#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012179.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_7012179
loop_
_publ_author_name
'van Staveren, Dave R.'
'Weyhermüller, Thomas'
'Metzler-Nolte, Nils'
_publ_section_title
;
 Organometallic β-turn mimetics. A structural and spectroscopic study
 of inter-strand hydrogen bonding in ferrocene and cobaltocenium
 conjugates of amino acids and dipeptides
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              210
_journal_paper_doi               10.1039/b208363a
_journal_year                    2003
_chemical_formula_structural     '[C38 H42 Fe N4 O8],  0.5 CHCl3'
_chemical_formula_sum            'C38.5 H42.5 Cl1.5 Fe N4 O8'
_chemical_formula_weight         798.29
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.44(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7711(8)
_cell_length_b                   16.4209(10)
_cell_length_c                   18.2693(12)
_cell_measurement_reflns_used    12820
_cell_measurement_temperature    100(2)
_cell_volume                     3824.4(4)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '312 images a 1 deg. ω / 190 sec.'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22378
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   'DelrefAbs, Platon99 prog. suite, A.L. Spek'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         14096
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.247
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+2.7754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1551
_refine_ls_wR_factor_obs         0.1266
_reflns_number_observed          12397
_reflns_number_total             14133
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208363a.txt
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+2.7754P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+2.7754P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3824.3(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C38.50 H42.50 Cl1.50 Fe N4 O8'
_cod_database_code               7012179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.21163(4) 0.57702(4) 0.68209(3) 0.02464(13) Uani 1 d . .
O1 O 0.0728(2) 0.3799(2) 0.6193(2) 0.0299(6) Uani 1 d . .
O2 O 0.1030(2) 0.4881(2) 0.45146(14) 0.0265(6) Uani 1 d . .
O3 O 0.0207(2) 0.4842(2) 0.2785(2) 0.0425(8) Uani 1 d . .
O4 O 0.1928(2) 0.4621(2) 0.2769(2) 0.0400(8) Uani 1 d . .
O5 O 0.1409(2) 0.7660(2) 0.5719(2) 0.0291(6) Uani 1 d . .
O6 O -0.0925(2) 0.6534(2) 0.54611(15) 0.0290(6) Uani 1 d . .
O7 O -0.3194(2) 0.6508(2) 0.4370(2) 0.0408(8) Uani 1 d . .
O8 O -0.3602(2) 0.6671(2) 0.5533(2) 0.0420(8) Uani 1 d . .
N1 N -0.0198(2) 0.4863(2) 0.5703(2) 0.0257(7) Uani 1 d . .
H1N H -0.0413(2) 0.5368(2) 0.5758(2) 0.031 Uiso 1 calc R .
N2 N 0.0206(3) 0.3793(2) 0.4009(2) 0.0272(7) Uani 1 d . .
H2N H -0.0328(3) 0.3454(2) 0.4008(2) 0.033 Uiso 1 calc R .
N3 N 0.1065(2) 0.6589(2) 0.4970(2) 0.0241(7) Uani 1 d . .
H3N H 0.1231(2) 0.6089(2) 0.4848(2) 0.029 Uiso 1 calc R .
N4 N -0.1473(2) 0.7574(2) 0.4738(2) 0.0267(7) Uani 1 d . .
H4N H -0.1334(2) 0.7910(2) 0.4381(2) 0.032 Uiso 1 calc R .
N5 N 0.5858(2) 0.5774(2) 0.9898(2) 0.0259(7) Uani 1 d . .
H5N H 0.5875(2) 0.5255(2) 0.9776(2) 0.031 Uiso 1 calc R .
N6 N 0.3375(3) 0.6823(2) 1.0061(2) 0.0364(9) Uani 1 d . .
H6N H 0.3509(3) 0.7219(2) 0.9755(2) 0.044 Uiso 1 calc R .
N7 N 0.4765(3) 0.4064(2) 1.0709(2) 0.0293(8) Uani 1 d . .
H7N H 0.4597(3) 0.4558(2) 1.0846(2) 0.035 Uiso 1 calc R .
N8 N 0.4410(3) 0.3138(2) 0.8910(2) 0.0325(8) Uani 1 d . .
H8N H 0.3890(3) 0.2815(2) 0.9016(2) 0.039 Uiso 1 calc R .
C1 C 0.3475(3) 0.5413(3) 0.6373(2) 0.0281(9) Uani 1 d . .
H1 H 0.3806(3) 0.4896(3) 0.6426(2) 0.034 Uiso 1 calc R .
C2 C 0.2700(3) 0.5636(3) 0.5819(2) 0.0251(8) Uani 1 d . .
H2 H 0.2423(3) 0.5295(3) 0.5435(2) 0.030 Uiso 1 calc R .
C3 C 0.2410(3) 0.6462(2) 0.5940(2) 0.0232(8) Uani 1 d . .
C4 C 0.3016(3) 0.6747(3) 0.6571(2) 0.0287(9) Uani 1 d . .
H4 H 0.2986(3) 0.7276(3) 0.6778(2) 0.034 Uiso 1 calc R .
C5 C 0.3668(3) 0.6104(3) 0.6833(2) 0.0304(9) Uani 1 d . .
H5 H 0.4154(3) 0.6127(3) 0.7248(2) 0.036 Uiso 1 calc R .
C6 C 0.0558(3) 0.5874(3) 0.6986(2) 0.0263(8) Uani 1 d . .
H6 H 0.0063(3) 0.6198(3) 0.6708(2) 0.032 Uiso 1 calc R .
C7 C 0.0833(3) 0.5047(3) 0.6835(2) 0.0262(8) Uani 1 d . .
C8 C 0.1600(3) 0.4796(3) 0.7389(2) 0.0291(8) Uani 1 d . .
H8 H 0.1921(3) 0.4275(3) 0.7429(2) 0.035 Uiso 1 calc R .
C9 C 0.1800(3) 0.5464(3) 0.7870(2) 0.0322(10) Uani 1 d . .
H9 H 0.2283(3) 0.5468(3) 0.8286(2) 0.039 Uiso 1 calc R .
C10 C 0.1157(3) 0.6124(3) 0.7625(2) 0.0311(9) Uani 1 d . .
H10 H 0.1131(3) 0.6644(3) 0.7850(2) 0.037 Uiso 1 calc R .
C11 C 0.0459(3) 0.4524(2) 0.6225(2) 0.0240(8) Uani 1 d . .
C12 C -0.0552(3) 0.4411(3) 0.5057(2) 0.0256(8) Uani 1 d . .
H12 H -0.0691(3) 0.3839(3) 0.5213(2) 0.031 Uiso 1 calc R .
C13 C -0.1559(3) 0.4749(3) 0.4712(2) 0.0360(10) Uani 1 d . .
H13A H -0.2091(3) 0.4761(3) 0.5077(2) 0.054 Uiso 1 calc R .
H13B H -0.1802(3) 0.4403(3) 0.4299(2) 0.054 Uiso 1 calc R .
H13C H -0.1438(3) 0.5303(3) 0.4536(2) 0.054 Uiso 1 calc R .
C14 C 0.0302(3) 0.4381(3) 0.4509(2) 0.0254(9) Uani 1 d . .
C15 C 0.0987(3) 0.3711(3) 0.3461(2) 0.0277(9) Uani 1 d . .
H15 H 0.1698(3) 0.3656(3) 0.3716(2) 0.033 Uiso 1 calc R .
C16 C 0.0968(3) 0.4466(3) 0.2974(2) 0.0308(9) Uani 1 d . .
C17 C 0.2022(5) 0.5288(4) 0.2263(3) 0.0573(15) Uani 1 d . .
H17A H 0.2757(5) 0.5350(4) 0.2149(3) 0.086 Uiso 1 calc R .
H17B H 0.1777(5) 0.5791(4) 0.2485(3) 0.086 Uiso 1 calc R .
H17C H 0.1594(5) 0.5175(4) 0.1811(3) 0.086 Uiso 1 calc R .
C18 C 0.0740(4) 0.2941(3) 0.3015(3) 0.0408(11) Uani 1 d . .
H18A H 0.0690(4) 0.2478(3) 0.3358(3) 0.049 Uiso 1 calc R .
H18B H 0.0043(4) 0.3008(3) 0.2754(3) 0.049 Uiso 1 calc R .
C19 C 0.1525(4) 0.2723(3) 0.2458(3) 0.0399(11) Uani 1 d . .
C20 C 0.2589(4) 0.2706(4) 0.2627(3) 0.0561(15) Uani 1 d . .
H20 H 0.2848(4) 0.2842(4) 0.3109(3) 0.067 Uiso 1 calc R .
C21 C 0.3289(5) 0.2495(4) 0.2111(4) 0.069(2) Uani 1 d . .
H21 H 0.4022(5) 0.2503(4) 0.2233(4) 0.083 Uiso 1 calc R .
C22 C 0.2915(6) 0.2273(4) 0.1418(3) 0.066(2) Uani 1 d . .
H22 H 0.3395(6) 0.2145(4) 0.1058(3) 0.079 Uiso 1 calc R .
C23 C 0.1862(6) 0.2235(4) 0.1243(3) 0.068(2) Uani 1 d . .
H23 H 0.1610(6) 0.2045(4) 0.0774(3) 0.082 Uiso 1 calc R .
C24 C 0.1159(5) 0.2475(4) 0.1753(3) 0.060(2) Uani 1 d . .
H24 H 0.0427(5) 0.2471(4) 0.1625(3) 0.072 Uiso 1 calc R .
C25 C 0.1582(3) 0.6947(2) 0.5543(2) 0.0233(8) Uani 1 d . .
C26 C 0.0241(3) 0.7009(3) 0.4551(2) 0.0260(9) Uani 1 d . .
H26 H 0.0467(3) 0.7586(3) 0.4483(2) 0.031 Uiso 1 calc R .
C27 C 0.0051(3) 0.6623(3) 0.3793(2) 0.0314(9) Uani 1 d . .
H27A H 0.0706(3) 0.6625(3) 0.3539(2) 0.047 Uiso 1 calc R .
H27B H -0.0484(3) 0.6935(3) 0.3507(2) 0.047 Uiso 1 calc R .
H27C H -0.0189(3) 0.6060(3) 0.3847(2) 0.047 Uiso 1 calc R .
C28 C -0.0767(3) 0.7015(3) 0.4963(2) 0.0258(9) Uani 1 d . .
C29 C -0.2462(3) 0.7632(3) 0.5077(2) 0.0255(8) Uani 1 d . .
H29 H -0.2319(3) 0.7691(3) 0.5618(2) 0.031 Uiso 1 calc R .
C30 C -0.3111(3) 0.6868(3) 0.4932(2) 0.0286(9) Uani 1 d . .
C31 C -0.4332(4) 0.5990(4) 0.5450(4) 0.061(2) Uani 1 d . .
H31A H -0.4651(4) 0.5892(4) 0.5917(4) 0.091 Uiso 1 calc R .
H31B H -0.3953(4) 0.5501(4) 0.5308(4) 0.091 Uiso 1 calc R .
H31C H -0.4881(4) 0.6119(4) 0.5070(4) 0.091 Uiso 1 calc R .
C32 C -0.3055(3) 0.8394(3) 0.4786(2) 0.0296(9) Uani 1 d . .
H32A H -0.2584(3) 0.8871(3) 0.4841(2) 0.035 Uiso 1 calc R .
H32B H -0.3246(3) 0.8321(3) 0.4257(2) 0.035 Uiso 1 calc R .
C33 C -0.4035(3) 0.8561(3) 0.5181(2) 0.0288(9) Uani 1 d . .
C34 C -0.4994(4) 0.8245(3) 0.4911(3) 0.0398(11) Uani 1 d . .
H34 H -0.5037(4) 0.7950(3) 0.4463(3) 0.048 Uiso 1 calc R .
C35 C -0.5885(4) 0.8358(3) 0.5296(3) 0.0472(12) Uani 1 d . .
H35 H -0.6538(4) 0.8146(3) 0.5107(3) 0.057 Uiso 1 calc R .
C36 C -0.5833(4) 0.8774(3) 0.5948(3) 0.0453(12) Uani 1 d . .
H36 H -0.6444(4) 0.8843(3) 0.6213(3) 0.054 Uiso 1 calc R .
C37 C -0.4890(4) 0.9089(4) 0.6216(3) 0.0504(14) Uani 1 d . .
H37 H -0.4848(4) 0.9374(4) 0.6669(3) 0.061 Uiso 1 calc R .
C38 C -0.4000(4) 0.8992(3) 0.5828(3) 0.0390(11) Uani 1 d . .
H38 H -0.3356(4) 0.9226(3) 0.6011(3) 0.047 Uiso 1 calc R .
Fe2 Fe 0.74608(5) 0.48011(4) 1.14435(3) 0.02846(14) Uani 1 d . .
O9 O 0.6690(2) 0.6822(2) 1.0487(2) 0.0291(6) Uani 1 d . .
O10 O 0.4065(2) 0.5739(2) 1.06725(14) 0.0296(6) Uani 1 d . .
O11 O 0.1249(3) 0.5726(3) 1.0165(3) 0.0644(11) Uani 1 d . .
O12 O 0.1332(3) 0.6663(3) 0.9283(2) 0.0702(13) Uani 1 d . .
O13 O 0.5801(2) 0.2966(2) 1.0911(2) 0.0358(7) Uani 1 d . .
O14 O 0.5491(2) 0.4148(2) 0.9314(2) 0.0360(7) Uani 1 d . .
O15 O 0.3919(3) 0.3487(2) 0.7067(2) 0.0442(8) Uani 1 d . .
O16 O 0.3276(2) 0.2474(2) 0.7720(2) 0.0346(7) Uani 1 d . .
C40 C 0.6860(4) 0.5114(3) 1.2421(2) 0.0363(10) Uani 1 d . .
H40 H 0.6955(4) 0.5613(3) 1.2681(2) 0.044 Uiso 1 calc R .
C41 C 0.7508(4) 0.4420(3) 1.2509(2) 0.0399(11) Uani 1 d . .
H41 H 0.8119(4) 0.4373(3) 1.2830(2) 0.048 Uiso 1 calc R .
C42 C 0.7086(4) 0.3805(3) 1.2033(2) 0.0374(10) Uani 1 d . .
H42 H 0.7358(4) 0.3270(3) 1.1987(2) 0.045 Uiso 1 calc R .
C43 C 0.6181(4) 0.4128(3) 1.1637(2) 0.0308(9) Uani 1 d . .
C44 C 0.6039(3) 0.4946(3) 1.1878(2) 0.0318(9) Uani 1 d . .
H44 H 0.5499(3) 0.5309(3) 1.1709(2) 0.038 Uiso 1 calc R .
C45 C 0.8325(3) 0.5763(3) 1.1098(2) 0.0317(9) Uani 1 d . .
H45 H 0.8406(3) 0.6278(3) 1.1332(2) 0.038 Uiso 1 calc R .
C46 C 0.8979(3) 0.5078(3) 1.1224(2) 0.0351(10) Uani 1 d . .
H46 H 0.9578(3) 0.5051(3) 1.1557(2) 0.042 Uiso 1 calc R .
C47 C 0.8584(4) 0.4438(3) 1.0766(2) 0.0342(10) Uani 1 d . .
H47 H 0.8878(4) 0.3908(3) 1.0741(2) 0.041 Uiso 1 calc R .
C48 C 0.7685(3) 0.4714(3) 1.0352(2) 0.0283(9) Uani 1 d . .
H48 H 0.7268(3) 0.4407(3) 1.0004(2) 0.034 Uiso 1 calc R .
C49 C 0.7517(3) 0.5544(3) 1.0554(2) 0.0262(9) Uani 1 d . .
C50 C 0.6661(3) 0.6099(2) 1.0317(2) 0.0236(8) Uani 1 d . .
C51 C 0.4978(3) 0.6265(3) 0.9649(2) 0.0262(9) Uani 1 d . .
H51 H 0.5226(3) 0.6840(3) 0.9612(2) 0.031 Uiso 1 calc R .
C52 C 0.4555(4) 0.5996(3) 0.8886(2) 0.0357(10) Uani 1 d . .
H52A H 0.5122(4) 0.6009(3) 0.8548(2) 0.054 Uiso 1 calc R .
H52B H 0.3992(4) 0.6365(3) 0.8709(2) 0.054 Uiso 1 calc R .
H52C H 0.4279(4) 0.5440(3) 0.8912(2) 0.054 Uiso 1 calc R .
C53 C 0.4104(3) 0.6248(3) 1.0183(2) 0.0274(9) Uani 1 d . .
C54 C 0.2382(3) 0.6834(3) 1.0398(2) 0.0301(9) Uani 1 d . .
H54 H 0.2442(3) 0.6553(3) 1.0884(2) 0.036 Uiso 1 calc R .
C55 C 0.1583(4) 0.6405(3) 0.9879(3) 0.0410(11) Uani 1 d . .
C56 C 0.0481(6) 0.5279(5) 0.9667(5) 0.095(3) Uani 1 d . .
H56A H 0.0260(6) 0.4780(5) 0.9908(5) 0.142 Uiso 1 calc R .
H56B H 0.0810(6) 0.5138(5) 0.9213(5) 0.142 Uiso 1 calc R .
H56C H -0.0132(6) 0.5625(5) 0.9552(5) 0.142 Uiso 1 calc R .
C57 C 0.2046(4) 0.7718(3) 1.0486(3) 0.0389(11) Uani 1 d . .
H57A H 0.2580(4) 0.8001(3) 1.0809(3) 0.047 Uiso 1 calc R .
H57B H 0.2026(4) 0.7986(3) 1.0001(3) 0.047 Uiso 1 calc R .
C58 C 0.0985(4) 0.7818(3) 1.0805(3) 0.0419(11) Uani 1 d . .
C59 C 0.0059(4) 0.7749(4) 1.0370(3) 0.0442(12) Uani 1 d . .
H59 H 0.0090(4) 0.7645(4) 0.9860(3) 0.053 Uiso 1 calc R .
C60 C -0.0905(4) 0.7830(3) 1.0664(3) 0.0465(12) Uani 1 d . .
H60 H -0.1529(4) 0.7764(3) 1.0359(3) 0.056 Uiso 1 calc R .
C61 C -0.0967(4) 0.8004(4) 1.1384(3) 0.0523(14) Uani 1 d . .
H61 H -0.1634(4) 0.8091(4) 1.1573(3) 0.063 Uiso 1 calc R .
C62 C -0.0082(4) 0.8055(5) 1.1844(4) 0.066(2) Uani 1 d . .
H62 H -0.0129(4) 0.8152(5) 1.2354(4) 0.079 Uiso 1 calc R .
C63 C 0.0890(5) 0.7962(4) 1.1543(4) 0.066(2) Uani 1 d . .
H63 H 0.1509(5) 0.7998(4) 1.1857(4) 0.079 Uiso 1 calc R .
C64 C 0.5578(3) 0.3680(3) 1.1058(2) 0.0287(9) Uani 1 d . .
C65 C 0.4159(4) 0.3674(3) 1.0108(2) 0.0323(10) Uani 1 d . .
H65 H 0.4019(4) 0.3097(3) 1.0249(2) 0.039 Uiso 1 calc R .
C66 C 0.3118(4) 0.4106(3) 0.9967(3) 0.0421(11) Uani 1 d . .
H66A H 0.2734(4) 0.4103(3) 1.0416(3) 0.063 Uiso 1 calc R .
H66B H 0.2704(4) 0.3825(3) 0.9575(3) 0.063 Uiso 1 calc R .
H66C H 0.3243(4) 0.4670(3) 0.9819(3) 0.063 Uiso 1 calc R .
C67 C 0.4774(3) 0.3671(3) 0.9414(2) 0.0286(9) Uani 1 d . .
C68 C 0.4835(3) 0.3069(3) 0.8197(2) 0.0318(9) Uani 1 d . .
H68 H 0.5294(3) 0.3552(3) 0.8122(2) 0.038 Uiso 1 calc R .
C69 C 0.3975(4) 0.3054(3) 0.7592(2) 0.0310(9) Uani 1 d . .
C70 C 0.2444(4) 0.2356(3) 0.7160(2) 0.0371(10) Uani 1 d . .
H70A H 0.1980(4) 0.1919(3) 0.7310(2) 0.056 Uiso 1 calc R .
H70B H 0.2746(4) 0.2207(3) 0.6698(2) 0.056 Uiso 1 calc R .
H70C H 0.2042(4) 0.2861(3) 0.7093(2) 0.056 Uiso 1 calc R .
C71 C 0.5499(4) 0.2298(3) 0.8153(2) 0.0380(11) Uani 1 d . .
H71A H 0.6094(4) 0.2336(3) 0.8525(2) 0.046 Uiso 1 calc R .
H71B H 0.5066(4) 0.1826(3) 0.8285(2) 0.046 Uiso 1 calc R .
C72 C 0.5930(3) 0.2134(3) 0.7419(2) 0.0381(11) Uani 1 d . .
C73 C 0.5574(4) 0.1476(3) 0.7006(3) 0.0453(12) Uani 1 d . .
H73 H 0.5043(4) 0.1136(3) 0.7183(3) 0.054 Uiso 1 calc R .
C74 C 0.5981(5) 0.1304(4) 0.6334(3) 0.0559(15) Uani 1 d . .
H74 H 0.5735(5) 0.0849(4) 0.6052(3) 0.067 Uiso 1 calc R .
C75 C 0.6741(5) 0.1801(5) 0.6086(3) 0.065(2) Uani 1 d . .
H75 H 0.7034(5) 0.1679(5) 0.5633(3) 0.078 Uiso 1 calc R .
C76 C 0.7083(4) 0.2453(5) 0.6465(4) 0.065(2) Uani 1 d . .
H76 H 0.7603(4) 0.2794(5) 0.6275(4) 0.078 Uiso 1 calc R .
C77 C 0.6675(4) 0.2638(4) 0.7142(3) 0.0526(14) Uani 1 d . .
H77 H 0.6912(4) 0.3106(4) 0.7409(3) 0.063 Uiso 1 calc R .
C80 C 0.2703(5) 0.0360(6) 0.2482(3) 0.052(2) Uani 0.60 d PD 1
H80 H 0.2721(5) 0.0969(6) 0.2482(3) 0.063 Uiso 0.60 calc PR 1
Cl1 Cl 0.3978(2) -0.0041(2) 0.26374(13) 0.0583(6) Uani 0.60 d PD 1
Cl2 Cl 0.1946(3) 0.0010(3) 0.3152(2) 0.107(2) Uani 0.60 d PD 1
Cl3 Cl 0.2221(3) -0.0013(3) 0.1613(2) 0.1030(12) Uani 0.60 d PD 1
C80X C 0.2246(12) 0.0349(17) 0.2223(6) 0.096(8) Uiso 0.40 d PD 2
H80X H 0.2269(12) 0.0924(17) 0.2045(6) 0.115 Uiso 0.40 calc PR 2
Cl1X Cl 0.2233(5) 0.0474(7) 0.3152(3) 0.190(7) Uani 0.40 d PD 2
Cl2X Cl 0.1101(6) 0.0002(8) 0.1812(5) 0.246(8) Uani 0.40 d PD 2
Cl3X Cl 0.3286(5) -0.0076(5) 0.1836(4) 0.138(3) Uani 0.40 d PD 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C7 121.9(2) . . ?
C3 Fe1 C2 41.2(2) . . ?
C7 Fe1 C2 106.8(2) . . ?
C3 Fe1 C8 158.0(2) . . ?
C7 Fe1 C8 41.1(2) . . ?
C2 Fe1 C8 121.5(2) . . ?
C3 Fe1 C6 107.4(2) . . ?
C7 Fe1 C6 41.3(2) . . ?
C2 Fe1 C6 123.9(2) . . ?
C8 Fe1 C6 69.0(2) . . ?
C3 Fe1 C4 41.1(2) . . ?
C7 Fe1 C4 158.5(2) . . ?
C2 Fe1 C4 69.0(2) . . ?
C8 Fe1 C4 159.2(2) . . ?
C6 Fe1 C4 122.4(2) . . ?
C3 Fe1 C9 160.0(2) . . ?
C7 Fe1 C9 68.8(2) . . ?
C2 Fe1 C9 157.3(2) . . ?
C8 Fe1 C9 40.7(2) . . ?
C6 Fe1 C9 68.4(2) . . ?
C4 Fe1 C9 123.3(2) . . ?
C3 Fe1 C1 69.0(2) . . ?
C7 Fe1 C1 122.9(2) . . ?
C2 Fe1 C1 40.8(2) . . ?
C8 Fe1 C1 106.7(2) . . ?
C6 Fe1 C1 160.3(2) . . ?
C4 Fe1 C1 68.5(2) . . ?
C9 Fe1 C1 121.6(2) . . ?
C3 Fe1 C10 123.9(2) . . ?
C7 Fe1 C10 68.8(2) . . ?
C2 Fe1 C10 160.7(2) . . ?
C8 Fe1 C10 68.4(2) . . ?
C6 Fe1 C10 40.5(2) . . ?
C4 Fe1 C10 107.8(2) . . ?
C9 Fe1 C10 40.4(2) . . ?
C1 Fe1 C10 157.5(2) . . ?
C3 Fe1 C5 68.6(2) . . ?
C7 Fe1 C5 159.5(2) . . ?
C2 Fe1 C5 68.4(2) . . ?
C8 Fe1 C5 123.0(2) . . ?
C6 Fe1 C5 157.8(2) . . ?
C4 Fe1 C5 40.3(2) . . ?
C9 Fe1 C5 107.5(2) . . ?
C1 Fe1 C5 40.6(2) . . ?
C10 Fe1 C5 122.2(2) . . ?
C16 O4 C17 116.1(4) . . ?
C30 O8 C31 115.5(4) . . ?
C11 N1 C12 121.0(4) . . ?
C14 N2 C15 119.9(3) . . ?
C25 N3 C26 121.0(3) . . ?
C28 N4 C29 120.3(3) . . ?
C50 N5 C51 120.6(4) . . ?
C53 N6 C54 124.0(4) . . ?
C64 N7 C65 120.9(4) . . ?
C67 N8 C68 122.6(4) . . ?
C2 C1 C5 107.7(4) . . ?
C2 C1 Fe1 68.9(2) . . ?
C5 C1 Fe1 69.9(2) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 Fe1 70.4(2) . . ?
C3 C2 Fe1 69.2(2) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C25 128.4(4) . . ?
C4 C3 C25 123.9(4) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 Fe1 70.1(2) . . ?
C25 C3 Fe1 122.1(3) . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 Fe1 70.4(2) . . ?
C3 C4 Fe1 68.8(2) . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 Fe1 69.3(2) . . ?
C1 C5 Fe1 69.5(2) . . ?
C10 C6 C7 107.8(4) . . ?
C10 C6 Fe1 70.3(2) . . ?
C7 C6 Fe1 68.9(2) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 C11 123.3(4) . . ?
C6 C7 C11 129.0(4) . . ?
C8 C7 Fe1 69.9(2) . . ?
C6 C7 Fe1 69.8(2) . . ?
C11 C7 Fe1 124.1(3) . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 Fe1 70.0(3) . . ?
C7 C8 Fe1 69.0(2) . . ?
C10 C9 C8 108.5(4) . . ?
C10 C9 Fe1 70.1(2) . . ?
C8 C9 Fe1 69.4(2) . . ?
C9 C10 C6 108.3(4) . . ?
C9 C10 Fe1 69.5(2) . . ?
C6 C10 Fe1 69.2(2) . . ?
O1 C11 N1 121.6(4) . . ?
O1 C11 C7 121.3(4) . . ?
N1 C11 C7 117.1(4) . . ?
N1 C12 C13 111.8(4) . . ?
N1 C12 C14 110.6(3) . . ?
C13 C12 C14 111.3(3) . . ?
O2 C14 N2 121.6(4) . . ?
O2 C14 C12 122.6(4) . . ?
N2 C14 C12 115.8(3) . . ?
N2 C15 C16 109.7(3) . . ?
N2 C15 C18 108.3(3) . . ?
C16 C15 C18 111.4(3) . . ?
O3 C16 O4 125.0(4) . . ?
O3 C16 C15 125.2(4) . . ?
O4 C16 C15 109.8(4) . . ?
C19 C18 C15 115.5(4) . . ?
C20 C19 C24 118.0(5) . . ?
C20 C19 C18 122.7(5) . . ?
C24 C19 C18 119.2(5) . . ?
C19 C20 C21 121.5(6) . . ?
C22 C21 C20 119.4(6) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 C24 119.8(6) . . ?
C23 C24 C19 120.3(6) . . ?
O5 C25 N3 122.0(4) . . ?
O5 C25 C3 121.0(4) . . ?
N3 C25 C3 116.9(4) . . ?
N3 C26 C27 110.7(3) . . ?
N3 C26 C28 110.5(3) . . ?
C27 C26 C28 110.9(3) . . ?
O6 C28 N4 122.2(4) . . ?
O6 C28 C26 122.6(3) . . ?
N4 C28 C26 115.1(3) . . ?
N4 C29 C30 110.8(3) . . ?
N4 C29 C32 109.3(3) . . ?
C30 C29 C32 111.1(3) . . ?
O7 C30 O8 124.7(4) . . ?
O7 C30 C29 125.7(4) . . ?
O8 C30 C29 109.7(4) . . ?
C33 C32 C29 112.9(3) . . ?
C38 C33 C34 118.5(4) . . ?
C38 C33 C32 121.3(4) . . ?
C34 C33 C32 120.1(4) . . ?
C35 C34 C33 120.1(5) . . ?
C36 C35 C34 120.6(5) . . ?
C35 C36 C37 119.5(4) . . ?
C36 C37 C38 120.2(5) . . ?
C33 C38 C37 120.9(5) . . ?
C43 Fe2 C42 41.3(2) . . ?
C43 Fe2 C48 107.2(2) . . ?
C42 Fe2 C48 121.0(2) . . ?
C43 Fe2 C49 122.3(2) . . ?
C42 Fe2 C49 157.8(2) . . ?
C48 Fe2 C49 41.1(2) . . ?
C43 Fe2 C44 41.2(2) . . ?
C42 Fe2 C44 69.1(2) . . ?
C48 Fe2 C44 124.8(2) . . ?
C49 Fe2 C44 108.4(2) . . ?
C43 Fe2 C47 123.5(2) . . ?
C42 Fe2 C47 106.5(2) . . ?
C48 Fe2 C47 40.5(2) . . ?
C49 Fe2 C47 68.3(2) . . ?
C44 Fe2 C47 161.1(2) . . ?
C43 Fe2 C41 69.2(2) . . ?
C42 Fe2 C41 40.7(2) . . ?
C48 Fe2 C41 156.1(2) . . ?
C49 Fe2 C41 160.7(2) . . ?
C44 Fe2 C41 68.9(2) . . ?
C47 Fe2 C41 120.5(2) . . ?
C43 Fe2 C45 158.7(2) . . ?
C42 Fe2 C45 158.9(2) . . ?
C48 Fe2 C45 69.1(2) . . ?
C49 Fe2 C45 41.14(15) . . ?
C44 Fe2 C45 122.6(2) . . ?
C47 Fe2 C45 68.1(2) . . ?
C41 Fe2 C45 123.0(2) . . ?
C43 Fe2 C40 68.7(2) . . ?
C42 Fe2 C40 68.1(2) . . ?
C48 Fe2 C40 162.2(2) . . ?
C49 Fe2 C40 125.3(2) . . ?
C44 Fe2 C40 40.8(2) . . ?
C47 Fe2 C40 156.3(2) . . ?
C41 Fe2 C40 40.4(2) . . ?
C45 Fe2 C40 108.1(2) . . ?
C43 Fe2 C46 159.7(2) . . ?
C42 Fe2 C46 122.5(2) . . ?
C48 Fe2 C46 68.6(2) . . ?
C49 Fe2 C46 68.5(2) . . ?
C44 Fe2 C46 157.4(2) . . ?
C47 Fe2 C46 40.5(2) . . ?
C41 Fe2 C46 106.2(2) . . ?
C45 Fe2 C46 40.2(2) . . ?
C40 Fe2 C46 121.4(2) . . ?
C55 O11 C56 113.1(5) . . ?
C69 O16 C70 116.3(3) . . ?
C41 C40 C44 108.9(4) . . ?
C41 C40 Fe2 69.5(3) . . ?
C44 C40 Fe2 69.2(2) . . ?
C40 C41 C42 107.8(4) . . ?
C40 C41 Fe2 70.1(3) . . ?
C42 C41 Fe2 69.2(2) . . ?
C41 C42 C43 108.2(4) . . ?
C41 C42 Fe2 70.0(3) . . ?
C43 C42 Fe2 68.9(3) . . ?
C44 C43 C42 107.8(4) . . ?
C44 C43 C64 128.6(4) . . ?
C42 C43 C64 123.5(4) . . ?
C44 C43 Fe2 70.1(2) . . ?
C42 C43 Fe2 69.7(3) . . ?
C64 C43 Fe2 122.9(3) . . ?
C40 C44 C43 107.2(4) . . ?
C40 C44 Fe2 70.0(3) . . ?
C43 C44 Fe2 68.8(2) . . ?
C46 C45 C49 107.8(4) . . ?
C46 C45 Fe2 70.1(3) . . ?
C49 C45 Fe2 69.0(2) . . ?
C45 C46 C47 108.0(4) . . ?
C45 C46 Fe2 69.7(2) . . ?
C47 C46 Fe2 69.2(3) . . ?
C48 C47 C46 109.1(4) . . ?
C48 C47 Fe2 69.6(2) . . ?
C46 C47 Fe2 70.3(3) . . ?
C47 C48 C49 107.3(4) . . ?
C47 C48 Fe2 69.8(2) . . ?
C49 C48 Fe2 69.4(2) . . ?
C48 C49 C45 107.8(4) . . ?
C48 C49 C50 129.4(4) . . ?
C45 C49 C50 122.7(4) . . ?
C48 C49 Fe2 69.4(2) . . ?
C45 C49 Fe2 69.9(2) . . ?
C50 C49 Fe2 123.1(3) . . ?
O9 C50 N5 122.4(4) . . ?
O9 C50 C49 121.0(4) . . ?
N5 C50 C49 116.6(4) . . ?
N5 C51 C53 112.1(3) . . ?
N5 C51 C52 110.7(4) . . ?
C53 C51 C52 110.2(3) . . ?
O10 C53 N6 123.1(4) . . ?
O10 C53 C51 122.8(4) . . ?
N6 C53 C51 114.1(4) . . ?
N6 C54 C55 107.5(3) . . ?
N6 C54 C57 108.6(4) . . ?
C55 C54 C57 108.9(4) . . ?
O12 C55 O11 126.0(5) . . ?
O12 C55 C54 122.5(5) . . ?
O11 C55 C54 111.5(5) . . ?
C58 C57 C54 114.1(4) . . ?
C63 C58 C59 116.8(5) . . ?
C63 C58 C57 121.8(5) . . ?
C59 C58 C57 121.4(5) . . ?
C60 C59 C58 121.2(5) . . ?
C61 C60 C59 120.3(5) . . ?
C60 C61 C62 121.1(5) . . ?
C61 C62 C63 118.1(5) . . ?
C58 C63 C62 122.4(5) . . ?
O13 C64 N7 121.5(4) . . ?
O13 C64 C43 120.8(4) . . ?
N7 C64 C43 117.7(4) . . ?
N7 C65 C66 110.2(4) . . ?
N7 C65 C67 110.5(3) . . ?
C66 C65 C67 110.4(4) . . ?
O14 C67 N8 123.4(4) . . ?
O14 C67 C65 123.0(4) . . ?
N8 C67 C65 113.5(4) . . ?
N8 C68 C69 111.4(4) . . ?
N8 C68 C71 110.6(3) . . ?
C69 C68 C71 109.2(4) . . ?
O15 C69 O16 123.9(4) . . ?
O15 C69 C68 125.8(4) . . ?
O16 C69 C68 110.3(3) . . ?
C72 C71 C68 115.3(4) . . ?
C73 C72 C77 118.8(5) . . ?
C73 C72 C71 120.1(4) . . ?
C77 C72 C71 121.2(5) . . ?
C72 C73 C74 120.9(5) . . ?
C75 C74 C73 118.8(6) . . ?
C76 C75 C74 121.6(5) . . ?
C75 C76 C77 120.2(6) . . ?
C72 C77 C76 119.6(6) . . ?
Cl2 C80 Cl1 108.5(4) . . ?
Cl2 C80 Cl3 110.2(5) . . ?
Cl1 C80 Cl3 106.3(4) . . ?
Cl3X C80X Cl2X 110.6(10) . . ?
Cl3X C80X Cl1X 121.3(11) . . ?
Cl2X C80X Cl1X 114.8(8) . . ?
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 C3 2.024(4) . ?
Fe1 C7 2.025(4) . ?
Fe1 C2 2.029(4) . ?
Fe1 C8 2.038(4) . ?
Fe1 C6 2.038(4) . ?
Fe1 C4 2.040(4) . ?
Fe1 C9 2.045(4) . ?
Fe1 C1 2.049(4) . ?
Fe1 C10 2.052(4) . ?
Fe1 C5 2.055(4) . ?
O1 C11 1.242(5) . ?
O2 C14 1.240(5) . ?
O3 C16 1.186(5) . ?
O4 C16 1.328(5) . ?
O4 C17 1.443(6) . ?
O5 C25 1.238(5) . ?
O6 C28 1.230(5) . ?
O7 C30 1.185(5) . ?
O8 C30 1.335(5) . ?
O8 C31 1.457(6) . ?
N1 C11 1.351(5) . ?
N1 C12 1.444(5) . ?
N2 C14 1.331(5) . ?
N2 C15 1.461(5) . ?
N3 C25 1.341(5) . ?
N3 C26 1.440(5) . ?
N4 C28 1.334(5) . ?
N4 C29 1.443(5) . ?
N5 C50 1.353(5) . ?
N5 C51 1.435(5) . ?
N6 C53 1.335(6) . ?
N6 C54 1.443(5) . ?
N7 C64 1.341(6) . ?
N7 C65 1.454(5) . ?
N8 C67 1.333(5) . ?
N8 C68 1.444(5) . ?
C1 C2 1.420(6) . ?
C1 C5 1.425(6) . ?
C2 C3 1.427(6) . ?
C3 C4 1.428(6) . ?
C3 C25 1.477(5) . ?
C4 C5 1.411(6) . ?
C6 C10 1.416(6) . ?
C6 C7 1.434(6) . ?
C7 C8 1.427(6) . ?
C7 C11 1.464(6) . ?
C8 C9 1.418(6) . ?
C9 C10 1.416(6) . ?
C12 C13 1.504(6) . ?
C12 C14 1.524(5) . ?
C15 C16 1.526(6) . ?
C15 C18 1.528(6) . ?
C18 C19 1.513(6) . ?
C19 C20 1.375(7) . ?
C19 C24 1.403(7) . ?
C20 C21 1.382(8) . ?
C21 C22 1.374(10) . ?
C22 C23 1.366(10) . ?
C23 C24 1.389(8) . ?
C26 C27 1.529(6) . ?
C26 C28 1.531(5) . ?
C29 C30 1.517(6) . ?
C29 C32 1.540(6) . ?
C32 C33 1.506(6) . ?
C33 C38 1.376(6) . ?
C33 C34 1.393(6) . ?
C34 C35 1.385(7) . ?
C35 C36 1.371(8) . ?
C36 C37 1.373(8) . ?
C37 C38 1.383(7) . ?
Fe2 C43 2.021(4) . ?
Fe2 C42 2.032(5) . ?
Fe2 C48 2.036(4) . ?
Fe2 C49 2.036(4) . ?
Fe2 C44 2.039(4) . ?
Fe2 C47 2.039(4) . ?
Fe2 C41 2.043(4) . ?
Fe2 C45 2.049(5) . ?
Fe2 C40 2.051(4) . ?
Fe2 C46 2.054(4) . ?
O9 C50 1.226(5) . ?
O10 C53 1.226(5) . ?
O11 C55 1.314(6) . ?
O11 C56 1.490(8) . ?
O12 C55 1.193(6) . ?
O13 C64 1.240(5) . ?
O14 C67 1.228(5) . ?
O15 C69 1.192(5) . ?
O16 C69 1.337(5) . ?
O16 C70 1.442(5) . ?
C40 C41 1.413(7) . ?
C40 C44 1.426(6) . ?
C41 C42 1.418(7) . ?
C42 C43 1.430(6) . ?
C43 C44 1.428(6) . ?
C43 C64 1.467(6) . ?
C45 C46 1.412(7) . ?
C45 C49 1.435(5) . ?
C46 C47 1.417(6) . ?
C47 C48 1.412(6) . ?
C48 C49 1.431(6) . ?
C49 C50 1.469(6) . ?
C51 C53 1.526(6) . ?
C51 C52 1.530(6) . ?
C54 C55 1.524(7) . ?
C54 C57 1.524(6) . ?
C57 C58 1.515(7) . ?
C58 C63 1.381(8) . ?
C58 C59 1.390(7) . ?
C59 C60 1.378(7) . ?
C60 C61 1.353(8) . ?
C61 C62 1.370(8) . ?
C62 C63 1.396(8) . ?
C65 C66 1.515(7) . ?
C65 C67 1.532(6) . ?
C68 C69 1.512(6) . ?
C68 C71 1.529(7) . ?
C71 C72 1.504(6) . ?
C72 C73 1.379(7) . ?
C72 C77 1.379(7) . ?
C73 C74 1.392(7) . ?
C74 C75 1.366(9) . ?
C75 C76 1.335(10) . ?
C76 C77 1.405(9) . ?
C80 Cl2 1.703(6) . ?
C80 Cl1 1.764(7) . ?
C80 Cl3 1.777(7) . ?
C80X Cl3X 1.69(2) . ?
C80X Cl2X 1.702(9) . ?
C80X Cl1X 1.709(9) . ?
