#------------------------------------------------------------------------------
#$Date: 2019-06-14 10:24:59 +0300 (Fri, 14 Jun 2019) $
#$Revision: 215953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551415.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_1551415
loop_
_publ_author_name
'Christopher S. Wood'
'Tanya K. Ronson'
'Ana M. Belenguer'
'Julian J. Holstein'
'Jonathan R. Nitschke'
_publ_section_title
;
 Two-stage directed self-assembly of a cyclic [3]catenane
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              354
_journal_page_last               358
_journal_paper_doi               10.1038/nchem.2205
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety
'C174 H114 Br6 Cl12 Fe6 N30, 5(Cl O4), 0.5(Br4 Fe), 10(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C194 H146 Br8 Cl17 Fe6.5 N40 O21'
_chemical_formula_weight         4978.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                89.880(2)
_cell_angle_beta                 89.852(2)
_cell_angle_gamma                72.396(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0089(7)
_cell_length_b                   25.8622(10)
_cell_length_c                   29.8790(11)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.909
_cell_measurement_theta_min      4.344
_cell_volume                     11791.3(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            124553
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         25.535
_diffrn_reflns_theta_min         0.661
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2515
_refine_ls_number_reflns         46520
_refine_ls_number_restraints     2083
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1557P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2426
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28726
_reflns_number_total             46520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2205-s2.cif
_cod_data_source_block           csw278
_cod_original_formula_sum        'C194 H146 Br8 Cl17 Fe6.50 N40 O21'
_cod_database_code               1551415
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27116(5) 0.49331(3) 0.26652(2) 0.03431(18) Uani 1 1 d . . . . .
Fe2 Fe -0.07449(5) 0.82904(3) 0.39893(2) 0.03931(19) Uani 1 1 d . . . . .
Fe3 Fe 0.01165(5) 0.80244(3) 0.08109(2) 0.03466(18) Uani 1 1 d . . . . .
Fe4 Fe 0.16180(5) 0.56657(3) 0.51012(2) 0.03886(19) Uani 1 1 d . . . . .
Fe5 Fe -0.26318(6) 1.04205(3) 0.21897(3) 0.0506(2) Uani 1 1 d . . . . .
Fe6 Fe 0.27230(5) 0.51460(3) 0.00759(2) 0.0414(2) Uani 1 1 d . . . . .
N1 N 0.3690(3) 0.51771(16) 0.28803(14) 0.0389(10) Uani 1 1 d . U . . .
N2 N 0.2657(3) 0.55138(15) 0.22264(13) 0.0356(10) Uani 1 1 d . U . . .
N3 N 0.0393(3) 0.72704(15) 0.10418(12) 0.0335(9) Uani 1 1 d . U . . .
N4 N -0.1063(3) 0.79381(16) 0.07990(13) 0.0357(9) Uani 1 1 d . U . . .
N5 N 0.1296(3) 0.81219(16) 0.08278(14) 0.0392(10) Uani 1 1 d . U . . .
N6 N 0.0108(3) 0.82926(15) 0.14294(12) 0.0332(9) Uani 1 1 d . U . . .
N7 N -0.1075(3) 0.82912(15) 0.33559(13) 0.0367(10) Uani 1 1 d . U . . .
N8 N -0.1703(3) 0.79536(17) 0.40400(13) 0.0425(11) Uani 1 1 d . U . . .
N9 N 0.0184(3) 0.86424(17) 0.39349(13) 0.0434(11) Uani 1 1 d . U . . .
N10 N 0.0282(3) 0.76384(16) 0.38732(12) 0.0371(10) Uani 1 1 d . U . . .
N11 N 0.1737(3) 0.54353(15) 0.29954(13) 0.0344(9) Uani 1 1 d . U . . .
N12 N 0.1736(3) 0.46835(16) 0.24437(13) 0.0346(9) Uani 1 1 d . U . . .
N13 N 0.3881(3) 0.4830(2) -0.03689(14) 0.0496(12) Uani 1 1 d . U . . .
N14 N 0.3698(3) 0.45428(17) 0.04765(14) 0.0428(11) Uani 1 1 d . U . . .
N15 N 0.3553(3) 0.43657(16) 0.23189(14) 0.0396(10) Uani 1 1 d . U . . .
N16 N 0.2975(3) 0.43537(16) 0.31185(13) 0.0352(9) Uani 1 1 d . U . . .
N17 N 0.2004(3) 0.48439(16) 0.48638(13) 0.0380(10) Uani 1 1 d . U . . .
N18 N 0.1030(3) 0.52019(18) 0.55773(13) 0.0396(10) Uani 1 1 d . U . . .
N19 N 0.2550(3) 0.55153(19) 0.57097(14) 0.0441(11) Uani 1 1 d . U . . .
N20 N 0.1273(3) 0.64113(17) 0.54779(13) 0.0400(10) Uani 1 1 d . U . . .
N21 N -0.0578(3) 0.82868(17) 0.46458(13) 0.0434(11) Uani 1 1 d . U . . .
N22 N -0.1648(3) 0.89690(17) 0.41405(14) 0.0452(11) Uani 1 1 d . U . . .
N23 N -0.3232(3) 1.04453(18) 0.28429(16) 0.0545(13) Uani 1 1 d . U . . .
N24 N -0.4049(3) 1.08946(18) 0.20993(16) 0.0519(12) Uani 1 1 d . U . . .
N25 N -0.2543(3) 1.12744(18) 0.21816(16) 0.0523(12) Uani 1 1 d . U . . .
N26 N -0.2139(3) 1.05259(17) 0.15274(15) 0.0482(12) Uani 1 1 d . U . . .
N27 N -0.0316(3) 0.87538(16) 0.05406(13) 0.0391(10) Uani 1 1 d . U . . .
N28 N 0.0224(3) 0.78205(16) 0.01753(13) 0.0373(10) Uani 1 1 d . U . . .
N29 N 0.1816(3) 0.57211(17) -0.03675(13) 0.0408(10) Uani 1 1 d . U . . .
N30 N 0.2278(3) 0.46354(18) -0.04505(14) 0.0457(11) Uani 1 1 d . U . . .
C1 C 0.4244(3) 0.4949(2) 0.32600(17) 0.0400(12) Uani 1 1 d . U . . .
C2 C 0.4991(3) 0.4512(2) 0.31915(19) 0.0429(12) Uani 1 1 d . U . . .
H2 H 0.5191 0.4403 0.2897 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5444(4) 0.4236(2) 0.3563(2) 0.0471(13) Uani 1 1 d . U . . .
H3 H 0.5951 0.3934 0.3522 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5159(4) 0.4401(2) 0.39791(19) 0.0476(14) Uani 1 1 d . U . . .
C5 C 0.4440(4) 0.4860(2) 0.40556(19) 0.0495(14) Uani 1 1 d . U . . .
H5 H 0.4274 0.4986 0.4351 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3971(4) 0.5128(2) 0.36803(19) 0.0479(14) Uani 1 1 d . U . . .
H6 H 0.3466 0.5433 0.3720 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3937(3) 0.5500(2) 0.26093(17) 0.0418(12) Uani 1 1 d . U . . .
H7 H 0.4457 0.5596 0.2657 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3365(3) 0.5702(2) 0.22314(18) 0.0431(13) Uani 1 1 d . U . . .
C9 C 0.3497(4) 0.6070(2) 0.19215(19) 0.0514(15) Uani 1 1 d . U . . .
H9 H 0.4018 0.6173 0.1919 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2814(4) 0.6283(2) 0.16078(18) 0.0475(14) Uani 1 1 d . U . . .
H10 H 0.2889 0.6520 0.1378 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2042(3) 0.61488(19) 0.16345(15) 0.0373(12) Uani 1 1 d . U . . .
C12 C 0.2005(3) 0.57423(18) 0.19409(15) 0.0337(11) Uani 1 1 d . U . . .
H12 H 0.1497 0.5625 0.1946 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1138(3) 0.69693(19) 0.12282(15) 0.0343(11) Uani 1 1 d . U . . .
H13 H 0.1607 0.7119 0.1261 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1251(3) 0.64336(19) 0.13780(14) 0.0334(11) Uani 1 1 d . U . . .
C15 C 0.0574(4) 0.6212(2) 0.13122(16) 0.0406(12) Uani 1 1 d . U . . .
H15 H 0.0648 0.5842 0.1384 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0224(4) 0.6542(2) 0.11375(16) 0.0397(12) Uani 1 1 d . U . . .
H16 H -0.0711 0.6408 0.1103 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0283(3) 0.7062(2) 0.10186(16) 0.0382(12) Uani 1 1 d . U . . .
C18 C -0.1103(3) 0.74584(19) 0.08722(15) 0.0347(11) Uani 1 1 d . U . . .
H18 H -0.1628 0.7365 0.0834 0.042 Uiso 1 1 calc R U . . .
C19 C -0.1837(3) 0.8342(2) 0.0639(2) 0.0470(13) Uani 1 1 d . U . . .
C20 C -0.2078(4) 0.8327(3) 0.0201(2) 0.0638(17) Uani 1 1 d . U . . .
H20 H -0.1756 0.8048 0.0006 0.077 Uiso 1 1 calc R U . . .
C21 C -0.2816(5) 0.8737(4) 0.0050(3) 0.096(3) Uani 1 1 d . U . . .
H21 H -0.2995 0.8747 -0.0253 0.115 Uiso 1 1 calc R U . . .
C22 C -0.3271(6) 0.9119(4) 0.0343(4) 0.107(3) Uani 1 1 d . U . . .
C23 C -0.3054(5) 0.9130(3) 0.0780(4) 0.102(3) Uani 1 1 d . U . . .
H23 H -0.3403 0.9391 0.0981 0.122 Uiso 1 1 calc R U . . .
C24 C -0.2290(4) 0.8737(3) 0.0918(3) 0.0689(18) Uani 1 1 d . U . . .
H24 H -0.2086 0.8749 0.1215 0.083 Uiso 1 1 calc R U . . .
C25 C 0.1927(4) 0.8015(2) 0.04715(18) 0.0436(12) Uani 1 1 d . U . . .
C26 C 0.2201(4) 0.8437(2) 0.0283(2) 0.0569(16) Uani 1 1 d . U . . .
H26 H 0.1964 0.8797 0.0391 0.068 Uiso 1 1 calc R U . . .
C27 C 0.2806(5) 0.8332(3) -0.0056(2) 0.0668(18) Uani 1 1 d . U . . .
H27 H 0.2991 0.8618 -0.0181 0.080 Uiso 1 1 calc R U . . .
C28 C 0.3149(5) 0.7805(3) -0.0216(2) 0.0702(19) Uani 1 1 d . U . . .
C29 C 0.2883(4) 0.7383(3) -0.0025(2) 0.0652(17) Uani 1 1 d . U . . .
H29 H 0.3120 0.7023 -0.0133 0.078 Uiso 1 1 calc R U . . .
C30 C 0.2275(4) 0.7493(2) 0.0321(2) 0.0546(15) Uani 1 1 d . U . . .
H30 H 0.2100 0.7207 0.0454 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1418(4) 0.8396(2) 0.11650(18) 0.0430(12) Uani 1 1 d . U . . .
H31 H 0.1911 0.8528 0.1180 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0775(4) 0.8499(2) 0.15222(16) 0.0408(12) Uani 1 1 d . U . . .
C33 C 0.0861(4) 0.8733(2) 0.19228(17) 0.0442(12) Uani 1 1 d . U . . .
H33 H 0.1320 0.8889 0.1968 0.053 Uiso 1 1 calc R U . . .
C34 C 0.0268(4) 0.8738(2) 0.22602(17) 0.0420(12) Uani 1 1 d . U . . .
H34 H 0.0301 0.8909 0.2538 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0382(3) 0.84874(19) 0.21885(16) 0.0380(11) Uani 1 1 d . U . . .
C36 C -0.0443(3) 0.82797(19) 0.17667(16) 0.0348(11) Uani 1 1 d . U . . .
H36 H -0.0896 0.8120 0.1713 0.042 Uiso 1 1 calc R U . . .
C37 C -0.0637(4) 0.83985(19) 0.30067(16) 0.0380(11) Uani 1 1 d . U . . .
H37 H -0.0097 0.8470 0.3057 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0947(4) 0.84094(19) 0.25620(16) 0.0375(11) Uani 1 1 d . U . . .
C39 C -0.1755(3) 0.8312(2) 0.24997(17) 0.0404(12) Uani 1 1 d . U . . .
H39 H -0.2004 0.8340 0.2209 0.049 Uiso 1 1 calc R U . . .
C40 C -0.2183(4) 0.8178(2) 0.28552(17) 0.0426(12) Uani 1 1 d . U . . .
H40 H -0.2719 0.8098 0.2813 0.051 Uiso 1 1 calc R U . . .
C41 C -0.1824(4) 0.81594(19) 0.32841(17) 0.0406(12) Uani 1 1 d . U . . .
C42 C -0.2166(4) 0.7980(2) 0.36853(17) 0.0431(12) Uani 1 1 d . U . . .
H42 H -0.2698 0.7888 0.3686 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2012(4) 0.7822(2) 0.44653(17) 0.0424(13) Uani 1 1 d . U . . .
C44 C -0.2766(4) 0.8161(2) 0.46530(19) 0.0502(14) Uani 1 1 d . U . . .
H44 H -0.3137 0.8447 0.4479 0.060 Uiso 1 1 calc R U . . .
C45 C -0.2986(4) 0.8091(2) 0.5086(2) 0.0564(16) Uani 1 1 d . U . . .
H45 H -0.3498 0.8331 0.5217 0.068 Uiso 1 1 calc R U . . .
C46 C -0.2451(4) 0.7665(2) 0.53297(18) 0.0517(14) Uani 1 1 d . U . . .
C47 C -0.1711(4) 0.7308(2) 0.51429(18) 0.0492(14) Uani 1 1 d . U . . .
H47 H -0.1356 0.7014 0.5315 0.059 Uiso 1 1 calc R U . . .
C48 C -0.1490(4) 0.7379(2) 0.47069(18) 0.0452(13) Uani 1 1 d . U . . .
H48 H -0.0990 0.7131 0.4572 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0040(4) 0.9221(2) 0.3992(2) 0.0583(16) Uani 1 1 d . U . . .
C50 C 0.0358(6) 0.9399(3) 0.4360(3) 0.082(2) Uani 1 1 d . U . . .
H50 H 0.0721 0.9150 0.4565 0.099 Uiso 1 1 calc R U . . .
C51 C 0.0138(7) 0.9959(3) 0.4432(3) 0.108(3) Uani 1 1 d . U . . .
H51 H 0.0375 1.0096 0.4680 0.129 Uiso 1 1 calc R U . . .
C52 C -0.0431(7) 1.0316(3) 0.4136(4) 0.103(3) Uani 1 1 d . U . . .
C53 C -0.0675(6) 1.0121(3) 0.3743(3) 0.083(2) Uani 1 1 d . U . . .
H53 H -0.1000 1.0366 0.3524 0.099 Uiso 1 1 calc R U . . .
C54 C -0.0445(5) 0.9576(2) 0.3674(2) 0.071(2) Uani 1 1 d . U . . .
H54 H -0.0617 0.9439 0.3406 0.085 Uiso 1 1 calc R U . . .
C55 C 0.0977(4) 0.8319(2) 0.39445(17) 0.0464(13) Uani 1 1 d . U . . .
H55 H 0.1473 0.8444 0.3980 0.056 Uiso 1 1 calc R U . . .
C56 C 0.1049(4) 0.7744(2) 0.38960(16) 0.0435(12) Uani 1 1 d . U . . .
C57 C 0.1850(4) 0.7345(2) 0.38470(17) 0.0449(13) Uani 1 1 d . U . . .
H57 H 0.2387 0.7423 0.3888 0.054 Uiso 1 1 calc R U . . .
C58 C 0.1835(4) 0.6823(2) 0.37360(16) 0.0426(12) Uani 1 1 d . U . . .
H58 H 0.2370 0.6537 0.3713 0.051 Uiso 1 1 calc R U . . .
C59 C 0.1053(4) 0.6721(2) 0.36589(15) 0.0372(11) Uani 1 1 d . U . . .
C60 C 0.0271(3) 0.71415(19) 0.37487(15) 0.0347(11) Uani 1 1 d . U . . .
H60 H -0.0275 0.7071 0.3720 0.042 Uiso 1 1 calc R U . . .
C61 C 0.1741(3) 0.58770(19) 0.32284(15) 0.0369(11) Uani 1 1 d . U . . .
H61 H 0.2271 0.5970 0.3240 0.044 Uiso 1 1 calc R U . . .
C62 C 0.1012(3) 0.62072(19) 0.34541(15) 0.0353(11) Uani 1 1 d . U . . .
C63 C 0.0243(4) 0.6056(2) 0.34403(17) 0.0408(12) Uani 1 1 d . U . . .
H63 H -0.0254 0.6252 0.3610 0.049 Uiso 1 1 calc R U . . .
C64 C 0.0203(4) 0.5628(2) 0.31833(17) 0.0415(12) Uani 1 1 d . U . . .
H64 H -0.0328 0.5538 0.3158 0.050 Uiso 1 1 calc R U . . .
C65 C 0.0955(4) 0.53237(19) 0.29586(16) 0.0388(12) Uani 1 1 d . U . . .
C66 C 0.1004(4) 0.4889(2) 0.26440(16) 0.0391(12) Uani 1 1 d . U . . .
H66 H 0.0515 0.4763 0.2589 0.047 Uiso 1 1 calc R U . . .
C67 C 0.1805(3) 0.4264(2) 0.21120(17) 0.0403(12) Uani 1 1 d . U . . .
C68 C 0.1591(4) 0.4406(2) 0.16730(18) 0.0503(14) Uani 1 1 d . U . . .
H68 H 0.1367 0.4777 0.1592 0.060 Uiso 1 1 calc R U . . .
C69 C 0.1700(4) 0.4009(2) 0.13512(19) 0.0563(16) Uani 1 1 d . U . . .
H69 H 0.1544 0.4106 0.1049 0.068 Uiso 1 1 calc R U . . .
C70 C 0.2039(4) 0.3470(2) 0.1472(2) 0.0521(14) Uani 1 1 d . U . . .
C71 C 0.2281(4) 0.3326(2) 0.1904(2) 0.0555(16) Uani 1 1 d . U . . .
H71 H 0.2542 0.2955 0.1979 0.067 Uiso 1 1 calc R U . . .
C72 C 0.2145(4) 0.3718(2) 0.22307(18) 0.0503(15) Uani 1 1 d . U . . .
H72 H 0.2282 0.3618 0.2534 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3907(4) 0.4908(3) -0.08415(19) 0.0543(15) Uani 1 1 d . U . . .
C74 C 0.3584(5) 0.5425(3) -0.1007(2) 0.0692(19) Uani 1 1 d . U . . .
H74 H 0.3366 0.5722 -0.0809 0.083 Uiso 1 1 calc R U . . .
C75 C 0.3576(6) 0.5516(3) -0.1471(3) 0.092(3) Uani 1 1 d . U . . .
H75 H 0.3349 0.5870 -0.1592 0.110 Uiso 1 1 calc R U . . .
C76 C 0.3904(6) 0.5077(3) -0.1740(2) 0.097(3) Uani 1 1 d . U . . .
C77 C 0.4208(5) 0.4553(3) -0.1586(2) 0.072(2) Uani 1 1 d . U . . .
H77 H 0.4403 0.4256 -0.1787 0.087 Uiso 1 1 calc R U . . .
C78 C 0.4222(4) 0.4472(3) -0.11319(19) 0.0569(16) Uani 1 1 d . U . . .
H78 H 0.4448 0.4115 -0.1015 0.068 Uiso 1 1 calc R U . . .
C79 C 0.4517(4) 0.4447(3) -0.02075(18) 0.0532(15) Uani 1 1 d . U . . .
H79 H 0.5008 0.4265 -0.0387 0.064 Uiso 1 1 calc R U . . .
C80 C 0.4463(4) 0.4297(2) 0.02652(17) 0.0485(14) Uani 1 1 d . U . . .
C81 C 0.5146(4) 0.3920(3) 0.0470(2) 0.0608(18) Uani 1 1 d . U . . .
H81 H 0.5666 0.3750 0.0306 0.073 Uiso 1 1 calc R U . . .
C82 C 0.5084(4) 0.3788(3) 0.09098(19) 0.0615(18) Uani 1 1 d . U . . .
H82 H 0.5549 0.3522 0.1052 0.074 Uiso 1 1 calc R U . . .
C83 C 0.4307(4) 0.4059(2) 0.11474(18) 0.0473(14) Uani 1 1 d . U . . .
C84 C 0.3635(4) 0.4423(2) 0.09080(17) 0.0442(13) Uani 1 1 d . U . . .
H84 H 0.3102 0.4596 0.1060 0.053 Uiso 1 1 calc R U . . .
C85 C 0.3719(3) 0.4400(2) 0.18807(16) 0.0389(12) Uani 1 1 d . U . . .
H85 H 0.3488 0.4741 0.1737 0.047 Uiso 1 1 calc R U . . .
C86 C 0.4200(3) 0.3973(2) 0.16314(17) 0.0415(12) Uani 1 1 d . U . . .
C87 C 0.4569(4) 0.3476(2) 0.18533(18) 0.0495(15) Uani 1 1 d . U . . .
H87 H 0.4918 0.3169 0.1693 0.059 Uiso 1 1 calc R U . . .
C88 C 0.4420(4) 0.3438(2) 0.23055(17) 0.0444(13) Uani 1 1 d . U . . .
H88 H 0.4688 0.3109 0.2461 0.053 Uiso 1 1 calc R U . . .
C89 C 0.3883(3) 0.3877(2) 0.25302(17) 0.0398(12) Uani 1 1 d . U . . .
C90 C 0.3600(3) 0.38831(19) 0.29962(16) 0.0356(11) Uani 1 1 d . U . . .
C91 C 0.3921(4) 0.3473(2) 0.33121(18) 0.0434(13) Uani 1 1 d . U . . .
H91 H 0.4345 0.3144 0.3226 0.052 Uiso 1 1 calc R U . . .
C92 C 0.3628(4) 0.3543(2) 0.37423(17) 0.0425(12) Uani 1 1 d . U . . .
H92 H 0.3862 0.3267 0.3958 0.051 Uiso 1 1 calc R U . . .
C93 C 0.2972(3) 0.40270(19) 0.38687(17) 0.0389(12) Uani 1 1 d . U . . .
C94 C 0.2664(4) 0.4407(2) 0.35352(16) 0.0399(12) Uani 1 1 d . U . . .
H94 H 0.2201 0.4725 0.3607 0.048 Uiso 1 1 calc R U . . .
C95 C 0.2375(3) 0.4688(2) 0.44725(16) 0.0393(12) Uani 1 1 d . U . . .
H95 H 0.2487 0.4955 0.4282 0.047 Uiso 1 1 calc R U . . .
C96 C 0.2614(3) 0.4146(2) 0.43202(16) 0.0377(11) Uani 1 1 d . U . . .
C97 C 0.2495(4) 0.3759(2) 0.46226(17) 0.0437(13) Uani 1 1 d . U . . .
H97 H 0.2684 0.3385 0.4545 0.052 Uiso 1 1 calc R U . . .
C98 C 0.2104(4) 0.3919(2) 0.50304(17) 0.0462(13) Uani 1 1 d . U . . .
H98 H 0.2027 0.3657 0.5237 0.055 Uiso 1 1 calc R U . . .
C99 C 0.1822(3) 0.4468(2) 0.51396(16) 0.0396(12) Uani 1 1 d . U . . .
C100 C 0.1336(4) 0.4688(2) 0.55407(17) 0.0414(12) Uani 1 1 d . U . . .
H100 H 0.1246 0.4455 0.5770 0.050 Uiso 1 1 calc R U . . .
C101 C 0.0576(4) 0.5455(2) 0.59612(18) 0.0491(13) Uani 1 1 d . U . . .
C102 C 0.0908(4) 0.5297(2) 0.63881(18) 0.0506(14) Uani 1 1 d . U . . .
H102 H 0.1383 0.4975 0.6426 0.061 Uiso 1 1 calc R U . . .
C103 C 0.0542(5) 0.5614(3) 0.6763(2) 0.0584(16) Uani 1 1 d . U . . .
H103 H 0.0774 0.5519 0.7054 0.070 Uiso 1 1 calc R U . . .
C104 C -0.0164(5) 0.6064(3) 0.6693(2) 0.073(2) Uani 1 1 d . U . . .
C105 C -0.0530(5) 0.6209(3) 0.6276(3) 0.0704(18) Uani 1 1 d . U . . .
H105 H -0.1037 0.6514 0.6243 0.084 Uiso 1 1 calc R U . . .
C106 C -0.0148(4) 0.5905(3) 0.5905(2) 0.0582(15) Uani 1 1 d . U . . .
H106 H -0.0383 0.6005 0.5615 0.070 Uiso 1 1 calc R U . . .
C107 C 0.3223(4) 0.5018(2) 0.58048(19) 0.0471(13) Uani 1 1 d . U . . .
C108 C 0.3735(4) 0.4747(2) 0.5462(2) 0.0519(14) Uani 1 1 d . U . . .
H108 H 0.3612 0.4880 0.5165 0.062 Uiso 1 1 calc R U . . .
C109 C 0.4431(5) 0.4282(3) 0.5535(2) 0.0626(17) Uani 1 1 d . U . . .
H109 H 0.4799 0.4104 0.5296 0.075 Uiso 1 1 calc R U . . .
C110 C 0.4572(4) 0.4087(3) 0.5974(2) 0.0664(18) Uani 1 1 d . U . . .
C111 C 0.4050(4) 0.4342(3) 0.6320(2) 0.0667(18) Uani 1 1 d . U . . .
H111 H 0.4153 0.4194 0.6613 0.080 Uiso 1 1 calc R U . . .
C112 C 0.3374(4) 0.4814(3) 0.6247(2) 0.0582(16) Uani 1 1 d . U . . .
H112 H 0.3020 0.4998 0.6488 0.070 Uiso 1 1 calc R U . . .
C113 C 0.2345(4) 0.5901(2) 0.59878(18) 0.0453(13) Uani 1 1 d . U . . .
H113 H 0.2622 0.5859 0.6272 0.054 Uiso 1 1 calc R U . . .
C114 C 0.1681(4) 0.6411(2) 0.58724(17) 0.0458(13) Uani 1 1 d . U . . .
C115 C 0.1529(4) 0.6870(2) 0.61287(18) 0.0553(15) Uani 1 1 d . U . . .
H115 H 0.1812 0.6854 0.6410 0.066 Uiso 1 1 calc R U . . .
C116 C 0.0953(4) 0.7366(3) 0.59736(18) 0.0533(15) Uani 1 1 d . U . . .
H116 H 0.0830 0.7686 0.6149 0.064 Uiso 1 1 calc R U . . .
C117 C 0.0570(4) 0.7368(2) 0.55537(17) 0.0489(14) Uani 1 1 d . U . . .
C118 C 0.0746(4) 0.6873(2) 0.53313(17) 0.0423(12) Uani 1 1 d . U . . .
H118 H 0.0464 0.6871 0.5052 0.051 Uiso 1 1 calc R U . . .
C119 C -0.0019(4) 0.7891(2) 0.48759(17) 0.0424(13) Uani 1 1 d . U . . .
H119 H 0.0398 0.7613 0.4715 0.051 Uiso 1 1 calc R U . . .
C120 C -0.0015(4) 0.7862(2) 0.53416(16) 0.0441(13) Uani 1 1 d . U . . .
C121 C -0.0579(4) 0.8288(2) 0.55706(19) 0.0575(16) Uani 1 1 d . U . . .
H121 H -0.0585 0.8293 0.5889 0.069 Uiso 1 1 calc R U . . .
C122 C -0.1140(5) 0.8711(3) 0.53286(19) 0.0610(17) Uani 1 1 d . U . . .
H122 H -0.1527 0.9010 0.5483 0.073 Uiso 1 1 calc R U . . .
C123 C -0.1141(4) 0.8703(2) 0.48691(18) 0.0480(14) Uani 1 1 d . U . . .
C124 C -0.1737(4) 0.9107(2) 0.45814(18) 0.0506(15) Uani 1 1 d . U . . .
C125 C -0.2350(5) 0.9574(3) 0.4715(2) 0.068(2) Uani 1 1 d . U . . .
H125 H -0.2421 0.9654 0.5025 0.081 Uiso 1 1 calc R U . . .
C126 C -0.2858(5) 0.9924(3) 0.4419(2) 0.070(2) Uani 1 1 d . U . . .
H126 H -0.3268 1.0251 0.4520 0.084 Uiso 1 1 calc R U . . .
C127 C -0.2772(5) 0.9798(2) 0.3963(2) 0.0593(17) Uani 1 1 d . U . . .
C128 C -0.2162(4) 0.9312(2) 0.38453(18) 0.0478(14) Uani 1 1 d . U . . .
H128 H -0.2104 0.9216 0.3538 0.057 Uiso 1 1 calc R U . . .
C129 C -0.2858(4) 1.0169(2) 0.32013(18) 0.0506(15) Uani 1 1 d . U . . .
H129 H -0.2255 0.9968 0.3180 0.061 Uiso 1 1 calc R U . . .
C130 C -0.3275(4) 1.0148(2) 0.36045(19) 0.0547(16) Uani 1 1 d . U . . .
C131 C -0.4163(5) 1.0441(3) 0.3641(2) 0.071(2) Uani 1 1 d . U . . .
H131 H -0.4479 1.0437 0.3910 0.086 Uiso 1 1 calc R U . . .
C132 C -0.4579(5) 1.0746(3) 0.3261(2) 0.071(2) Uani 1 1 d . U . . .
H132 H -0.5175 1.0962 0.3276 0.085 Uiso 1 1 calc R U . . .
C133 C -0.4107(4) 1.0722(2) 0.2875(2) 0.0567(16) Uani 1 1 d . U . . .
C134 C -0.4498(5) 1.0969(2) 0.2451(2) 0.0588(16) Uani 1 1 d . U . . .
H134 H -0.5093 1.1187 0.2444 0.071 Uiso 1 1 calc R U . . .
C135 C -0.4450(4) 1.1139(2) 0.1688(2) 0.0543(15) Uani 1 1 d . U . . .
C136 C -0.4284(5) 1.0834(3) 0.1311(2) 0.0666(18) Uani 1 1 d . U . . .
H136 H -0.3912 1.0471 0.1324 0.080 Uiso 1 1 calc R U . . .
C137 C -0.4652(5) 1.1049(3) 0.0905(3) 0.081(2) Uani 1 1 d . U . . .
H137 H -0.4526 1.0841 0.0638 0.097 Uiso 1 1 calc R U . . .
C138 C -0.5212(5) 1.1579(3) 0.0903(3) 0.078(2) Uani 1 1 d . U . . .
C139 C -0.5372(5) 1.1891(3) 0.1280(2) 0.0683(18) Uani 1 1 d . U . . .
H139 H -0.5741 1.2256 0.1270 0.082 Uiso 1 1 calc R U . . .
C140 C -0.4981(4) 1.1663(3) 0.1677(2) 0.0606(17) Uani 1 1 d . U . . .
H140 H -0.5083 1.1873 0.1943 0.073 Uiso 1 1 calc R U . . .
C141 C -0.2770(4) 1.1658(2) 0.25365(19) 0.0508(14) Uani 1 1 d . U . . .
C142 C -0.3274(4) 1.2194(2) 0.2474(2) 0.0541(15) Uani 1 1 d . U . . .
H142 H -0.3467 1.2321 0.2183 0.065 Uiso 1 1 calc R U . . .
C143 C -0.3496(4) 1.2543(2) 0.2837(2) 0.0537(15) Uani 1 1 d . U . . .
H143 H -0.3831 1.2913 0.2798 0.064 Uiso 1 1 calc R U . . .
C144 C -0.3219(4) 1.2341(2) 0.3255(2) 0.0562(15) Uani 1 1 d . U . . .
C145 C -0.2706(5) 1.1820(2) 0.3328(2) 0.0613(17) Uani 1 1 d . U . . .
H145 H -0.2503 1.1697 0.3619 0.074 Uiso 1 1 calc R U . . .
C146 C -0.2492(4) 1.1477(2) 0.2961(2) 0.0579(16) Uani 1 1 d . U . . .
H146 H -0.2147 1.1110 0.3003 0.069 Uiso 1 1 calc R U . . .
C147 C -0.2328(4) 1.1421(2) 0.17927(19) 0.0555(16) Uani 1 1 d . U . . .
H147 H -0.2356 1.1788 0.1739 0.067 Uiso 1 1 calc R U . . .
C148 C -0.2049(4) 1.1027(2) 0.14463(19) 0.0548(15) Uani 1 1 d . U . . .
C149 C -0.1713(5) 1.1132(2) 0.1042(2) 0.0631(18) Uani 1 1 d . U . . .
H149 H -0.1718 1.1490 0.0968 0.076 Uiso 1 1 calc R U . . .
C150 C -0.1369(5) 1.0709(2) 0.07431(19) 0.0578(16) Uani 1 1 d . U . . .
H150 H -0.1113 1.0772 0.0469 0.069 Uiso 1 1 calc R U . . .
C151 C -0.1403(4) 1.0202(2) 0.08482(18) 0.0479(14) Uani 1 1 d . U . . .
C152 C -0.1821(4) 1.0135(2) 0.12399(18) 0.0452(13) Uani 1 1 d . U . . .
H152 H -0.1879 0.9788 0.1303 0.054 Uiso 1 1 calc R U . . .
C153 C -0.0632(3) 0.9211(2) 0.07654(17) 0.0399(12) Uani 1 1 d . U . . .
H153 H -0.0609 0.9198 0.1083 0.048 Uiso 1 1 calc R U . . .
C154 C -0.1001(4) 0.9718(2) 0.05562(17) 0.0410(12) Uani 1 1 d . U . . .
C155 C -0.0992(4) 0.9730(2) 0.00932(18) 0.0543(16) Uani 1 1 d . U . . .
H155 H -0.1220 1.0064 -0.0061 0.065 Uiso 1 1 calc R U . . .
C156 C -0.0656(4) 0.9262(2) -0.01394(18) 0.0512(15) Uani 1 1 d . U . . .
H156 H -0.0645 0.9270 -0.0457 0.061 Uiso 1 1 calc R U . . .
C157 C -0.0329(3) 0.8775(2) 0.00838(16) 0.0401(12) Uani 1 1 d . U . . .
C158 C -0.0008(4) 0.8233(2) -0.01283(17) 0.0406(12) Uani 1 1 d . U . . .
C159 C 0.0038(4) 0.8136(2) -0.05864(17) 0.0477(14) Uani 1 1 d . U . . .
H159 H -0.0128 0.8431 -0.0791 0.057 Uiso 1 1 calc R U . . .
C160 C 0.0320(4) 0.7617(2) -0.07435(17) 0.0480(14) Uani 1 1 d . U . . .
H160 H 0.0349 0.7548 -0.1056 0.058 Uiso 1 1 calc R U . . .
C161 C 0.0565(4) 0.7189(2) -0.04365(17) 0.0437(13) Uani 1 1 d . U . . .
C163 C 0.0498(3) 0.73150(19) 0.00126(16) 0.0371(12) Uani 1 1 d . U . . .
H163 H 0.0658 0.7024 0.0221 0.045 Uiso 1 1 calc R U . . .
C164 C 0.1526(4) 0.6254(2) -0.03087(16) 0.0416(13) Uani 1 1 d . U . . .
H164 H 0.1779 0.6405 -0.0075 0.050 Uiso 1 1 calc R U . . .
C165 C 0.0876(4) 0.6605(2) -0.05664(17) 0.0433(13) Uani 1 1 d . U . . .
C166 C 0.0536(5) 0.6396(2) -0.0923(2) 0.0607(17) Uani 1 1 d . U . . .
H166 H 0.0121 0.6631 -0.1117 0.073 Uiso 1 1 calc R U . . .
C167 C 0.0808(5) 0.5836(2) -0.0996(2) 0.0637(18) Uani 1 1 d . U . . .
H167 H 0.0571 0.5680 -0.1233 0.076 Uiso 1 1 calc R U . . .
C168 C 0.1453(4) 0.5507(2) -0.07021(19) 0.0527(15) Uani 1 1 d . U . . .
C169 C 0.1746(4) 0.4919(2) -0.07400(19) 0.0539(16) Uani 1 1 d . U . . .
H169 H 0.1544 0.4746 -0.0979 0.065 Uiso 1 1 calc R U . . .
C170 C 0.2589(4) 0.4066(2) -0.05080(18) 0.0458(13) Uani 1 1 d . U . . .
C171 C 0.2844(4) 0.3747(2) -0.01295(19) 0.0494(14) Uani 1 1 d . U . . .
H171 H 0.2801 0.3912 0.0157 0.059 Uiso 1 1 calc R U . . .
C172 C 0.3163(4) 0.3186(2) -0.01674(19) 0.0526(15) Uani 1 1 d . U . . .
H172 H 0.3323 0.2967 0.0092 0.063 Uiso 1 1 calc R U . . .
C173 C 0.3244(4) 0.2952(2) -0.0586(2) 0.0498(14) Uani 1 1 d . U . . .
C174 C 0.2994(4) 0.3264(2) -0.0970(2) 0.0539(15) Uani 1 1 d . U . . .
H174 H 0.3047 0.3098 -0.1256 0.065 Uiso 1 1 calc R U . . .
C175 C 0.2668(4) 0.3822(2) -0.0928(2) 0.0533(15) Uani 1 1 d . U . . .
H175 H 0.2497 0.4040 -0.1188 0.064 Uiso 1 1 calc R U . . .
Cl7 Cl 0.22224(15) 0.29769(8) 0.10553(6) 0.0825(6) Uani 1 1 d . . . . .
Cl8 Cl 0.56935(10) 0.40337(7) 0.44384(5) 0.0635(4) Uani 1 1 d . . . . .
Cl9 Cl -0.0797(2) 1.10062(10) 0.42544(14) 0.1632(15) Uani 1 1 d . . . . .
Cl10 Cl -0.26830(13) 0.75842(7) 0.58968(5) 0.0660(4) Uani 1 1 d . . . . .
Cl11 Cl -0.4212(3) 0.95899(16) 0.01410(19) 0.238(3) Uani 1 1 d . . . . .
Cl12 Cl 0.39006(17) 0.76744(11) -0.06419(8) 0.1082(8) Uani 1 1 d . . . . .
Cl13 Cl -0.05737(18) 0.64763(10) 0.71551(7) 0.1039(8) Uani 1 1 d . . . . .
Cl14 Cl 0.54480(13) 0.35099(8) 0.60776(8) 0.0883(6) Uani 1 1 d . . . . .
Cl15 Cl -0.35237(13) 1.27788(7) 0.37173(6) 0.0720(5) Uani 1 1 d . . . . .
Cl16 Cl -0.56978(19) 1.18435(10) 0.03987(8) 0.1114(9) Uani 1 1 d . . . . .
Cl17 Cl 0.3840(2) 0.51673(13) -0.23294(7) 0.1607(16) Uani 1 1 d . U . . .
Cl18 Cl 0.36512(13) 0.22520(6) -0.06453(6) 0.0690(5) Uani 1 1 d . . . . .
Br1 Br 0.27048(4) 0.59473(2) 0.46106(2) 0.04505(15) Uani 1 1 d . . . . .
Br2 Br 0.02419(4) 0.59731(2) 0.46174(2) 0.04520(15) Uani 1 1 d . . . . .
Br3 Br 0.14966(4) 0.51245(2) 0.06014(2) 0.05175(17) Uani 1 1 d . . . . .
Br4 Br 0.32037(4) 0.59140(2) 0.04490(2) 0.04905(16) Uani 1 1 d . . . . .
Br5 Br -0.10835(4) 1.00451(2) 0.24994(2) 0.06214(19) Uani 1 1 d . . . . .
Br6 Br -0.29315(5) 0.95345(2) 0.19788(2) 0.06373(19) Uani 1 1 d . . . . .
Cl1 Cl 0.36449(11) 0.21990(6) 0.28272(5) 0.0576(4) Uani 1 1 d D . . . .
O1 O 0.4508(3) 0.22397(18) 0.28106(17) 0.0738(13) Uani 1 1 d D . . . .
O2 O 0.3422(4) 0.2066(3) 0.23903(17) 0.109(2) Uani 1 1 d D . . . .
O3 O 0.3030(3) 0.26965(19) 0.2953(2) 0.0941(17) Uani 1 1 d D . . . .
O4 O 0.3607(4) 0.1775(2) 0.3120(2) 0.106(2) Uani 1 1 d D . . . .
Cl2 Cl 0.74840(12) 0.29608(6) 0.13079(6) 0.0689(5) Uani 1 1 d D . . . .
O5 O 0.7906(3) 0.24097(16) 0.1203(2) 0.0919(18) Uani 1 1 d D . . . .
O6 O 0.7212(3) 0.32715(18) 0.09106(15) 0.0737(14) Uani 1 1 d D . . . .
O7 O 0.6748(4) 0.3007(2) 0.15895(17) 0.098(2) Uani 1 1 d D . . . .
O8 O 0.8108(4) 0.3152(3) 0.1541(2) 0.124(2) Uani 1 1 d D . . . .
Cl4 Cl 0.76976(11) 0.65692(6) 0.35766(5) 0.0619(4) Uani 1 1 d D . . . .
O13 O 0.8145(7) 0.6885(4) 0.3306(4) 0.104(5) Uiso 0.481(12) 1 d D U P A 1
O14 O 0.6807(5) 0.6790(5) 0.3472(4) 0.092(4) Uiso 0.481(12) 1 d D U P A 1
O15 O 0.7984(9) 0.6599(6) 0.4005(3) 0.112(5) Uiso 0.481(12) 1 d D U P A 1
O14' O 0.7183(10) 0.6450(6) 0.3938(5) 0.140(6) Uiso 0.519(12) 1 d D U P A 2
O13' O 0.7156(8) 0.6983(5) 0.3321(4) 0.108(5) Uiso 0.519(12) 1 d D U P A 2
O15' O 0.8274(6) 0.6700(4) 0.3870(3) 0.066(3) Uiso 0.519(12) 1 d D U P A 2
O16 O 0.8052(3) 0.60534(17) 0.33835(19) 0.0881(16) Uani 1 1 d D . . . .
Cl5 Cl 0.9276(3) 0.53891(15) 0.18605(14) 0.0604(11) Uani 0.539(7) 1 d D . P B 1
O17 O 0.8421(6) 0.5748(5) 0.1856(4) 0.117(4) Uiso 0.539(7) 1 d D U P B 1
O18 O 0.9325(13) 0.4876(5) 0.2041(6) 0.159(8) Uiso 0.539(7) 1 d D U P B 1
O19 O 0.9595(6) 0.5301(4) 0.1409(3) 0.087(3) Uiso 0.539(7) 1 d D U P B 1
O20 O 0.9830(5) 0.5634(3) 0.2090(3) 0.072(3) Uiso 0.539(7) 1 d D U P B 1
Cl5' Cl 0.8909(3) 0.5243(2) 0.19636(14) 0.0611(13) Uani 0.461(7) 1 d D . P B 2
O17' O 0.8814(6) 0.5404(4) 0.2420(2) 0.057(3) Uiso 0.461(7) 1 d D U P B 2
O18' O 0.8089(5) 0.5236(4) 0.1800(3) 0.071(3) Uiso 0.461(7) 1 d D U P B 2
O20' O 0.9493(7) 0.4706(4) 0.1973(4) 0.073(4) Uiso 0.461(7) 1 d D U P B 2
O19' O 0.9234(12) 0.5587(6) 0.1703(5) 0.147(8) Uiso 0.461(7) 1 d D U P B 2
Cl6 Cl 0.5506(5) 0.9007(3) 0.3728(3) 0.176(4) Uani 0.5 1 d D . P C 1
O22 O 0.6117(10) 0.9046(6) 0.3407(5) 0.133(5) Uiso 0.5 1 d D U P C 1
O23 O 0.5671(15) 0.9287(9) 0.4116(5) 0.124(9) Uiso 0.25 1 d D U P C 1
O24 O 0.4644(8) 0.9313(7) 0.3585(6) 0.198(8) Uiso 0.5 1 d D U P C 1
O21 O 0.5563(14) 0.8471(5) 0.3838(7) 0.104(7) Uiso 0.25 1 d D U P C 1
O21' O 0.6128(15) 0.8963(8) 0.3736(7) 0.069(5) Uiso 0.25 1 d . U P D 2
O23' O 0.561(2) 0.9223(15) 0.3161(12) 0.147(11) Uiso 0.25 1 d . U P E 2
N1S N 0.1830(5) 0.8099(3) 0.4902(2) 0.094(2) Uani 1 1 d . U . . .
C1S C 0.2400(5) 0.7733(3) 0.4961(2) 0.071(2) Uani 1 1 d . U . . .
C2S C 0.3146(6) 0.7263(3) 0.5029(3) 0.106(3) Uani 1 1 d . U . . .
H2S1 H 0.2945 0.6948 0.5096 0.158 Uiso 1 1 calc R U . . .
H2S2 H 0.3493 0.7328 0.5281 0.158 Uiso 1 1 calc R U . . .
H2S3 H 0.3509 0.7192 0.4758 0.158 Uiso 1 1 calc R U . . .
N2S N 0.4523(5) 0.2855(3) 0.4751(3) 0.096(2) Uiso 1 1 d . U . . .
C3S C 0.4413(6) 0.2767(4) 0.5098(3) 0.087(2) Uiso 1 1 d . U . . .
C4S C 0.4306(11) 0.2647(7) 0.5574(5) 0.189(6) Uiso 1 1 d . U . . .
H4S1 H 0.4334 0.2265 0.5607 0.283 Uiso 1 1 calc R U . . .
H4S2 H 0.3737 0.2878 0.5682 0.283 Uiso 1 1 calc R U . . .
H4S3 H 0.4775 0.2719 0.5750 0.283 Uiso 1 1 calc R U . . .
N3S N 0.6512(12) 0.1338(7) 0.4364(6) 0.179(8) Uiso 0.726(17) 1 d D U P F 1
C5S C 0.5832(11) 0.1600(5) 0.4207(4) 0.093(4) Uiso 0.726(17) 1 d D U P F 1
C6S C 0.5111(7) 0.1893(4) 0.3960(3) 0.064(3) Uiso 0.726(17) 1 d D U P F 1
H6S1 H 0.5306 0.1980 0.3666 0.097 Uiso 0.726(17) 1 calc R U P F 1
H6S2 H 0.4810 0.2230 0.4118 0.097 Uiso 0.726(17) 1 calc R U P F 1
H6S3 H 0.4709 0.1677 0.3921 0.097 Uiso 0.726(17) 1 calc R U P F 1
N3S' N 0.576(2) 0.1253(14) 0.4578(11) 0.132(14) Uiso 0.274(17) 1 d D U P F 2
C5S' C 0.538(2) 0.1555(13) 0.4288(11) 0.081(9) Uiso 0.274(17) 1 d D U P F 2
C6S' C 0.464(3) 0.177(2) 0.3976(17) 0.17(2) Uiso 0.274(17) 1 d D U P F 2
H6S4 H 0.4368 0.1489 0.3909 0.249 Uiso 0.274(17) 1 calc R U P F 2
H6S5 H 0.4858 0.1889 0.3698 0.249 Uiso 0.274(17) 1 calc R U P F 2
H6S6 H 0.4207 0.2082 0.4114 0.249 Uiso 0.274(17) 1 calc R U P F 2
N4S N 0.9806(7) 0.1558(5) 0.1832(4) 0.153(4) Uiso 1 1 d . U . . .
C7S C 0.9370(10) 0.1904(7) 0.2085(5) 0.161(5) Uiso 1 1 d . U . . .
C8S C 0.8976(9) 0.2353(6) 0.2431(5) 0.159(5) Uiso 1 1 d . U . . .
H8S1 H 0.8944 0.2188 0.2724 0.239 Uiso 1 1 calc R U . . .
H8S2 H 0.8386 0.2565 0.2337 0.239 Uiso 1 1 calc R U . . .
H8S3 H 0.9347 0.2592 0.2453 0.239 Uiso 1 1 calc R U . . .
N5S N 0.8090(4) 0.7336(3) 0.1781(2) 0.0774(17) Uiso 1 1 d . U . . .
C9S C 0.8479(6) 0.7087(4) 0.2068(3) 0.100(3) Uiso 1 1 d . U . . .
C10S C 0.8990(8) 0.6777(5) 0.2423(4) 0.134(4) Uiso 1 1 d . U . . .
H10A H 0.9526 0.6880 0.2460 0.201 Uiso 1 1 calc R U . . .
H10B H 0.9144 0.6390 0.2352 0.201 Uiso 1 1 calc R U . . .
H10C H 0.8650 0.6849 0.2702 0.201 Uiso 1 1 calc R U . . .
N6S N 0.8874(4) 0.6870(3) 0.0007(2) 0.0710(16) Uiso 1 1 d . U . . .
C11S C 0.9127(5) 0.6428(3) 0.0013(2) 0.0675(18) Uiso 1 1 d . U . . .
C12S C 0.9478(5) 0.5844(3) 0.0028(3) 0.085(2) Uiso 1 1 d . U . . .
H12A H 1.0075 0.5733 -0.0094 0.127 Uiso 1 1 calc R U . . .
H12B H 0.9108 0.5683 -0.0151 0.127 Uiso 1 1 calc R U . . .
H12C H 0.9489 0.5720 0.0338 0.127 Uiso 1 1 calc R U . . .
N7S N 0.5135(9) 0.6385(5) 0.2594(4) 0.174(4) Uiso 1 1 d . U . . .
C13S C 0.5881(10) 0.6375(6) 0.2489(5) 0.153(5) Uiso 1 1 d . U . . .
C14S C 0.6780(9) 0.6473(6) 0.2353(5) 0.155(5) Uiso 1 1 d . U . . .
H14A H 0.6767 0.6841 0.2439 0.233 Uiso 1 1 calc R U . . .
H14B H 0.6865 0.6430 0.2029 0.233 Uiso 1 1 calc R U . . .
H14C H 0.7264 0.6208 0.2507 0.233 Uiso 1 1 calc R U . . .
N8S N 0.2526(5) 0.6315(3) 0.7087(3) 0.099(2) Uiso 1 1 d . U . . .
C15S C 0.2141(6) 0.6189(4) 0.7362(3) 0.099(3) Uiso 1 1 d . U . . .
C16S C 0.1684(7) 0.6006(5) 0.7731(4) 0.126(4) Uiso 1 1 d . U . . .
H16A H 0.1992 0.6013 0.8013 0.189 Uiso 1 1 calc R U . . .
H16B H 0.1674 0.5635 0.7672 0.189 Uiso 1 1 calc R U . . .
H16C H 0.1082 0.6247 0.7754 0.189 Uiso 1 1 calc R U . . .
N9S N 0.1060(3) 0.9687(2) 0.09393(18) 0.0537(12) Uiso 1 1 d . U . . .
C17S C 0.0912(5) 0.9896(3) 0.1226(3) 0.078(2) Uiso 1 1 d . U . . .
C18S C 0.0646(8) 1.0193(5) 0.1669(4) 0.145(4) Uiso 1 1 d . U . . .
H18A H 0.0174 1.0079 0.1806 0.217 Uiso 1 1 calc R U . . .
H18B H 0.0442 1.0585 0.1615 0.217 Uiso 1 1 calc R U . . .
H18C H 0.1152 1.0105 0.1870 0.217 Uiso 1 1 calc R U . . .
N10S N 0.0183(12) 0.1648(9) 0.3251(6) 0.254(8) Uiso 1 1 d . U . . .
C19S C 0.0258(12) 0.1153(9) 0.3177(6) 0.198(7) Uiso 1 1 d . U . . .
C20S C 0.0751(13) 0.0599(8) 0.2957(7) 0.241(9) Uiso 1 1 d . U . . .
H20A H 0.1260 0.0634 0.2791 0.362 Uiso 1 1 calc R U . . .
H20B H 0.0356 0.0493 0.2752 0.362 Uiso 1 1 calc R U . . .
H20C H 0.0948 0.0322 0.3190 0.362 Uiso 1 1 calc R U . . .
Fe7 Fe 0.23315(18) 0.74201(10) 0.25382(8) 0.0889(7) Uani 0.5 1 d . . P G 1
Br9 Br 0.2039(3) 0.8249(2) 0.29394(13) 0.2179(19) Uani 0.5 1 d . . P G 1
Br8 Br 0.10564(15) 0.71600(7) 0.24736(6) 0.0761(5) Uani 0.5 1 d . . P G 1
Br10 Br 0.34091(12) 0.67360(8) 0.29260(6) 0.0926(5) Uani 0.5 1 d . . P G 1
Br7 Br 0.28413(15) 0.75569(9) 0.18327(8) 0.1187(7) Uani 0.5 1 d . . P G 1
Cl3 Cl 0.1478(5) 0.7247(3) 0.2535(2) 0.120(2) Uani 0.5 1 d D U P H 2
O9 O 0.0599(9) 0.7014(7) 0.2453(5) 0.128(3) Uiso 0.5 1 d D U P H 2
O12 O 0.2116(8) 0.6774(5) 0.2691(4) 0.108(3) Uiso 0.5 1 d D U P H 2
O10 O 0.1156(9) 0.7661(5) 0.2833(4) 0.112(3) Uiso 0.5 1 d D U P H 2
O11 O 0.1608(9) 0.7396(5) 0.2097(4) 0.114(3) Uiso 0.5 1 d D U P H 2
O1W O 0.2588(4) 0.8526(3) 0.3041(2) 0.0352(15) Uiso 0.5 1 d . U P I 3
O3W O 0.3727(8) 0.7578(5) 0.1683(4) 0.053(3) Uiso 0.3333 1 d . . P J 4
O2W O 0.1714(13) 0.8870(9) 0.3086(7) 0.037(5) Uiso 0.1667 1 d . U P K 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1420 0.1501 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3486 0.8531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1265 0.1256 '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
N15 Fe1 N11 170.82(19) . .
N15 Fe1 N1 88.90(18) . .
N11 Fe1 N1 99.95(18) . .
N15 Fe1 N16 81.48(16) . .
N11 Fe1 N16 95.92(16) . .
N1 Fe1 N16 90.56(17) . .
N15 Fe1 N2 94.73(16) . .
N11 Fe1 N2 89.18(15) . .
N1 Fe1 N2 80.27(17) . .
N16 Fe1 N2 170.17(18) . .
N15 Fe1 N12 90.51(18) . .
N11 Fe1 N12 80.64(18) . .
N1 Fe1 N12 179.39(19) . .
N16 Fe1 N12 89.53(16) . .
N2 Fe1 N12 99.61(17) . .
N22 Fe2 N7 95.51(17) . .
N22 Fe2 N9 93.4(2) . .
N7 Fe2 N9 99.37(18) . .
N22 Fe2 N21 80.65(18) . .
N7 Fe2 N21 172.1(2) . .
N9 Fe2 N21 87.80(18) . .
N22 Fe2 N8 85.24(19) . .
N7 Fe2 N8 80.11(18) . .
N9 Fe2 N8 178.53(18) . .
N21 Fe2 N8 92.64(19) . .
N22 Fe2 N10 172.8(2) . .
N7 Fe2 N10 89.21(16) . .
N9 Fe2 N10 80.38(19) . .
N21 Fe2 N10 95.30(17) . .
N8 Fe2 N10 100.97(18) . .
N28 Fe3 N4 87.64(17) . .
N28 Fe3 N6 172.22(18) . .
N4 Fe3 N6 98.89(17) . .
N28 Fe3 N27 80.72(16) . .
N4 Fe3 N27 91.64(17) . .
N6 Fe3 N27 94.78(16) . .
N28 Fe3 N5 92.96(18) . .
N4 Fe3 N5 179.12(19) . .
N6 Fe3 N5 80.46(18) . .
N27 Fe3 N5 87.82(17) . .
N28 Fe3 N3 95.48(16) . .
N4 Fe3 N3 80.39(16) . .
N6 Fe3 N3 89.82(15) . .
N27 Fe3 N3 171.34(18) . .
N5 Fe3 N3 100.19(16) . .
N17 Fe4 N20 167.82(14) . .
N17 Fe4 N18 73.85(16) . .
N20 Fe4 N18 96.45(16) . .
N17 Fe4 N19 96.70(16) . .
N20 Fe4 N19 73.49(16) . .
N18 Fe4 N19 76.44(15) . .
N17 Fe4 Br1 94.36(12) . .
N20 Fe4 Br1 93.24(12) . .
N18 Fe4 Br1 162.22(12) . .
N19 Fe4 Br1 92.17(12) . .
N17 Fe4 Br2 94.76(11) . .
N20 Fe4 Br2 93.17(11) . .
N18 Fe4 Br2 93.63(11) . .
N19 Fe4 Br2 162.05(13) . .
Br1 Fe4 Br2 100.70(3) . .
N23 Fe5 N26 171.29(16) . .
N23 Fe5 N24 74.20(18) . .
N26 Fe5 N24 99.52(17) . .
N23 Fe5 N25 97.89(18) . .
N26 Fe5 N25 74.75(17) . .
N24 Fe5 N25 79.42(18) . .
N23 Fe5 Br5 93.12(14) . .
N26 Fe5 Br5 91.81(13) . .
N24 Fe5 Br5 163.33(13) . .
N25 Fe5 Br5 91.97(13) . .
N23 Fe5 Br6 92.79(14) . .
N26 Fe5 Br6 93.42(13) . .
N24 Fe5 Br6 91.53(13) . .
N25 Fe5 Br6 163.50(13) . .
Br5 Fe5 Br6 100.00(3) . .
N29 Fe6 N14 175.58(16) . .
N29 Fe6 N13 101.38(16) . .
N14 Fe6 N13 74.31(16) . .
N29 Fe6 N30 73.61(16) . .
N14 Fe6 N30 104.05(16) . .
N13 Fe6 N30 75.45(18) . .
N29 Fe6 Br3 91.71(12) . .
N14 Fe6 Br3 92.11(12) . .
N13 Fe6 Br3 158.23(13) . .
N30 Fe6 Br3 91.98(12) . .
N29 Fe6 Br4 91.77(12) . .
N14 Fe6 Br4 89.78(13) . .
N13 Fe6 Br4 97.59(14) . .
N30 Fe6 Br4 161.84(11) . .
Br3 Fe6 Br4 99.31(3) . .
C7 N1 C1 118.5(4) . .
C7 N1 Fe1 115.2(3) . .
C1 N1 Fe1 125.1(3) . .
C12 N2 C8 118.2(4) . .
C12 N2 Fe1 127.4(4) . .
C8 N2 Fe1 114.3(3) . .
C13 N3 C17 118.2(4) . .
C13 N3 Fe3 127.8(4) . .
C17 N3 Fe3 113.9(3) . .
C18 N4 C19 118.4(4) . .
C18 N4 Fe3 115.9(3) . .
C19 N4 Fe3 124.7(3) . .
C31 N5 C25 118.3(5) . .
C31 N5 Fe3 113.8(4) . .
C25 N5 Fe3 126.7(4) . .
C36 N6 C32 117.0(4) . .
C36 N6 Fe3 128.8(4) . .
C32 N6 Fe3 114.1(3) . .
C37 N7 C41 119.1(4) . .
C37 N7 Fe2 126.6(4) . .
C41 N7 Fe2 114.3(3) . .
C42 N8 C43 120.5(5) . .
C42 N8 Fe2 115.2(4) . .
C43 N8 Fe2 122.3(4) . .
C55 N9 C49 118.8(5) . .
C55 N9 Fe2 115.4(4) . .
C49 N9 Fe2 124.0(4) . .
C56 N10 C60 119.2(5) . .
C56 N10 Fe2 113.0(3) . .
C60 N10 Fe2 127.6(4) . .
C61 N11 C65 117.5(4) . .
C61 N11 Fe1 128.1(4) . .
C65 N11 Fe1 114.3(3) . .
C66 N12 C67 118.9(5) . .
C66 N12 Fe1 115.0(4) . .
C67 N12 Fe1 125.9(3) . .
C79 N13 C73 115.6(5) . .
C79 N13 Fe6 116.0(4) . .
C73 N13 Fe6 126.4(4) . .
C84 N14 C80 117.5(4) . .
C84 N14 Fe6 127.0(3) . .
C80 N14 Fe6 115.3(3) . .
C85 N15 C89 118.7(4) . .
C85 N15 Fe1 124.7(3) . .
C89 N15 Fe1 115.8(3) . .
C94 N16 C90 119.4(4) . .
C94 N16 Fe1 125.2(3) . .
C90 N16 Fe1 115.1(3) . .
C95 N17 C99 119.2(4) . .
C95 N17 Fe4 124.4(3) . .
C99 N17 Fe4 116.4(3) . .
C100 N18 C101 122.5(4) . .
C100 N18 Fe4 114.4(4) . .
C101 N18 Fe4 120.5(3) . .
C113 N19 C107 121.5(4) . .
C113 N19 Fe4 112.7(3) . .
C107 N19 Fe4 125.3(4) . .
C118 N20 C114 118.1(5) . .
C118 N20 Fe4 124.1(3) . .
C114 N20 Fe4 117.7(3) . .
C119 N21 C123 119.3(4) . .
C119 N21 Fe2 125.1(4) . .
C123 N21 Fe2 115.4(3) . .
C128 N22 C124 117.9(5) . .
C128 N22 Fe2 125.4(4) . .
C124 N22 Fe2 116.7(4) . .
C129 N23 C133 116.7(5) . .
C129 N23 Fe5 126.0(4) . .
C133 N23 Fe5 116.9(4) . .
C134 N24 C135 119.2(5) . .
C134 N24 Fe5 114.8(4) . .
C135 N24 Fe5 125.9(4) . .
C147 N25 C141 119.8(5) . .
C147 N25 Fe5 113.2(4) . .
C141 N25 Fe5 126.8(4) . .
C152 N26 C148 119.2(5) . .
C152 N26 Fe5 124.9(4) . .
C148 N26 Fe5 115.1(4) . .
C153 N27 C157 118.4(4) . .
C153 N27 Fe3 125.2(3) . .
C157 N27 Fe3 116.3(3) . .
C163 N28 C158 117.0(4) . .
C163 N28 Fe3 126.2(3) . .
C158 N28 Fe3 116.8(3) . .
C164 N29 C168 117.6(4) . .
C164 N29 Fe6 125.3(3) . .
C168 N29 Fe6 116.6(3) . .
C169 N30 C170 118.5(5) . .
C169 N30 Fe6 113.7(4) . .
C170 N30 Fe6 127.4(3) . .
C6 C1 C2 121.3(5) . .
C6 C1 N1 119.3(5) . .
C2 C1 N1 119.0(5) . .
C1 C2 C3 119.0(5) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 122.1(5) . .
C3 C4 Cl8 119.5(4) . .
C5 C4 Cl8 118.5(5) . .
C4 C5 C6 117.9(5) . .
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
C1 C6 C5 119.8(5) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N1 C7 C8 115.6(5) . .
N1 C7 H7 122.2 . .
C8 C7 H7 122.2 . .
N2 C8 C9 123.5(5) . .
N2 C8 C7 112.7(4) . .
C9 C8 C7 123.8(5) . .
C8 C9 C10 116.6(5) . .
C8 C9 H9 121.7 . .
C10 C9 H9 121.7 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 117.8(4) . .
C10 C11 C14 123.0(4) . .
C12 C11 C14 119.2(5) . .
N2 C12 C11 122.7(5) . .
N2 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
N3 C13 C14 122.1(5) . .
N3 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C15 C14 C13 118.4(4) . .
C15 C14 C11 122.0(4) . .
C13 C14 C11 119.4(5) . .
C14 C15 C16 118.9(4) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
C17 C16 C15 118.3(5) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N3 C17 C16 123.7(4) . .
N3 C17 C18 113.2(4) . .
C16 C17 C18 123.0(5) . .
N4 C18 C17 115.6(5) . .
N4 C18 H18 122.2 . .
C17 C18 H18 122.2 . .
C24 C19 C20 121.4(5) . .
C24 C19 N4 119.4(5) . .
C20 C19 N4 119.1(5) . .
C19 C20 C21 117.9(7) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
C22 C21 C20 119.1(8) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 123.6(7) . .
C23 C22 Cl11 119.8(8) . .
C21 C22 Cl11 116.5(8) . .
C22 C23 C24 116.5(8) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
C19 C24 C23 121.3(7) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C30 C25 C26 120.1(5) . .
C30 C25 N5 119.1(5) . .
C26 C25 N5 120.8(5) . .
C27 C26 C25 120.5(6) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 119.6(6) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C29 120.0(6) . .
C27 C28 Cl12 119.6(6) . .
C29 C28 Cl12 120.4(6) . .
C30 C29 C28 119.9(6) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C25 C30 C29 119.8(6) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
N5 C31 C32 117.4(5) . .
N5 C31 H31 121.3 . .
C32 C31 H31 121.3 . .
N6 C32 C33 123.5(5) . .
N6 C32 C31 112.1(5) . .
C33 C32 C31 124.2(5) . .
C32 C33 C34 118.7(5) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C33 C34 C35 119.2(5) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C36 C35 C34 118.1(5) . .
C36 C35 C38 120.8(5) . .
C34 C35 C38 121.0(5) . .
N6 C36 C35 123.2(5) . .
N6 C36 H36 118.4 . .
C35 C36 H36 118.4 . .
N7 C37 C38 122.4(5) . .
N7 C37 H37 118.8 . .
C38 C37 H37 118.8 . .
C39 C38 C37 117.4(5) . .
C39 C38 C35 123.7(4) . .
C37 C38 C35 118.8(5) . .
C40 C39 C38 120.1(5) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 119.3(5) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
N7 C41 C40 121.5(5) . .
N7 C41 C42 113.3(5) . .
C40 C41 C42 125.2(5) . .
N8 C42 C41 115.6(5) . .
N8 C42 H42 122.2 . .
C41 C42 H42 122.2 . .
C44 C43 C48 120.3(5) . .
C44 C43 N8 120.3(5) . .
C48 C43 N8 119.1(5) . .
C45 C44 C43 120.7(5) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 118.8(6) . .
C44 C45 H45 120.6 . .
C46 C45 H45 120.6 . .
C47 C46 C45 121.4(5) . .
C47 C46 Cl10 118.6(4) . .
C45 C46 Cl10 120.0(5) . .
C48 C47 C46 119.7(5) . .
C48 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
C47 C48 C43 119.0(5) . .
C47 C48 H48 120.5 . .
C43 C48 H48 120.5 . .
C50 C49 C54 121.8(6) . .
C50 C49 N9 119.3(6) . .
C54 C49 N9 118.8(5) . .
C49 C50 C51 118.5(7) . .
C49 C50 H50 120.8 . .
C51 C50 H50 120.8 . .
C52 C51 C50 119.6(7) . .
C52 C51 H51 120.2 . .
C50 C51 H51 120.2 . .
C53 C52 C51 119.9(7) . .
C53 C52 Cl9 120.2(7) . .
C51 C52 Cl9 119.9(7) . .
C54 C53 C52 119.3(7) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C53 C54 C49 120.1(7) . .
C53 C54 H54 119.9 . .
C49 C54 H54 119.9 . .
N9 C55 C56 114.6(5) . .
N9 C55 H55 122.7 . .
C56 C55 H55 122.7 . .
N10 C56 C57 122.6(5) . .
N10 C56 C55 114.7(5) . .
C57 C56 C55 122.6(6) . .
C56 C57 C58 117.6(5) . .
C56 C57 H57 121.2 . .
C58 C57 H57 121.2 . .
C59 C58 C57 120.6(5) . .
C59 C58 H58 119.7 . .
C57 C58 H58 119.7 . .
C58 C59 C60 117.8(5) . .
C58 C59 C62 122.2(5) . .
C60 C59 C62 119.9(5) . .
N10 C60 C59 121.6(5) . .
N10 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
N11 C61 C62 123.7(5) . .
N11 C61 H61 118.1 . .
C62 C61 H61 118.1 . .
C61 C62 C63 117.2(5) . .
C61 C62 C59 119.5(5) . .
C63 C62 C59 123.0(5) . .
C64 C63 C62 120.3(5) . .
C64 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C63 C64 C65 119.0(5) . .
C63 C64 H64 120.5 . .
C65 C64 H64 120.5 . .
N11 C65 C64 121.9(5) . .
N11 C65 C66 112.2(5) . .
C64 C65 C66 125.7(5) . .
N12 C66 C65 116.9(5) . .
N12 C66 H66 121.5 . .
C65 C66 H66 121.5 . .
C68 C67 C72 119.9(5) . .
C68 C67 N12 119.8(5) . .
C72 C67 N12 120.1(4) . .
C67 C68 C69 120.2(5) . .
C67 C68 H68 119.9 . .
C69 C68 H68 119.9 . .
C68 C69 C70 119.4(5) . .
C68 C69 H69 120.3 . .
C70 C69 H69 120.3 . .
C71 C70 C69 120.9(5) . .
C71 C70 Cl7 120.3(5) . .
C69 C70 Cl7 118.7(5) . .
C70 C71 C72 120.1(5) . .
C70 C71 H71 119.9 . .
C72 C71 H71 119.9 . .
C71 C72 C67 119.4(5) . .
C71 C72 H72 120.3 . .
C67 C72 H72 120.3 . .
C74 C73 C78 120.1(6) . .
C74 C73 N13 118.4(6) . .
C78 C73 N13 121.4(5) . .
C73 C74 C75 120.0(7) . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 117.5(6) . .
C76 C75 H75 121.2 . .
C74 C75 H75 121.2 . .
C75 C76 C77 124.0(6) . .
C75 C76 Cl17 119.0(5) . .
C77 C76 Cl17 116.7(6) . .
C78 C77 C76 117.7(7) . .
C78 C77 H77 121.2 . .
C76 C77 H77 121.2 . .
C77 C78 C73 120.6(6) . .
C77 C78 H78 119.7 . .
C73 C78 H78 119.7 . .
N13 C79 C80 118.0(5) . .
N13 C79 H79 121.0 . .
C80 C79 H79 121.0 . .
N14 C80 C81 122.7(5) . .
N14 C80 C79 116.0(5) . .
C81 C80 C79 121.3(5) . .
C82 C81 C80 120.3(5) . .
C82 C81 H81 119.9 . .
C80 C81 H81 119.9 . .
C81 C82 C83 118.4(5) . .
C81 C82 H82 120.8 . .
C83 C82 H82 120.8 . .
C84 C83 C82 117.3(5) . .
C84 C83 C86 120.2(5) . .
C82 C83 C86 122.5(5) . .
N14 C84 C83 123.7(5) . .
N14 C84 H84 118.2 . .
C83 C84 H84 118.2 . .
N15 C85 C86 123.7(4) . .
N15 C85 H85 118.2 . .
C86 C85 H85 118.2 . .
C85 C86 C87 117.5(5) . .
C85 C86 C83 118.4(4) . .
C87 C86 C83 124.1(5) . .
C88 C87 C86 119.5(5) . .
C88 C87 H87 120.3 . .
C86 C87 H87 120.3 . .
C89 C88 C87 119.8(5) . .
C89 C88 H88 120.1 . .
C87 C88 H88 120.1 . .
N15 C89 C88 120.6(5) . .
N15 C89 C90 113.3(4) . .
C88 C89 C90 126.0(4) . .
N16 C90 C91 119.8(5) . .
N16 C90 C89 113.8(4) . .
C91 C90 C89 126.4(5) . .
C92 C91 C90 120.3(5) . .
C92 C91 H91 119.9 . .
C90 C91 H91 119.9 . .
C91 C92 C93 120.1(4) . .
C91 C92 H92 120.0 . .
C93 C92 H92 120.0 . .
C94 C93 C92 116.4(5) . .
C94 C93 C96 118.8(4) . .
C92 C93 C96 124.7(4) . .
N16 C94 C93 123.9(5) . .
N16 C94 H94 118.0 . .
C93 C94 H94 118.0 . .
N17 C95 C96 123.5(5) . .
N17 C95 H95 118.2 . .
C96 C95 H95 118.2 . .
C97 C96 C95 116.5(5) . .
C97 C96 C93 124.8(5) . .
C95 C96 C93 118.6(4) . .
C98 C97 C96 120.1(5) . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C99 119.6(5) . .
C97 C98 H98 120.2 . .
C99 C98 H98 120.2 . .
N17 C99 C98 120.6(5) . .
N17 C99 C100 114.9(5) . .
C98 C99 C100 124.5(5) . .
N18 C100 C99 118.2(5) . .
N18 C100 H100 120.9 . .
C99 C100 H100 120.9 . .
C106 C101 C102 120.4(6) . .
C106 C101 N18 118.4(5) . .
C102 C101 N18 120.7(5) . .
C101 C102 C103 120.2(6) . .
C101 C102 H102 119.9 . .
C103 C102 H102 119.9 . .
C104 C103 C102 117.7(6) . .
C104 C103 H103 121.2 . .
C102 C103 H103 121.2 . .
C103 C104 C105 122.8(6) . .
C103 C104 Cl13 117.2(6) . .
C105 C104 Cl13 119.9(6) . .
C104 C105 C106 119.2(6) . .
C104 C105 H105 120.4 . .
C106 C105 H105 120.4 . .
C101 C106 C105 119.6(6) . .
C101 C106 H106 120.2 . .
C105 C106 H106 120.2 . .
C108 C107 C112 120.0(5) . .
C108 C107 N19 118.9(5) . .
C112 C107 N19 121.1(6) . .
C107 C108 C109 121.8(6) . .
C107 C108 H108 119.1 . .
C109 C108 H108 119.1 . .
C108 C109 C110 117.4(7) . .
C108 C109 H109 121.3 . .
C110 C109 H109 121.3 . .
C111 C110 C109 121.8(6) . .
C111 C110 Cl14 119.8(5) . .
C109 C110 Cl14 118.4(6) . .
C110 C111 C112 120.5(6) . .
C110 C111 H111 119.7 . .
C112 C111 H111 119.7 . .
C111 C112 C107 118.5(6) . .
C111 C112 H112 120.8 . .
C107 C112 H112 120.8 . .
N19 C113 C114 120.0(5) . .
N19 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
N20 C114 C115 122.0(5) . .
N20 C114 C113 115.2(5) . .
C115 C114 C113 122.6(5) . .
C114 C115 C116 119.9(5) . .
C114 C115 H115 120.1 . .
C116 C115 H115 120.1 . .
C117 C116 C115 117.7(6) . .
C117 C116 H116 121.2 . .
C115 C116 H116 121.2 . .
C118 C117 C116 117.3(5) . .
C118 C117 C120 119.2(5) . .
C116 C117 C120 123.5(5) . .
N20 C118 C117 124.9(5) . .
N20 C118 H118 117.5 . .
C117 C118 H118 117.5 . .
N21 C119 C120 123.2(5) . .
N21 C119 H119 118.4 . .
C120 C119 H119 118.4 . .
C121 C120 C119 117.6(5) . .
C121 C120 C117 124.7(5) . .
C119 C120 C117 117.7(5) . .
C120 C121 C122 118.9(5) . .
C120 C121 H121 120.6 . .
C122 C121 H121 120.6 . .
C123 C122 C121 120.7(6) . .
C123 C122 H122 119.6 . .
C121 C122 H122 119.6 . .
N21 C123 C122 120.1(5) . .
N21 C123 C124 114.4(5) . .
C122 C123 C124 125.5(5) . .
N22 C124 C125 120.3(5) . .
N22 C124 C123 112.8(5) . .
C125 C124 C123 126.9(5) . .
C126 C125 C124 122.0(6) . .
C126 C125 H125 119.0 . .
C124 C125 H125 119.0 . .
C125 C126 C127 119.1(6) . .
C125 C126 H126 120.5 . .
C127 C126 H126 120.5 . .
C128 C127 C126 116.9(5) . .
C128 C127 C130 118.4(5) . .
C126 C127 C130 124.7(5) . .
N22 C128 C127 123.8(5) . .
N22 C128 H128 118.1 . .
C127 C128 H128 118.1 . .
N23 C129 C130 125.4(6) . .
N23 C129 H129 117.3 . .
C130 C129 H129 117.3 . .
C129 C130 C131 117.9(5) . .
C129 C130 C127 118.4(5) . .
C131 C130 C127 123.7(6) . .
C130 C131 C132 117.9(6) . .
C130 C131 H131 121.1 . .
C132 C131 H131 121.1 . .
C133 C132 C131 119.0(6) . .
C133 C132 H132 120.5 . .
C131 C132 H132 120.5 . .
C132 C133 N23 123.0(5) . .
C132 C133 C134 123.3(6) . .
N23 C133 C134 113.7(5) . .
N24 C134 C133 120.4(6) . .
N24 C134 H134 119.8 . .
C133 C134 H134 119.8 . .
C136 C135 C140 120.6(6) . .
C136 C135 N24 118.2(5) . .
C140 C135 N24 121.2(6) . .
C135 C136 C137 120.7(6) . .
C135 C136 H136 119.7 . .
C137 C136 H136 119.7 . .
C136 C137 C138 117.8(7) . .
C136 C137 H137 121.1 . .
C138 C137 H137 121.1 . .
C139 C138 C137 122.0(6) . .
C139 C138 Cl16 120.1(6) . .
C137 C138 Cl16 117.9(6) . .
C138 C139 C140 118.3(6) . .
C138 C139 H139 120.9 . .
C140 C139 H139 120.9 . .
C135 C140 C139 120.7(7) . .
C135 C140 H140 119.7 . .
C139 C140 H140 119.7 . .
C146 C141 C142 119.5(6) . .
C146 C141 N25 117.5(5) . .
C142 C141 N25 123.0(5) . .
C141 C142 C143 120.2(5) . .
C141 C142 H142 119.9 . .
C143 C142 H142 119.9 . .
C144 C143 C142 118.2(5) . .
C144 C143 H143 120.9 . .
C142 C143 H143 120.9 . .
C145 C144 C143 123.2(6) . .
C145 C144 Cl15 118.5(5) . .
C143 C144 Cl15 118.3(5) . .
C144 C145 C146 117.7(6) . .
C144 C145 H145 121.2 . .
C146 C145 H145 121.2 . .
C141 C146 C145 121.2(5) . .
C141 C146 H146 119.4 . .
C145 C146 H146 119.4 . .
N25 C147 C148 119.6(5) . .
N25 C147 H147 120.2 . .
C148 C147 H147 120.2 . .
N26 C148 C149 119.9(5) . .
N26 C148 C147 116.7(5) . .
C149 C148 C147 123.3(5) . .
C148 C149 C150 119.4(5) . .
C148 C149 H149 120.3 . .
C150 C149 H149 120.3 . .
C151 C150 C149 119.2(6) . .
C151 C150 H150 120.4 . .
C149 C150 H150 120.4 . .
C150 C151 C152 118.2(5) . .
C150 C151 C154 122.5(5) . .
C152 C151 C154 119.3(5) . .
N26 C152 C151 123.4(5) . .
N26 C152 H152 118.3 . .
C151 C152 H152 118.3 . .
N27 C153 C154 123.1(5) . .
N27 C153 H153 118.4 . .
C154 C153 H153 118.4 . .
C155 C154 C153 117.3(5) . .
C155 C154 C151 124.6(4) . .
C153 C154 C151 118.1(4) . .
C156 C155 C154 119.8(5) . .
C156 C155 H155 120.1 . .
C154 C155 H155 120.1 . .
C155 C156 C157 120.3(5) . .
C155 C156 H156 119.8 . .
C157 C156 H156 119.8 . .
N27 C157 C156 121.0(5) . .
N27 C157 C158 113.2(4) . .
C156 C157 C158 125.7(5) . .
N28 C158 C159 121.7(5) . .
N28 C158 C157 113.0(4) . .
C159 C158 C157 125.3(4) . .
C160 C159 C158 120.2(5) . .
C160 C159 H159 119.9 . .
C158 C159 H159 119.9 . .
C159 C160 C161 118.9(5) . .
C159 C160 H160 120.6 . .
C161 C160 H160 120.6 . .
C163 C161 C160 117.9(5) . .
C163 C161 C165 118.2(4) . .
C160 C161 C165 123.9(5) . .
N28 C163 C161 124.4(4) . .
N28 C163 H163 117.8 . .
C161 C163 H163 117.8 . .
N29 C164 C165 124.3(5) . .
N29 C164 H164 117.9 . .
C165 C164 H164 117.9 . .
C166 C165 C164 118.6(5) . .
C166 C165 C161 123.3(5) . .
C164 C165 C161 118.2(5) . .
C165 C166 C167 119.4(5) . .
C165 C166 H166 120.3 . .
C167 C166 H166 120.3 . .
C166 C167 C168 117.7(6) . .
C166 C167 H167 121.2 . .
C168 C167 H167 121.2 . .
N29 C168 C167 122.2(5) . .
N29 C168 C169 116.2(5) . .
C167 C168 C169 121.5(5) . .
N30 C169 C168 119.7(5) . .
N30 C169 H169 120.2 . .
C168 C169 H169 120.2 . .
C171 C170 C175 119.6(5) . .
C171 C170 N30 117.9(5) . .
C175 C170 N30 122.5(5) . .
C170 C171 C172 120.2(5) . .
C170 C171 H171 119.9 . .
C172 C171 H171 119.9 . .
C173 C172 C171 119.3(5) . .
C173 C172 H172 120.3 . .
C171 C172 H172 120.3 . .
C172 C173 C174 121.4(5) . .
C172 C173 Cl18 120.5(4) . .
C174 C173 Cl18 118.1(5) . .
C175 C174 C173 118.8(6) . .
C175 C174 H174 120.6 . .
C173 C174 H174 120.6 . .
C174 C175 C170 120.5(5) . .
C174 C175 H175 119.7 . .
C170 C175 H175 119.7 . .
O3 Cl1 O4 111.1(4) . .
O3 Cl1 O1 111.5(3) . .
O4 Cl1 O1 110.4(3) . .
O3 Cl1 O2 107.9(3) . .
O4 Cl1 O2 107.8(4) . .
O1 Cl1 O2 108.0(3) . .
O5 Cl2 O7 110.3(3) . .
O5 Cl2 O6 110.7(3) . .
O7 Cl2 O6 109.9(3) . .
O5 Cl2 O8 106.7(4) . .
O7 Cl2 O8 109.4(4) . .
O6 Cl2 O8 109.8(4) . .
O13' Cl4 O15' 117.9(7) . .
O15 Cl4 O14 120.2(7) . .
O15 Cl4 O16 113.1(6) . .
O13' Cl4 O16 119.0(6) . .
O15' Cl4 O16 112.6(5) . .
O14 Cl4 O16 111.3(5) . .
O13' Cl4 O14' 108.1(9) . .
O15' Cl4 O14' 92.5(8) . .
O16 Cl4 O14' 101.4(7) . .
O15 Cl4 O13 104.6(8) . .
O14 Cl4 O13 104.8(7) . .
O16 Cl4 O13 100.1(5) . .
O17 Cl5 O18 113.0(10) . .
O17 Cl5 O20 109.1(6) . .
O18 Cl5 O20 111.8(8) . .
O17 Cl5 O19 109.0(6) . .
O18 Cl5 O19 107.0(8) . .
O20 Cl5 O19 106.8(6) . .
O19' Cl5' O18' 110.1(8) . .
O19' Cl5' O20' 111.8(9) . .
O18' Cl5' O20' 109.6(7) . .
O19' Cl5' O17' 111.9(9) . .
O18' Cl5' O17' 108.8(6) . .
O20' Cl5' O17' 104.4(6) . .
O22 Cl6 O21 113.2(10) . .
O22 Cl6 O24 109.5(10) . .
O21 Cl6 O24 112.4(11) . .
O22 Cl6 O23 106.1(10) . .
O21 Cl6 O23 110.2(11) . .
O24 Cl6 O23 104.9(11) . .
N1S C1S C2S 179.0(11) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 177.2(12) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
N3S C5S C6S 170.8(17) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
N3S' C5S' C6S' 153(4) . .
C5S' C6S' H6S4 109.5 . .
C5S' C6S' H6S5 109.5 . .
H6S4 C6S' H6S5 109.5 . .
C5S' C6S' H6S6 109.5 . .
H6S4 C6S' H6S6 109.5 . .
H6S5 C6S' H6S6 109.5 . .
N4S C7S C8S 169.9(15) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N5S C9S C10S 178.2(11) . .
C9S C10S H10A 109.5 . .
C9S C10S H10B 109.5 . .
H10A C10S H10B 109.5 . .
C9S C10S H10C 109.5 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
N6S C11S C12S 178.6(9) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N7S C13S C14S 170.1(15) . .
C13S C14S H14A 109.5 . .
C13S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C13S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
N8S C15S C16S 176.9(12) . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
H16A C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
N9S C17S C18S 176.2(10) . .
C17S C18S H18A 109.5 . .
C17S C18S H18B 109.5 . .
H18A C18S H18B 109.5 . .
C17S C18S H18C 109.5 . .
H18A C18S H18C 109.5 . .
H18B C18S H18C 109.5 . .
N10S C19S C20S 150(2) . .
C19S C20S H20A 109.5 . .
C19S C20S H20B 109.5 . .
H20A C20S H20B 109.5 . .
C19S C20S H20C 109.5 . .
H20A C20S H20C 109.5 . .
H20B C20S H20C 109.5 . .
Br7 Fe7 Br8 110.08(12) . .
Br7 Fe7 Br10 110.33(14) . .
Br8 Fe7 Br10 109.17(11) . .
Br7 Fe7 Br9 107.65(14) . .
Br8 Fe7 Br9 110.54(16) . .
Br10 Fe7 Br9 109.06(13) . .
O10 Cl3 O11 116.6(10) . .
O10 Cl3 O12 117.5(9) . .
O11 Cl3 O12 114.8(9) . .
O10 Cl3 O9 102.4(9) . .
O11 Cl3 O9 99.7(9) . .
O12 Cl3 O9 101.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N15 1.960(4) .
Fe1 N11 1.966(4) .
Fe1 N1 1.967(4) .
Fe1 N16 1.967(4) .
Fe1 N2 1.973(4) .
Fe1 N12 1.977(4) .
Fe2 N22 1.960(4) .
Fe2 N7 1.966(4) .
Fe2 N9 1.970(5) .
Fe2 N21 1.980(4) .
Fe2 N8 1.986(5) .
Fe2 N10 1.997(4) .
Fe3 N28 1.965(4) .
Fe3 N4 1.968(4) .
Fe3 N6 1.974(4) .
Fe3 N27 1.974(4) .
Fe3 N5 1.979(5) .
Fe3 N3 1.987(4) .
Fe4 N17 2.147(4) .
Fe4 N20 2.157(4) .
Fe4 N18 2.240(4) .
Fe4 N19 2.312(4) .
Fe4 Br1 2.5405(9) .
Fe4 Br2 2.5547(9) .
Fe5 N23 2.165(5) .
Fe5 N26 2.175(5) .
Fe5 N24 2.245(5) .
Fe5 N25 2.255(5) .
Fe5 Br5 2.5485(11) .
Fe5 Br6 2.5594(11) .
Fe6 N29 2.184(4) .
Fe6 N14 2.198(4) .
Fe6 N13 2.224(5) .
Fe6 N30 2.304(5) .
Fe6 Br3 2.5245(10) .
Fe6 Br4 2.5920(10) .
N1 C7 1.306(7) .
N1 C1 1.451(6) .
N2 C12 1.340(6) .
N2 C8 1.362(7) .
N3 C13 1.333(6) .
N3 C17 1.349(7) .
N4 C18 1.280(6) .
N4 C19 1.439(6) .
N5 C31 1.283(7) .
N5 C25 1.434(7) .
N6 C36 1.345(6) .
N6 C32 1.359(7) .
N7 C37 1.330(6) .
N7 C41 1.360(7) .
N8 C42 1.284(7) .
N8 C43 1.440(6) .
N9 C55 1.293(7) .
N9 C49 1.454(7) .
N10 C56 1.339(7) .
N10 C60 1.344(6) .
N11 C61 1.341(6) .
N11 C65 1.371(7) .
N12 C66 1.279(7) .
N12 C67 1.450(7) .
N13 C79 1.280(7) .
N13 C73 1.428(7) .
N14 C84 1.336(6) .
N14 C80 1.352(7) .
N15 C85 1.344(6) .
N15 C89 1.368(6) .
N16 C94 1.332(6) .
N16 C90 1.371(6) .
N17 C95 1.317(6) .
N17 C99 1.370(6) .
N18 C100 1.275(6) .
N18 C101 1.408(7) .
N19 C113 1.263(7) .
N19 C107 1.435(7) .
N20 C118 1.312(6) .
N20 C114 1.349(6) .
N21 C119 1.330(6) .
N21 C123 1.352(7) .
N22 C128 1.343(6) .
N22 C124 1.361(7) .
N23 C129 1.326(7) .
N23 C133 1.370(8) .
N24 C134 1.255(8) .
N24 C135 1.440(7) .
N25 C147 1.299(7) .
N25 C141 1.423(8) .
N26 C152 1.307(7) .
N26 C148 1.366(7) .
N27 C153 1.321(6) .
N27 C157 1.366(6) .
N28 C163 1.339(6) .
N28 C158 1.364(6) .
N29 C164 1.325(6) .
N29 C168 1.358(7) .
N30 C169 1.278(6) .
N30 C170 1.415(7) .
C1 C6 1.364(8) .
C1 C2 1.390(7) .
C2 C3 1.398(7) .
C2 H2 0.9500 .
C3 C4 1.348(8) .
C3 H3 0.9500 .
C4 C5 1.399(8) .
C4 Cl8 1.740(5) .
C5 C6 1.411(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.449(7) .
C7 H7 0.9500 .
C8 C9 1.387(7) .
C9 C10 1.419(7) .
C9 H9 0.9500 .
C10 C11 1.384(8) .
C10 H10 0.9500 .
C11 C12 1.407(6) .
C11 C14 1.474(6) .
C12 H12 0.9500 .
C13 C14 1.414(6) .
C13 H13 0.9500 .
C14 C15 1.385(8) .
C15 C16 1.407(7) .
C15 H15 0.9500 .
C16 C17 1.365(7) .
C16 H16 0.9500 .
C17 C18 1.467(6) .
C18 H18 0.9500 .
C19 C24 1.350(9) .
C19 C20 1.369(9) .
C20 C21 1.402(10) .
C20 H20 0.9500 .
C21 C22 1.356(14) .
C21 H21 0.9500 .
C22 C23 1.352(14) .
C22 Cl11 1.735(7) .
C23 C24 1.395(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.371(8) .
C25 C26 1.411(8) .
C26 C27 1.368(9) .
C26 H26 0.9500 .
C27 C28 1.392(10) .
C27 H27 0.9500 .
C28 C29 1.405(10) .
C28 Cl12 1.711(7) .
C29 C30 1.390(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.449(8) .
C31 H31 0.9500 .
C32 C33 1.369(7) .
C33 C34 1.380(8) .
C33 H33 0.9500 .
C34 C35 1.400(8) .
C34 H34 0.9500 .
C35 C36 1.386(7) .
C35 C38 1.486(7) .
C36 H36 0.9500 .
C37 C38 1.417(7) .
C37 H37 0.9500 .
C38 C39 1.403(8) .
C39 C40 1.362(8) .
C39 H39 0.9500 .
C40 C41 1.401(7) .
C40 H40 0.9500 .
C41 C42 1.449(7) .
C42 H42 0.9500 .
C43 C44 1.379(8) .
C43 C48 1.396(7) .
C44 C45 1.366(8) .
C44 H44 0.9500 .
C45 C46 1.381(8) .
C45 H45 0.9500 .
C46 C47 1.380(8) .
C46 Cl10 1.759(6) .
C47 C48 1.376(7) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.350(9) .
C49 C54 1.386(8) .
C50 C51 1.400(10) .
C50 H50 0.9500 .
C51 C52 1.397(12) .
C51 H51 0.9500 .
C52 C53 1.381(11) .
C52 Cl9 1.740(8) .
C53 C54 1.361(9) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.462(8) .
C55 H55 0.9500 .
C56 C57 1.389(8) .
C57 C58 1.396(8) .
C57 H57 0.9500 .
C58 C59 1.375(8) .
C58 H58 0.9500 .
C59 C60 1.413(7) .
C59 C62 1.484(7) .
C60 H60 0.9500 .
C61 C62 1.394(7) .
C61 H61 0.9500 .
C62 C63 1.401(8) .
C63 C64 1.366(7) .
C63 H63 0.9500 .
C64 C65 1.394(7) .
C64 H64 0.9500 .
C65 C66 1.451(7) .
C66 H66 0.9500 .
C67 C68 1.377(7) .
C67 C72 1.397(7) .
C68 C69 1.379(8) .
C68 H68 0.9500 .
C69 C70 1.381(8) .
C69 H69 0.9500 .
C70 C71 1.366(8) .
C70 Cl7 1.744(6) .
C71 C72 1.378(8) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.372(8) .
C73 C78 1.391(9) .
C74 C75 1.403(10) .
C74 H74 0.9500 .
C75 C76 1.360(11) .
C75 H75 0.9500 .
C76 C77 1.374(9) .
C76 Cl17 1.776(7) .
C77 C78 1.371(8) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C80 1.473(7) .
C79 H79 0.9500 .
C80 C81 1.370(8) .
C81 C82 1.367(8) .
C81 H81 0.9500 .
C82 C83 1.418(8) .
C82 H82 0.9500 .
C83 C84 1.395(7) .
C83 C86 1.480(7) .
C84 H84 0.9500 .
C85 C86 1.362(7) .
C85 H85 0.9500 .
C86 C87 1.406(7) .
C87 C88 1.380(7) .
C87 H87 0.9500 .
C88 C89 1.374(7) .
C88 H88 0.9500 .
C89 C90 1.462(7) .
C90 C91 1.396(6) .
C91 C92 1.361(7) .
C91 H91 0.9500 .
C92 C93 1.420(7) .
C92 H92 0.9500 .
C93 C94 1.381(6) .
C93 C96 1.461(7) .
C94 H94 0.9500 .
C95 C96 1.412(7) .
C95 H95 0.9500 .
C96 C97 1.403(7) .
C97 C98 1.375(8) .
C97 H97 0.9500 .
C98 C99 1.391(7) .
C98 H98 0.9500 .
C99 C100 1.448(8) .
C100 H100 0.9500 .
C101 C106 1.382(8) .
C101 C102 1.395(8) .
C102 C103 1.406(8) .
C102 H102 0.9500 .
C103 C104 1.372(9) .
C103 H103 0.9500 .
C104 C105 1.380(10) .
C104 Cl13 1.747(7) .
C105 C106 1.389(10) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.366(9) .
C107 C112 1.415(7) .
C108 C109 1.387(8) .
C108 H108 0.9500 .
C109 C110 1.400(9) .
C109 H109 0.9500 .
C110 C111 1.366(10) .
C110 Cl14 1.739(6) .
C111 C112 1.382(9) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C114 1.463(8) .
C113 H113 0.9500 .
C114 C115 1.372(8) .
C115 C116 1.412(8) .
C115 H115 0.9500 .
C116 C117 1.397(7) .
C116 H116 0.9500 .
C117 C118 1.394(8) .
C117 C120 1.478(7) .
C118 H118 0.9500 .
C119 C120 1.393(7) .
C119 H119 0.9500 .
C120 C121 1.376(8) .
C121 C122 1.391(8) .
C121 H121 0.9500 .
C122 C123 1.373(8) .
C122 H122 0.9500 .
C123 C124 1.462(7) .
C124 C125 1.365(8) .
C125 C126 1.347(8) .
C125 H125 0.9500 .
C126 C127 1.399(8) .
C126 H126 0.9500 .
C127 C128 1.384(8) .
C127 C130 1.475(8) .
C128 H128 0.9500 .
C129 C130 1.384(8) .
C129 H129 0.9500 .
C130 C131 1.398(9) .
C131 C132 1.426(8) .
C131 H131 0.9500 .
C132 C133 1.369(9) .
C132 H132 0.9500 .
C133 C134 1.470(8) .
C134 H134 0.9500 .
C135 C136 1.356(9) .
C135 C140 1.366(8) .
C136 C137 1.387(9) .
C136 H136 0.9500 .
C137 C138 1.393(10) .
C137 H137 0.9500 .
C138 C139 1.363(10) .
C138 Cl16 1.740(7) .
C139 C140 1.388(8) .
C139 H139 0.9500 .
C140 H140 0.9500 .
C141 C146 1.379(8) .
C141 C142 1.388(7) .
C142 C143 1.388(8) .
C142 H142 0.9500 .
C143 C144 1.374(8) .
C143 H143 0.9500 .
C144 C145 1.367(8) .
C144 Cl15 1.760(6) .
C145 C146 1.386(9) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.427(8) .
C147 H147 0.9500 .
C148 C149 1.382(8) .
C149 C150 1.390(8) .
C149 H149 0.9500 .
C150 C151 1.366(8) .
C150 H150 0.9500 .
C151 C152 1.382(8) .
C151 C154 1.502(8) .
C152 H152 0.9500 .
C153 C154 1.410(6) .
C153 H153 0.9500 .
C154 C155 1.384(7) .
C155 C156 1.357(8) .
C155 H155 0.9500 .
C156 C157 1.381(6) .
C156 H156 0.9500 .
C157 C158 1.481(7) .
C158 C159 1.390(7) .
C159 C160 1.363(8) .
C159 H159 0.9500 .
C160 C161 1.399(7) .
C160 H160 0.9500 .
C161 C163 1.378(7) .
C161 C165 1.491(7) .
C163 H163 0.9500 .
C164 C165 1.390(7) .
C164 H164 0.9500 .
C165 C166 1.381(8) .
C166 C167 1.399(8) .
C166 H166 0.9500 .
C167 C168 1.424(8) .
C167 H167 0.9500 .
C168 C169 1.454(8) .
C169 H169 0.9500 .
C170 C171 1.387(7) .
C170 C175 1.395(8) .
C171 C172 1.388(8) .
C171 H171 0.9500 .
C172 C173 1.380(8) .
C172 H172 0.9500 .
C173 C174 1.389(8) .
C173 Cl18 1.738(6) .
C174 C175 1.383(8) .
C174 H174 0.9500 .
C175 H175 0.9500 .
Cl1 O3 1.414(4) .
Cl1 O4 1.416(4) .
Cl1 O1 1.417(4) .
Cl1 O2 1.424(5) .
Cl2 O5 1.416(4) .
Cl2 O7 1.422(5) .
Cl2 O6 1.425(4) .
Cl2 O8 1.426(6) .
Cl4 O15 1.371(7) .
Cl4 O13' 1.385(10) .
Cl4 O15' 1.389(8) .
Cl4 O14 1.402(7) .
Cl4 O16 1.406(4) .
Cl4 O14' 1.445(12) .
Cl4 O13 1.477(7) .
Cl5 O17 1.403(8) .
Cl5 O18 1.412(8) .
Cl5 O20 1.415(7) .
Cl5 O19 1.434(7) .
Cl5' O19' 1.394(9) .
Cl5' O18' 1.407(7) .
Cl5' O20' 1.420(8) .
Cl5' O17' 1.423(7) .
Cl6 O22 1.395(9) .
Cl6 O21 1.398(9) .
Cl6 O24 1.433(9) .
Cl6 O23 1.436(9) .
N1S C1S 1.111(9) .
C1S C2S 1.439(11) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.087(10) .
C3S C4S 1.477(16) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.191(15) .
C5S C6S 1.387(14) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N3S' C5S' 1.20(2) .
C5S' C6S' 1.48(2) .
C6S' H6S4 0.9800 .
C6S' H6S5 0.9800 .
C6S' H6S6 0.9800 .
N4S C7S 1.217(16) .
C7S C8S 1.541(18) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N5S C9S 1.139(10) .
C9S C10S 1.429(14) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
N6S C11S 1.092(8) .
C11S C12S 1.443(10) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N7S C13S 1.226(16) .
C13S C14S 1.586(18) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
N8S C15S 1.129(11) .
C15S C16S 1.477(14) .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
N9S C17S 1.003(8) .
C17S C18S 1.525(14) .
C18S H18A 0.9800 .
C18S H18B 0.9800 .
C18S H18C 0.9800 .
N10S C19S 1.27(2) .
C19S C20S 1.56(2) .
C20S H20A 0.9800 .
C20S H20B 0.9800 .
C20S H20C 0.9800 .
Fe7 Br7 2.323(3) .
Fe7 Br8 2.343(3) .
Fe7 Br10 2.367(3) .
Fe7 Br9 2.378(6) .
Cl3 O10 1.370(11) .
Cl3 O11 1.395(11) .
Cl3 O12 1.415(11) .
Cl3 O9 1.707(12) .
