#------------------------------------------------------------------------------
#$Date: 2016-11-18 12:01:33 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/04/1520473.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_1520473
loop_
_publ_author_name
'Tizzard, Graham J.'
'Coles, Simon J.'
'Spencer, John'
_publ_section_title
;
 Ferrocene compound C41H40Cl2Fe2N6O4
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1276
_journal_year                    2010
_chemical_formula_moiety         '2(C20 H19 Fe N3 O2), C H2 Cl2'
_chemical_formula_sum            'C20.5 H20 Cl Fe N3 O2'
_chemical_formula_weight         431.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.475(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3738(4)
_cell_length_b                   24.5405(19)
_cell_length_c                   21.2954(16)
_cell_measurement_reflns_used    35554
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3820.8(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics
'OLEX2 (Dolomanov, Bourhis, Gildea, Howard & Puschmann, 2009)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 66.065
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_sigmaI/netI    0.1480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.2152
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+79.4278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                3669
_reflns_number_total             6530
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1276.cif
_cod_data_source_block           2010src0401
_cod_depositor_comments
;
Citation :
Tizzard, Graham J. and Coles, Simon J. and Spencer, John (2010) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1276)

More at:
http://ecrystals.chem.soton.ac.uk/1276/
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1520473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C11 C 0.3331(13) 0.5044(5) 0.6762(5) 0.024(3) Uani 1 1 d . . .
C12 C 0.3577(14) 0.4173(5) 0.6456(5) 0.026(3) Uani 1 1 d . . .
H12 H 0.3300 0.3910 0.6130 0.031 Uiso 1 1 calc R . .
C13 C 0.4825(14) 0.4367(5) 0.7459(5) 0.025(3) Uani 1 1 d . . .
C14 C 0.5707(15) 0.4184(4) 0.8060(5) 0.025(3) Uani 1 1 d . . .
H14 H 0.6080 0.3815 0.8115 0.030 Uiso 1 1 calc R . .
C15 C 0.6013(16) 0.4543(4) 0.8557(5) 0.028(3) Uani 1 1 d . . .
C16 C 0.5530(16) 0.5100(5) 0.8465(6) 0.031(3) Uani 1 1 d . . .
C17 C 0.4701(15) 0.5282(5) 0.7883(5) 0.027(3) Uani 1 1 d . . .
H17 H 0.4365 0.5655 0.7828 0.033 Uiso 1 1 calc R . .
C18 C 0.4350(14) 0.4915(4) 0.7369(5) 0.022(2) Uani 1 1 d . . .
C19 C 0.703(2) 0.3841(5) 0.9288(6) 0.053(4) Uani 1 1 d . . .
H19A H 0.5897 0.3636 0.9179 0.079 Uiso 1 1 calc R . .
H19B H 0.7468 0.3796 0.9740 0.079 Uiso 1 1 calc R . .
H19C H 0.7963 0.3705 0.9037 0.079 Uiso 1 1 calc R . .
C20 C 0.566(3) 0.5980(5) 0.8906(7) 0.073(5) Uani 1 1 d . . .
H20A H 0.6343 0.6111 0.8570 0.110 Uiso 1 1 calc R . .
H20B H 0.6096 0.6169 0.9302 0.110 Uiso 1 1 calc R . .
H20C H 0.4356 0.6052 0.8788 0.110 Uiso 1 1 calc R . .
C101 C 0.1660(13) 0.5757(4) 0.6097(5) 0.020(2) Uani 1 1 d . . .
C102 C 0.1210(14) 0.5501(5) 0.5509(5) 0.026(3) Uani 1 1 d . . .
H102 H 0.1579 0.5148 0.5395 0.031 Uiso 1 1 calc R . .
C103 C 0.0087(15) 0.5874(5) 0.5113(5) 0.027(3) Uani 1 1 d . . .
H103 H -0.0431 0.5810 0.4687 0.033 Uiso 1 1 calc R . .
C104 C -0.0116(13) 0.6351(4) 0.5460(5) 0.022(3) Uani 1 1 d . . .
H104 H -0.0795 0.6665 0.5313 0.027 Uiso 1 1 calc R . .
C105 C 0.0864(14) 0.6280(4) 0.6066(5) 0.023(2) Uani 1 1 d . . .
H105 H 0.0972 0.6541 0.6398 0.027 Uiso 1 1 calc R . .
C111 C -0.1897(15) 0.5187(5) 0.6567(6) 0.036(3) Uani 1 1 d . . .
H111 H -0.1106 0.4988 0.6873 0.044 Uiso 1 1 calc R . .
C112 C -0.2620(17) 0.5014(5) 0.5950(6) 0.036(3) Uani 1 1 d . . .
H112 H -0.2404 0.4669 0.5771 0.043 Uiso 1 1 calc R . .
C113 C -0.3694(16) 0.5425(5) 0.5646(6) 0.037(3) Uani 1 1 d . . .
H113 H -0.4312 0.5408 0.5226 0.045 Uiso 1 1 calc R . .
C114 C -0.3722(15) 0.5874(5) 0.6060(6) 0.034(3) Uani 1 1 d . . .
H114 H -0.4353 0.6209 0.5976 0.041 Uiso 1 1 calc R . .
C115 C -0.2608(15) 0.5721(5) 0.6632(5) 0.033(3) Uani 1 1 d . . .
H115 H -0.2375 0.5942 0.7000 0.039 Uiso 1 1 calc R . .
N11 N 0.2744(11) 0.5560(3) 0.6649(4) 0.024(2) Uani 1 1 d . . .
H11 H 0.3069 0.5800 0.6950 0.028 Uiso 1 1 calc R . .
N12 N 0.2957(13) 0.4681(3) 0.6307(4) 0.027(2) Uani 1 1 d . . .
N13 N 0.4505(13) 0.3983(4) 0.6982(5) 0.030(2) Uani 1 1 d . . .
O11 O 0.6705(11) 0.4402(3) 0.9154(4) 0.038(2) Uani 1 1 d . . .
O12 O 0.5944(12) 0.5411(3) 0.8989(4) 0.038(2) Uani 1 1 d . . .
Fe2 Fe -0.1712(2) 0.76647(7) 0.93037(8) 0.0294(4) Uani 1 1 d . . .
C21 C 0.0833(15) 0.7401(5) 0.7847(5) 0.026(3) Uani 1 1 d . . .
C22 C 0.1473(17) 0.6497(5) 0.7807(6) 0.033(3) Uani 1 1 d . . .
H22 H 0.1133 0.6138 0.7909 0.039 Uiso 1 1 calc R . .
C23 C 0.3356(15) 0.7065(4) 0.7355(5) 0.026(3) Uani 1 1 d . . .
C24 C 0.4905(15) 0.7132(5) 0.7034(5) 0.027(3) Uani 1 1 d . . .
H24 H 0.5544 0.6824 0.6906 0.032 Uiso 1 1 calc R . .
C25 C 0.5469(15) 0.7646(5) 0.6911(5) 0.027(3) Uani 1 1 d . . .
C26 C 0.4556(15) 0.8111(4) 0.7107(5) 0.027(3) Uani 1 1 d . . .
C27 C 0.3019(15) 0.8047(5) 0.7401(5) 0.028(3) Uani 1 1 d . . .
H27 H 0.2357 0.8358 0.7509 0.034 Uiso 1 1 calc R . .
C28 C 0.2414(14) 0.7514(4) 0.7545(5) 0.020(2) Uani 1 1 d . . .
C29 C 0.8028(17) 0.7327(5) 0.6425(6) 0.038(3) Uani 1 1 d . . .
H29A H 0.8391 0.7084 0.6784 0.057 Uiso 1 1 calc R . .
H29B H 0.9124 0.7468 0.6265 0.057 Uiso 1 1 calc R . .
H29C H 0.7281 0.7126 0.6088 0.057 Uiso 1 1 calc R . .
C30 C 0.4552(18) 0.9080(5) 0.7229(6) 0.041(3) Uani 1 1 d . . .
H30A H 0.3318 0.9139 0.7007 0.061 Uiso 1 1 calc R . .
H30B H 0.5323 0.9395 0.7164 0.061 Uiso 1 1 calc R . .
H30C H 0.4489 0.9033 0.7683 0.061 Uiso 1 1 calc R . .
C201 C -0.1749(15) 0.7760(4) 0.8355(5) 0.026(3) Uani 1 1 d . . .
C202 C -0.2783(16) 0.7301(5) 0.8483(5) 0.031(3) Uani 1 1 d . . .
H202 H -0.2560 0.6937 0.8362 0.038 Uiso 1 1 calc R . .
C203 C -0.4209(15) 0.7471(5) 0.8822(6) 0.034(3) Uani 1 1 d . . .
H203 H -0.5107 0.7242 0.8967 0.040 Uiso 1 1 calc R . .
C204 C -0.4069(15) 0.8040(5) 0.8909(5) 0.029(3) Uani 1 1 d . . .
H204 H -0.4849 0.8263 0.9122 0.035 Uiso 1 1 calc R . .
C205 C -0.2540(15) 0.8219(5) 0.8618(5) 0.024(3) Uani 1 1 d . . .
H205 H -0.2121 0.8584 0.8604 0.029 Uiso 1 1 calc R . .
C211 C 0.0963(19) 0.7566(8) 0.9629(6) 0.061(5) Uani 1 1 d . . .
H211 H 0.1933 0.7559 0.9376 0.073 Uiso 1 1 calc R . .
C212 C -0.003(3) 0.7122(8) 0.9801(7) 0.075(6) Uani 1 1 d . . .
H212 H 0.0176 0.6757 0.9683 0.090 Uiso 1 1 calc R . .
C213 C -0.133(2) 0.7278(7) 1.0162(7) 0.062(5) Uani 1 1 d . . .
H213 H -0.2180 0.7047 1.0330 0.075 Uiso 1 1 calc R . .
C214 C -0.1180(17) 0.7850(6) 1.0238(6) 0.046(4) Uani 1 1 d . . .
H214 H -0.1899 0.8075 1.0471 0.055 Uiso 1 1 calc R . .
C215 C 0.0261(17) 0.8021(6) 0.9898(6) 0.043(3) Uani 1 1 d . . .
H215 H 0.0670 0.8385 0.9862 0.052 Uiso 1 1 calc R . .
N21 N -0.0247(12) 0.7809(3) 0.8021(4) 0.023(2) Uani 1 1 d . . .
H21 H 0.0032 0.8141 0.7911 0.027 Uiso 1 1 calc R . .
N22 N 0.0413(12) 0.6890(4) 0.7991(4) 0.026(2) Uani 1 1 d . . .
N23 N 0.2921(13) 0.6530(4) 0.7505(4) 0.028(2) Uani 1 1 d . . .
O21 O 0.6988(10) 0.7773(3) 0.6627(4) 0.0305(19) Uani 1 1 d . . .
O22 O 0.5320(10) 0.8600(3) 0.6985(4) 0.034(2) Uani 1 1 d . . .
Fe1 Fe -0.1106(2) 0.57037(6) 0.58985(8) 0.0241(4) Uani 1 1 d . . .
C1S C 0.266(2) 0.9889(6) 0.5391(7) 0.066(5) Uani 1 1 d . . .
H1S1 H 0.1363 0.9957 0.5441 0.079 Uiso 1 1 calc R . .
H1S2 H 0.2814 0.9952 0.4942 0.079 Uiso 1 1 calc R . .
Cl1S Cl 0.3219(7) 0.9214(2) 0.5594(2) 0.0859(15) Uani 1 1 d . . .
Cl2S Cl 0.4105(7) 1.0352(2) 0.5889(2) 0.0880(15) Uani 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'
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
N12 C11 N11 118.1(10) . .
N12 C11 C18 123.1(10) . .
N11 C11 C18 118.8(10) . .
N13 C12 N12 130.3(10) . .
N13 C12 H12 114.8 . .
N12 C12 H12 114.8 . .
N13 C13 C18 122.7(10) . .
N13 C13 C14 117.3(10) . .
C18 C13 C14 120.0(10) . .
C15 C14 C13 120.0(10) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O11 C15 C14 124.5(10) . .
O11 C15 C16 115.5(10) . .
C14 C15 C16 119.9(10) . .
O12 C16 C17 125.6(10) . .
O12 C16 C15 113.9(10) . .
C17 C16 C15 120.5(11) . .
C16 C17 C18 120.2(10) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 119.3(10) . .
C13 C18 C11 115.1(10) . .
C17 C18 C11 125.2(10) . .
O11 C19 H19A 109.5 . .
O11 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O11 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O12 C20 H20A 109.5 . .
O12 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O12 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C102 C101 C105 108.4(10) . .
C102 C101 N11 129.0(10) . .
C105 C101 N11 122.5(10) . .
C102 C101 Fe1 70.8(6) . .
C105 C101 Fe1 69.4(6) . .
N11 C101 Fe1 126.3(7) . .
C101 C102 C103 106.9(10) . .
C101 C102 Fe1 69.1(6) . .
C103 C102 Fe1 68.7(6) . .
C101 C102 H102 126.5 . .
C103 C102 H102 126.5 . .
Fe1 C102 H102 127.2 . .
C104 C103 C102 108.4(10) . .
C104 C103 Fe1 69.5(6) . .
C102 C103 Fe1 70.3(6) . .
C104 C103 H103 125.8 . .
C102 C103 H103 125.8 . .
Fe1 C103 H103 126.0 . .
C103 C104 C105 107.7(9) . .
C103 C104 Fe1 70.1(6) . .
C105 C104 Fe1 69.7(6) . .
C103 C104 H104 126.1 . .
C105 C104 H104 126.1 . .
Fe1 C104 H104 125.6 . .
C104 C105 C101 108.5(10) . .
C104 C105 Fe1 69.7(6) . .
C101 C105 Fe1 69.9(6) . .
C104 C105 H105 125.7 . .
C101 C105 H105 125.7 . .
Fe1 C105 H105 126.2 . .
C112 C111 C115 105.5(11) . .
C112 C111 Fe1 69.4(7) . .
C115 C111 Fe1 68.9(6) . .
C112 C111 H111 127.2 . .
C115 C111 H111 127.2 . .
Fe1 C111 H111 126.1 . .
C113 C112 C111 109.7(11) . .
C113 C112 Fe1 69.8(7) . .
C111 C112 Fe1 70.0(7) . .
C113 C112 H112 125.2 . .
C111 C112 H112 125.2 . .
Fe1 C112 H112 126.6 . .
C112 C113 C114 109.2(12) . .
C112 C113 Fe1 70.3(7) . .
C114 C113 Fe1 70.3(7) . .
C112 C113 H113 125.4 . .
C114 C113 H113 125.4 . .
Fe1 C113 H113 125.6 . .
C113 C114 C115 105.9(11) . .
C113 C114 Fe1 69.2(7) . .
C115 C114 Fe1 68.9(6) . .
C113 C114 H114 127.0 . .
C115 C114 H114 127.0 . .
Fe1 C114 H114 126.4 . .
C111 C115 C114 109.7(11) . .
C111 C115 Fe1 70.2(7) . .
C114 C115 Fe1 70.1(6) . .
C111 C115 H115 125.2 . .
C114 C115 H115 125.2 . .
Fe1 C115 H115 126.1 . .
C11 N11 C101 127.0(9) . .
C11 N11 H11 116.5 . .
C101 N11 H11 116.5 . .
C11 N12 C12 114.7(9) . .
C12 N13 C13 113.8(10) . .
C15 O11 C19 118.0(9) . .
C16 O12 C20 116.0(10) . .
C215 Fe2 C211 40.4(6) . .
C215 Fe2 C212 67.1(7) . .
C211 Fe2 C212 40.1(7) . .
C215 Fe2 C214 41.4(5) . .
C211 Fe2 C214 68.6(5) . .
C212 Fe2 C214 66.8(6) . .
C215 Fe2 C202 155.1(5) . .
C211 Fe2 C202 119.7(6) . .
C212 Fe2 C202 107.8(6) . .
C214 Fe2 C202 161.3(6) . .
C215 Fe2 C205 106.7(5) . .
C211 Fe2 C205 121.1(6) . .
C212 Fe2 C205 157.5(7) . .
C214 Fe2 C205 123.8(5) . .
C202 Fe2 C205 68.2(5) . .
C215 Fe2 C201 119.6(5) . .
C211 Fe2 C201 103.9(5) . .
C212 Fe2 C201 121.7(6) . .
C214 Fe2 C201 157.8(6) . .
C202 Fe2 C201 40.6(4) . .
C205 Fe2 C201 40.8(4) . .
C215 Fe2 C203 162.2(5) . .
C211 Fe2 C203 157.0(6) . .
C212 Fe2 C203 124.1(7) . .
C214 Fe2 C203 126.2(5) . .
C202 Fe2 C203 40.6(5) . .
C205 Fe2 C203 68.2(5) . .
C201 Fe2 C203 68.5(5) . .
C215 Fe2 C213 68.5(6) . .
C211 Fe2 C213 67.9(6) . .
C212 Fe2 C213 39.0(6) . .
C214 Fe2 C213 40.6(6) . .
C202 Fe2 C213 123.9(6) . .
C205 Fe2 C213 161.2(6) . .
C201 Fe2 C213 157.6(6) . .
C203 Fe2 C213 110.5(6) . .
C215 Fe2 C204 124.8(5) . .
C211 Fe2 C204 159.1(7) . .
C212 Fe2 C204 160.2(7) . .
C214 Fe2 C204 110.3(5) . .
C202 Fe2 C204 68.3(5) . .
C205 Fe2 C204 40.9(4) . .
C201 Fe2 C204 68.8(5) . .
C203 Fe2 C204 40.3(4) . .
C213 Fe2 C204 125.9(6) . .
N22 C21 N21 117.8(10) . .
N22 C21 C28 120.7(10) . .
N21 C21 C28 121.4(10) . .
N23 C22 N22 130.0(11) . .
N23 C22 H22 115.0 . .
N22 C22 H22 115.0 . .
C28 C23 N23 122.6(10) . .
C28 C23 C24 120.8(10) . .
N23 C23 C24 116.4(10) . .
C25 C24 C23 119.2(10) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 O21 125.5(10) . .
C24 C25 C26 121.3(11) . .
O21 C25 C26 113.1(10) . .
O22 C26 C27 124.9(10) . .
O22 C26 C25 115.3(10) . .
C27 C26 C25 119.8(11) . .
C26 C27 C28 120.0(10) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C23 C28 C21 116.5(10) . .
C23 C28 C27 118.8(10) . .
C21 C28 C27 124.6(10) . .
O21 C29 H29A 109.5 . .
O21 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O21 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O22 C30 H30A 109.5 . .
O22 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O22 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N21 C201 C202 130.7(10) . .
N21 C201 C205 121.9(10) . .
C202 C201 C205 107.4(10) . .
N21 C201 Fe2 127.4(8) . .
C202 C201 Fe2 69.7(7) . .
C205 C201 Fe2 69.6(6) . .
C201 C202 C203 108.6(11) . .
C201 C202 Fe2 69.8(6) . .
C203 C202 Fe2 70.3(7) . .
C201 C202 H202 125.7 . .
C203 C202 H202 125.7 . .
Fe2 C202 H202 125.9 . .
C204 C203 C202 108.2(10) . .
C204 C203 Fe2 70.0(7) . .
C202 C203 Fe2 69.1(6) . .
C204 C203 H203 125.9 . .
C202 C203 H203 125.9 . .
Fe2 C203 H203 126.6 . .
C203 C204 C205 107.3(10) . .
C203 C204 Fe2 69.7(7) . .
C205 C204 Fe2 68.9(6) . .
C203 C204 H204 126.4 . .
C205 C204 H204 126.4 . .
Fe2 C204 H204 126.7 . .
C201 C205 C204 108.5(10) . .
C201 C205 Fe2 69.6(6) . .
C204 C205 Fe2 70.3(6) . .
C201 C205 H205 125.7 . .
C204 C205 H205 125.7 . .
Fe2 C205 H205 126.0 . .
C215 C211 C212 106.5(13) . .
C215 C211 Fe2 69.1(8) . .
C212 C211 Fe2 70.1(9) . .
C215 C211 H211 126.7 . .
C212 C211 H211 126.7 . .
Fe2 C211 H211 125.6 . .
C213 C212 C211 111.4(17) . .
C213 C212 Fe2 71.4(9) . .
C211 C212 Fe2 69.7(9) . .
C213 C212 H212 124.3 . .
C211 C212 H212 124.3 . .
Fe2 C212 H212 126.2 . .
C212 C213 C214 107.0(15) . .
C212 C213 Fe2 69.6(8) . .
C214 C213 Fe2 69.1(8) . .
C212 C213 H213 126.5 . .
C214 C213 H213 126.5 . .
Fe2 C213 H213 126.4 . .
C213 C214 C215 106.7(12) . .
C213 C214 Fe2 70.3(8) . .
C215 C214 Fe2 68.2(7) . .
C213 C214 H214 126.7 . .
C215 C214 H214 126.7 . .
Fe2 C214 H214 126.3 . .
C211 C215 C214 108.4(14) . .
C211 C215 Fe2 70.5(8) . .
C214 C215 Fe2 70.4(7) . .
C211 C215 H215 125.8 . .
C214 C215 H215 125.8 . .
Fe2 C215 H215 124.9 . .
C21 N21 C201 127.4(9) . .
C21 N21 H21 116.3 . .
C201 N21 H21 116.3 . .
C22 N22 C21 116.7(10) . .
C22 N23 C23 113.1(10) . .
C25 O21 C29 117.2(9) . .
C26 O22 C30 117.4(9) . .
C104 Fe1 C105 40.6(4) . .
C104 Fe1 C115 127.1(5) . .
C105 Fe1 C115 107.5(5) . .
C104 Fe1 C101 68.5(4) . .
C105 Fe1 C101 40.6(4) . .
C115 Fe1 C101 118.1(5) . .
C104 Fe1 C113 121.6(5) . .
C105 Fe1 C113 155.3(5) . .
C115 Fe1 C113 67.8(5) . .
C101 Fe1 C113 163.5(5) . .
C104 Fe1 C103 40.4(4) . .
C105 Fe1 C103 67.9(4) . .
C115 Fe1 C103 165.3(5) . .
C101 Fe1 C103 68.2(4) . .
C113 Fe1 C103 110.1(5) . .
C104 Fe1 C112 155.3(5) . .
C105 Fe1 C112 162.9(5) . .
C115 Fe1 C112 67.6(5) . .
C101 Fe1 C112 125.7(5) . .
C113 Fe1 C112 39.9(5) . .
C103 Fe1 C112 120.9(5) . .
C104 Fe1 C114 108.8(4) . .
C105 Fe1 C114 119.9(5) . .
C115 Fe1 C114 41.0(5) . .
C101 Fe1 C114 153.4(5) . .
C113 Fe1 C114 40.5(5) . .
C103 Fe1 C114 127.9(5) . .
C112 Fe1 C114 68.0(5) . .
C104 Fe1 C111 163.4(5) . .
C105 Fe1 C111 125.0(5) . .
C115 Fe1 C111 40.9(5) . .
C101 Fe1 C111 105.3(4) . .
C113 Fe1 C111 68.4(5) . .
C103 Fe1 C111 153.2(5) . .
C112 Fe1 C111 40.6(5) . .
C114 Fe1 C111 69.5(5) . .
C104 Fe1 C102 68.6(4) . .
C105 Fe1 C102 68.0(4) . .
C115 Fe1 C102 151.8(5) . .
C101 Fe1 C102 40.1(4) . .
C113 Fe1 C102 127.8(5) . .
C103 Fe1 C102 41.1(4) . .
C112 Fe1 C102 108.1(5) . .
C114 Fe1 C102 165.6(5) . .
C111 Fe1 C102 117.2(5) . .
Cl1S C1S Cl2S 110.4(8) . .
Cl1S C1S H1S1 109.6 . .
Cl2S C1S H1S1 109.6 . .
Cl1S C1S H1S2 109.6 . .
Cl2S C1S H1S2 109.6 . .
H1S1 C1S H1S2 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 N12 1.318(14) .
C11 N11 1.351(13) .
C11 C18 1.443(15) .
C12 N13 1.319(14) .
C12 N12 1.353(14) .
C12 H12 0.9500 .
C13 N13 1.381(14) .
C13 C18 1.399(14) .
C13 C14 1.430(15) .
C14 C15 1.371(15) .
C14 H14 0.9500 .
C15 O11 1.352(13) .
C15 C16 1.420(15) .
C16 O12 1.353(13) .
C16 C17 1.384(16) .
C17 C18 1.415(15) .
C17 H17 0.9500 .
C19 O11 1.421(14) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O12 1.419(14) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C101 C102 1.402(15) .
C101 C105 1.410(14) .
C101 N11 1.417(13) .
C101 Fe1 2.033(10) .
C102 C103 1.434(15) .
C102 Fe1 2.054(10) .
C102 H102 0.9500 .
C103 C104 1.402(15) .
C103 Fe1 2.033(11) .
C103 H103 0.9500 .
C104 C105 1.404(14) .
C104 Fe1 2.026(10) .
C104 H104 0.9500 .
C105 Fe1 2.026(11) .
C105 H105 0.9500 .
C111 C112 1.417(17) .
C111 C115 1.426(17) .
C111 Fe1 2.048(12) .
C111 H111 0.9500 .
C112 C113 1.391(17) .
C112 Fe1 2.040(12) .
C112 H112 0.9500 .
C113 C114 1.412(17) .
C113 Fe1 2.033(12) .
C113 H113 0.9500 .
C114 C115 1.428(16) .
C114 Fe1 2.046(11) .
C114 H114 0.9500 .
C115 Fe1 2.030(11) .
C115 H115 0.9500 .
N11 H11 0.8800 .
Fe2 C215 2.000(12) .
Fe2 C211 2.018(14) .
Fe2 C212 2.023(15) .
Fe2 C214 2.029(12) .
Fe2 C202 2.029(11) .
Fe2 C205 2.030(11) .
Fe2 C201 2.030(11) .
Fe2 C203 2.044(11) .
Fe2 C213 2.045(14) .
Fe2 C204 2.049(12) .
C21 N22 1.337(14) .
C21 N21 1.359(14) .
C21 C28 1.430(15) .
C22 N23 1.318(15) .
C22 N22 1.333(14) .
C22 H22 0.9500 .
C23 C28 1.391(15) .
C23 N23 1.399(14) .
C23 C24 1.415(15) .
C24 C25 1.363(16) .
C24 H24 0.9500 .
C25 O21 1.377(13) .
C25 C26 1.414(15) .
C26 O22 1.366(13) .
C26 C27 1.373(15) .
C27 C28 1.430(15) .
C27 H27 0.9500 .
C29 O21 1.434(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O22 1.434(13) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C201 N21 1.397(13) .
C201 C202 1.408(15) .
C201 C205 1.417(15) .
C202 C203 1.414(16) .
C202 H202 0.9500 .
C203 C204 1.411(16) .
C203 H203 0.9500 .
C204 C205 1.424(15) .
C204 H204 0.9500 .
C205 H205 0.9500 .
C211 C215 1.39(2) .
C211 C212 1.39(2) .
C211 H211 0.9500 .
C212 C213 1.36(2) .
C212 H212 0.9500 .
C213 C214 1.41(2) .
C213 H213 0.9500 .
C214 C215 1.425(18) .
C214 H214 0.9500 .
C215 H215 0.9500 .
N21 H21 0.8800 .
C1S Cl1S 1.747(16) .
C1S Cl2S 1.805(15) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
