#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/93/1519310.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_1519310
loop_
_publ_author_name
'Richards, Chris J.'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 C62H42Fe.CH2Cl2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              836
_journal_year                    2001
_chemical_formula_sum            'C63 H44 Cl2 Fe'
_chemical_formula_weight         927.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.3070(10)
_cell_angle_beta                 93.5060(10)
_cell_angle_gamma                106.5050(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0902(2)
_cell_length_b                   16.9073(3)
_cell_length_c                   28.4041(7)
_cell_measurement_reflns_used    23992
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     4584.11(17)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37495
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00153(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         15853
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                7983
_reflns_number_total             15853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-836.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Richards, Chris J. and Gelbrich, Thomas and Hursthouse, Michael B. (2001) 
University of Southampton, Crystal Structure Report 

More at:
http://ecrystals.chem.soton.ac.uk/836/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519310
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.19703(5) 0.21038(4) 0.40597(2) 0.02119(18) Uani 1 1 d . A 1
C101 C 0.0038(4) 0.1526(2) 0.42389(13) 0.0177(10) Uani 1 1 d . A 1
C102 C 0.0485(4) 0.2358(2) 0.44756(13) 0.0181(10) Uani 1 1 d . A 1
C103 C 0.1759(4) 0.2480(3) 0.47627(13) 0.0188(10) Uani 1 1 d . A 1
C104 C 0.2093(4) 0.1703(2) 0.47080(13) 0.0193(10) Uani 1 1 d . A 1
C105 C 0.1008(4) 0.1102(3) 0.43840(13) 0.0182(10) Uani 1 1 d . A 1
C106 C 0.2257(4) 0.2773(3) 0.34909(14) 0.0200(10) Uani 1 1 d . A 1
C107 C 0.3474(4) 0.3026(3) 0.38249(14) 0.0256(11) Uani 1 1 d . A 1
H107 H 0.3898 0.3571 0.3995 0.031 Uiso 1 1 calc R A 1
C108 C 0.3932(4) 0.2315(3) 0.38557(14) 0.0266(11) Uani 1 1 d . A 1
H108 H 0.4729 0.2302 0.4047 0.032 Uiso 1 1 calc R A 1
C109 C 0.3003(4) 0.1628(3) 0.35538(14) 0.0254(11) Uani 1 1 d . A 1
H109 H 0.3064 0.1073 0.3508 0.030 Uiso 1 1 calc R A 1
C110 C 0.1971(4) 0.1905(3) 0.33327(14) 0.0271(11) Uani 1 1 d . A 1
H110 H 0.1210 0.1569 0.3114 0.033 Uiso 1 1 calc R A 1
C111 C 0.1555(4) 0.3334(3) 0.33284(14) 0.0217(11) Uani 1 1 d . A 1
C112 C 0.1032(4) 0.3818(3) 0.31851(14) 0.0230(11) Uani 1 1 d . A 1
C113 C 0.0394(4) 0.4437(3) 0.30355(14) 0.0236(11) Uani 1 1 d . A 1
C114 C 0.0951(4) 0.5297(2) 0.33528(14) 0.0197(10) Uani 1 1 d . A 1
C115 C 0.0337(4) 0.5886(3) 0.32094(14) 0.0209(10) Uani 1 1 d . A 1
C116 C -0.0752(4) 0.5543(2) 0.27841(13) 0.0214(10) Uani 1 1 d . A 1
H116 H -0.1185 0.5969 0.2688 0.026 Uiso 1 1 calc R A 1
C117 C -0.0009(4) 0.5208(2) 0.23909(15) 0.0209(10) Uani 1 1 d . A 1
C118 C 0.0628(4) 0.4621(2) 0.25231(14) 0.0216(10) Uani 1 1 d . A 1
C119 C 0.1951(4) 0.5513(3) 0.37372(14) 0.0249(11) Uani 1 1 d . A 1
H119 H 0.2370 0.5114 0.3834 0.030 Uiso 1 1 calc R A 1
C121 C 0.1739(4) 0.6899(3) 0.38446(15) 0.0299(11) Uani 1 1 d . A 1
H121 H 0.2006 0.7449 0.4017 0.036 Uiso 1 1 calc R A 1
C120 C 0.2336(4) 0.6323(3) 0.39815(15) 0.0278(11) Uani 1 1 d . A 1
H120 H 0.3024 0.6478 0.4247 0.033 Uiso 1 1 calc R A 1
C122 C 0.0737(4) 0.6681(3) 0.34518(15) 0.0275(11) Uani 1 1 d . A 1
H122 H 0.0333 0.7085 0.3353 0.033 Uiso 1 1 calc R A 1
C125 C 0.0892(4) 0.5118(3) 0.16349(15) 0.0313(12) Uani 1 1 d . A 1
H125 H 0.0984 0.5281 0.1328 0.038 Uiso 1 1 calc R A 1
C123 C 0.1405(4) 0.4297(2) 0.22161(15) 0.0265(11) Uani 1 1 d . A 1
H123 H 0.1850 0.3908 0.2309 0.032 Uiso 1 1 calc R A 1
C124 C 0.1538(4) 0.4542(3) 0.17670(15) 0.0282(11) Uani 1 1 d . A 1
H124 H 0.2067 0.4316 0.1552 0.034 Uiso 1 1 calc R A 1
C126 C 0.0118(4) 0.5456(3) 0.19438(15) 0.0265(11) Uani 1 1 d . A 1
H126 H -0.0318 0.5850 0.1852 0.032 Uiso 1 1 calc R A 1
C127 C -0.1201(4) 0.4198(3) 0.30585(13) 0.0221(10) Uani 1 1 d . A 1
C128 C -0.1803(4) 0.4795(3) 0.29277(13) 0.0211(10) Uani 1 1 d . A 1
C129 C -0.3199(4) 0.4689(3) 0.29564(13) 0.0265(11) Uani 1 1 d . A 1
H129 H -0.3606 0.5104 0.2878 0.032 Uiso 1 1 calc R A 1
C130 C -0.4001(4) 0.3965(3) 0.31015(14) 0.0306(12) Uani 1 1 d . A 1
H130 H -0.4966 0.3884 0.3121 0.037 Uiso 1 1 calc R A 1
C131 C -0.3413(4) 0.3363(3) 0.32173(14) 0.0313(12) Uani 1 1 d . A 1
H131 H -0.3981 0.2863 0.3306 0.038 Uiso 1 1 calc R A 1
C132 C -0.1989(4) 0.3484(3) 0.32056(13) 0.0279(11) Uani 1 1 d . A 1
H132 H -0.1574 0.3081 0.3297 0.033 Uiso 1 1 calc R A 1
C10 C -0.1302(4) 0.1152(2) 0.39179(13) 0.0189(10) Uani 1 1 d . A 1
C11 C -0.1567(4) 0.1527(2) 0.35304(14) 0.0239(11) Uani 1 1 d . A 1
H11 H -0.0862 0.1987 0.3456 0.029 Uiso 1 1 calc R A 1
C12 C -0.2827(4) 0.1253(3) 0.32492(14) 0.0268(11) Uani 1 1 d . A 1
H12 H -0.2989 0.1519 0.2985 0.032 Uiso 1 1 calc R A 1
C14 C -0.3608(4) 0.0197(3) 0.37442(15) 0.0280(11) Uani 1 1 d . A 1
H14 H -0.4313 -0.0266 0.3817 0.034 Uiso 1 1 calc R A 1
C13 C -0.3846(4) 0.0582(3) 0.33624(15) 0.0273(11) Uani 1 1 d . A 1
H13 H -0.4719 0.0386 0.3174 0.033 Uiso 1 1 calc R A 1
C15 C -0.2344(4) 0.0481(2) 0.40224(14) 0.0255(11) Uani 1 1 d . A 1
H15 H -0.2187 0.0216 0.4287 0.031 Uiso 1 1 calc R A 1
C20 C -0.0344(4) 0.2961(3) 0.44889(13) 0.0206(10) Uani 1 1 d . A 1
C21 C 0.0189(4) 0.3782(3) 0.44179(13) 0.0249(11) Uani 1 1 d . A 1
H21 H 0.1111 0.3969 0.4333 0.030 Uiso 1 1 calc R A 1
C22 C -0.0588(4) 0.4335(3) 0.44676(14) 0.0300(11) Uani 1 1 d . A 1
H22 H -0.0207 0.4894 0.4414 0.036 Uiso 1 1 calc R A 1
C23 C -0.1933(4) 0.4068(3) 0.45968(14) 0.0342(12) Uani 1 1 d . A 1
H23 H -0.2467 0.4449 0.4636 0.041 Uiso 1 1 calc R A 1
C24 C -0.2484(4) 0.3263(3) 0.46672(14) 0.0300(12) Uani 1 1 d . A 1
H24 H -0.3405 0.3082 0.4754 0.036 Uiso 1 1 calc R A 1
C25 C -0.1702(4) 0.2705(3) 0.46121(13) 0.0244(11) Uani 1 1 d . A 1
H25 H -0.2098 0.2143 0.4659 0.029 Uiso 1 1 calc R A 1
C30 C 0.2529(4) 0.3233(2) 0.51030(14) 0.0182(10) Uani 1 1 d . A 1
C31 C 0.3947(4) 0.3621(2) 0.50955(14) 0.0243(11) Uani 1 1 d . A 1
H31 H 0.4425 0.3432 0.4847 0.029 Uiso 1 1 calc R A 1
C32 C 0.4664(4) 0.4276(3) 0.54443(15) 0.0293(11) Uani 1 1 d . A 1
H32 H 0.5621 0.4543 0.5429 0.035 Uiso 1 1 calc R A 1
C33 C 0.3993(4) 0.4544(2) 0.58162(15) 0.0289(11) Uani 1 1 d . A 1
H33 H 0.4498 0.4978 0.6063 0.035 Uiso 1 1 calc R A 1
C34 C 0.2574(4) 0.4173(3) 0.58273(14) 0.0281(11) Uani 1 1 d . A 1
H34 H 0.2101 0.4361 0.6077 0.034 Uiso 1 1 calc R A 1
C35 C 0.1863(4) 0.3529(2) 0.54716(14) 0.0230(11) Uani 1 1 d . A 1
H35 H 0.0895 0.3282 0.5478 0.028 Uiso 1 1 calc R A 1
C40 C 0.3307(4) 0.1547(2) 0.49629(14) 0.0192(10) Uani 1 1 d . A 1
C41 C 0.4160(4) 0.1138(2) 0.47235(14) 0.0224(10) Uani 1 1 d . A 1
H41 H 0.3962 0.0951 0.4390 0.027 Uiso 1 1 calc R A 1
C42 C 0.5287(4) 0.1006(2) 0.49695(15) 0.0250(11) Uani 1 1 d . A 1
H42 H 0.5860 0.0731 0.4803 0.030 Uiso 1 1 calc R A 1
C43 C 0.5581(4) 0.1268(2) 0.54515(16) 0.0263(11) Uani 1 1 d . A 1
H43 H 0.6356 0.1176 0.5618 0.032 Uiso 1 1 calc R A 1
C44 C 0.4741(4) 0.1672(2) 0.56975(15) 0.0277(11) Uani 1 1 d . A 1
H44 H 0.4947 0.1856 0.6031 0.033 Uiso 1 1 calc R A 1
C45 C 0.3605(4) 0.1805(2) 0.54540(14) 0.0218(10) Uani 1 1 d . A 1
H45 H 0.3028 0.2072 0.5623 0.026 Uiso 1 1 calc R A 1
C50 C 0.0822(3) 0.0196(3) 0.42607(14) 0.0199(10) Uani 1 1 d . A 1
C51 C 0.0290(4) -0.0228(3) 0.38021(15) 0.0254(11) Uani 1 1 d . A 1
H51 H 0.0205 0.0079 0.3550 0.031 Uiso 1 1 calc R A 1
C52 C -0.0113(4) -0.1092(3) 0.37118(15) 0.0280(11) Uani 1 1 d . A 1
H52 H -0.0482 -0.1374 0.3400 0.034 Uiso 1 1 calc R A 1
C53 C 0.0022(4) -0.1547(3) 0.40765(15) 0.0267(11) Uani 1 1 d . A 1
H53 H -0.0286 -0.2140 0.4019 0.032 Uiso 1 1 calc R A 1
C54 C 0.0605(4) -0.1132(3) 0.45217(15) 0.0260(11) Uani 1 1 d . A 1
H54 H 0.0736 -0.1443 0.4767 0.031 Uiso 1 1 calc R A 1
C55 C 0.1001(3) -0.0278(3) 0.46187(14) 0.0209(10) Uani 1 1 d . A 1
H55 H 0.1398 -0.0005 0.4930 0.025 Uiso 1 1 calc R A 1
Fe2 Fe 0.62667(5) 0.69432(4) 0.11381(2) 0.02569(19) Uani 1 1 d . B 1
C201 C 0.6690(4) 0.5987(3) 0.14350(14) 0.0224(11) Uani 1 1 d . B 1
C202 C 0.7686(4) 0.6281(3) 0.11007(14) 0.0247(11) Uani 1 1 d . B 1
C203 C 0.8369(4) 0.7148(3) 0.12608(14) 0.0234(11) Uani 1 1 d . B 1
C204 C 0.7816(4) 0.7397(3) 0.16912(14) 0.0225(11) Uani 1 1 d . B 1
C205 C 0.6788(4) 0.6669(3) 0.18024(14) 0.0234(11) Uani 1 1 d . B 1
C206 C 0.5535(4) 0.7896(3) 0.09261(15) 0.0230(11) Uani 1 1 d . B 1
C207 C 0.5859(4) 0.7406(3) 0.05292(15) 0.0278(11) Uani 1 1 d . B 1
H207 H 0.6521 0.7607 0.0316 0.033 Uiso 1 1 calc R B 1
C208 C 0.5032(4) 0.6572(3) 0.05060(15) 0.0308(12) Uani 1 1 d . B 1
H208 H 0.5027 0.6119 0.0270 0.037 Uiso 1 1 calc R B 1
C209 C 0.4207(4) 0.6522(3) 0.08960(15) 0.0284(11) Uani 1 1 d . B 1
H209 H 0.3561 0.6033 0.0967 0.034 Uiso 1 1 calc R B 1
C210 C 0.4521(4) 0.7330(3) 0.11578(15) 0.0291(12) Uani 1 1 d . B 1
H210 H 0.4130 0.7478 0.1440 0.035 Uiso 1 1 calc R B 1
C212 C 0.6300(4) 0.9528(3) 0.11590(15) 0.0243(11) Uani 1 1 d . B 1
C211 C 0.6023(4) 0.8788(3) 0.10566(14) 0.0228(11) Uani 1 1 d . B 1
C213 C 0.6550(4) 1.0409(3) 0.13501(14) 0.0246(11) Uani 1 1 d . B 1
C214 C 0.5533(4) 1.0520(3) 0.17218(14) 0.0268(11) Uani 1 1 d . B 1
C215 C 0.5734(4) 1.1344(3) 0.19182(15) 0.0297(12) Uani 1 1 d . B 1
C216 C 0.6923(4) 1.1959(3) 0.17330(14) 0.0325(12) Uani 1 1 d . B 1
H216 H 0.7068 1.2550 0.1880 0.039 Uiso 1 1 calc R B 1
C217 C 0.6574(4) 1.1811(3) 0.11909(16) 0.0295(11) Uani 1 1 d . B 1
C218 C 0.6372(4) 1.0988(3) 0.09883(16) 0.0279(11) Uani 1 1 d . B 1
C219 C 0.4454(4) 0.9884(3) 0.18394(14) 0.0311(12) Uani 1 1 d . B 1
H219 H 0.4312 0.9321 0.1701 0.037 Uiso 1 1 calc R B 1
C220 C 0.3585(4) 1.0093(3) 0.21656(15) 0.0363(13) Uani 1 1 d . B 1
H220 H 0.2847 0.9665 0.2253 0.044 Uiso 1 1 calc R B 1
C221 C 0.3781(5) 1.0913(3) 0.23639(15) 0.0361(13) Uani 1 1 d . B 1
H221 H 0.3176 1.1045 0.2584 0.043 Uiso 1 1 calc R B 1
C222 C 0.4854(5) 1.1540(3) 0.22429(15) 0.0382(13) Uani 1 1 d . B 1
H222 H 0.4992 1.2103 0.2381 0.046 Uiso 1 1 calc R B 1
C223 C 0.6048(4) 1.0761(3) 0.04995(16) 0.0357(12) Uani 1 1 d . B 1
H223 H 0.5916 1.0201 0.0355 0.043 Uiso 1 1 calc R B 1
C224 C 0.5918(4) 1.1369(3) 0.02187(17) 0.0403(13) Uani 1 1 d . B 1
H224 H 0.5686 1.1217 -0.0116 0.048 Uiso 1 1 calc R B 1
C225 C 0.6123(4) 1.2177(3) 0.04247(18) 0.0411(13) Uani 1 1 d . B 1
H225 H 0.6032 1.2582 0.0232 0.049 Uiso 1 1 calc R B 1
C226 C 0.6460(4) 1.2408(3) 0.09108(17) 0.0400(13) Uani 1 1 d . B 1
H226 H 0.6612 1.2970 0.1052 0.048 Uiso 1 1 calc R B 1
C227 C 0.8019(4) 1.0856(3) 0.16059(14) 0.0256(11) Uani 1 1 d . B 1
C228 C 0.8193(4) 1.1667(3) 0.18096(15) 0.0275(11) Uani 1 1 d . B 1
C229 C 0.9475(5) 1.2157(3) 0.20431(15) 0.0415(13) Uani 1 1 d . B 1
H229 H 0.9593 1.2712 0.2192 0.050 Uiso 1 1 calc R B 1
C230 C 1.0583(4) 1.1813(3) 0.20525(17) 0.0430(14) Uani 1 1 d . B 1
H230 H 1.1464 1.2138 0.2210 0.052 Uiso 1 1 calc R B 1
C231 C 1.0412(4) 1.1021(3) 0.18386(16) 0.0371(13) Uani 1 1 d . B 1
H231 H 1.1182 1.0804 0.1840 0.044 Uiso 1 1 calc R B 1
C232 C 0.9119(4) 1.0521(3) 0.16165(14) 0.0332(12) Uani 1 1 d . B 1
H232 H 0.8999 0.9961 0.1476 0.040 Uiso 1 1 calc R B 1
C10' C 0.5795(4) 0.5108(3) 0.14060(15) 0.0262(11) Uani 1 1 d . B 1
C11' C 0.4934(4) 0.4673(3) 0.09985(15) 0.0272(11) Uani 1 1 d . B 1
H11' H 0.4884 0.4947 0.0729 0.033 Uiso 1 1 calc R B 1
C12' C 0.4149(4) 0.3851(3) 0.09777(16) 0.0312(12) Uani 1 1 d . B 1
H12' H 0.3578 0.3561 0.0694 0.037 Uiso 1 1 calc R B 1
C13' C 0.4199(4) 0.3455(3) 0.13711(17) 0.0385(13) Uani 1 1 d . B 1
H13' H 0.3648 0.2893 0.1362 0.046 Uiso 1 1 calc R B 1
C14' C 0.5054(4) 0.3878(3) 0.17776(16) 0.0380(12) Uani 1 1 d . B 1
H14' H 0.5095 0.3606 0.2049 0.046 Uiso 1 1 calc R B 1
C15' C 0.5847(4) 0.4695(3) 0.17920(15) 0.0321(12) Uani 1 1 d . B 1
H15' H 0.6440 0.4978 0.2072 0.039 Uiso 1 1 calc R B 1
C20' C 0.7931(4) 0.5737(3) 0.06823(15) 0.0246(11) Uani 1 1 d . B 1
C21' C 0.8109(4) 0.4971(3) 0.07444(15) 0.0302(12) Uani 1 1 d . B 1
H21' H 0.8086 0.4810 0.1053 0.036 Uiso 1 1 calc R B 1
C22' C 0.8320(4) 0.4435(3) 0.03609(17) 0.0351(12) Uani 1 1 d . B 1
H22' H 0.8437 0.3913 0.0410 0.042 Uiso 1 1 calc R B 1
C23' C 0.8360(4) 0.4659(3) -0.00884(16) 0.0338(12) Uani 1 1 d . B 1
H23' H 0.8494 0.4292 -0.0351 0.041 Uiso 1 1 calc R B 1
C24' C 0.8205(4) 0.5423(3) -0.01520(16) 0.0335(12) Uani 1 1 d . B 1
H24' H 0.8240 0.5585 -0.0460 0.040 Uiso 1 1 calc R B 1
C25' C 0.7997(4) 0.5959(3) 0.02290(15) 0.0304(11) Uani 1 1 d . B 1
H25' H 0.7899 0.6485 0.0179 0.037 Uiso 1 1 calc R B 1
C30' C 0.9510(4) 0.7709(3) 0.10475(14) 0.0270(11) Uani 1 1 d . B 1
C31' C 1.0675(4) 0.7470(3) 0.09336(14) 0.0353(12) Uani 1 1 d . B 1
H31' H 1.0719 0.6930 0.0977 0.042 Uiso 1 1 calc R B 1
C32' C 1.1777(4) 0.8011(3) 0.07563(16) 0.0467(14) Uani 1 1 d . B 1
H32' H 1.2564 0.7839 0.0678 0.056 Uiso 1 1 calc R B 1
C33' C 1.1727(5) 0.8792(3) 0.06947(16) 0.0466(14) Uani 1 1 d . B 1
H33' H 1.2493 0.9166 0.0582 0.056 Uiso 1 1 calc R B 1
C34' C 1.0566(5) 0.9041(3) 0.07953(16) 0.0446(14) Uani 1 1 d . B 1
H34' H 1.0526 0.9581 0.0749 0.054 Uiso 1 1 calc R B 1
C35' C 0.9466(4) 0.8494(3) 0.09643(15) 0.0347(12) Uani 1 1 d . B 1
H35' H 0.8660 0.8659 0.1025 0.042 Uiso 1 1 calc R B 1
C40' C 0.8185(4) 0.8222(3) 0.19955(14) 0.0226(10) Uani 1 1 d . B 1
C41' C 0.7149(4) 0.8584(3) 0.21312(14) 0.0255(11) Uani 1 1 d . B 1
H41' H 0.6210 0.8314 0.2007 0.031 Uiso 1 1 calc R B 1
C42' C 0.7468(4) 0.9321(3) 0.24403(14) 0.0258(11) Uani 1 1 d . B 1
H42' H 0.6751 0.9556 0.2526 0.031 Uiso 1 1 calc R B 1
C43' C 0.8821(4) 0.9720(3) 0.26264(14) 0.0285(11) Uani 1 1 d . B 1
H43' H 0.9039 1.0227 0.2843 0.034 Uiso 1 1 calc R B 1
C44' C 0.9856(4) 0.9377(3) 0.24954(14) 0.0279(11) Uani 1 1 d . B 1
H44' H 1.0791 0.9651 0.2623 0.034 Uiso 1 1 calc R B 1
C45' C 0.9556(4) 0.8644(3) 0.21826(14) 0.0276(11) Uani 1 1 d . B 1
H45' H 1.0285 0.8422 0.2093 0.033 Uiso 1 1 calc R B 1
C50' C 0.6126(4) 0.6634(2) 0.22528(14) 0.0230(11) Uani 1 1 d . B 1
C51' C 0.4723(4) 0.6242(3) 0.22707(16) 0.0320(12) Uani 1 1 d . B 1
H51' H 0.4133 0.6015 0.1982 0.038 Uiso 1 1 calc R B 1
C52' C 0.4174(4) 0.6180(3) 0.27063(17) 0.0366(12) Uani 1 1 d . B 1
H52' H 0.3212 0.5910 0.2712 0.044 Uiso 1 1 calc R B 1
C53' C 0.5004(4) 0.6504(3) 0.31288(16) 0.0364(12) Uani 1 1 d . B 1
H53' H 0.4620 0.6457 0.3425 0.044 Uiso 1 1 calc R B 1
C54' C 0.6410(4) 0.6902(3) 0.31186(15) 0.0309(12) Uani 1 1 d . B 1
H54' H 0.6997 0.7127 0.3408 0.037 Uiso 1 1 calc R B 1
C55' C 0.6945(4) 0.6968(2) 0.26844(15) 0.0265(11) Uani 1 1 d . B 1
H55' H 0.7903 0.7251 0.2680 0.032 Uiso 1 1 calc R B 1
Cl1 Cl 0.73536(13) 0.22519(9) 0.77256(5) 0.0644(4) Uani 1 1 d . C 1
Cl2 Cl 0.71490(11) 0.12378(7) 0.67978(4) 0.0458(4) Uani 1 1 d . C 1
C1 C 0.6323(4) 0.1788(3) 0.71906(17) 0.0618(16) Uani 1 1 d . C 1
H1A H 0.6085 0.2226 0.7032 0.074 Uiso 1 1 calc R C 1
H1B H 0.5446 0.1399 0.7261 0.074 Uiso 1 1 calc R C 1
Cl3 Cl 0.1667(2) 0.14772(14) 0.04708(7) 0.1470(9) Uani 1 1 d U D 1
Cl4 Cl 0.02215(19) 0.27020(16) 0.07034(10) 0.1729(10) Uani 1 1 d U D 1
C2 C 0.0110(6) 0.1679(4) 0.0593(2) 0.107(2) Uani 1 1 d U D 1
H2A H -0.0594 0.1412 0.0317 0.128 Uiso 1 1 calc R D 1
H2B H -0.0222 0.1416 0.0872 0.128 Uiso 1 1 calc R D 1
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C109 Fe1 C108 40.46(14) . .
C109 Fe1 C101 126.16(16) . .
C108 Fe1 C101 162.40(17) . .
C109 Fe1 C110 40.15(14) . .
C108 Fe1 C110 67.74(15) . .
C101 Fe1 C110 109.39(15) . .
C109 Fe1 C104 115.25(16) . .
C108 Fe1 C104 104.49(15) . .
C101 Fe1 C104 68.93(14) . .
C110 Fe1 C104 150.21(17) . .
C109 Fe1 C107 68.12(16) . .
C108 Fe1 C107 40.42(14) . .
C101 Fe1 C107 156.33(16) . .
C110 Fe1 C107 68.08(16) . .
C104 Fe1 C107 125.54(15) . .
C109 Fe1 C105 104.49(16) . .
C108 Fe1 C105 123.52(16) . .
C101 Fe1 C105 41.02(13) . .
C110 Fe1 C105 117.61(16) . .
C104 Fe1 C105 41.15(13) . .
C107 Fe1 C105 161.95(15) . .
C109 Fe1 C103 150.70(15) . .
C108 Fe1 C103 118.09(16) . .
C101 Fe1 C103 68.33(14) . .
C110 Fe1 C103 168.18(16) . .
C104 Fe1 C103 40.97(14) . .
C107 Fe1 C103 109.03(16) . .
C105 Fe1 C103 68.86(15) . .
C109 Fe1 C102 165.25(16) . .
C108 Fe1 C102 154.23(16) . .
C101 Fe1 C102 40.20(13) . .
C110 Fe1 C102 130.50(15) . .
C104 Fe1 C102 68.49(15) . .
C107 Fe1 C102 122.46(16) . .
C105 Fe1 C102 68.36(15) . .
C103 Fe1 C102 40.47(13) . .
C109 Fe1 C106 67.61(16) . .
C108 Fe1 C106 67.69(15) . .
C101 Fe1 C106 122.20(15) . .
C110 Fe1 C106 40.23(14) . .
C104 Fe1 C106 165.20(16) . .
C107 Fe1 C106 40.52(14) . .
C105 Fe1 C106 153.65(15) . .
C103 Fe1 C106 130.30(17) . .
C102 Fe1 C106 112.73(15) . .
C102 C101 C105 108.8(3) . .
C102 C101 C10 124.0(3) . .
C105 C101 C10 127.1(4) . .
C102 C101 Fe1 70.8(2) . .
C105 C101 Fe1 70.0(2) . .
C10 C101 Fe1 128.6(3) . .
C101 C102 C103 108.4(3) . .
C101 C102 C20 125.6(3) . .
C103 C102 C20 125.2(4) . .
C101 C102 Fe1 69.0(2) . .
C103 C102 Fe1 69.4(2) . .
C20 C102 Fe1 135.1(3) . .
C102 C103 C104 107.9(3) . .
C102 C103 C30 126.8(4) . .
C104 C103 C30 124.9(3) . .
C102 C103 Fe1 70.1(2) . .
C104 C103 Fe1 69.2(2) . .
C30 C103 Fe1 131.7(3) . .
C103 C104 C105 107.7(3) . .
C103 C104 C40 125.4(3) . .
C105 C104 C40 126.8(4) . .
C103 C104 Fe1 69.9(2) . .
C105 C104 Fe1 69.7(2) . .
C40 C104 Fe1 128.2(3) . .
C101 C105 C104 107.1(3) . .
C101 C105 C50 125.3(3) . .
C104 C105 C50 127.3(3) . .
C101 C105 Fe1 69.0(2) . .
C104 C105 Fe1 69.2(2) . .
C50 C105 Fe1 131.9(3) . .
C110 C106 C107 107.5(4) . .
C110 C106 C111 128.0(4) . .
C107 C106 C111 124.3(4) . .
C110 C106 Fe1 68.9(2) . .
C107 C106 Fe1 68.9(2) . .
C111 C106 Fe1 131.1(3) . .
C108 C107 C106 107.4(4) . .
C108 C107 Fe1 69.3(2) . .
C106 C107 Fe1 70.5(2) . .
C108 C107 H107 126.3 . .
C106 C107 H107 126.3 . .
Fe1 C107 H107 125.4 . .
C109 C108 C107 108.4(4) . .
C109 C108 Fe1 69.7(2) . .
C107 C108 Fe1 70.2(2) . .
C109 C108 H108 125.8 . .
C107 C108 H108 125.8 . .
Fe1 C108 H108 125.9 . .
C110 C109 C108 108.2(4) . .
C110 C109 Fe1 70.3(2) . .
C108 C109 Fe1 69.9(2) . .
C110 C109 H109 125.9 . .
C108 C109 H109 125.9 . .
Fe1 C109 H109 125.5 . .
C109 C110 C106 108.5(4) . .
C109 C110 Fe1 69.6(2) . .
C106 C110 Fe1 70.9(2) . .
C109 C110 H110 125.8 . .
C106 C110 H110 125.8 . .
Fe1 C110 H110 125.4 . .
C112 C111 C106 176.8(4) . .
C111 C112 C113 176.9(5) . .
C112 C113 C114 113.0(3) . .
C112 C113 C118 114.5(3) . .
C114 C113 C118 104.7(3) . .
C112 C113 C127 113.9(3) . .
C114 C113 C127 104.1(3) . .
C118 C113 C127 105.8(3) . .
C119 C114 C115 120.5(4) . .
C119 C114 C113 126.7(4) . .
C115 C114 C113 112.8(3) . .
C122 C115 C114 119.7(4) . .
C122 C115 C116 126.6(4) . .
C114 C115 C116 113.6(4) . .
C115 C116 C117 105.4(3) . .
C115 C116 C128 105.6(3) . .
C117 C116 C128 107.0(3) . .
C115 C116 H116 112.7 . .
C117 C116 H116 112.7 . .
C128 C116 H116 112.7 . .
C126 C117 C118 120.3(4) . .
C126 C117 C116 126.1(4) . .
C118 C117 C116 113.5(4) . .
C123 C118 C117 120.4(4) . .
C123 C118 C113 126.7(4) . .
C117 C118 C113 112.9(4) . .
C114 C119 C120 118.9(4) . .
C114 C119 H119 120.5 . .
C120 C119 H119 120.5 . .
C120 C121 C122 120.1(4) . .
C120 C121 H121 119.9 . .
C122 C121 H121 119.9 . .
C121 C120 C119 120.9(4) . .
C121 C120 H120 119.6 . .
C119 C120 H120 119.6 . .
C115 C122 C121 119.9(4) . .
C115 C122 H122 120.1 . .
C121 C122 H122 120.1 . .
C126 C125 C124 121.1(4) . .
C126 C125 H125 119.5 . .
C124 C125 H125 119.5 . .
C118 C123 C124 119.7(4) . .
C118 C123 H123 120.2 . .
C124 C123 H123 120.2 . .
C125 C124 C123 119.8(4) . .
C125 C124 H124 120.1 . .
C123 C124 H124 120.1 . .
C125 C126 C117 118.7(4) . .
C125 C126 H126 120.6 . .
C117 C126 H126 120.6 . .
C132 C127 C128 120.9(4) . .
C132 C127 C113 125.1(4) . .
C128 C127 C113 114.0(4) . .
C129 C128 C127 120.4(4) . .
C129 C128 C116 126.9(4) . .
C127 C128 C116 112.7(3) . .
C128 C129 C130 118.9(4) . .
C128 C129 H129 120.6 . .
C130 C129 H129 120.6 . .
C131 C130 C129 120.7(4) . .
C131 C130 H130 119.6 . .
C129 C130 H130 119.6 . .
C130 C131 C132 120.4(4) . .
C130 C131 H131 119.8 . .
C132 C131 H131 119.8 . .
C127 C132 C131 118.6(4) . .
C127 C132 H132 120.7 . .
C131 C132 H132 120.7 . .
C11 C10 C15 118.2(3) . .
C11 C10 C101 119.8(3) . .
C15 C10 C101 121.7(3) . .
C12 C11 C10 122.1(4) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C13 118.3(4) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C13 C14 C15 120.1(4) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C13 C12 120.8(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C14 C15 C10 120.5(4) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
C21 C20 C25 117.9(4) . .
C21 C20 C102 123.5(3) . .
C25 C20 C102 118.4(4) . .
C22 C21 C20 121.5(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C23 119.6(4) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 120.1(4) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.1(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.8(4) . .
C24 C25 H25 119.6 . .
C20 C25 H25 119.6 . .
C35 C30 C31 117.9(4) . .
C35 C30 C103 119.6(3) . .
C31 C30 C103 122.2(4) . .
C32 C31 C30 120.8(4) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 120.4(4) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C34 119.7(4) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 119.3(4) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C30 121.8(4) . .
C34 C35 H35 119.1 . .
C30 C35 H35 119.1 . .
C45 C40 C41 118.6(3) . .
C45 C40 C104 119.5(4) . .
C41 C40 C104 121.8(4) . .
C42 C41 C40 120.6(4) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C43 C42 C41 120.4(4) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C42 C43 C44 120.0(4) . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0(4) . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C40 120.4(4) . .
C44 C45 H45 119.8 . .
C40 C45 H45 119.8 . .
C51 C50 C55 118.1(4) . .
C51 C50 C105 121.1(4) . .
C55 C50 C105 120.3(4) . .
C52 C51 C50 120.6(4) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C53 120.1(4) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C54 C53 C52 119.4(4) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C55 C54 C53 121.3(4) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C50 120.4(4) . .
C54 C55 H55 119.8 . .
C50 C55 H55 119.8 . .
C209 Fe2 C208 40.80(14) . .
C209 Fe2 C210 40.35(14) . .
C208 Fe2 C210 68.01(16) . .
C209 Fe2 C201 105.62(16) . .
C208 Fe2 C201 114.24(17) . .
C210 Fe2 C201 128.65(16) . .
C209 Fe2 C203 166.54(18) . .
C208 Fe2 C203 128.75(17) . .
C210 Fe2 C203 152.20(17) . .
C201 Fe2 C203 69.24(16) . .
C209 Fe2 C204 150.18(17) . .
C208 Fe2 C204 168.73(17) . .
C210 Fe2 C204 119.08(16) . .
C201 Fe2 C204 69.15(16) . .
C203 Fe2 C204 41.06(14) . .
C209 Fe2 C207 68.39(16) . .
C208 Fe2 C207 40.33(14) . .
C210 Fe2 C207 68.18(16) . .
C201 Fe2 C207 147.71(17) . .
C203 Fe2 C207 108.88(16) . .
C204 Fe2 C207 131.68(16) . .
C209 Fe2 C202 127.33(17) . .
C208 Fe2 C202 105.88(17) . .
C210 Fe2 C202 166.51(17) . .
C201 Fe2 C202 41.48(14) . .
C203 Fe2 C202 40.81(14) . .
C204 Fe2 C202 69.07(16) . .
C207 Fe2 C202 115.56(16) . .
C209 Fe2 C205 115.76(16) . .
C208 Fe2 C205 147.74(17) . .
C210 Fe2 C205 109.36(16) . .
C201 Fe2 C205 40.59(14) . .
C203 Fe2 C205 69.00(15) . .
C204 Fe2 C205 41.17(14) . .
C207 Fe2 C205 171.05(17) . .
C202 Fe2 C205 68.94(16) . .
C209 Fe2 C206 68.21(16) . .
C208 Fe2 C206 67.69(16) . .
C210 Fe2 C206 40.78(14) . .
C201 Fe2 C206 168.84(16) . .
C203 Fe2 C206 118.86(16) . .
C204 Fe2 C206 111.23(16) . .
C207 Fe2 C206 40.17(14) . .
C202 Fe2 C206 149.64(16) . .
C205 Fe2 C206 132.51(17) . .
C205 C201 C202 108.2(4) . .
C205 C201 C10' 127.0(4) . .
C202 C201 C10' 124.8(4) . .
C205 C201 Fe2 70.5(2) . .
C202 C201 Fe2 69.4(2) . .
C10' C201 Fe2 128.5(3) . .
C203 C202 C201 107.7(4) . .
C203 C202 C20' 128.5(4) . .
C201 C202 C20' 123.8(4) . .
C203 C202 Fe2 69.5(2) . .
C201 C202 Fe2 69.1(2) . .
C20' C202 Fe2 128.2(3) . .
C202 C203 C204 108.4(4) . .
C202 C203 C30' 127.6(4) . .
C204 C203 C30' 124.0(4) . .
C202 C203 Fe2 69.7(2) . .
C204 C203 Fe2 69.5(2) . .
C30' C203 Fe2 128.9(3) . .
C203 C204 C205 107.8(4) . .
C203 C204 C40' 129.4(4) . .
C205 C204 C40' 122.8(4) . .
C203 C204 Fe2 69.4(2) . .
C205 C204 Fe2 70.1(2) . .
C40' C204 Fe2 127.0(3) . .
C201 C205 C204 107.9(4) . .
C201 C205 C50' 127.1(4) . .
C204 C205 C50' 124.5(4) . .
C201 C205 Fe2 68.9(2) . .
C204 C205 Fe2 68.7(2) . .
C50' C205 Fe2 134.2(3) . .
C207 C206 C211 127.6(4) . .
C207 C206 C210 106.6(4) . .
C211 C206 C210 125.6(4) . .
C207 C206 Fe2 68.5(2) . .
C211 C206 Fe2 131.9(3) . .
C210 C206 Fe2 68.0(2) . .
C208 C207 C206 108.6(4) . .
C208 C207 Fe2 69.4(2) . .
C206 C207 Fe2 71.4(2) . .
C208 C207 H207 125.7 . .
C206 C207 H207 125.7 . .
Fe2 C207 H207 125.1 . .
C207 C208 C209 108.5(4) . .
C207 C208 Fe2 70.3(2) . .
C209 C208 Fe2 69.5(2) . .
C207 C208 H208 125.7 . .
C209 C208 H208 125.7 . .
Fe2 C208 H208 126.0 . .
C210 C209 C208 107.7(4) . .
C210 C209 Fe2 70.1(2) . .
C208 C209 Fe2 69.7(2) . .
C210 C209 H209 126.2 . .
C208 C209 H209 126.2 . .
Fe2 C209 H209 125.6 . .
C209 C210 C206 108.6(4) . .
C209 C210 Fe2 69.5(2) . .
C206 C210 Fe2 71.2(2) . .
C209 C210 H210 125.7 . .
C206 C210 H210 125.7 . .
Fe2 C210 H210 125.1 . .
C211 C212 C213 171.5(5) . .
C212 C211 C206 173.8(4) . .
C212 C213 C218 116.6(4) . .
C212 C213 C227 115.2(3) . .
C218 C213 C227 103.1(3) . .
C212 C213 C214 111.2(3) . .
C218 C213 C214 104.1(3) . .
C227 C213 C214 105.5(3) . .
C215 C214 C219 121.0(4) . .
C215 C214 C213 113.6(4) . .
C219 C214 C213 125.3(4) . .
C214 C215 C222 119.8(4) . .
C214 C215 C216 113.8(4) . .
C222 C215 C216 126.4(4) . .
C228 C216 C215 106.8(3) . .
C228 C216 C217 104.6(3) . .
C215 C216 C217 105.1(3) . .
C228 C216 H216 113.2 . .
C215 C216 H216 113.2 . .
C217 C216 H216 113.2 . .
C226 C217 C218 121.0(4) . .
C226 C217 C216 126.1(4) . .
C218 C217 C216 113.0(4) . .
C223 C218 C217 119.5(4) . .
C223 C218 C213 126.4(4) . .
C217 C218 C213 114.2(4) . .
C214 C219 C220 118.3(4) . .
C214 C219 H219 120.8 . .
C220 C219 H219 120.8 . .
C221 C220 C219 121.0(4) . .
C221 C220 H220 119.5 . .
C219 C220 H220 119.5 . .
C222 C221 C220 120.1(4) . .
C222 C221 H221 120.0 . .
C220 C221 H221 120.0 . .
C221 C222 C215 119.8(4) . .
C221 C222 H222 120.1 . .
C215 C222 H222 120.1 . .
C218 C223 C224 119.2(4) . .
C218 C223 H223 120.4 . .
C224 C223 H223 120.4 . .
C225 C224 C223 120.5(4) . .
C225 C224 H224 119.7 . .
C223 C224 H224 119.7 . .
C224 C225 C226 120.5(5) . .
C224 C225 H225 119.8 . .
C226 C225 H225 119.8 . .
C225 C226 C217 119.4(5) . .
C225 C226 H226 120.3 . .
C217 C226 H226 120.3 . .
C228 C227 C232 120.7(4) . .
C228 C227 C213 113.8(4) . .
C232 C227 C213 125.4(4) . .
C227 C228 C229 120.4(4) . .
C227 C228 C216 114.1(4) . .
C229 C228 C216 125.4(4) . .
C228 C229 C230 118.5(4) . .
C228 C229 H229 120.7 . .
C230 C229 H229 120.7 . .
C231 C230 C229 120.6(4) . .
C231 C230 H230 119.7 . .
C229 C230 H230 119.7 . .
C230 C231 C232 121.0(4) . .
C230 C231 H231 119.5 . .
C232 C231 H231 119.5 . .
C227 C232 C231 118.7(4) . .
C227 C232 H232 120.7 . .
C231 C232 H232 120.7 . .
C15' C10' C11' 118.0(4) . .
C15' C10' C201 119.2(4) . .
C11' C10' C201 122.8(4) . .
C12' C11' C10' 121.4(4) . .
C12' C11' H11' 119.3 . .
C10' C11' H11' 119.3 . .
C13' C12' C11' 119.6(4) . .
C13' C12' H12' 120.2 . .
C11' C12' H12' 120.2 . .
C12' C13' C14' 119.6(4) . .
C12' C13' H13' 120.2 . .
C14' C13' H13' 120.2 . .
C15' C14' C13' 120.3(4) . .
C15' C14' H14' 119.9 . .
C13' C14' H14' 119.9 . .
C10' C15' C14' 121.1(4) . .
C10' C15' H15' 119.5 . .
C14' C15' H15' 119.5 . .
C25' C20' C21' 118.0(4) . .
C25' C20' C202 123.0(4) . .
C21' C20' C202 119.0(4) . .
C20' C21' C22' 121.0(4) . .
C20' C21' H21' 119.5 . .
C22' C21' H21' 119.5 . .
C23' C22' C21' 120.4(5) . .
C23' C22' H22' 119.8 . .
C21' C22' H22' 119.8 . .
C22' C23' C24' 119.1(4) . .
C22' C23' H23' 120.5 . .
C24' C23' H23' 120.5 . .
C23' C24' C25' 120.8(4) . .
C23' C24' H24' 119.6 . .
C25' C24' H24' 119.6 . .
C24' C25' C20' 120.9(4) . .
C24' C25' H25' 119.6 . .
C20' C25' H25' 119.6 . .
C35' C30' C31' 117.8(4) . .
C35' C30' C203 121.4(4) . .
C31' C30' C203 120.8(4) . .
C30' C31' C32' 120.9(4) . .
C30' C31' H31' 119.6 . .
C32' C31' H31' 119.6 . .
C33' C32' C31' 120.0(4) . .
C33' C32' H32' 120.0 . .
C31' C32' H32' 120.0 . .
C32' C33' C34' 120.4(4) . .
C32' C33' H33' 119.8 . .
C34' C33' H33' 119.8 . .
C35' C34' C33' 119.2(4) . .
C35' C34' H34' 120.4 . .
C33' C34' H34' 120.4 . .
C34' C35' C30' 121.6(4) . .
C34' C35' H35' 119.2 . .
C30' C35' H35' 119.2 . .
C45' C40' C41' 117.6(4) . .
C45' C40' C204 121.7(4) . .
C41' C40' C204 120.6(3) . .
C42' C41' C40' 121.1(4) . .
C42' C41' H41' 119.4 . .
C40' C41' H41' 119.4 . .
C41' C42' C43' 120.4(4) . .
C41' C42' H42' 119.8 . .
C43' C42' H42' 119.8 . .
C42' C43' C44' 119.3(4) . .
C42' C43' H43' 120.3 . .
C44' C43' H43' 120.3 . .
C45' C44' C43' 121.0(4) . .
C45' C44' H44' 119.5 . .
C43' C44' H44' 119.5 . .
C44' C45' C40' 120.5(4) . .
C44' C45' H45' 119.8 . .
C40' C45' H45' 119.8 . .
C51' C50' C55' 117.6(4) . .
C51' C50' C205 123.1(4) . .
C55' C50' C205 119.3(3) . .
C50' C51' C52' 120.6(4) . .
C50' C51' H51' 119.7 . .
C52' C51' H51' 119.7 . .
C53' C52' C51' 120.9(4) . .
C53' C52' H52' 119.6 . .
C51' C52' H52' 119.6 . .
C52' C53' C54' 119.4(4) . .
C52' C53' H53' 120.3 . .
C54' C53' H53' 120.3 . .
C55' C54' C53' 119.4(4) . .
C55' C54' H54' 120.3 . .
C53' C54' H54' 120.3 . .
C54' C55' C50' 122.1(4) . .
C54' C55' H55' 119.0 . .
C50' C55' H55' 119.0 . .
Cl1 C1 Cl2 112.7(2) . .
Cl1 C1 H1A 109.0 . .
Cl2 C1 H1A 109.0 . .
Cl1 C1 H1B 109.0 . .
Cl2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
Cl4 C2 Cl3 114.5(4) . .
Cl4 C2 H2A 108.6 . .
Cl3 C2 H2A 108.6 . .
Cl4 C2 H2B 108.6 . .
Cl3 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C109 2.040(4) .
Fe1 C108 2.043(4) .
Fe1 C101 2.045(3) .
Fe1 C110 2.050(4) .
Fe1 C104 2.050(4) .
Fe1 C107 2.055(4) .
Fe1 C105 2.057(4) .
Fe1 C103 2.060(4) .
Fe1 C102 2.069(4) .
Fe1 C106 2.076(4) .
C101 C102 1.414(5) .
C101 C105 1.437(5) .
C101 C10 1.508(5) .
C102 C103 1.428(5) .
C102 C20 1.490(5) .
C103 C104 1.438(5) .
C103 C30 1.480(5) .
C104 C105 1.443(5) .
C104 C40 1.489(5) .
C105 C50 1.482(5) .
C106 C110 1.419(5) .
C106 C107 1.431(5) .
C106 C111 1.439(5) .
C107 C108 1.415(5) .
C107 H107 0.9500 .
C108 C109 1.412(5) .
C108 H108 0.9500 .
C109 C110 1.404(5) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 C112 1.191(5) .
C112 C113 1.467(5) .
C113 C114 1.543(5) .
C113 C118 1.545(5) .
C113 C127 1.552(5) .
C114 C119 1.378(5) .
C114 C115 1.402(5) .
C115 C122 1.365(5) .
C115 C116 1.516(5) .
C116 C117 1.520(5) .
C116 C128 1.522(5) .
C116 H116 1.0000 .
C117 C126 1.389(5) .
C117 C118 1.403(5) .
C118 C123 1.371(5) .
C119 C120 1.390(5) .
C119 H119 0.9500 .
C121 C120 1.364(5) .
C121 C122 1.396(5) .
C121 H121 0.9500 .
C120 H120 0.9500 .
C122 H122 0.9500 .
C125 C126 1.385(5) .
C125 C124 1.391(5) .
C125 H125 0.9500 .
C123 C124 1.393(5) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C126 H126 0.9500 .
C127 C132 1.375(5) .
C127 C128 1.393(5) .
C128 C129 1.377(5) .
C129 C130 1.389(5) .
C129 H129 0.9500 .
C130 C131 1.378(5) .
C130 H130 0.9500 .
C131 C132 1.396(5) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C10 C11 1.387(5) .
C10 C15 1.388(5) .
C11 C12 1.384(5) .
C11 H11 0.9500 .
C12 C13 1.384(5) .
C12 H12 0.9500 .
C14 C13 1.377(5) .
C14 C15 1.384(5) .
C14 H14 0.9500 .
C13 H13 0.9500 .
C15 H15 0.9500 .
C20 C21 1.384(5) .
C20 C25 1.396(5) .
C21 C22 1.381(5) .
C21 H21 0.9500 .
C22 C23 1.391(5) .
C22 H22 0.9500 .
C23 C24 1.362(5) .
C23 H23 0.9500 .
C24 C25 1.393(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C30 C35 1.394(5) .
C30 C31 1.398(5) .
C31 C32 1.381(5) .
C31 H31 0.9500 .
C32 C33 1.385(5) .
C32 H32 0.9500 .
C33 C34 1.394(5) .
C33 H33 0.9500 .
C34 C35 1.381(5) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C40 C45 1.395(5) .
C40 C41 1.404(5) .
C41 C42 1.386(5) .
C41 H41 0.9500 .
C42 C43 1.371(5) .
C42 H42 0.9500 .
C43 C44 1.397(5) .
C43 H43 0.9500 .
C44 C45 1.390(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C50 C51 1.399(5) .
C50 C55 1.406(5) .
C51 C52 1.385(5) .
C51 H51 0.9500 .
C52 C53 1.389(5) .
C52 H52 0.9500 .
C53 C54 1.374(5) .
C53 H53 0.9500 .
C54 C55 1.370(5) .
C54 H54 0.9500 .
C55 H55 0.9500 .
Fe2 C209 2.039(4) .
Fe2 C208 2.041(4) .
Fe2 C210 2.048(4) .
Fe2 C201 2.050(4) .
Fe2 C203 2.050(4) .
Fe2 C204 2.052(4) .
Fe2 C207 2.053(4) .
Fe2 C202 2.054(4) .
Fe2 C205 2.072(4) .
Fe2 C206 2.091(4) .
C201 C205 1.430(5) .
C201 C202 1.453(5) .
C201 C10' 1.493(5) .
C202 C203 1.431(5) .
C202 C20' 1.485(5) .
C203 C204 1.439(5) .
C203 C30' 1.484(5) .
C204 C205 1.450(5) .
C204 C40' 1.481(5) .
C205 C50' 1.479(5) .
C206 C207 1.424(5) .
C206 C211 1.437(6) .
C206 C210 1.442(5) .
C207 C208 1.411(5) .
C207 H207 0.9500 .
C208 C209 1.422(5) .
C208 H208 0.9500 .
C209 C210 1.410(5) .
C209 H209 0.9500 .
C210 H210 0.9500 .
C212 C211 1.195(5) .
C212 C213 1.463(6) .
C213 C218 1.542(5) .
C213 C227 1.545(5) .
C213 C214 1.548(5) .
C214 C215 1.386(5) .
C214 C219 1.387(5) .
C215 C222 1.392(5) .
C215 C216 1.517(5) .
C216 C228 1.512(5) .
C216 C217 1.531(5) .
C216 H216 1.0000 .
C217 C226 1.387(5) .
C217 C218 1.389(5) .
C218 C223 1.386(5) .
C219 C220 1.394(5) .
C219 H219 0.9500 .
C220 C221 1.383(5) .
C220 H220 0.9500 .
C221 C222 1.377(5) .
C221 H221 0.9500 .
C222 H222 0.9500 .
C223 C224 1.408(5) .
C223 H223 0.9500 .
C224 C225 1.369(6) .
C224 H224 0.9500 .
C225 C226 1.380(6) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 C228 1.377(5) .
C227 C232 1.383(5) .
C228 C229 1.395(5) .
C229 C230 1.400(6) .
C229 H229 0.9500 .
C230 C231 1.357(6) .
C230 H230 0.9500 .
C231 C232 1.397(5) .
C231 H231 0.9500 .
C232 H232 0.9500 .
C10' C15' 1.379(5) .
C10' C11' 1.390(5) .
C11' C12' 1.382(5) .
C11' H11' 0.9500 .
C12' C13' 1.380(5) .
C12' H12' 0.9500 .
C13' C14' 1.381(5) .
C13' H13' 0.9500 .
C14' C15' 1.380(5) .
C14' H14' 0.9500 .
C15' H15' 0.9500 .
C20' C25' 1.387(5) .
C20' C21' 1.388(5) .
C21' C22' 1.393(5) .
C21' H21' 0.9500 .
C22' C23' 1.376(5) .
C22' H22' 0.9500 .
C23' C24' 1.378(5) .
C23' H23' 0.9500 .
C24' C25' 1.386(5) .
C24' H24' 0.9500 .
C25' H25' 0.9500 .
C30' C35' 1.390(5) .
C30' C31' 1.390(5) .
C31' C32' 1.391(5) .
C31' H31' 0.9500 .
C32' C33' 1.368(6) .
C32' H32' 0.9500 .
C33' C34' 1.386(6) .
C33' H33' 0.9500 .
C34' C35' 1.383(5) .
C34' H34' 0.9500 .
C35' H35' 0.9500 .
C40' C45' 1.399(5) .
C40' C41' 1.403(5) .
C41' C42' 1.373(5) .
C41' H41' 0.9500 .
C42' C43' 1.377(5) .
C42' H42' 0.9500 .
C43' C44' 1.379(5) .
C43' H43' 0.9500 .
C44' C45' 1.376(5) .
C44' H44' 0.9500 .
C45' H45' 0.9500 .
C50' C51' 1.390(5) .
C50' C55' 1.393(5) .
C51' C52' 1.390(5) .
C51' H51' 0.9500 .
C52' C53' 1.375(5) .
C52' H52' 0.9500 .
C53' C54' 1.391(5) .
C53' H53' 0.9500 .
C54' C55' 1.381(5) .
C54' H54' 0.9500 .
C55' H55' 0.9500 .
Cl1 C1 1.745(5) .
Cl2 C1 1.759(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Cl3 C2 1.746(6) .
Cl4 C2 1.688(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
