#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015069.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_7015069
loop_
_publ_author_name
'Ramakrishnan, Sethu'
'Suresh, Eringadothi'
'Riyasdeen, Anvarbatcha'
'Akbarsha, Mohamad Abdulkadhar'
'Palaniandavar, Mallayan'
_publ_section_title
;
 DNA binding, prominent DNA cleavage and efficient anticancer
 activities of tris(diimine)iron(II) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3524
_journal_page_last               3536
_journal_paper_doi               10.1039/c0dt00466a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C42 H36 Cl2 Fe N6 O9'
_chemical_formula_weight         895.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.291(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4375(14)
_cell_length_b                   17.831(2)
_cell_length_c                   17.8172(19)
_cell_measurement_temperature    100(2)
_cell_volume                     3887.8(7)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.1157
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17730
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.8708
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.1032
_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)+(0.0530P)²+14.3265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                4426
_reflns_number_total             6093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00466a.txt
_cod_data_source_block           mpsrmm
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3887.7(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015069
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_detail 'BRUKER SADABS'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26181(8) 0.47221(6) 0.21058(6) 0.0051(3) Uani 1 d . . .
Cl1 Cl 0.74510(17) 0.25217(12) 0.53434(12) 0.0214(5) Uani 1 d . . .
Cl2 Cl 0.81553(17) 0.71770(12) 0.09935(12) 0.0239(5) Uani 1 d . . .
N1 N 0.1506(5) 0.5004(3) 0.2836(3) 0.0115(15) Uani 1 d . . .
N2 N 0.1559(5) 0.3786(3) 0.1985(3) 0.0124(15) Uani 1 d . . .
N3 N 0.3747(5) 0.4358(4) 0.3077(3) 0.0124(15) Uani 1 d . . .
N4 N 0.3638(5) 0.5684(4) 0.2364(3) 0.0115(15) Uani 1 d . . .
N5 N 0.1813(5) 0.5181(3) 0.1068(3) 0.0094(14) Uani 1 d . . .
N6 N 0.3582(5) 0.4305(3) 0.1331(3) 0.0079(14) Uani 1 d . . .
O1 O 0.6692(5) 0.2285(3) 0.4680(3) 0.0378(18) Uani 1 d . . .
O2 O 0.7071(5) 0.3194(3) 0.5643(3) 0.0382(18) Uani 1 d . . .
O3 O 0.7554(5) 0.1953(3) 0.5918(3) 0.0301(15) Uani 1 d . . .
O4 O 0.8498(5) 0.2670(4) 0.5147(3) 0.0359(17) Uani 1 d . . .
O5 O 0.7164(6) 0.7070(4) 0.1273(4) 0.057(2) Uani 1 d . . .
O6 O 0.9036(6) 0.6771(4) 0.1449(3) 0.046(2) Uani 1 d . . .
O7 O 0.8028(5) 0.6909(3) 0.0221(3) 0.0286(15) Uani 1 d . . .
O8 O 0.8399(5) 0.7975(3) 0.1019(3) 0.0294(15) Uani 1 d . . .
O9 O 0.9544(7) 0.8546(5) 0.9994(4) 0.074(3) Uani 1 d . . .
C1 C 0.1516(6) 0.5605(4) 0.3271(4) 0.0125(18) Uani 1 d . . .
H1 H 0.2042 0.5972 0.3250 0.015 Uiso 1 calc R . .
C2 C 0.0776(6) 0.5711(5) 0.3753(4) 0.0185(19) Uani 1 d . . .
H2 H 0.0810 0.6142 0.4051 0.022 Uiso 1 calc R . .
C3 C -0.0010(6) 0.5179(5) 0.3795(4) 0.0180(19) Uani 1 d . . .
H3 H -0.0516 0.5252 0.4114 0.022 Uiso 1 calc R . .
C4 C -0.0044(6) 0.4522(4) 0.3350(4) 0.0118(18) Uani 1 d . . .
C5 C 0.0745(6) 0.4458(4) 0.2890(4) 0.0139(18) Uani 1 d . . .
C6 C -0.0838(7) 0.3937(5) 0.3359(4) 0.019(2) Uani 1 d . . .
C7 C -0.0802(6) 0.3303(4) 0.2922(4) 0.0161(19) Uani 1 d . . .
C8 C 0.0013(6) 0.3242(5) 0.2436(4) 0.0139(18) Uani 1 d . . .
C9 C 0.0764(6) 0.3805(5) 0.2421(4) 0.0147(19) Uani 1 d . . .
C10 C 0.0056(7) 0.2632(5) 0.1944(4) 0.019(2) Uani 1 d . . .
H10 H -0.0439 0.2240 0.1936 0.023 Uiso 1 calc R . .
C11 C 0.0817(6) 0.2607(5) 0.1477(4) 0.019(2) Uani 1 d . . .
H11 H 0.0834 0.2213 0.1138 0.023 Uiso 1 calc R . .
C12 C 0.1571(6) 0.3201(4) 0.1531(4) 0.0152(19) Uani 1 d . . .
H12 H 0.2109 0.3180 0.1230 0.018 Uiso 1 calc R . .
C13 C -0.1570(7) 0.2661(5) 0.2933(5) 0.022(2) Uani 1 d . . .
H13A H -0.1971 0.2728 0.3341 0.033 Uiso 1 calc R . .
H13B H -0.1163 0.2201 0.3008 0.033 Uiso 1 calc R . .
H13C H -0.2071 0.2640 0.2456 0.033 Uiso 1 calc R . .
C14 C -0.1732(7) 0.4070(5) 0.3826(5) 0.027(2) Uani 1 d . . .
H14A H -0.2087 0.4539 0.3681 0.041 Uiso 1 calc R . .
H14B H -0.1415 0.4083 0.4359 0.041 Uiso 1 calc R . .
H14C H -0.2257 0.3671 0.3735 0.041 Uiso 1 calc R . .
C15 C 0.3798(7) 0.3684(5) 0.3406(4) 0.019(2) Uani 1 d . . .
H15 H 0.3281 0.3325 0.3211 0.023 Uiso 1 calc R . .
C16 C 0.4592(7) 0.3498(5) 0.4029(4) 0.019(2) Uani 1 d . . .
H16 H 0.4608 0.3024 0.4248 0.023 Uiso 1 calc R . .
C17 C 0.5351(6) 0.4029(5) 0.4312(4) 0.0168(19) Uani 1 d . . .
H17 H 0.5895 0.3905 0.4723 0.020 Uiso 1 calc R . .
C18 C 0.5337(6) 0.4757(5) 0.4004(4) 0.0143(18) Uani 1 d . . .
C19 C 0.4516(6) 0.4888(4) 0.3376(4) 0.0111(18) Uani 1 d . . .
C20 C 0.6090(6) 0.5347(4) 0.4293(4) 0.0147(18) Uani 1 d . . .
C21 C 0.6003(7) 0.6029(5) 0.3936(4) 0.020(2) Uani 1 d . . .
C22 C 0.5197(6) 0.6164(4) 0.3262(4) 0.0141(18) Uani 1 d . . .
C23 C 0.4444(6) 0.5597(4) 0.2984(4) 0.0120(18) Uani 1 d . . .
C24 C 0.5107(6) 0.6831(4) 0.2850(5) 0.018(2) Uani 1 d . . .
H24 H 0.5583 0.7224 0.3013 0.022 Uiso 1 calc R . .
C25 C 0.4326(6) 0.6916(5) 0.2208(4) 0.0177(19) Uani 1 d . . .
H25 H 0.4284 0.7357 0.1925 0.021 Uiso 1 calc R . .
C26 C 0.3596(6) 0.6328(4) 0.1984(4) 0.0154(19) Uani 1 d . . .
H26 H 0.3059 0.6389 0.1553 0.018 Uiso 1 calc R . .
C27 C 0.6944(6) 0.5188(5) 0.4985(4) 0.019(2) Uani 1 d . . .
H27A H 0.7582 0.5486 0.4965 0.029 Uiso 1 calc R . .
H27B H 0.7136 0.4666 0.4993 0.029 Uiso 1 calc R . .
H27C H 0.6661 0.5311 0.5437 0.029 Uiso 1 calc R . .
C28 C 0.6762(7) 0.6674(5) 0.4231(5) 0.032(2) Uani 1 d . . .
H28A H 0.7139 0.6560 0.4737 0.048 Uiso 1 calc R . .
H28B H 0.6343 0.7124 0.4242 0.048 Uiso 1 calc R . .
H28C H 0.7285 0.6744 0.3900 0.048 Uiso 1 calc R . .
C29 C 0.0932(7) 0.5621(4) 0.0949(4) 0.0174(19) Uani 1 d . . .
H29 H 0.0590 0.5732 0.1359 0.021 Uiso 1 calc R . .
C30 C 0.0503(6) 0.5921(4) 0.0237(4) 0.0172(19) Uani 1 d . . .
H30 H -0.0096 0.6241 0.0177 0.021 Uiso 1 calc R . .
C31 C 0.0979(6) 0.5736(4) -0.0377(5) 0.0179(19) Uani 1 d . . .
H31 H 0.0690 0.5928 -0.0856 0.022 Uiso 1 calc R . .
C32 C 0.1905(6) 0.5257(4) -0.0292(4) 0.0148(18) Uani 1 d . . .
C33 C 0.2279(6) 0.5006(4) 0.0460(4) 0.0115(17) Uani 1 d . . .
C34 C 0.2458(6) 0.5042(4) -0.0901(4) 0.0164(19) Uani 1 d . . .
C35 C 0.3404(6) 0.4637(4) -0.0747(4) 0.0171(19) Uani 1 d . . .
C36 C 0.3807(6) 0.4358(4) 0.0009(4) 0.0133(18) Uani 1 d . . .
C37 C 0.3260(6) 0.4548(4) 0.0603(4) 0.0131(18) Uani 1 d . . .
C38 C 0.4735(7) 0.3902(5) 0.0189(5) 0.022(2) Uani 1 d . . .
H38 H 0.5129 0.3766 -0.0187 0.027 Uiso 1 calc R . .
C39 C 0.5059(6) 0.3656(4) 0.0931(5) 0.018(2) Uani 1 d . . .
H39 H 0.5668 0.3349 0.1059 0.022 Uiso 1 calc R . .
C40 C 0.4466(6) 0.3874(4) 0.1475(4) 0.0155(18) Uani 1 d . . .
H40 H 0.4697 0.3710 0.1973 0.019 Uiso 1 calc R . .
C41 C 0.1971(7) 0.5272(5) -0.1698(4) 0.025(2) Uani 1 d . . .
H41A H 0.2254 0.5753 -0.1806 0.037 Uiso 1 calc R . .
H41B H 0.1191 0.5301 -0.1748 0.037 Uiso 1 calc R . .
H41C H 0.2157 0.4908 -0.2052 0.037 Uiso 1 calc R . .
C42 C 0.4058(7) 0.4448(5) -0.1375(5) 0.028(2) Uani 1 d . . .
H42A H 0.3863 0.3956 -0.1571 0.042 Uiso 1 calc R . .
H42B H 0.4825 0.4463 -0.1168 0.042 Uiso 1 calc R . .
H42C H 0.3894 0.4808 -0.1780 0.042 Uiso 1 calc R . .
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
N5 Fe1 N2 91.6(2) . . ?
N5 Fe1 N6 78.4(2) . . ?
N2 Fe1 N6 94.1(2) . . ?
N5 Fe1 N1 100.7(2) . . ?
N2 Fe1 N1 77.6(2) . . ?
N6 Fe1 N1 171.7(2) . . ?
N5 Fe1 N3 167.2(2) . . ?
N2 Fe1 N3 98.7(2) . . ?
N6 Fe1 N3 93.1(2) . . ?
N1 Fe1 N3 89.0(2) . . ?
N5 Fe1 N4 92.7(2) . . ?
N2 Fe1 N4 172.9(2) . . ?
N6 Fe1 N4 92.2(2) . . ?
N1 Fe1 N4 96.0(2) . . ?
N3 Fe1 N4 77.8(2) . . ?
O2 Cl1 O3 108.8(4) . . ?
O2 Cl1 O4 108.2(4) . . ?
O3 Cl1 O4 109.6(4) . . ?
O2 Cl1 O1 110.0(4) . . ?
O3 Cl1 O1 110.0(4) . . ?
O4 Cl1 O1 110.2(4) . . ?
O5 Cl2 O6 110.9(5) . . ?
O5 Cl2 O7 109.6(4) . . ?
O6 Cl2 O7 108.4(4) . . ?
O5 Cl2 O8 108.0(4) . . ?
O6 Cl2 O8 110.0(4) . . ?
O7 Cl2 O8 110.0(4) . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Fe1 127.8(5) . . ?
C5 N1 Fe1 114.1(5) . . ?
C12 N2 C9 117.3(7) . . ?
C12 N2 Fe1 127.6(5) . . ?
C9 N2 Fe1 115.1(5) . . ?
C15 N3 C19 118.2(7) . . ?
C15 N3 Fe1 127.3(5) . . ?
C19 N3 Fe1 114.5(5) . . ?
C26 N4 C23 117.9(7) . . ?
C26 N4 Fe1 128.1(5) . . ?
C23 N4 Fe1 114.0(5) . . ?
C29 N5 C33 117.7(6) . . ?
C29 N5 Fe1 128.1(5) . . ?
C33 N5 Fe1 114.2(5) . . ?
C40 N6 C37 117.5(6) . . ?
C40 N6 Fe1 128.5(5) . . ?
C37 N6 Fe1 113.9(5) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.4(7) . . ?
C5 C4 C6 120.3(7) . . ?
C3 C4 C6 123.2(7) . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 C9 116.7(7) . . ?
C4 C5 C9 119.8(7) . . ?
C7 C6 C4 119.8(7) . . ?
C7 C6 C14 122.5(7) . . ?
C4 C6 C14 117.6(7) . . ?
C6 C7 C8 119.7(7) . . ?
C6 C7 C13 122.4(7) . . ?
C8 C7 C13 117.8(7) . . ?
C9 C8 C10 116.9(7) . . ?
C9 C8 C7 120.4(7) . . ?
C10 C8 C7 122.6(7) . . ?
N2 C9 C8 123.8(7) . . ?
N2 C9 C5 116.2(7) . . ?
C8 C9 C5 120.0(7) . . ?
C11 C10 C8 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C8 C10 H10 119.6 . . ?
C10 C11 C12 117.3(7) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N2 C12 C11 123.7(7) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 122.6(8) . . ?
N3 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 118.3(8) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 122.3(7) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 115.1(7) . . ?
C19 C18 C20 120.0(7) . . ?
C17 C18 C20 124.9(7) . . ?
N3 C19 C18 123.5(7) . . ?
N3 C19 C23 115.8(6) . . ?
C18 C19 C23 120.7(7) . . ?
C21 C20 C18 119.4(7) . . ?
C21 C20 C27 122.3(7) . . ?
C18 C20 C27 118.3(7) . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 C28 121.2(7) . . ?
C22 C21 C28 117.3(7) . . ?
C24 C22 C23 116.3(7) . . ?
C24 C22 C21 124.1(7) . . ?
C23 C22 C21 119.6(7) . . ?
N4 C23 C22 123.5(7) . . ?
N4 C23 C19 117.8(7) . . ?
C22 C23 C19 118.7(7) . . ?
C25 C24 C22 120.8(7) . . ?
C25 C24 H24 119.6 . . ?
C22 C24 H24 119.6 . . ?
C24 C25 C26 118.8(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N4 C26 C25 122.6(7) . . ?
N4 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 122.7(7) . . ?
N5 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C31 C30 C29 119.0(7) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 121.1(7) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 114.5(7) . . ?
C33 C32 C34 120.8(7) . . ?
C31 C32 C34 124.7(7) . . ?
N5 C33 C32 124.9(7) . . ?
N5 C33 C37 117.1(7) . . ?
C32 C33 C37 117.9(7) . . ?
C35 C34 C32 120.1(7) . . ?
C35 C34 C41 121.5(7) . . ?
C32 C34 C41 118.4(7) . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 C42 121.3(7) . . ?
C36 C35 C42 117.8(7) . . ?
C37 C36 C38 117.4(7) . . ?
C37 C36 C35 119.3(7) . . ?
C38 C36 C35 123.3(7) . . ?
N6 C37 C36 123.0(7) . . ?
N6 C37 C33 116.2(7) . . ?
C36 C37 C33 120.8(7) . . ?
C39 C38 C36 119.4(7) . . ?
C39 C38 H38 120.3 . . ?
C36 C38 H38 120.3 . . ?
C40 C39 C38 118.9(8) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
N6 C40 C39 123.8(7) . . ?
N6 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42A 109.5 . . ?
C35 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C35 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 N5 2.104(6) . ?
Fe1 N2 2.113(6) . ?
Fe1 N6 2.119(6) . ?
Fe1 N1 2.121(6) . ?
Fe1 N3 2.126(6) . ?
Fe1 N4 2.134(6) . ?
Cl1 O2 1.427(6) . ?
Cl1 O3 1.430(6) . ?
Cl1 O4 1.432(6) . ?
Cl1 O1 1.438(6) . ?
Cl2 O5 1.423(6) . ?
Cl2 O6 1.437(6) . ?
Cl2 O7 1.438(6) . ?
Cl2 O8 1.454(6) . ?
N1 C1 1.322(9) . ?
N1 C5 1.372(9) . ?
N2 C12 1.323(9) . ?
N2 C9 1.362(9) . ?
N3 C15 1.333(10) . ?
N3 C19 1.382(9) . ?
N4 C26 1.328(9) . ?
N4 C23 1.361(9) . ?
N5 C29 1.333(9) . ?
N5 C33 1.353(9) . ?
N6 C40 1.328(9) . ?
N6 C37 1.359(9) . ?
C1 C2 1.380(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(10) . ?
C4 C6 1.438(11) . ?
C5 C9 1.435(10) . ?
C6 C7 1.378(11) . ?
C6 C14 1.522(10) . ?
C7 C8 1.451(10) . ?
C7 C13 1.494(10) . ?
C8 C9 1.374(11) . ?
C8 C10 1.404(11) . ?
C10 C11 1.368(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.407(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.387(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(10) . ?
C18 C20 1.441(11) . ?
C19 C23 1.439(10) . ?
C20 C21 1.367(11) . ?
C20 C27 1.504(10) . ?
C21 C22 1.440(10) . ?
C21 C28 1.520(11) . ?
C22 C24 1.392(11) . ?
C22 C23 1.407(10) . ?
C24 C25 1.371(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.393(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.420(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.411(10) . ?
C32 C34 1.436(10) . ?
C33 C37 1.452(10) . ?
C34 C35 1.367(11) . ?
C34 C41 1.498(11) . ?
C35 C36 1.439(11) . ?
C35 C42 1.533(10) . ?
C36 C37 1.398(10) . ?
C36 C38 1.401(11) . ?
C38 C39 1.382(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.375(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
