#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311270.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_4311270
loop_
_publ_author_name
'Rolf W. Saalfrank'
'Christian Deutscher'
'Stefan Sperner'
'Takayuki Nakajima'
'Ayuk M. Ako'
'Eveline Uller'
'Frank Hampel'
'Frank W. Heinemann'
_publ_contact_author             'Dr. Frank Hampel'
_publ_contact_author_email       hampel@organik.uni-erlangen.de
_publ_section_title
;
 Six-Membered Metalla-coronands. Synthesis and Crystal Packing: Columns,
 Compartments, and 3D-Networks,
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic049799w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C120 H132 Cl6 Fe6 N12 O12, 6(C H Cl3)'
_chemical_formula_sum            'C126 H138 Cl24 Fe6 N12 O12'
_chemical_formula_weight         3198.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   41.114(2)
_cell_length_b                   41.114(2)
_cell_length_c                   21.987(1)
_cell_measurement_reflns_used    479
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     32187(3)
_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2001)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2001)'
_computing_data_reduction        'EVALCCD (Bruker-Nonius, 2001)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'φ- and ω-scans with 1.6 ° and 96 sec per frame'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120889
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             14742
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.655
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         16363
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+480.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                11050
_reflns_number_total             16363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049799wsi20040216_012135_04.cif
_cod_data_source_block           rs0203
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'rhombohedric' was replaced with
'rhombohedral' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4311270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.531223(17) 0.020808(17) 0.13677(3) 0.01276(14) Uani 1 1 d . . .
Fe2 Fe 0.516353(17) -0.054683(17) 0.07227(3) 0.01320(14) Uani 1 1 d . . .
Fe3 Fe 0.478361(17) -0.079948(17) -0.05782(3) 0.01452(14) Uani 1 1 d . . .
Cl1 Cl 0.51711(3) 0.00619(3) 0.23896(5) 0.0177(2) Uani 1 1 d . . .
Cl2 Cl 0.55442(3) -0.08251(3) 0.07484(5) 0.0188(2) Uani 1 1 d . . .
Cl3 Cl 0.43105(3) -0.13801(3) -0.09037(5) 0.0223(2) Uani 1 1 d . . .
O1 O 0.54915(8) 0.05190(8) 0.06051(13) 0.0154(6) Uani 1 1 d . . .
O2 O 0.55575(8) -0.00973(8) 0.11513(13) 0.0149(6) Uani 1 1 d . . .
O3 O 0.49082(8) -0.02660(8) 0.10044(13) 0.0147(6) Uani 1 1 d . . .
O4 O 0.47210(8) -0.09602(8) 0.02848(13) 0.0155(6) Uani 1 1 d . . .
O5 O 0.52448(8) -0.04002(9) -0.01407(13) 0.0158(6) Uani 1 1 d . . .
O6 O 0.49224(9) -0.05250(9) -0.13772(13) 0.0164(6) Uani 1 1 d . . .
N1 N 0.59306(10) 0.06044(11) 0.15996(17) 0.0180(8) Uani 1 1 d . . .
N2 N 0.48106(10) -0.09194(10) 0.14926(16) 0.0153(7) Uani 1 1 d . . .
N3 N 0.52274(11) -0.09159(11) -0.09432(17) 0.0190(8) Uani 1 1 d . . .
N4 N 0.61189(15) 0.08395(13) 0.3763(2) 0.0372(11) Uani 1 1 d . . .
N5 N 0.54220(13) -0.15292(12) 0.22957(19) 0.0278(9) Uani 1 1 d . . .
N6 N 0.48523(17) -0.21250(17) -0.1669(2) 0.0485(14) Uani 1 1 d . . .
C1 C 0.58737(12) 0.06543(13) 0.04703(19) 0.0167(9) Uani 1 1 d . . .
C2 C 0.61114(12) 0.08308(13) 0.1043(2) 0.0173(9) Uani 1 1 d . . .
C3 C 0.60668(12) 0.03418(13) 0.1761(2) 0.0182(9) Uani 1 1 d . . .
C4 C 0.59384(12) 0.00311(13) 0.1293(2) 0.0187(9) Uani 1 1 d . . .
C5 C 0.59783(13) 0.08543(13) 0.2127(2) 0.0183(9) Uani 1 1 d . . .
C6 C 0.63950(13) 0.11271(13) 0.2279(2) 0.0199(9) Uani 1 1 d . . .
C7 C 0.64752(13) 0.13373(12) 0.2903(2) 0.0179(9) Uani 1 1 d . . .
C8 C 0.62738(14) 0.10566(13) 0.3387(2) 0.0240(10) Uani 1 1 d . . .
C9 C 0.63474(13) 0.16294(13) 0.2942(2) 0.0220(10) Uani 1 1 d . . .
C10 C 0.62026(15) 0.17273(15) 0.2441(3) 0.0295(11) Uani 1 1 d . . .
C11 C 0.60858(18) 0.19884(17) 0.2508(3) 0.0411(14) Uani 1 1 d . . .
C12 C 0.61203(17) 0.21621(17) 0.3063(3) 0.0430(15) Uani 1 1 d . . .
C13 C 0.62656(15) 0.20707(15) 0.3559(3) 0.0332(12) Uani 1 1 d . . .
C14 C 0.63749(14) 0.18037(14) 0.3499(3) 0.0286(11) Uani 1 1 d . . .
C15 C 0.69043(13) 0.15165(13) 0.3016(2) 0.0195(9) Uani 1 1 d . . .
C16 C 0.71504(14) 0.18956(14) 0.2902(2) 0.0234(10) Uani 1 1 d . . .
C17 C 0.75343(14) 0.20424(15) 0.2975(2) 0.0281(11) Uani 1 1 d . . .
C18 C 0.76800(15) 0.18185(16) 0.3157(2) 0.0292(11) Uani 1 1 d . . .
C19 C 0.74354(16) 0.14399(16) 0.3268(2) 0.0312(12) Uani 1 1 d . . .
C20 C 0.70477(15) 0.12886(14) 0.3197(2) 0.0247(10) Uani 1 1 d . . .
C21 C 0.45403(12) -0.05079(12) 0.1232(2) 0.0169(9) Uani 1 1 d . . .
C22 C 0.45505(12) -0.07819(12) 0.1695(2) 0.0171(9) Uani 1 1 d . . .
C23 C 0.46086(13) -0.12980(12) 0.1216(2) 0.0177(9) Uani 1 1 d . . .
C24 C 0.44409(13) -0.12791(12) 0.0605(2) 0.0183(9) Uani 1 1 d . . .
C25 C 0.50649(13) -0.08935(13) 0.1992(2) 0.0180(9) Uani 1 1 d . . .
C26 C 0.48837(12) -0.11312(13) 0.2562(2) 0.0170(9) Uani 1 1 d . . .
C27 C 0.51812(13) -0.11606(13) 0.2963(2) 0.0193(9) Uani 1 1 d . . .
C28 C 0.53246(13) -0.13657(13) 0.2587(2) 0.0199(9) Uani 1 1 d . . .
C29 C 0.55216(13) -0.07703(13) 0.3120(2) 0.0193(9) Uani 1 1 d . . .
C30 C 0.54631(14) -0.04687(14) 0.3231(2) 0.0217(10) Uani 1 1 d . . .
C31 C 0.57657(14) -0.01133(14) 0.3371(2) 0.0246(10) Uani 1 1 d . . .
C32 C 0.61240(15) -0.00603(15) 0.3400(2) 0.0311(12) Uani 1 1 d . . .
C33 C 0.61830(14) -0.03564(16) 0.3294(2) 0.0298(11) Uani 1 1 d . . .
C34 C 0.58832(14) -0.07131(14) 0.3150(2) 0.0235(10) Uani 1 1 d . . .
C35 C 0.49948(13) -0.13920(14) 0.3542(2) 0.0197(9) Uani 1 1 d . . .
C36 C 0.49429(14) -0.12226(14) 0.4051(2) 0.0236(10) Uani 1 1 d . . .
C37 C 0.47663(15) -0.14298(16) 0.4566(2) 0.0291(11) Uani 1 1 d . . .
C38 C 0.46295(15) -0.18162(16) 0.4579(2) 0.0307(12) Uani 1 1 d . . .
C39 C 0.46797(16) -0.19868(15) 0.4076(3) 0.0332(12) Uani 1 1 d . . .
C40 C 0.48660(15) -0.17775(15) 0.3563(2) 0.0279(11) Uani 1 1 d . . .
C41 C 0.55793(13) -0.02679(13) -0.0489(2) 0.0196(9) Uani 1 1 d . . .
C42 C 0.56043(12) -0.06043(13) -0.0743(2) 0.0186(9) Uani 1 1 d . . .
C43 C 0.51806(14) -0.09164(14) -0.1618(2) 0.0227(10) Uani 1 1 d . . .
C44 C 0.51639(14) -0.05671(14) -0.1791(2) 0.0220(10) Uani 1 1 d . . .
C45 C 0.51514(14) -0.12897(14) -0.0710(2) 0.0242(10) Uani 1 1 d . . .
C46 C 0.54674(14) -0.13731(14) -0.0825(2) 0.0264(11) Uani 1 1 d . . .
C47 C 0.53423(15) -0.17994(14) -0.0790(2) 0.0256(10) Uani 1 1 d . . .
C48 C 0.50680(17) -0.19862(15) -0.1289(2) 0.0312(12) Uani 1 1 d . . .
C49 C 0.51432(16) -0.19932(15) -0.0191(2) 0.0279(11) Uani 1 1 d . . .
C50 C 0.52225(18) -0.17907(16) 0.0355(3) 0.0344(13) Uani 1 1 d . . .
C51 C 0.5045(2) -0.1971(2) 0.0887(3) 0.0416(15) Uani 1 1 d . . .
C52 C 0.4797(2) -0.2348(2) 0.0899(3) 0.0473(17) Uani 1 1 d . . .
C53 C 0.47190(19) -0.25558(19) 0.0361(3) 0.0465(16) Uani 1 1 d . . .
C54 C 0.48916(17) -0.23788(16) -0.0176(3) 0.0349(12) Uani 1 1 d . . .
C55 C 0.56927(15) -0.18377(14) -0.0892(2) 0.0260(10) Uani 1 1 d . . .
C56 C 0.59516(17) -0.17506(15) -0.0418(2) 0.0307(12) Uani 1 1 d . . .
C57 C 0.62754(16) -0.17621(15) -0.0508(3) 0.0320(12) Uani 1 1 d . . .
C58 C 0.63513(17) -0.18668(16) -0.1066(3) 0.0340(12) Uani 1 1 d . . .
C59 C 0.60980(18) -0.19493(17) -0.1541(3) 0.0358(13) Uani 1 1 d . . .
C60 C 0.57793(17) -0.19279(15) -0.1456(2) 0.0316(12) Uani 1 1 d . . .
C100 C 0.67464(16) -0.07110(17) -0.1282(3) 0.0391(13) Uani 1 1 d D . .
Cl11 Cl 0.63621(4) -0.09596(4) -0.17656(7) 0.0398(3) Uani 1 1 d D . .
Cl12 Cl 0.71673(4) -0.05161(4) -0.16898(7) 0.0377(3) Uani 1 1 d D . .
Cl13 Cl 0.67137(6) -0.03524(6) -0.08821(8) 0.0588(5) Uani 1 1 d D . .
C200 C 0.62885(14) 0.02480(14) -0.2284(2) 0.0274(11) Uani 1 1 d . . .
Cl21 Cl 0.61738(4) -0.02246(4) -0.23628(7) 0.0387(3) Uani 1 1 d . . .
Cl22 Cl 0.63400(4) 0.03722(4) -0.15118(6) 0.0372(3) Uani 1 1 d . . .
Cl23 Cl 0.59446(4) 0.03202(4) -0.26286(8) 0.0441(4) Uani 1 1 d . . .
C300 C 0.7240 0.4219 0.7144 0.237 Uani 0.50 1 d PD A 1
Cl31 Cl 0.7404 0.4420 0.6442 0.102 Uani 0.50 1 d PD A 1
Cl32 Cl 0.6987 0.4376 0.7505 0.124 Uani 0.50 1 d PD A 1
Cl33 Cl 0.6984 0.3728 0.7088 0.583 Uani 0.50 1 d PD A 1
C301 C 0.7048 0.4026 0.5338 0.321 Uani 0.25 1 d PD B 2
Cl34 Cl 0.7400 0.4291 0.5841 0.210 Uani 0.25 1 d PD B 2
Cl35 Cl 0.7179 0.3775 0.4883 0.207 Uani 0.25 1 d PD . 2
Cl36 Cl 0.6580 0.3797 0.5568 0.968 Uani 0.25 1 d PD B 2
C302 C 0.6714 0.3787 0.6642 0.119 Uani 0.25 1 d PD C 3
Cl37 Cl 0.6406 0.3653 0.6043 0.115 Uani 0.25 1 d PD C 3
Cl38 Cl 0.7159 0.4152 0.6643 0.348 Uani 0.25 1 d PD C 3
Cl39 Cl 0.6564 0.3684 0.7404 0.887 Uani 0.25 1 d PD C 3
H1A H 0.5905 0.0455 0.0331 0.050 Uiso 1 1 d . . .
H1B H 0.5970 0.0830 0.0154 0.050 Uiso 1 1 d . . .
H2A H 0.6343 0.0842 0.1010 0.050 Uiso 1 1 d . . .
H2B H 0.6133 0.1054 0.1082 0.050 Uiso 1 1 d . . .
H3A H 0.6343 0.0465 0.1792 0.050 Uiso 1 1 d . . .
H3B H 0.5977 0.0244 0.2157 0.050 Uiso 1 1 d . . .
H4A H 0.5971 -0.0164 0.1444 0.050 Uiso 1 1 d . . .
H4B H 0.6091 0.0133 0.0937 0.050 Uiso 1 1 d . . .
H5A H 0.5860 0.0986 0.2045 0.050 Uiso 1 1 d . . .
H5B H 0.5864 0.0694 0.2451 0.050 Uiso 1 1 d . . .
H6A H 0.6531 0.1301 0.1980 0.050 Uiso 1 1 d . . .
H6B H 0.6537 0.0989 0.2319 0.050 Uiso 1 1 d . . .
H10 H 0.6153 0.1610 0.2049 0.050 Uiso 1 1 d . . .
H11 H 0.5971 0.2060 0.2148 0.050 Uiso 1 1 d . . .
H12 H 0.6038 0.2330 0.3128 0.050 Uiso 1 1 d . . .
H13 H 0.6288 0.2196 0.3946 0.050 Uiso 1 1 d . . .
H14 H 0.6515 0.1762 0.3875 0.050 Uiso 1 1 d . . .
H16 H 0.7062 0.2057 0.2728 0.050 Uiso 1 1 d . . .
H17 H 0.7695 0.2297 0.2886 0.050 Uiso 1 1 d . . .
H18 H 0.7948 0.1917 0.3234 0.050 Uiso 1 1 d . . .
H19 H 0.7571 0.1314 0.3375 0.050 Uiso 1 1 d . . .
H20 H 0.6858 0.1021 0.3325 0.050 Uiso 1 1 d . . .
H21A H 0.4376 -0.0630 0.0896 0.050 Uiso 1 1 d . . .
H21B H 0.4422 -0.0372 0.1418 0.050 Uiso 1 1 d . . .
H22A H 0.4631 -0.0657 0.2062 0.050 Uiso 1 1 d . . .
H22B H 0.4291 -0.0994 0.1790 0.050 Uiso 1 1 d . . .
H23A H 0.4799 -0.1382 0.1176 0.050 Uiso 1 1 d . . .
H23B H 0.4417 -0.1477 0.1485 0.050 Uiso 1 1 d . . .
H24A H 0.4236 -0.1244 0.0662 0.050 Uiso 1 1 d . . .
H24B H 0.4385 -0.1511 0.0373 0.050 Uiso 1 1 d . . .
H25A H 0.5221 -0.0970 0.1818 0.050 Uiso 1 1 d . . .
H25B H 0.5220 -0.0646 0.2119 0.050 Uiso 1 1 d . . .
H26A H 0.4750 -0.1036 0.2806 0.050 Uiso 1 1 d . . .
H26B H 0.4679 -0.1394 0.2432 0.050 Uiso 1 1 d . . .
H30 H 0.5189 -0.0520 0.3219 0.050 Uiso 1 1 d . . .
H31 H 0.5695 0.0092 0.3461 0.050 Uiso 1 1 d . . .
H32 H 0.6305 0.0175 0.3439 0.050 Uiso 1 1 d . . .
H33 H 0.6390 -0.0336 0.3270 0.050 Uiso 1 1 d . . .
H34 H 0.5947 -0.0920 0.3119 0.050 Uiso 1 1 d . . .
H36 H 0.5014 -0.0980 0.4070 0.050 Uiso 1 1 d . . .
H37 H 0.4730 -0.1314 0.4884 0.050 Uiso 1 1 d . . .
H38 H 0.4479 -0.1944 0.4921 0.050 Uiso 1 1 d . . .
H39 H 0.4600 -0.2235 0.4073 0.050 Uiso 1 1 d . . .
H40 H 0.4875 -0.1871 0.3299 0.050 Uiso 1 1 d . . .
H41A H 0.5813 -0.0108 -0.0243 0.050 Uiso 1 1 d . . .
H41B H 0.5599 -0.0101 -0.0830 0.050 Uiso 1 1 d . . .
H42A H 0.5697 -0.0698 -0.0401 0.050 Uiso 1 1 d . . .
H42B H 0.5769 -0.0530 -0.1090 0.050 Uiso 1 1 d . . .
H43A H 0.5371 -0.0921 -0.1855 0.050 Uiso 1 1 d . . .
H43B H 0.4931 -0.1164 -0.1734 0.050 Uiso 1 1 d . . .
H44A H 0.5401 -0.0324 -0.1783 0.050 Uiso 1 1 d . . .
H44B H 0.5089 -0.0562 -0.2184 0.050 Uiso 1 1 d . . .
H45A H 0.5094 -0.1316 -0.0243 0.050 Uiso 1 1 d . . .
H45B H 0.4909 -0.1489 -0.0947 0.050 Uiso 1 1 d . . .
H46A H 0.5563 -0.1274 -0.1279 0.050 Uiso 1 1 d . . .
H46B H 0.5677 -0.1243 -0.0487 0.050 Uiso 1 1 d . . .
H50 H 0.5390 -0.1520 0.0411 0.050 Uiso 1 1 d . . .
H51 H 0.5070 -0.1806 0.1320 0.050 Uiso 1 1 d . . .
H52 H 0.4657 -0.2508 0.1215 0.050 Uiso 1 1 d . . .
H53 H 0.4538 -0.2820 0.0378 0.050 Uiso 1 1 d . . .
H54 H 0.4826 -0.2531 -0.0575 0.050 Uiso 1 1 d . . .
H56 H 0.5886 -0.1686 -0.0039 0.050 Uiso 1 1 d . . .
H57 H 0.6459 -0.1697 -0.0129 0.050 Uiso 1 1 d . . .
H58 H 0.6598 -0.1890 -0.1094 0.050 Uiso 1 1 d . . .
H59 H 0.6172 -0.1999 -0.1932 0.050 Uiso 1 1 d . . .
H60 H 0.5588 -0.1998 -0.1790 0.050 Uiso 1 1 d . . .
H100 H 0.6660 -0.0942 -0.1012 0.050 Uiso 1 1 d . . .
H200 H 0.6507 0.0428 -0.2467 0.050 Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Fe1 O3 101.95(12) 10_655 . ?
O6 Fe1 O1 74.56(12) 10_655 . ?
O3 Fe1 O1 98.57(12) . . ?
O6 Fe1 O2 166.92(12) 10_655 . ?
O3 Fe1 O2 74.24(12) . . ?
O1 Fe1 O2 93.46(12) . . ?
O6 Fe1 N1 105.29(13) 10_655 . ?
O3 Fe1 N1 150.82(13) . . ?
O1 Fe1 N1 79.02(13) . . ?
O2 Fe1 N1 76.88(13) . . ?
O6 Fe1 Cl1 91.11(9) 10_655 . ?
O3 Fe1 Cl1 99.01(9) . . ?
O1 Fe1 Cl1 159.28(10) . . ?
O2 Fe1 Cl1 101.81(9) . . ?
N1 Fe1 Cl1 90.78(10) . . ?
O5 Fe2 O2 103.78(13) . . ?
O5 Fe2 O3 100.30(12) . . ?
O2 Fe2 O3 74.68(12) . . ?
O5 Fe2 O4 74.94(12) . . ?
O2 Fe2 O4 171.32(12) . . ?
O3 Fe2 O4 96.99(12) . . ?
O5 Fe2 N2 152.12(13) . . ?
O2 Fe2 N2 102.97(13) . . ?
O3 Fe2 N2 79.36(12) . . ?
O4 Fe2 N2 77.43(13) . . ?
O5 Fe2 Cl2 96.86(9) . . ?
O2 Fe2 Cl2 90.57(9) . . ?
O3 Fe2 Cl2 159.57(9) . . ?
O4 Fe2 Cl2 98.11(9) . . ?
N2 Fe2 Cl2 90.58(10) . . ?
O1 Fe3 O4 101.89(13) 10_655 . ?
O1 Fe3 O6 74.42(12) 10_655 . ?
O4 Fe3 O6 167.49(13) . . ?
O1 Fe3 O5 96.78(12) 10_655 . ?
O4 Fe3 O5 74.25(12) . . ?
O6 Fe3 O5 94.14(12) . . ?
O1 Fe3 N3 150.76(13) 10_655 . ?
O4 Fe3 N3 104.71(13) . . ?
O6 Fe3 N3 77.00(13) . . ?
O5 Fe3 N3 79.16(13) . . ?
O1 Fe3 Cl3 99.29(9) 10_655 . ?
O4 Fe3 Cl3 92.87(9) . . ?
O6 Fe3 Cl3 99.50(9) . . ?
O5 Fe3 Cl3 161.21(10) . . ?
N3 Fe3 Cl3 91.32(10) . . ?
C1 O1 Fe3 127.7(3) . 10_655 ?
C1 O1 Fe1 114.1(2) . . ?
Fe3 O1 Fe1 105.10(14) 10_655 . ?
C4 O2 Fe2 133.5(3) . . ?
C4 O2 Fe1 121.3(3) . . ?
Fe2 O2 Fe1 105.19(13) . . ?
C21 O3 Fe1 128.2(3) . . ?
C21 O3 Fe2 112.7(2) . . ?
Fe1 O3 Fe2 105.48(13) . . ?
C24 O4 Fe3 133.6(3) . . ?
C24 O4 Fe2 121.0(3) . . ?
Fe3 O4 Fe2 105.36(14) . . ?
C41 O5 Fe2 128.3(3) . . ?
C41 O5 Fe3 112.8(3) . . ?
Fe2 O5 Fe3 105.24(14) . . ?
C44 O6 Fe1 133.6(3) . 10_655 ?
C44 O6 Fe3 120.8(3) . . ?
Fe1 O6 Fe3 105.45(14) 10_655 . ?
C3 N1 C2 113.5(3) . . ?
C3 N1 C5 110.2(3) . . ?
C2 N1 C5 110.7(3) . . ?
C3 N1 Fe1 102.9(3) . . ?
C2 N1 Fe1 106.9(3) . . ?
C5 N1 Fe1 112.3(3) . . ?
C23 N2 C25 112.6(3) . . ?
C23 N2 C22 112.7(3) . . ?
C25 N2 C22 111.2(3) . . ?
C23 N2 Fe2 103.8(3) . . ?
C25 N2 Fe2 108.4(3) . . ?
C22 N2 Fe2 107.7(3) . . ?
C43 N3 C45 112.2(4) . . ?
C43 N3 C42 111.7(4) . . ?
C45 N3 C42 111.9(4) . . ?
C43 N3 Fe3 103.7(3) . . ?
C45 N3 Fe3 108.7(3) . . ?
C42 N3 Fe3 108.3(3) . . ?
O1 C1 C2 109.5(3) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 114.8 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 103.8 . . ?
N1 C2 C1 112.1(3) . . ?
N1 C2 H2A 105.8 . . ?
C1 C2 H2A 110.5 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 106.2 . . ?
H2A C2 H2B 113.0 . . ?
N1 C3 C4 110.5(4) . . ?
N1 C3 H3A 113.5 . . ?
C4 C3 H3A 107.8 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 111.6 . . ?
H3A C3 H3B 104.9 . . ?
O2 C4 C3 108.6(4) . . ?
O2 C4 H4A 111.4 . . ?
C3 C4 H4A 110.0 . . ?
O2 C4 H4B 110.1 . . ?
C3 C4 H4B 108.1 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 C6 112.6(4) . . ?
N1 C5 H5A 109.3 . . ?
C6 C5 H5A 109.9 . . ?
N1 C5 H5B 105.3 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 110.2 . . ?
C5 C6 C7 116.2(4) . . ?
C5 C6 H6A 115.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 102.5 . . ?
H6A C6 H6B 101.7 . . ?
C8 C7 C9 107.1(4) . . ?
C8 C7 C15 108.4(4) . . ?
C9 C7 C15 111.8(4) . . ?
C8 C7 C6 108.5(4) . . ?
C9 C7 C6 114.9(4) . . ?
C15 C7 C6 106.1(4) . . ?
N4 C8 C7 179.7(8) . . ?
C14 C9 C10 118.6(5) . . ?
C14 C9 C7 118.6(4) . . ?
C10 C9 C7 122.7(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 114.7 . . ?
C9 C10 H10 125.0 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 117.9 . . ?
C10 C11 H11 121.6 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 122.9 . . ?
C13 C12 H12 116.8 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 121.4 . . ?
C13 C14 C9 121.0(5) . . ?
C13 C14 H14 118.0 . . ?
C9 C14 H14 120.5 . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 C7 119.3(4) . . ?
C16 C15 C7 121.3(4) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 121.3 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 118.5 . . ?
C17 C18 C19 119.0(5) . . ?
C17 C18 H18 123.0 . . ?
C19 C18 H18 117.9 . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19 111.0 . . ?
C20 C19 H19 128.8 . . ?
C15 C20 C19 120.3(5) . . ?
C15 C20 H20 117.0 . . ?
C19 C20 H20 122.2 . . ?
O3 C21 C22 109.7(3) . . ?
O3 C21 H21A 108.8 . . ?
C22 C21 H21A 113.5 . . ?
O3 C21 H21B 113.6 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 101.3 . . ?
N2 C22 C21 111.4(3) . . ?
N2 C22 H22A 110.0 . . ?
C21 C22 H22A 107.8 . . ?
N2 C22 H22B 112.5 . . ?
C21 C22 H22B 111.5 . . ?
H22A C22 H22B 103.4 . . ?
N2 C23 C24 109.7(3) . . ?
N2 C23 H23A 106.0 . . ?
C24 C23 H23A 112.9 . . ?
N2 C23 H23B 111.3 . . ?
C24 C23 H23B 111.1 . . ?
H23A C23 H23B 105.8 . . ?
O4 C24 C23 107.6(3) . . ?
O4 C24 H24A 107.5 . . ?
C23 C24 H24A 110.9 . . ?
O4 C24 H24B 108.6 . . ?
C23 C24 H24B 107.0 . . ?
H24A C24 H24B 115.0 . . ?
N2 C25 C26 117.3(4) . . ?
N2 C25 H25A 104.6 . . ?
C26 C25 H25A 108.6 . . ?
N2 C25 H25B 111.8 . . ?
C26 C25 H25B 107.5 . . ?
H25A C25 H25B 106.4 . . ?
C25 C26 C27 111.2(4) . . ?
C25 C26 H26A 112.6 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 104.1 . . ?
C28 C27 C35 108.8(4) . . ?
C28 C27 C29 107.4(4) . . ?
C35 C27 C29 111.6(4) . . ?
C28 C27 C26 106.0(4) . . ?
C35 C27 C26 110.3(4) . . ?
C29 C27 C26 112.4(4) . . ?
N5 C28 C27 177.8(6) . . ?
C34 C29 C30 119.1(4) . . ?
C34 C29 C27 121.5(4) . . ?
C30 C29 C27 119.4(4) . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 117.8 . . ?
C31 C30 H30 121.7 . . ?
C32 C31 C30 119.8(5) . . ?
C32 C31 H31 125.1 . . ?
C30 C31 H31 115.2 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 124.3 . . ?
C31 C32 H32 115.2 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33 123.9 . . ?
C34 C33 H33 114.9 . . ?
C29 C34 C33 119.8(5) . . ?
C29 C34 H34 124.2 . . ?
C33 C34 H34 115.7 . . ?
C36 C35 C40 118.3(4) . . ?
C36 C35 C27 120.6(4) . . ?
C40 C35 C27 121.1(4) . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 115.5 . . ?
C35 C36 H36 123.5 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 118.9(5) . . ?
C39 C38 H38 125.1 . . ?
C37 C38 H38 115.4 . . ?
C38 C39 C40 120.8(5) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 118.0 . . ?
C39 C40 C35 120.5(5) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.8 . . ?
O5 C41 C42 109.7(4) . . ?
O5 C41 H41A 112.6 . . ?
C42 C41 H41A 107.9 . . ?
O5 C41 H41B 113.6 . . ?
C42 C41 H41B 109.2 . . ?
H41A C41 H41B 103.6 . . ?
N3 C42 C41 111.6(4) . . ?
N3 C42 H42A 108.6 . . ?
C41 C42 H42A 106.4 . . ?
N3 C42 H42B 107.5 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 111.9 . . ?
N3 C43 C44 108.3(4) . . ?
N3 C43 H43A 115.9 . . ?
C44 C43 H43A 107.9 . . ?
N3 C43 H43B 107.7 . . ?
C44 C43 H43B 111.7 . . ?
H43A C43 H43B 105.2 . . ?
O6 C44 C43 108.6(4) . . ?
O6 C44 H44A 105.1 . . ?
C43 C44 H44A 117.6 . . ?
O6 C44 H44B 109.7 . . ?
C43 C44 H44B 115.6 . . ?
H44A C44 H44B 99.5 . . ?
N3 C45 C46 114.3(4) . . ?
N3 C45 H45A 111.3 . . ?
C46 C45 H45A 108.3 . . ?
N3 C45 H45B 105.0 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 109.0 . . ?
C45 C46 C47 113.9(4) . . ?
C45 C46 H46A 105.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 105.2 . . ?
H46A C46 H46B 114.2 . . ?
C48 C47 C55 110.3(4) . . ?
C48 C47 C49 107.1(4) . . ?
C55 C47 C49 110.6(4) . . ?
C48 C47 C46 106.5(4) . . ?
C55 C47 C46 107.9(4) . . ?
C49 C47 C46 114.3(4) . . ?
N6 C48 C47 178.3(6) . . ?
C54 C49 C50 118.3(5) . . ?
C54 C49 C47 120.5(5) . . ?
C50 C49 C47 121.2(5) . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 H50 112.7 . . ?
C49 C50 H50 127.1 . . ?
C52 C51 C50 121.4(6) . . ?
C52 C51 H51 116.9 . . ?
C50 C51 H51 121.2 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 131.5 . . ?
C53 C52 H52 109.2 . . ?
C54 C53 C52 120.0(6) . . ?
C54 C53 H53 122.1 . . ?
C52 C53 H53 117.8 . . ?
C53 C54 C49 120.9(6) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.2 . . ?
C60 C55 C56 117.9(5) . . ?
C60 C55 C47 122.3(5) . . ?
C56 C55 C47 119.6(5) . . ?
C57 C56 C55 120.7(5) . . ?
C57 C56 H56 123.4 . . ?
C55 C56 H56 115.9 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 117.0 . . ?
C58 C57 H57 122.1 . . ?
C57 C58 C59 118.8(5) . . ?
C57 C58 H58 116.8 . . ?
C59 C58 H58 124.2 . . ?
C60 C59 C58 120.3(5) . . ?
C60 C59 H59 123.3 . . ?
C58 C59 H59 116.2 . . ?
C59 C60 C55 121.4(5) . . ?
C59 C60 H60 121.1 . . ?
C55 C60 H60 117.3 . . ?
Cl11 C100 Cl12 110.8(3) . . ?
Cl11 C100 Cl13 111.4(3) . . ?
Cl12 C100 Cl13 110.0(3) . . ?
Cl11 C100 H100 90.9 . . ?
Cl12 C100 H100 122.0 . . ?
Cl13 C100 H100 110.2 . . ?
Cl22 C200 Cl23 111.0(3) . . ?
Cl22 C200 Cl21 110.0(3) . . ?
Cl23 C200 Cl21 110.5(3) . . ?
Cl22 C200 H200 105.1 . . ?
Cl23 C200 H200 102.6 . . ?
Cl21 C200 H200 117.3 . . ?
Cl32 C300 Cl31 114.3 . . ?
Cl32 C300 Cl33 110.3 . . ?
Cl31 C300 Cl33 110.8 . . ?
Cl35 C301 Cl34 109.9 . . ?
Cl35 C301 Cl36 116.2 . . ?
Cl34 C301 Cl36 120.7 . . ?
C301 Cl35 Cl36 98.6 . 3_665 ?
C301 Cl36 Cl35 110.7 . 2_655 ?
Cl38 C302 Cl37 125.7 . . ?
Cl38 C302 Cl39 107.8 . . ?
Cl37 C302 Cl39 122.7 . . ?
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
Fe1 O6 1.971(3) 10_655 ?
Fe1 O3 1.990(3) . ?
Fe1 O1 2.012(3) . ?
Fe1 O2 2.021(3) . ?
Fe1 N1 2.288(4) . ?
Fe1 Cl1 2.3232(12) . ?
Fe2 O5 1.969(3) . ?
Fe2 O2 1.984(3) . ?
Fe2 O3 2.007(3) . ?
Fe2 O4 2.008(3) . ?
Fe2 N2 2.257(4) . ?
Fe2 Cl2 2.3563(12) . ?
Fe3 O1 1.979(3) 10_655 ?
Fe3 O4 1.983(3) . ?
Fe3 O6 2.010(3) . ?
Fe3 O5 2.026(3) . ?
Fe3 N3 2.253(4) . ?
Fe3 Cl3 2.3132(12) . ?
O1 C1 1.411(5) . ?
O1 Fe3 1.979(3) 10_655 ?
O2 C4 1.414(5) . ?
O3 C21 1.422(5) . ?
O4 C24 1.425(5) . ?
O5 C41 1.424(5) . ?
O6 C44 1.420(5) . ?
O6 Fe1 1.971(3) 10_655 ?
N1 C3 1.487(6) . ?
N1 C2 1.492(6) . ?
N1 C5 1.496(6) . ?
N2 C23 1.480(6) . ?
N2 C25 1.483(6) . ?
N2 C22 1.505(6) . ?
N3 C43 1.495(6) . ?
N3 C45 1.497(6) . ?
N3 C42 1.500(6) . ?
N4 C8 1.149(7) . ?
N5 C28 1.136(6) . ?
N6 C48 1.143(8) . ?
C1 C2 1.536(6) . ?
C1 H1A 0.9429 . ?
C1 H1B 0.9357 . ?
C2 H2A 0.9326 . ?
C2 H2B 0.8827 . ?
C3 C4 1.515(6) . ?
C3 H3A 0.9886 . ?
C3 H3B 0.9516 . ?
C4 H4A 0.9379 . ?
C4 H4B 0.9576 . ?
C5 C6 1.544(6) . ?
C5 H5A 0.9098 . ?
C5 H5B 0.9237 . ?
C6 C7 1.566(6) . ?
C6 H6A 0.9260 . ?
C6 H6B 1.0019 . ?
C7 C8 1.480(7) . ?
C7 C9 1.535(7) . ?
C7 C15 1.555(6) . ?
C9 C14 1.395(7) . ?
C9 C10 1.404(7) . ?
C10 C11 1.386(8) . ?
C10 H10 0.9588 . ?
C11 C12 1.385(10) . ?
C11 H11 1.0377 . ?
C12 C13 1.384(9) . ?
C12 H12 0.9167 . ?
C13 C14 1.385(8) . ?
C13 H13 0.9760 . ?
C14 H14 1.0706 . ?
C15 C20 1.391(7) . ?
C15 C16 1.392(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9820 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9356 . ?
C18 C19 1.389(8) . ?
C18 H18 0.9795 . ?
C19 C20 1.400(8) . ?
C19 H19 0.9623 . ?
C20 H20 1.0201 . ?
C21 C22 1.535(6) . ?
C21 H21A 0.9557 . ?
C21 H21B 0.9937 . ?
C22 H22A 0.9244 . ?
C22 H22B 1.0075 . ?
C23 C24 1.530(6) . ?
C23 H23A 1.0039 . ?
C23 H23B 0.9669 . ?
C24 H24A 0.9328 . ?
C24 H24B 1.0035 . ?
C25 C26 1.532(6) . ?
C25 H25A 0.9303 . ?
C25 H25B 0.9341 . ?
C26 C27 1.562(6) . ?
C26 H26A 0.9796 . ?
C26 H26B 1.0226 . ?
C27 C28 1.497(6) . ?
C27 C35 1.543(6) . ?
C27 C29 1.551(6) . ?
C29 C34 1.386(7) . ?
C29 C30 1.397(7) . ?
C30 C31 1.400(7) . ?
C30 H30 1.0384 . ?
C31 C32 1.378(8) . ?
C31 H31 1.0406 . ?
C32 C33 1.375(8) . ?
C32 H32 0.8822 . ?
C33 C34 1.401(7) . ?
C33 H33 0.8134 . ?
C34 H34 1.0124 . ?
C35 C36 1.391(7) . ?
C35 C40 1.398(7) . ?
C36 C37 1.383(7) . ?
C36 H36 0.8889 . ?
C37 C38 1.396(8) . ?
C37 H37 0.8995 . ?
C38 C39 1.381(8) . ?
C38 H38 0.9477 . ?
C39 C40 1.392(8) . ?
C39 H39 0.9036 . ?
C40 H40 0.7088 . ?
C41 C42 1.542(6) . ?
C41 H41A 1.0099 . ?
C41 H41B 0.9907 . ?
C42 H42A 1.0043 . ?
C42 H42B 0.9624 . ?
C43 C44 1.520(7) . ?
C43 H43A 0.9492 . ?
C43 H43B 1.0535 . ?
C44 H44A 0.9894 . ?
C44 H44B 0.9208 . ?
C45 C46 1.522(7) . ?
C45 H45A 1.0465 . ?
C45 H45B 1.0592 . ?
C46 C47 1.562(7) . ?
C46 H46A 1.0759 . ?
C46 H46B 1.0590 . ?
C47 C48 1.482(7) . ?
C47 C55 1.542(7) . ?
C47 C49 1.545(7) . ?
C49 C54 1.395(8) . ?
C49 C50 1.404(7) . ?
C50 C51 1.382(9) . ?
C50 H50 0.9797 . ?
C51 C52 1.365(10) . ?
C51 H51 1.1442 . ?
C52 C53 1.399(10) . ?
C52 H52 0.9318 . ?
C53 C54 1.381(9) . ?
C53 H53 0.9642 . ?
C54 H54 1.0320 . ?
C55 C60 1.389(7) . ?
C55 C56 1.402(8) . ?
C56 C57 1.370(8) . ?
C56 H56 0.9548 . ?
C57 C58 1.385(8) . ?
C57 H57 1.0653 . ?
C58 C59 1.393(9) . ?
C58 H58 1.0668 . ?
C59 C60 1.369(8) . ?
C59 H59 0.9660 . ?
C60 H60 1.0090 . ?
C100 Cl11 1.748(6) . ?
C100 Cl12 1.747(6) . ?
C100 Cl13 1.779(6) . ?
C100 H100 1.0208 . ?
C200 Cl22 1.755(5) . ?
C200 Cl23 1.755(6) . ?
C200 Cl21 1.764(5) . ?
C200 H200 0.9233 . ?
C300 Cl32 1.6745 . ?
C300 Cl31 1.7206 . ?
C300 Cl33 1.7534 . ?
C301 Cl35 1.7068 . ?
C301 Cl34 1.7123 . ?
C301 Cl36 1.7410 . ?
Cl35 Cl36 2.1577 3_665 ?
Cl36 Cl35 2.1577 2_655 ?
C302 Cl38 1.6877 . ?
C302 Cl37 1.7160 . ?
C302 Cl39 1.7606 . ?
