 1.567(7) . ?
C62 H62A 1.0000 . ?
C63 C64 1.380(6) . ?
C64 N6 1.342(6) . ?
C64 H64A 0.9500 . ?
C65 C67 1.512(8) . ?
C65 C66 1.531(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67C 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67A 0.9800 . ?
C68 C69 1.511(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 O5 1.423(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 O5 1.428(7) . ?
C70 C71 1.493(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O6 1.419(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O6 1.417(7) . ?
C72 H72B 0.9900 . ?
C72 H72A 0.9900 . ?
C73 N7 1.352(6) . ?
C73 C74 1.382(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.355(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.386(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.379(7) . ?
C76 H76A 0.9500 . ?
C77 N7 1.365(6) . ?
C77 C78 1.466(6) . ?
C78 N8 1.357(6) . ?
C78 C79 1.374(7) . ?
C79 C80 1.383(6) . ?
C79 H79A 0.9500 . ?
C80 C85 1.398(7) . ?
C80 C81 1.516(6) . ?
C81 C90 1.525(7) . ?
C81 C82 1.532(7) . ?
C81 H81A 1.0000 . ?
C82 C83 1.568(7) . ?
C82 C87 1.579(7) . ?
C82 H82A 1.0000 . ?
C83 C84 1.566(7) . ?
C83 H83B 0.9900 . ?
C83 H83A 0.9900 . ?
C84 C85 1.501(6) . ?
C84 C87 1.567(7) . ?
C84 H84A 1.0000 . ?
C85 C86 1.374(7) . ?
C86 N8 1.369(5) . ?
C86 H86A 0.9500 . ?
C87 C89 1.522(7) . ?
C87 C88 1.537(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.522(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O7 1.418(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 O7 1.443(6) . ?
C92 C93 1.510(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O8 1.411(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O8 1.419(7) . ?
C94 C95 1.506(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C100 1.368(8) . ?
C95 C96 1.400(8) . ?
C96 C97 1.395(9) . ?
C96 H96A 0.9500 . ?
C97 C98 1.377(8) . ?
C97 C122 1.500(8) . ?
C98 C99 1.411(8) . ?
C98 H98A 0.9500 . ?
C99 C100 1.381(9) . ?
C99 C144 1.503(8) . ?
C100 H100 0.9500 . ?
C101 N9 1.360(6) . ?
C101 C102 1.367(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.367(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.366(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.402(7) . ?
C104 H104 0.9500 . ?
C105 N9 1.359(7) . ?
C105 C106 1.470(7) . ?
C106 N10 1.350(6) . ?
C106 C107 1.380(7) . ?
C107 C108 1.400(8) . ?
C107 H107 0.9500 . ?
C108 C113 1.386(7) . ?
C108 C109 1.511(7) . ?
C109 C110 1.521(8) . ?
C109 C118 1.534(7) . ?
C109 H109 1.0000 . ?
C110 C111 1.559(9) . ?
C110 C115 1.560(9) . ?
C110 H110 1.0000 . ?
C111 C112 1.565(7) . ?
C111 H111 0.9900 . ?
C111 H311 0.9900 . ?
C112 C113 1.510(7) . ?
C112 C115 1.544(8) . ?
C112 H112 1.0000 . ?
C113 C114 1.380(7) . ?
C114 N10 1.355(6) . ?
C114 H114 0.9500 . ?
C115 C117 1.466(11) . ?
C115 C116 1.546(10) . ?
C116 H116 0.9800 . ?
C116 H316 0.9800 . ?
C116 H416 0.9800 . ?
C117 H117 0.9800 . ?
C117 H317 0.9800 . ?
C117 H417 0.9800 . ?
C118 C119 1.496(9) . ?
C118 H118 0.9900 . ?
C118 H318 0.9900 . ?
C119 O9 1.418(7) . ?
C119 H119 0.9900 . ?
C119 H319 0.9900 . ?
C120 O9 1.412(7) . ?
C120 C121 1.510(8) . ?
C120 H120 0.9900 . ?
C120 H320 0.9900 . ?
C121 O10 1.423(6) . ?
C121 H121 0.9900 . ?
C121 H321 0.9900 . ?
C122 O10 1.420(6) . ?
C122 H122 0.9900 . ?
C122 H322 0.9900 . ?
C123 N11 1.366(6) . ?
C123 C124 1.367(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.387(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.405(7) . ?
C126 H126 0.9500 . ?
C127 N11 1.356(6) . ?
C127 C128 1.469(6) . ?
C128 N12 1.362(6) . ?
C128 C129 1.367(6) . ?
C129 C130 1.401(7) . ?
C129 H129 0.9500 . ?
C130 C135 1.403(7) . ?
C130 C131 1.512(7) . ?
C131 C132 1.527(8) . ?
C131 C140 1.530(8) . ?
C131 H131 1.0000 . ?
C132 C137 1.570(9) . ?
C132 C133 1.575(8) . ?
C132 H132 1.0000 . ?
C133 C134 1.549(7) . ?
C133 H133 0.9900 . ?
C133 H333 0.9900 . ?
C134 C135 1.513(7) . ?
C134 C137 1.568(8) . ?
C134 H134 1.0000 . ?
C135 C136 1.375(6) . ?
C136 N12 1.356(6) . ?
C136 H136 0.9500 . ?
C137 C139 1.501(9) . ?
C137 C138 1.528(9) . ?
C138 H138 0.9800 . ?
C138 H338 0.9800 . ?
C138 H438 0.9800 . ?
C139 H139 0.9800 . ?
C139 H339 0.9800 . ?
C139 H439 0.9800 . ?
C140 C141 1.524(9) . ?
C140 H140 0.9900 . ?
C140 H340 0.9900 . ?
C141 O11 1.432(7) . ?
C141 H141 0.9900 . ?
C141 H341 0.9900 . ?
C142 O11 1.432(8) . ?
C142 C143 1.497(9) . ?
C142 H142 0.9900 . ?
C142 H342 0.9900 . ?
C143 O12 1.437(7) . ?
C143 H143 0.9900 . ?
C143 H343 0.9900 . ?
C144 O12 1.404(7) . ?
C144 H144 0.9900 . ?
C144 H344 0.9900 . ?
C145 Cl1 1.748(8) . ?
C145 Cl2 1.753(8) . ?
C145 H145 0.9900 . ?
C145 H345 0.9900 . ?
C146 Cl4 1.662(10) . ?
C146 Cl3 1.724(10) . ?
C146 Cl4A 2.060(14) . ?
C146 H146 0.9900 . ?
C146 H346 0.9900 . ?
C146 H446 0.9900 . ?
C146 H546 0.9900 . ?
C147 Cl5 1.721(12) . ?
C147 Cl6 1.730(13) . ?
C147 H147 0.9900 . ?
C147 H347 0.9900 . ?
C148 Cl7 1.737(10) . ?
C148 Cl8A 1.746(14) . ?
C148 Cl8 1.766(16) . ?
C148 H148 0.9900 . ?
C148 H348 0.9900 . ?
C148 H448 0.9900 . ?
C148 H548 0.9900 . ?
C149 Cl10 1.745(9) . ?
C149 Cl9 1.772(8) . ?
C149 H149 0.9900 . ?
C149 H349 0.9900 . ?
C150 O13 1.483(12) . ?
C150 C157 1.491(12) . ?
C150 C156 1.595(13) . ?
C150 H150 1.0000 . ?
C156 H156 0.9800 . ?
C156 H356 0.9800 . ?
C156 H456 0.9800 . ?
C157 H157 0.9800 . ?
C157 H357 0.9800 . ?
C157 H457 0.9800 . ?
C153 C155 1.360(12) . ?
C153 O13 1.414(12) . ?
C153 C154 1.508(12) . ?
C153 H153 1.0000 . ?
C154 H154 0.9800 . ?
C154 H354 0.9800 . ?
C154 H454 0.9800 . ?
C155 H155 0.9800 . ?
C155 H355 0.9800 . ?
C155 H455 0.9800 . ?
N1 Fe1 1.969(4) . ?
N2 Fe1 1.959(4) . ?
N3 Fe1 1.973(4) . ?
N4 Fe1 1.976(4) . ?
N5 Fe1 1.961(4) . ?
N6 Fe1 1.951(4) . ?
N7 Fe2 1.975(4) . ?
N8 Fe2 1.974(4) . ?
N9 Fe2 1.960(4) . ?
N10 Fe2 1.965(4) . ?
N11 Fe2 1.959(4) . ?
N12 Fe2 1.960(4) . ?
F1 P1 1.598(4) . ?
F2 P1 1.587(4) . ?
F3 P1 1.603(4) . ?
F4 P1 1.580(4) . ?
F5 P1 1.575(4) . ?
F6 P1 1.585(4) . ?
F7 P2 1.584(4) . ?
F8 P2 1.598(4) . ?
F9 P2 1.593(4) . ?
F10 P2 1.574(4) . ?
F11 P2 1.601(4) . ?
F12 P2 1.581(4) . ?
F13 P3 1.564(5) . ?
F14 P3 1.575(4) . ?
F15 P3 1.555(4) . ?
F16 P3 1.589(4) . ?
F17 P3 1.601(4) . ?
F18 P3 1.578(5) . ?
P4 F21 1.540(13) . ?
P4 F24 1.544(14) . ?
P4 F19 1.567(14) . ?
P4 F20 1.583(14) . ?
P4 F23 1.613(14) . ?
P4 F22 1.613(14) . ?
P4A F24A 1.521(13) . ?
P4A F19A 1.550(13) . ?
P4A F20A 1.578(13) . ?
P4A F22A 1.596(13) . ?
P4A F21A 1.600(13) . ?
P4A F23A 1.613(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(7) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
C3 C4 C5 C6 -176.0(4) . . . . ?
N1 C5 C6 N2 -13.4(5) . . . . ?
C4 C5 C6 N2 163.4(4) . . . . ?
N1 C5 C6 C7 164.1(4) . . . . ?
C4 C5 C6 C7 -19.1(7) . . . . ?
N2 C6 C7 C8 -3.2(7) . . . . ?
C5 C6 C7 C8 179.5(4) . . . . ?
C6 C7 C8 C13 -2.6(7) . . . . ?
C6 C7 C8 C9 171.1(5) . . . . ?
C7 C8 C9 C18 45.8(7) . . . . ?
C13 C8 C9 C18 -140.6(5) . . . . ?
C7 C8 C9 C10 175.8(5) . . . . ?
C13 C8 C9 C10 -10.6(7) . . . . ?
C8 C9 C10 C11 -41.2(7) . . . . ?
C18 C9 C10 C11 89.2(6) . . . . ?
C8 C9 C10 C15 54.5(7) . . . . ?
C18 C9 C10 C15 -175.2(5) . . . . ?
C9 C10 C11 C12 85.0(5) . . . . ?
C15 C10 C11 C12 -26.9(4) . . . . ?
C10 C11 C12 C13 -81.5(5) . . . . ?
C10 C11 C12 C15 26.6(4) . . . . ?
C7 C8 C13 C14 5.4(7) . . . . ?
C9 C8 C13 C14 -168.6(4) . . . . ?
C7 C8 C13 C12 -175.8(4) . . . . ?
C9 C8 C13 C12 10.1(7) . . . . ?
C11 C12 C13 C14 -139.3(5) . . . . ?
C15 C12 C13 C14 128.1(5) . . . . ?
C11 C12 C13 C8 41.9(6) . . . . ?
C15 C12 C13 C8 -50.6(6) . . . . ?
C8 C13 C14 N2 -2.6(6) . . . . ?
C12 C13 C14 N2 178.7(4) . . . . ?
C9 C10 C15 C17 164.6(6) . . . . ?
C11 C10 C15 C17 -84.6(7) . . . . ?
C9 C10 C15 C16 33.2(8) . . . . ?
C11 C10 C15 C16 144.0(6) . . . . ?
C9 C10 C15 C12 -84.4(6) . . . . ?
C11 C10 C15 C12 26.3(4) . . . . ?
C13 C12 C15 C17 -170.0(6) . . . . ?
C11 C12 C15 C17 84.8(7) . . . . ?
C13 C12 C15 C16 -42.4(6) . . . . ?
C11 C12 C15 C16 -147.5(5) . . . . ?
C13 C12 C15 C10 78.6(5) . . . . ?
C11 C12 C15 C10 -26.6(4) . . . . ?
C8 C9 C18 C19 69.1(7) . . . . ?
C10 C9 C18 C19 -57.9(7) . . . . ?
C9 C18 C19 O1 -65.1(6) . . . . ?
O1 C20 C21 O2 72.1(6) . . . . ?
O2 C22 C23 C28 94.6(6) . . . . ?
O2 C22 C23 C24 -83.5(7) . . . . ?
C28 C23 C24 C25 -2.6(7) . . . . ?
C22 C23 C24 C25 175.5(5) . . . . ?
C23 C24 C25 C26 1.8(7) . . . . ?
C23 C24 C25 C50 179.3(4) . . . . ?
C24 C25 C26 C27 0.2(7) . . . . ?
C50 C25 C26 C27 -177.3(5) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C25 C26 C27 C72 177.8(5) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C72 C27 C28 C23 -178.7(5) . . . . ?
C24 C23 C28 C27 1.6(7) . . . . ?
C22 C23 C28 C27 -176.5(5) . . . . ?
N3 C29 C30 C31 2.7(7) . . . . ?
C29 C30 C31 C32 -1.5(8) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 N3 1.9(7) . . . . ?
C31 C32 C33 C34 -177.2(5) . . . . ?
N3 C33 C34 N4 -17.7(6) . . . . ?
C32 C33 C34 N4 161.4(4) . . . . ?
N3 C33 C34 C35 160.4(4) . . . . ?
C32 C33 C34 C35 -20.5(7) . . . . ?
N4 C34 C35 C36 -1.3(7) . . . . ?
C33 C34 C35 C36 -179.2(4) . . . . ?
C34 C35 C36 C41 -2.8(7) . . . . ?
C34 C35 C36 C37 175.2(4) . . . . ?
C35 C36 C37 C46 42.3(6) . . . . ?
C41 C36 C37 C46 -139.7(4) . . . . ?
C35 C36 C37 C38 173.4(4) . . . . ?
C41 C36 C37 C38 -8.7(6) . . . . ?
C46 C37 C38 C39 89.4(5) . . . . ?
C36 C37 C38 C39 -41.7(5) . . . . ?
C46 C37 C38 C43 -175.8(4) . . . . ?
C36 C37 C38 C43 53.1(5) . . . . ?
C37 C38 C39 C40 83.5(4) . . . . ?
C43 C38 C39 C40 -28.3(3) . . . . ?
C38 C39 C40 C41 -81.6(4) . . . . ?
C38 C39 C40 C43 28.3(3) . . . . ?
C35 C36 C41 C42 4.0(6) . . . . ?
C37 C36 C41 C42 -174.1(4) . . . . ?
C35 C36 C41 C40 -174.1(4) . . . . ?
C37 C36 C41 C40 7.8(6) . . . . ?
C39 C40 C41 C42 -134.9(4) . . . . ?
C43 C40 C41 C42 132.2(4) . . . . ?
C39 C40 C41 C36 43.2(5) . . . . ?
C43 C40 C41 C36 -49.8(5) . . . . ?
C36 C41 C42 N4 -1.3(7) . . . . ?
C40 C41 C42 N4 176.7(4) . . . . ?
C41 C40 C43 C44 -168.8(4) . . . . ?
C39 C40 C43 C44 84.5(4) . . . . ?
C41 C40 C43 C45 -40.8(6) . . . . ?
C39 C40 C43 C45 -147.5(4) . . . . ?
C41 C40 C43 C38 78.8(4) . . . . ?
C39 C40 C43 C38 -27.9(3) . . . . ?
C37 C38 C43 C44 165.0(4) . . . . ?
C39 C38 C43 C44 -84.1(4) . . . . ?
C37 C38 C43 C45 36.4(5) . . . . ?
C39 C38 C43 C45 147.4(4) . . . . ?
C37 C38 C43 C40 -83.1(4) . . . . ?
C39 C38 C43 C40 27.8(3) . . . . ?
C36 C37 C46 C47 65.0(5) . . . . ?
C38 C37 C46 C47 -63.0(6) . . . . ?
C37 C46 C47 O3 -61.2(6) . . . . ?
O3 C48 C49 O4 72.8(5) . . . . ?
C24 C25 C50 O4 91.2(6) . . . . ?
C26 C25 C50 O4 -91.3(6) . . . . ?
N5 C51 C52 C53 1.4(8) . . . . ?
C51 C52 C53 C54 -2.6(8) . . . . ?
C52 C53 C54 C55 2.0(8) . . . . ?
C53 C54 C55 N5 -0.1(7) . . . . ?
C53 C54 C55 C56 178.6(5) . . . . ?
N5 C55 C56 N6 -8.3(5) . . . . ?
C54 C55 C56 N6 173.0(4) . . . . ?
N5 C55 C56 C57 167.5(4) . . . . ?
C54 C55 C56 C57 -11.3(7) . . . . ?
N6 C56 C57 C58 0.5(7) . . . . ?
C55 C56 C57 C58 -174.9(4) . . . . ?
C56 C57 C58 C63 -1.8(7) . . . . ?
C56 C57 C58 C59 171.1(4) . . . . ?
C57 C58 C59 C60 -179.8(4) . . . . ?
C63 C58 C59 C60 -6.9(6) . . . . ?
C57 C58 C59 C68 50.5(6) . . . . ?
C63 C58 C59 C68 -136.6(4) . . . . ?
C58 C59 C60 C61 -42.8(5) . . . . ?
C68 C59 C60 C61 87.6(5) . . . . ?
C58 C59 C60 C65 52.4(5) . . . . ?
C68 C59 C60 C65 -177.2(4) . . . . ?
C59 C60 C61 C62 83.6(4) . . . . ?
C65 C60 C61 C62 -27.5(3) . . . . ?
C60 C61 C62 C63 -80.7(4) . . . . ?
C60 C61 C62 C65 27.6(3) . . . . ?
C57 C58 C63 C64 1.1(6) . . . . ?
C59 C58 C63 C64 -172.2(4) . . . . ?
C57 C58 C63 C62 178.9(4) . . . . ?
C59 C58 C63 C62 5.6(6) . . . . ?
C61 C62 C63 C64 -138.0(4) . . . . ?
C65 C62 C63 C64 129.5(4) . . . . ?
C61 C62 C63 C58 44.3(5) . . . . ?
C65 C62 C63 C58 -48.2(5) . . . . ?
C58 C63 C64 N6 1.1(6) . . . . ?
C62 C63 C64 N6 -176.6(4) . . . . ?
C63 C62 C65 C67 -43.0(6) . . . . ?
C61 C62 C65 C67 -148.9(5) . . . . ?
C63 C62 C65 C66 -169.6(4) . . . . ?
C61 C62 C65 C66 84.5(5) . . . . ?
C63 C62 C65 C60 78.6(4) . . . . ?
C61 C62 C65 C60 -27.3(3) . . . . ?
C59 C60 C65 C67 36.1(6) . . . . ?
C61 C60 C65 C67 147.8(5) . . . . ?
C59 C60 C65 C66 164.6(4) . . . . ?
C61 C60 C65 C66 -83.8(5) . . . . ?
C59 C60 C65 C62 -84.2(4) . . . . ?
C61 C60 C65 C62 27.4(3) . . . . ?
C58 C59 C68 C69 71.9(6) . . . . ?
C60 C59 C68 C69 -55.4(6) . . . . ?
C59 C68 C69 O5 -64.9(6) . . . . ?
O5 C70 C71 O6 65.0(6) . . . . ?
C28 C27 C72 O6 -85.6(6) . . . . ?
C26 C27 C72 O6 95.4(6) . . . . ?
N7 C73 C74 C75 4.7(8) . . . . ?
C73 C74 C75 C76 -2.9(8) . . . . ?
C74 C75 C76 C77 -0.6(8) . . . . ?
C75 C76 C77 N7 2.7(7) . . . . ?
C75 C76 C77 C78 -174.0(5) . . . . ?
N7 C77 C78 N8 -12.9(5) . . . . ?
C76 C77 C78 N8 164.1(4) . . . . ?
N7 C77 C78 C79 167.5(4) . . . . ?
C76 C77 C78 C79 -15.5(7) . . . . ?
N8 C78 C79 C80 -1.3(7) . . . . ?
C77 C78 C79 C80 178.2(4) . . . . ?
C78 C79 C80 C85 -1.9(7) . . . . ?
C78 C79 C80 C81 173.2(4) . . . . ?
C79 C80 C81 C90 45.7(6) . . . . ?
C85 C80 C81 C90 -139.2(5) . . . . ?
C79 C80 C81 C82 176.9(4) . . . . ?
C85 C80 C81 C82 -8.0(6) . . . . ?
C80 C81 C82 C83 -42.9(5) . . . . ?
C90 C81 C82 C83 89.2(5) . . . . ?
C80 C81 C82 C87 52.4(5) . . . . ?
C90 C81 C82 C87 -175.5(4) . . . . ?
C81 C82 C83 C84 84.5(4) . . . . ?
C87 C82 C83 C84 -27.4(3) . . . . ?
C82 C83 C84 C85 -81.6(4) . . . . ?
C82 C83 C84 C87 27.6(3) . . . . ?
C79 C80 C85 C86 2.7(6) . . . . ?
C81 C80 C85 C86 -172.6(4) . . . . ?
C79 C80 C85 C84 -177.4(4) . . . . ?
C81 C80 C85 C84 7.3(6) . . . . ?
C83 C84 C85 C86 -136.4(4) . . . . ?
C87 C84 C85 C86 130.4(5) . . . . ?
C83 C84 C85 C80 43.7(5) . . . . ?
C87 C84 C85 C80 -49.5(6) . . . . ?
C80 C85 C86 N8 -0.5(7) . . . . ?
C84 C85 C86 N8 179.6(4) . . . . ?
C85 C84 C87 C89 -42.4(6) . . . . ?
C83 C84 C87 C89 -148.2(5) . . . . ?
C85 C84 C87 C88 -171.8(4) . . . . ?
C83 C84 C87 C88 82.4(5) . . . . ?
C85 C84 C87 C82 78.4(4) . . . . ?
C83 C84 C87 C82 -27.4(3) . . . . ?
C81 C82 C87 C89 35.9(6) . . . . ?
C83 C82 C87 C89 146.6(4) . . . . ?
C81 C82 C87 C88 164.7(4) . . . . ?
C83 C82 C87 C88 -84.6(5) . . . . ?
C81 C82 C87 C84 -83.3(4) . . . . ?
C83 C82 C87 C84 27.4(3) . . . . ?
C80 C81 C90 C91 73.9(6) . . . . ?
C82 C81 C90 C91 -54.5(6) . . . . ?
C81 C90 C91 O7 -64.5(6) . . . . ?
O7 C92 C93 O8 69.2(7) . . . . ?
O8 C94 C95 C100 -84.2(6) . . . . ?
O8 C94 C95 C96 96.2(6) . . . . ?
C100 C95 C96 C97 0.7(7) . . . . ?
C94 C95 C96 C97 -179.7(5) . . . . ?
C95 C96 C97 C98 -2.1(8) . . . . ?
C95 C96 C97 C122 175.5(5) . . . . ?
C96 C97 C98 C99 3.1(7) . . . . ?
C122 C97 C98 C99 -174.5(5) . . . . ?
C97 C98 C99 C100 -2.5(7) . . . . ?
C97 C98 C99 C144 177.5(5) . . . . ?
C96 C95 C100 C99 -0.1(8) . . . . ?
C94 C95 C100 C99 -179.8(5) . . . . ?
C98 C99 C100 C95 1.0(8) . . . . ?
C144 C99 C100 C95 -178.9(5) . . . . ?
N9 C101 C102 C103 1.5(8) . . . . ?
C101 C102 C103 C104 -1.6(9) . . . . ?
C102 C103 C104 C105 0.9(9) . . . . ?
C103 C104 C105 N9 0.0(8) . . . . ?
C103 C104 C105 C106 -176.7(5) . . . . ?
N9 C105 C106 N10 -12.8(6) . . . . ?
C104 C105 C106 N10 164.1(5) . . . . ?
N9 C105 C106 C107 165.4(4) . . . . ?
C104 C105 C106 C107 -17.7(8) . . . . ?
N10 C106 C107 C108 -1.9(7) . . . . ?
C105 C106 C107 C108 180.0(5) . . . . ?
C106 C107 C108 C113 -3.1(7) . . . . ?
C106 C107 C108 C109 176.9(5) . . . . ?
C113 C108 C109 C110 -8.1(7) . . . . ?
C107 C108 C109 C110 172.0(5) . . . . ?
C113 C108 C109 C118 -137.6(5) . . . . ?
C107 C108 C109 C118 42.5(8) . . . . ?
C108 C109 C110 C111 -42.5(6) . . . . ?
C118 C109 C110 C111 88.6(6) . . . . ?
C108 C109 C110 C115 53.3(6) . . . . ?
C118 C109 C110 C115 -175.6(5) . . . . ?
C109 C110 C111 C112 84.9(5) . . . . ?
C115 C110 C111 C112 -27.4(4) . . . . ?
C110 C111 C112 C113 -81.7(4) . . . . ?
C110 C111 C112 C115 27.7(4) . . . . ?
C107 C108 C113 C114 5.5(7) . . . . ?
C109 C108 C113 C114 -174.5(4) . . . . ?
C107 C108 C113 C112 -174.2(4) . . . . ?
C109 C108 C113 C112 5.9(7) . . . . ?
C115 C112 C113 C114 133.3(5) . . . . ?
C111 C112 C113 C114 -134.2(5) . . . . ?
C115 C112 C113 C108 -47.1(6) . . . . ?
C111 C112 C113 C108 45.5(6) . . . . ?
C108 C113 C114 N10 -3.1(7) . . . . ?
C112 C113 C114 N10 176.5(4) . . . . ?
C113 C112 C115 C117 -44.6(7) . . . . ?
C111 C112 C115 C117 -149.1(6) . . . . ?
C113 C112 C115 C116 -172.3(6) . . . . ?
C111 C112 C115 C116 83.2(6) . . . . ?
C113 C112 C115 C110 76.8(5) . . . . ?
C111 C112 C115 C110 -27.7(4) . . . . ?
C109 C110 C115 C117 37.9(8) . . . . ?
C111 C110 C115 C117 149.9(6) . . . . ?
C109 C110 C115 C112 -84.2(6) . . . . ?
C111 C110 C115 C112 27.8(4) . . . . ?
C109 C110 C115 C116 164.0(6) . . . . ?
C111 C110 C115 C116 -84.0(6) . . . . ?
C108 C109 C118 C119 65.6(7) . . . . ?
C110 C109 C118 C119 -61.3(7) . . . . ?
C109 C118 C119 O9 -57.9(6) . . . . ?
O9 C120 C121 O10 67.9(6) . . . . ?
C98 C97 C122 O10 90.8(6) . . . . ?
C96 C97 C122 O10 -86.8(6) . . . . ?
N11 C123 C124 C125 -0.8(9) . . . . ?
C123 C124 C125 C126 0.6(9) . . . . ?
C124 C125 C126 C127 -1.1(8) . . . . ?
C125 C126 C127 N11 1.8(8) . . . . ?
C125 C126 C127 C128 179.0(5) . . . . ?
N11 C127 C128 N12 -12.0(6) . . . . ?
C126 C127 C128 N12 170.5(4) . . . . ?
N11 C127 C128 C129 163.3(5) . . . . ?
C126 C127 C128 C129 -14.2(8) . . . . ?
N12 C128 C129 C130 -0.4(7) . . . . ?
C127 C128 C129 C130 -175.3(5) . . . . ?
C128 C129 C130 C135 -3.4(7) . . . . ?
C128 C129 C130 C131 172.3(5) . . . . ?
C129 C130 C131 C132 179.1(5) . . . . ?
C135 C130 C131 C132 -5.3(7) . . . . ?
C129 C130 C131 C140 48.3(7) . . . . ?
C135 C130 C131 C140 -136.1(5) . . . . ?
C130 C131 C132 C137 51.5(6) . . . . ?
C140 C131 C132 C137 -177.8(5) . . . . ?
C130 C131 C132 C133 -44.7(6) . . . . ?
C140 C131 C132 C133 86.0(6) . . . . ?
C131 C132 C133 C134 85.6(5) . . . . ?
C137 C132 C133 C134 -27.1(4) . . . . ?
C132 C133 C134 C135 -82.1(4) . . . . ?
C132 C133 C134 C137 27.2(4) . . . . ?
C129 C130 C135 C136 3.5(7) . . . . ?
C131 C130 C135 C136 -172.4(5) . . . . ?
C129 C130 C135 C134 -179.1(4) . . . . ?
C131 C130 C135 C134 5.1(7) . . . . ?
C133 C134 C135 C136 -137.2(5) . . . . ?
C137 C134 C135 C136 128.2(5) . . . . ?
C133 C134 C135 C130 45.4(6) . . . . ?
C137 C134 C135 C130 -49.1(6) . . . . ?
C130 C135 C136 N12 0.2(7) . . . . ?
C134 C135 C136 N12 -177.0(4) . . . . ?
C135 C134 C137 C139 -170.6(5) . . . . ?
C133 C134 C137 C139 82.9(5) . . . . ?
C135 C134 C137 C138 -42.2(6) . . . . ?
C133 C134 C137 C138 -148.7(5) . . . . ?
C135 C134 C137 C132 79.2(4) . . . . ?
C133 C134 C137 C132 -27.3(4) . . . . ?
C131 C132 C137 C139 164.3(5) . . . . ?
C133 C132 C137 C139 -84.9(5) . . . . ?
C131 C132 C137 C138 34.9(7) . . . . ?
C133 C132 C137 C138 145.7(5) . . . . ?
C131 C132 C137 C134 -84.0(5) . . . . ?
C133 C132 C137 C134 26.8(4) . . . . ?
C130 C131 C140 C141 64.0(7) . . . . ?
C132 C131 C140 C141 -63.7(7) . . . . ?
C131 C140 C141 O11 -61.2(7) . . . . ?
O11 C142 C143 O12 68.2(7) . . . . ?
C100 C99 C144 O12 95.1(6) . . . . ?
C98 C99 C144 O12 -84.9(6) . . . . ?
C4 C5 N1 C1 1.4(6) . . . . ?
C6 C5 N1 C1 178.2(4) . . . . ?
C4 C5 N1 Fe1 -170.0(4) . . . . ?
C6 C5 N1 Fe1 6.9(5) . . . . ?
C2 C1 N1 C5 -2.0(6) . . . . ?
C2 C1 N1 Fe1 168.1(4) . . . . ?
C13 C14 N2 C6 -3.1(6) . . . . ?
C13 C14 N2 Fe1 165.5(3) . . . . ?
C7 C6 N2 C14 6.0(6) . . . . ?
C5 C6 N2 C14 -176.4(3) . . . . ?
C7 C6 N2 Fe1 -164.0(3) . . . . ?
C5 C6 N2 Fe1 13.5(4) . . . . ?
C30 C29 N3 C33 -1.5(7) . . . . ?
C30 C29 N3 Fe1 168.0(3) . . . . ?
C32 C33 N3 C29 -0.8(6) . . . . ?
C34 C33 N3 C29 178.3(4) . . . . ?
C32 C33 N3 Fe1 -171.7(4) . . . . ?
C34 C33 N3 Fe1 7.5(5) . . . . ?
C41 C42 N4 C34 -2.6(6) . . . . ?
C41 C42 N4 Fe1 157.3(3) . . . . ?
C35 C34 N4 C42 4.0(6) . . . . ?
C33 C34 N4 C42 -177.9(4) . . . . ?
C35 C34 N4 Fe1 -158.7(4) . . . . ?
C33 C34 N4 Fe1 19.4(5) . . . . ?
C52 C51 N5 C55 0.6(7) . . . . ?
C52 C51 N5 Fe1 176.4(4) . . . . ?
C54 C55 N5 C51 -1.2(6) . . . . ?
C56 C55 N5 C51 -180.0(4) . . . . ?
C54 C55 N5 Fe1 -177.6(4) . . . . ?
C56 C55 N5 Fe1 3.7(5) . . . . ?
C63 C64 N6 C56 -2.4(6) . . . . ?
C63 C64 N6 Fe1 164.4(3) . . . . ?
C57 C56 N6 C64 1.6(6) . . . . ?
C55 C56 N6 C64 177.4(4) . . . . ?
C57 C56 N6 Fe1 -166.7(4) . . . . ?
C55 C56 N6 Fe1 9.1(5) . . . . ?
C74 C73 N7 C77 -2.6(7) . . . . ?
C74 C73 N7 Fe2 166.3(4) . . . . ?
C76 C77 N7 C73 -1.2(6) . . . . ?
C78 C77 N7 C73 175.9(4) . . . . ?
C76 C77 N7 Fe2 -171.5(4) . . . . ?
C78 C77 N7 Fe2 5.6(5) . . . . ?
C79 C78 N8 C86 3.5(6) . . . . ?
C77 C78 N8 C86 -176.1(4) . . . . ?
C79 C78 N8 Fe2 -166.2(3) . . . . ?
C77 C78 N8 Fe2 14.2(5) . . . . ?
C85 C86 N8 C78 -2.5(6) . . . . ?
C85 C86 N8 Fe2 165.6(3) . . . . ?
C104 C105 N9 C101 -0.2(7) . . . . ?
C106 C105 N9 C101 176.8(4) . . . . ?
C104 C105 N9 Fe2 -172.0(4) . . . . ?
C106 C105 N9 Fe2 5.0(5) . . . . ?
C102 C101 N9 C105 -0.5(7) . . . . ?
C102 C101 N9 Fe2 170.1(4) . . . . ?
C107 C106 N10 C114 4.4(7) . . . . ?
C105 C106 N10 C114 -177.4(4) . . . . ?
C107 C106 N10 Fe2 -163.7(4) . . . . ?
C105 C106 N10 Fe2 14.5(5) . . . . ?
C113 C114 N10 C106 -1.8(6) . . . . ?
C113 C114 N10 Fe2 164.6(3) . . . . ?
C126 C127 N11 C123 -1.9(7) . . . . ?
C128 C127 N11 C123 -179.3(4) . . . . ?
C126 C127 N11 Fe2 -178.5(4) . . . . ?
C128 C127 N11 Fe2 4.0(5) . . . . ?
C124 C123 N11 C127 1.3(7) . . . . ?
C124 C123 N11 Fe2 177.5(4) . . . . ?
C135 C136 N12 C128 -4.1(6) . . . . ?
C135 C136 N12 Fe2 159.3(4) . . . . ?
C129 C128 N12 C136 4.2(7) . . . . ?
C127 C128 N12 C136 179.6(4) . . . . ?
C129 C128 N12 Fe2 -160.9(4) . . . . ?
C127 C128 N12 Fe2 14.4(5) . . . . ?
C21 C20 O1 C19 -173.0(5) . . . . ?
C18 C19 O1 C20 174.3(5) . . . . ?
C23 C22 O2 C21 170.8(5) . . . . ?
C20 C21 O2 C22 80.6(7) . . . . ?
C49 C48 O3 C47 -174.2(4) . . . . ?
C46 C47 O3 C48 174.0(4) . . . . ?
C48 C49 O4 C50 78.0(5) . . . . ?
C25 C50 O4 C49 172.3(4) . . . . ?
C68 C69 O5 C70 -179.9(4) . . . . ?
C71 C70 O5 C69 -178.3(4) . . . . ?
C27 C72 O6 C71 172.0(5) . . . . ?
C70 C71 O6 C72 78.0(6) . . . . ?
C90 C91 O7 C92 174.5(4) . . . . ?
C93 C92 O7 C91 -176.9(5) . . . . ?
C92 C93 O8 C94 80.7(7) . . . . ?
C95 C94 O8 C93 169.7(5) . . . . ?
C121 C120 O9 C119 -172.2(4) . . . . ?
C118 C119 O9 C120 177.5(4) . . . . ?
C97 C122 O10 C121 167.2(5) . . . . ?
C120 C121 O10 C122 76.0(6) . . . . ?
C143 C142 O11 C141 -174.6(5) . . . . ?
C140 C141 O11 C142 179.2(5) . . . . ?
C99 C144 O12 C143 173.4(5) . . . . ?
C142 C143 O12 C144 76.9(7) . . . . ?
C155 C153 O13 C150 -157.8(9) . . . . ?
C154 C153 O13 C150 81.5(10) . . . . ?
C157 C150 O13 C153 83.4(10) . . . . ?
C156 C150 O13 C153 -169.8(8) . . . . ?
C64 N6 Fe1 N2 101.2(4) . . . . ?
C56 N6 Fe1 N2 -91.8(3) . . . . ?
C64 N6 Fe1 N5 -172.7(4) . . . . ?
C56 N6 Fe1 N5 -5.7(3) . . . . ?
C64 N6 Fe1 N1 155(3) . . . . ?
C56 N6 Fe1 N1 -38(3) . . . . ?
C64 N6 Fe1 N3 -76.3(4) . . . . ?
C56 N6 Fe1 N3 90.8(3) . . . . ?
C64 N6 Fe1 N4 4.8(4) . . . . ?
C56 N6 Fe1 N4 171.9(3) . . . . ?
C14 N2 Fe1 N6 0.8(4) . . . . ?
C6 N2 Fe1 N6 169.6(3) . . . . ?
C14 N2 Fe1 N5 -80.5(3) . . . . ?
C6 N2 Fe1 N5 88.3(3) . . . . ?
C14 N2 Fe1 N1 -176.7(4) . . . . ?
C6 N2 Fe1 N1 -7.9(3) . . . . ?
C14 N2 Fe1 N3 128(3) . . . . ?
C6 N2 Fe1 N3 -63(3) . . . . ?
C14 N2 Fe1 N4 100.4(3) . . . . ?
C6 N2 Fe1 N4 -90.8(3) . . . . ?
C51 N5 Fe1 N6 -175.0(4) . . . . ?
C55 N5 Fe1 N6 0.8(3) . . . . ?
C51 N5 Fe1 N2 -78.5(4) . . . . ?
C55 N5 Fe1 N2 97.3(3) . . . . ?
C51 N5 Fe1 N1 3.4(4) . . . . ?
C55 N5 Fe1 N1 179.2(3) . . . . ?
C51 N5 Fe1 N3 99.9(4) . . . . ?
C55 N5 Fe1 N3 -84.2(3) . . . . ?
C51 N5 Fe1 N4 79(4) . . . . ?
C55 N5 Fe1 N4 -105(4) . . . . ?
C5 N1 Fe1 N6 -54(3) . . . . ?
C1 N1 Fe1 N6 136(3) . . . . ?
C5 N1 Fe1 N2 0.3(3) . . . . ?
C1 N1 Fe1 N2 -170.1(4) . . . . ?
C5 N1 Fe1 N5 -85.9(3) . . . . ?
C1 N1 Fe1 N5 103.7(4) . . . . ?
C5 N1 Fe1 N3 177.7(3) . . . . ?
C1 N1 Fe1 N3 7.3(4) . . . . ?
C5 N1 Fe1 N4 96.5(3) . . . . ?
C1 N1 Fe1 N4 -73.9(4) . . . . ?
C29 N3 Fe1 N6 -68.0(4) . . . . ?
C33 N3 Fe1 N6 101.9(3) . . . . ?
C29 N3 Fe1 N2 164(3) . . . . ?
C33 N3 Fe1 N2 -26(3) . . . . ?
C29 N3 Fe1 N5 13.3(4) . . . . ?
C33 N3 Fe1 N5 -176.9(3) . . . . ?
C29 N3 Fe1 N1 109.7(4) . . . . ?
C33 N3 Fe1 N1 -80.5(3) . . . . ?
C29 N3 Fe1 N4 -167.6(4) . . . . ?
C33 N3 Fe1 N4 2.2(3) . . . . ?
C42 N4 Fe1 N6 102.7(4) . . . . ?
C34 N4 Fe1 N6 -96.8(3) . . . . ?
C42 N4 Fe1 N2 5.8(4) . . . . ?
C34 N4 Fe1 N2 166.3(3) . . . . ?
C42 N4 Fe1 N5 -152(3) . . . . ?
C34 N4 Fe1 N5 9(4) . . . . ?
C42 N4 Fe1 N1 -75.8(4) . . . . ?
C34 N4 Fe1 N1 84.7(3) . . . . ?
C42 N4 Fe1 N3 -172.7(4) . . . . ?
C34 N4 Fe1 N3 -12.3(3) . . . . ?
C127 N11 Fe2 N12 2.9(3) . . . . ?
C123 N11 Fe2 N12 -173.4(4) . . . . ?
C127 N11 Fe2 N9 -178.3(3) . . . . ?
C123 N11 Fe2 N9 5.4(4) . . . . ?
C127 N11 Fe2 N10 100.3(3) . . . . ?
C123 N11 Fe2 N10 -76.0(4) . . . . ?
C127 N11 Fe2 N8 -69(2) . . . . ?
C123 N11 Fe2 N8 115.0(18) . . . . ?
C127 N11 Fe2 N7 -80.5(3) . . . . ?
C123 N11 Fe2 N7 103.3(4) . . . . ?
C136 N12 Fe2 N11 -173.6(4) . . . . ?
C128 N12 Fe2 N11 -9.8(3) . . . . ?
C136 N12 Fe2 N9 155(4) . . . . ?
C128 N12 Fe2 N9 -41(4) . . . . ?
C136 N12 Fe2 N10 100.8(4) . . . . ?
C128 N12 Fe2 N10 -95.4(3) . . . . ?
C136 N12 Fe2 N8 1.8(4) . . . . ?
C128 N12 Fe2 N8 165.6(3) . . . . ?
C136 N12 Fe2 N7 -78.9(4) . . . . ?
C128 N12 Fe2 N7 84.9(3) . . . . ?
C105 N9 Fe2 N11 -83.6(3) . . . . ?
C101 N9 Fe2 N11 105.5(4) . . . . ?
C105 N9 Fe2 N12 -52(4) . . . . ?
C101 N9 Fe2 N12 137(4) . . . . ?
C105 N9 Fe2 N10 2.1(3) . . . . ?
C101 N9 Fe2 N10 -168.8(4) . . . . ?
C105 N9 Fe2 N8 100.9(3) . . . . ?
C101 N9 Fe2 N8 -69.9(4) . . . . ?
C105 N9 Fe2 N7 -178.3(3) . . . . ?
C101 N9 Fe2 N7 10.9(4) . . . . ?
C106 N10 Fe2 N11 87.5(3) . . . . ?
C114 N10 Fe2 N11 -79.2(4) . . . . ?
C106 N10 Fe2 N12 168.7(3) . . . . ?
C114 N10 Fe2 N12 1.9(4) . . . . ?
C106 N10 Fe2 N9 -9.4(3) . . . . ?
C114 N10 Fe2 N9 -176.2(4) . . . . ?
C106 N10 Fe2 N8 -93.4(3) . . . . ?
C114 N10 Fe2 N8 99.9(4) . . . . ?
C106 N10 Fe2 N7 -35(11) . . . . ?
C114 N10 Fe2 N7 158(11) . . . . ?
C78 N8 Fe2 N11 -21(2) . . . . ?
C86 N8 Fe2 N11 170.9(17) . . . . ?
C78 N8 Fe2 N12 -91.8(3) . . . . ?
C86 N8 Fe2 N12 99.9(4) . . . . ?
C78 N8 Fe2 N9 89.3(3) . . . . ?
C86 N8 Fe2 N9 -79.1(4) . . . . ?
C78 N8 Fe2 N10 170.4(3) . . . . ?
C86 N8 Fe2 N10 2.0(4) . . . . ?
C78 N8 Fe2 N7 -8.9(3) . . . . ?
C86 N8 Fe2 N7 -177.2(4) . . . . ?
C73 N7 Fe2 N11 11.4(4) . . . . ?
C77 N7 Fe2 N11 -179.5(3) . . . . ?
C73 N7 Fe2 N12 -69.8(4) . . . . ?
C77 N7 Fe2 N12 99.4(3) . . . . ?
C73 N7 Fe2 N9 108.4(4) . . . . ?
C77 N7 Fe2 N9 -82.5(3) . . . . ?
C73 N7 Fe2 N10 134(11) . . . . ?
C77 N7 Fe2 N10 -57(11) . . . . ?
C73 N7 Fe2 N8 -167.7(4) . . . . ?
C77 N7 Fe2 N8 1.5(3) . . . . ?
