#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/00/7110069.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_7110069
loop_
_publ_author_name
'Jasmine M. Cross'
'Rebecca V. Fennessy'
'Lindsay P. Harding'
'Craig R. Rice'
'Michaele J. Hardie'
'Christopher Slater'
_publ_section_title
;
 Self-assembly of a heteroleptic one-dimensional chain comprising
 different dinuclear meso-helicates in the solid-state
;
_journal_name_full               Chem.Commun.
_journal_page_first              11290
_journal_paper_doi               10.1039/c3cc46722h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C100 H80 Fe2 N12 O6 S4, 4(Cl O4), 4(C H Cl3), 2(C2 H3 N)'
_chemical_formula_sum            'C108 H90 Cl16 Fe2 N14 O22 S4'
_chemical_formula_weight         2743.08
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-06 # Formatted by publCIF
;
_cell_angle_alpha                104.0930(10)
_cell_angle_beta                 96.2950(10)
_cell_angle_gamma                110.1670(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7211(6)
_cell_length_b                   13.4503(8)
_cell_length_c                   21.2922(12)
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.76
_cell_volume                     2986.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55213
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         14883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+2.8371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                8603
_reflns_number_total             14883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46722h.txt
_cod_data_source_block           mo_becky_lcrownfe_0m
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7110069
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
C50 C 0.6561(3) 0.3260(3) -0.16094(18) 0.0244(8) Uani 1 1 d .
Fe1 Fe 0.50862(4) 0.74824(4) 0.30576(2) 0.01834(12) Uani 1 1 d .
S1 S 0.75374(9) 0.79009(8) 0.16226(5) 0.0310(2) Uani 1 1 d .
S2 S 0.21566(9) 0.47202(8) 0.14864(5) 0.0346(3) Uani 1 1 d .
Cl1 Cl 0.31810(9) 0.61901(8) 0.55237(5) 0.0315(2) Uani 1 1 d .
Cl2 Cl 0.98017(9) 0.16639(8) 0.17614(5) 0.0359(2) Uani 1 1 d .
Cl3 Cl 0.92631(16) 0.64311(15) 0.30110(11) 0.1035(7) Uani 1 1 d .
Cl4 Cl 0.90517(15) 0.41488(14) 0.26937(7) 0.0753(4) Uani 1 1 d .
Cl5 Cl 1.03321(12) 0.56713(11) 0.39901(7) 0.0590(4) Uani 1 1 d .
Cl6 Cl 0.90286(16) 0.13643(16) 0.76898(12) 0.1089(8) Uani 1 1 d .
Cl7 Cl 0.74667(13) -0.09458(13) 0.70296(9) 0.0745(4) Uani 1 1 d .
Cl8 Cl 0.97816(13) 0.00780(16) 0.66735(7) 0.0813(5) Uani 1 1 d .
N1 N 0.4209(3) 0.8257(2) 0.36097(15) 0.0246(7) Uani 1 1 d .
N2 N 0.5841(3) 0.8933(2) 0.29777(14) 0.0218(6) Uani 1 1 d .
N3 N 0.6218(3) 0.7208(2) 0.24313(14) 0.0204(6) Uani 1 1 d .
N4 N 0.6286(3) 0.7741(2) 0.38605(14) 0.0209(6) Uani 1 1 d .
N5 N 0.4314(3) 0.6132(2) 0.32511(14) 0.0196(6) Uani 1 1 d .
N6 N 0.3682(3) 0.6639(2) 0.22395(14) 0.0198(6) Uani 1 1 d .
N7 N 0.9011(4) 0.1251(3) 0.4516(2) 0.0481(10) Uani 1 1 d .
O1 O 0.5986(2) 0.30492(18) 0.04920(12) 0.0233(5) Uani 1 1 d .
O2 O 0.8380(2) 0.4598(2) 0.05038(14) 0.0359(7) Uani 1 1 d .
O3 O 0.8307(3) 0.6601(2) 0.03643(15) 0.0403(7) Uani 1 1 d .
O4 O 0.2643(3) 0.6485(2) 0.60767(14) 0.0400(7) Uani 1 1 d .
O5 O 0.4474(3) 0.6859(3) 0.56893(19) 0.0690(11) Uani 1 1 d .
O6 O 0.3042(4) 0.5068(3) 0.5397(2) 0.0742(12) Uani 1 1 d .
O7 O 0.2612(4) 0.6362(4) 0.49661(19) 0.0854(14) Uani 1 1 d .
O8 O 1.0165(3) 0.1994(3) 0.24715(14) 0.0494(8) Uani 1 1 d .
O9 O 0.8714(4) 0.1872(3) 0.15930(19) 0.0681(11) Uani 1 1 d .
O10 O 0.9499(3) 0.0493(2) 0.15020(15) 0.0481(8) Uani 1 1 d .
O11 O 1.0795(4) 0.2264(3) 0.15083(19) 0.0804(14) Uani 1 1 d .
C1 C 0.3323(4) 0.7815(4) 0.3925(2) 0.0349(10) Uani 1 1 d .
H1 H 0.3009 0.7035 0.3853 0.042 Uiso 1 1 calc R
C2 C 0.2851(5) 0.8450(4) 0.4349(2) 0.0460(12) Uani 1 1 d .
H2 H 0.2221 0.8108 0.4561 0.055 Uiso 1 1 calc R
C3 C 0.3299(5) 0.9577(4) 0.4460(2) 0.0519(13) Uani 1 1 d .
H3 H 0.2994 1.0028 0.4754 0.062 Uiso 1 1 calc R
C4 C 0.4205(4) 1.0045(4) 0.4134(2) 0.0410(11) Uani 1 1 d .
H4 H 0.4525 1.0824 0.4202 0.049 Uiso 1 1 calc R
C5 C 0.4640(4) 0.9379(3) 0.37122(18) 0.0271(8) Uani 1 1 d .
C6 C 0.5576(3) 0.9769(3) 0.33347(17) 0.0245(8) Uani 1 1 d .
C7 C 0.6151(4) 1.0840(3) 0.3305(2) 0.0342(10) Uani 1 1 d .
H7 H 0.5966 1.1427 0.3560 0.041 Uiso 1 1 calc R
C8 C 0.6994(4) 1.1048(3) 0.2904(2) 0.0367(10) Uani 1 1 d .
H8 H 0.7379 1.1778 0.2875 0.044 Uiso 1 1 calc R
C9 C 0.7281(4) 1.0183(3) 0.2541(2) 0.0333(9) Uani 1 1 d .
H9 H 0.7870 1.0315 0.2267 0.040 Uiso 1 1 calc R
C10 C 0.6686(3) 0.9131(3) 0.25906(18) 0.0243(8) Uani 1 1 d .
C11 C 0.6812(3) 0.8110(3) 0.22628(17) 0.0232(8) Uani 1 1 d .
C12 C 0.7008(4) 0.6514(3) 0.15609(19) 0.0301(9) Uani 1 1 d .
H12 H 0.7162 0.5973 0.1241 0.036 Uiso 1 1 calc R
C13 C 0.6338(3) 0.6288(3) 0.20295(18) 0.0234(8) Uani 1 1 d .
C14 C 0.5812(3) 0.5172(3) 0.21072(17) 0.0222(7) Uani 1 1 d .
C15 C 0.5965(3) 0.4998(3) 0.27220(18) 0.0260(8) Uani 1 1 d .
H15 H 0.6387 0.5610 0.3110 0.031 Uiso 1 1 calc R
C16 C 0.5500(4) 0.3929(3) 0.27677(18) 0.0297(9) Uani 1 1 d .
H16 H 0.5567 0.3810 0.3190 0.036 Uiso 1 1 calc R
C17 C 0.4935(4) 0.3031(3) 0.21985(18) 0.0291(9) Uani 1 1 d .
H17 H 0.4622 0.2299 0.2234 0.035 Uiso 1 1 calc R
C18 C 0.4820(3) 0.3188(3) 0.15775(17) 0.0235(8) Uani 1 1 d .
C19 C 0.5240(3) 0.4272(3) 0.15379(17) 0.0233(8) Uani 1 1 d .
H19 H 0.5134 0.4396 0.1118 0.028 Uiso 1 1 calc R
C20 C 0.4269(3) 0.2225(3) 0.09623(17) 0.0226(8) Uani 1 1 d .
C21 C 0.3154(3) 0.1356(3) 0.09069(19) 0.0265(8) Uani 1 1 d .
H21 H 0.2738 0.1386 0.1266 0.032 Uiso 1 1 calc R
C22 C 0.2632(3) 0.0448(3) 0.03415(19) 0.0275(8) Uani 1 1 d .
C23 C 0.3238(3) 0.0423(3) -0.01844(18) 0.0262(8) Uani 1 1 d .
H23 H 0.2881 -0.0191 -0.0576 0.031 Uiso 1 1 calc R
C24 C 0.4359(3) 0.1279(3) -0.01518(17) 0.0222(7) Uani 1 1 d .
C25 C 0.4876(3) 0.2177(3) 0.04313(17) 0.0215(7) Uani 1 1 d .
C26 C 0.1433(4) -0.0489(3) 0.0299(2) 0.0409(11) Uani 1 1 d .
H26A H 0.0985 -0.0837 -0.0164 0.061 Uiso 1 1 calc R
H26B H 0.0918 -0.0197 0.0562 0.061 Uiso 1 1 calc R
H26C H 0.1615 -0.1042 0.0472 0.061 Uiso 1 1 calc R
C27 C 0.4967(3) 0.1252(3) -0.07304(17) 0.0218(7) Uani 1 1 d .
C28 C 0.5088(4) 0.0294(3) -0.10846(18) 0.0272(8) Uani 1 1 d .
H28 H 0.4778 -0.0362 -0.0956 0.033 Uiso 1 1 calc R
C29 C 0.5656(4) 0.0280(3) -0.16236(19) 0.0317(9) Uani 1 1 d .
H29 H 0.5723 -0.0384 -0.1865 0.038 Uiso 1 1 calc R
C30 C 0.6127(4) 0.1237(3) -0.18108(18) 0.0276(8) Uani 1 1 d .
H30 H 0.6530 0.1233 -0.2174 0.033 Uiso 1 1 calc R
C31 C 0.6005(3) 0.2200(3) -0.14638(17) 0.0233(8) Uani 1 1 d .
C32 C 0.5424(3) 0.2203(3) -0.09280(17) 0.0227(8) Uani 1 1 d .
H32 H 0.5338 0.2863 -0.0694 0.027 Uiso 1 1 calc R
C33 C 0.7097(4) 0.2829(3) 0.0591(2) 0.0338(9) Uani 1 1 d .
H33A H 0.7235 0.2464 0.0159 0.041 Uiso 1 1 calc R
H33B H 0.7014 0.2326 0.0869 0.041 Uiso 1 1 calc R
C34 C 0.8171(4) 0.3910(4) 0.0925(2) 0.0390(10) Uani 1 1 d .
H34A H 0.7997 0.4296 0.1340 0.047 Uiso 1 1 calc R
H34B H 0.8928 0.3766 0.1042 0.047 Uiso 1 1 calc R
C35 C 0.9358(4) 0.5651(3) 0.0834(2) 0.0373(10) Uani 1 1 d .
H35A H 1.0159 0.5558 0.0904 0.045 Uiso 1 1 calc R
H35B H 0.9206 0.5966 0.1273 0.045 Uiso 1 1 calc R
C36 C 0.9426(4) 0.6433(3) 0.0428(2) 0.0370(10) Uani 1 1 d .
H36A H 1.0133 0.7150 0.0648 0.044 Uiso 1 1 calc R
H36B H 0.9558 0.6114 -0.0016 0.044 Uiso 1 1 calc R
C37 C 0.8351(4) 0.7473(3) 0.0085(2) 0.0417(11) Uani 1 1 d .
H37A H 0.8875 0.8191 0.0409 0.062 Uiso 1 1 calc R
H37B H 0.7508 0.7449 -0.0034 0.062 Uiso 1 1 calc R
H37C H 0.8699 0.7377 -0.0313 0.062 Uiso 1 1 calc R
C38 C 0.7399(3) 0.8578(3) 0.41199(18) 0.0263(8) Uani 1 1 d .
H38 H 0.7684 0.9108 0.3889 0.032 Uiso 1 1 calc R
C39 C 0.8148(4) 0.8708(3) 0.4704(2) 0.0326(9) Uani 1 1 d .
H39 H 0.8945 0.9296 0.4861 0.039 Uiso 1 1 calc R
C40 C 0.7724(4) 0.7969(3) 0.5059(2) 0.0329(9) Uani 1 1 d .
H40 H 0.8208 0.8063 0.5473 0.039 Uiso 1 1 calc R
C41 C 0.6586(4) 0.7092(3) 0.48020(18) 0.0291(8) Uani 1 1 d .
H41 H 0.6279 0.6572 0.5036 0.035 Uiso 1 1 calc R
C42 C 0.5902(3) 0.6982(3) 0.41995(17) 0.0233(8) Uani 1 1 d .
C43 C 0.4743(3) 0.6036(3) 0.38376(17) 0.0230(8) Uani 1 1 d .
C44 C 0.4151(4) 0.5099(3) 0.40228(19) 0.0303(9) Uani 1 1 d .
H44 H 0.4455 0.5036 0.4438 0.036 Uiso 1 1 calc R
C45 C 0.3106(4) 0.4256(3) 0.3590(2) 0.0346(10) Uani 1 1 d .
H45 H 0.2695 0.3605 0.3706 0.042 Uiso 1 1 calc R
C46 C 0.2656(4) 0.4354(3) 0.2991(2) 0.0299(9) Uani 1 1 d .
H46 H 0.1932 0.3785 0.2696 0.036 Uiso 1 1 calc R
C47 C 0.3293(3) 0.5310(3) 0.28325(17) 0.0222(7) Uani 1 1 d .
C48 C 0.3034(3) 0.5608(3) 0.22392(18) 0.0237(8) Uani 1 1 d .
C49 C 0.2657(4) 0.5777(3) 0.1147(2) 0.0325(9) Uani 1 1 d .
H49 H 0.2420 0.5703 0.0692 0.039 Uiso 1 1 calc R
C51 C 0.9105(5) 0.5307(4) 0.3320(3) 0.0558(14) Uani 1 1 d .
H51 H 0.8307 0.5099 0.3478 0.067 Uiso 1 1 calc R
C52 C 0.9010(4) 0.0048(4) 0.7319(2) 0.0481(12) Uani 1 1 d .
H52 H 0.9451 -0.0171 0.7657 0.058 Uiso 1 1 calc R
C53 C 0.9402(4) 0.2038(4) 0.4384(2) 0.0377(10) Uani 1 1 d .
C54 C 0.9929(5) 0.3048(4) 0.4205(3) 0.0548(14) Uani 1 1 d .
H54A H 1.0693 0.3554 0.4531 0.082 Uiso 1 1 calc R
H54B H 0.9329 0.3405 0.4198 0.082 Uiso 1 1 calc R
H54C H 1.0122 0.2868 0.3766 0.082 Uiso 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C49 C50 N6 113.9(3) 2_665 2_665
C49 C50 C31 123.8(3) 2_665 .
N6 C50 C31 122.3(3) 2_665 .
N5 Fe1 N2 172.35(12) . .
N5 Fe1 N4 80.50(12) . .
N2 Fe1 N4 95.46(12) . .
N5 Fe1 N1 93.30(12) . .
N2 Fe1 N1 80.12(12) . .
N4 Fe1 N1 89.65(12) . .
N5 Fe1 N6 79.70(12) . .
N2 Fe1 N6 104.95(12) . .
N4 Fe1 N6 159.12(12) . .
N1 Fe1 N6 98.03(12) . .
N5 Fe1 N3 106.64(12) . .
N2 Fe1 N3 80.03(12) . .
N4 Fe1 N3 94.28(12) . .
N1 Fe1 N3 160.04(12) . .
N6 Fe1 N3 85.12(11) . .
C11 S1 C12 89.08(18) . .
C49 S2 C48 89.35(18) . .
O7 Cl1 O6 111.1(3) . .
O7 Cl1 O5 109.7(3) . .
O6 Cl1 O5 108.0(3) . .
O7 Cl1 O4 110.1(2) . .
O6 Cl1 O4 109.0(2) . .
O5 Cl1 O4 108.9(2) . .
O11 Cl2 O9 111.7(3) . .
O11 Cl2 O10 110.3(2) . .
O9 Cl2 O10 108.3(2) . .
O11 Cl2 O8 109.1(2) . .
O9 Cl2 O8 108.3(2) . .
O10 Cl2 O8 109.15(19) . .
C1 N1 C5 117.9(3) . .
C1 N1 Fe1 127.2(3) . .
C5 N1 Fe1 114.7(2) . .
C6 N2 C10 120.4(3) . .
C6 N2 Fe1 119.5(2) . .
C10 N2 Fe1 120.0(2) . .
C11 N3 C13 110.4(3) . .
C11 N3 Fe1 111.7(2) . .
C13 N3 Fe1 136.1(2) . .
C38 N4 C42 117.2(3) . .
C38 N4 Fe1 128.0(2) . .
C42 N4 Fe1 114.8(2) . .
C43 N5 C47 120.1(3) . .
C43 N5 Fe1 118.9(2) . .
C47 N5 Fe1 120.8(2) . .
C48 N6 C50 110.1(3) . 2_665
C48 N6 Fe1 111.7(2) . .
C50 N6 Fe1 135.2(2) 2_665 .
C25 O1 C33 116.2(3) . .
C34 O2 C35 110.9(3) . .
C36 O3 C37 113.3(3) . .
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 118.7(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.8(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 121.5(4) . .
N1 C5 C6 113.5(3) . .
C4 C5 C6 125.0(4) . .
N2 C6 C7 120.5(3) . .
N2 C6 C5 111.7(3) . .
C7 C6 C5 127.7(4) . .
C8 C7 C6 119.6(4) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.8(4) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 118.2(4) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
N2 C10 C9 121.4(3) . .
N2 C10 C11 110.0(3) . .
C9 C10 C11 128.6(3) . .
N3 C11 C10 117.9(3) . .
N3 C11 S1 115.3(3) . .
C10 C11 S1 126.5(3) . .
C13 C12 S1 111.4(3) . .
C13 C12 H12 124.3 . .
S1 C12 H12 124.3 . .
C12 C13 N3 113.7(3) . .
C12 C13 C14 123.0(3) . .
N3 C13 C14 123.2(3) . .
C15 C14 C19 120.0(3) . .
C15 C14 C13 121.7(3) . .
C19 C14 C13 118.0(3) . .
C16 C15 C14 119.7(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 120.1(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 120.8(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 118.6(3) . .
C17 C18 C20 121.1(3) . .
C19 C18 C20 120.3(3) . .
C14 C19 C18 120.5(3) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C21 C20 C25 118.9(3) . .
C21 C20 C18 120.8(3) . .
C25 C20 C18 120.3(3) . .
C22 C21 C20 121.7(3) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 118.6(3) . .
C21 C22 C26 120.6(3) . .
C23 C22 C26 120.8(3) . .
C22 C23 C24 121.7(3) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C23 C24 C25 118.4(3) . .
C23 C24 C27 120.6(3) . .
C25 C24 C27 120.9(3) . .
O1 C25 C20 118.3(3) . .
O1 C25 C24 121.0(3) . .
C20 C25 C24 120.7(3) . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 118.6(3) . .
C28 C27 C24 121.5(3) . .
C32 C27 C24 119.9(3) . .
C29 C28 C27 120.9(3) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.1(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 119.6(3) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C32 119.9(3) . .
C30 C31 C50 122.1(3) . .
C32 C31 C50 117.9(3) . .
C31 C32 C27 120.9(3) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
O1 C33 C34 108.4(3) . .
O1 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
O1 C33 H33B 110.0 . .
C34 C33 H33B 110.0 . .
H33A C33 H33B 108.4 . .
O2 C34 C33 110.7(3) . .
O2 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
O2 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
O2 C35 C36 110.2(3) . .
O2 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
O2 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
O3 C36 C35 108.8(3) . .
O3 C36 H36A 109.9 . .
C35 C36 H36A 109.9 . .
O3 C36 H36B 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O3 C37 H37A 109.5 . .
O3 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O3 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N4 C38 C39 123.3(4) . .
N4 C38 H38 118.4 . .
C39 C38 H38 118.4 . .
C38 C39 C40 119.0(4) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C39 C40 C41 119.1(4) . .
C39 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C42 C41 C40 119.0(4) . .
C42 C41 H41 120.5 . .
C40 C41 H41 120.5 . .
N4 C42 C41 122.3(3) . .
N4 C42 C43 112.8(3) . .
C41 C42 C43 124.9(3) . .
N5 C43 C44 121.0(3) . .
N5 C43 C42 111.6(3) . .
C44 C43 C42 127.2(3) . .
C45 C44 C43 118.6(4) . .
C45 C44 H44 120.7 . .
C43 C44 H44 120.7 . .
C46 C45 C44 120.7(3) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 118.0(3) . .
C45 C46 H46 121.0 . .
C47 C46 H46 121.0 . .
N5 C47 C46 121.6(3) . .
N5 C47 C48 109.3(3) . .
C46 C47 C48 129.1(3) . .
N6 C48 C47 117.7(3) . .
N6 C48 S2 115.0(3) . .
C47 C48 S2 126.5(3) . .
C50 C49 S2 111.6(3) 2_665 .
C50 C49 H49 124.2 2_665 .
S2 C49 H49 124.2 . .
Cl5 C51 Cl3 110.7(3) . .
Cl5 C51 Cl4 109.9(3) . .
Cl3 C51 Cl4 110.7(3) . .
Cl5 C51 H51 108.5 . .
Cl3 C51 H51 108.5 . .
Cl4 C51 H51 108.5 . .
Cl8 C52 Cl6 110.1(3) . .
Cl8 C52 Cl7 110.2(3) . .
Cl6 C52 Cl7 110.8(3) . .
Cl8 C52 H52 108.5 . .
Cl6 C52 H52 108.5 . .
Cl7 C52 H52 108.5 . .
N7 C53 C54 178.6(5) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C50 C49 1.359(5) 2_665
C50 N6 1.389(4) 2_665
C50 C31 1.474(5) .
Fe1 N5 1.897(3) .
Fe1 N2 1.904(3) .
Fe1 N4 1.966(3) .
Fe1 N1 1.983(3) .
Fe1 N6 2.038(3) .
Fe1 N3 2.040(3) .
S1 C11 1.700(4) .
S1 C12 1.716(4) .
S2 C49 1.704(4) .
S2 C48 1.707(4) .
Cl1 O7 1.405(4) .
Cl1 O6 1.414(3) .
Cl1 O5 1.421(4) .
Cl1 O4 1.432(3) .
Cl2 O11 1.414(3) .
Cl2 O9 1.424(4) .
Cl2 O10 1.435(3) .
Cl2 O8 1.437(3) .
Cl3 C51 1.752(5) .
Cl4 C51 1.764(6) .
Cl5 C51 1.752(5) .
Cl6 C52 1.746(5) .
Cl7 C52 1.768(5) .
Cl8 C52 1.727(5) .
N1 C1 1.342(5) .
N1 C5 1.368(5) .
N2 C6 1.346(5) .
N2 C10 1.354(4) .
N3 C11 1.330(4) .
N3 C13 1.383(4) .
N4 C38 1.342(4) .
N4 C42 1.371(4) .
N5 C43 1.347(4) .
N5 C47 1.350(4) .
N6 C48 1.331(4) .
N6 C50 1.389(4) 2_665
N7 C53 1.117(5) .
O1 C25 1.386(4) .
O1 C33 1.437(5) .
O2 C34 1.421(5) .
O2 C35 1.426(4) .
O3 C36 1.405(5) .
O3 C37 1.427(5) .
C1 C2 1.383(6) .
C1 H1 0.9500 .
C2 C3 1.371(6) .
C2 H2 0.9500 .
C3 C4 1.384(6) .
C3 H3 0.9500 .
C4 C5 1.377(5) .
C4 H4 0.9500 .
C5 C6 1.459(5) .
C6 C7 1.385(5) .
C7 C8 1.376(6) .
C7 H7 0.9500 .
C8 C9 1.399(6) .
C8 H8 0.9500 .
C9 C10 1.382(5) .
C9 H9 0.9500 .
C10 C11 1.447(5) .
C12 C13 1.364(5) .
C12 H12 0.9500 .
C13 C14 1.471(5) .
C14 C15 1.389(5) .
C14 C19 1.390(5) .
C15 C16 1.383(5) .
C15 H15 0.9500 .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 C18 1.388(5) .
C17 H17 0.9500 .
C18 C19 1.396(5) .
C18 C20 1.491(5) .
C19 H19 0.9500 .
C20 C21 1.391(5) .
C20 C25 1.400(5) .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 C23 1.390(5) .
C22 C26 1.506(5) .
C23 C24 1.398(5) .
C23 H23 0.9500 .
C24 C25 1.403(5) .
C24 C27 1.488(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.388(5) .
C27 C32 1.392(5) .
C28 C29 1.388(5) .
C28 H28 0.9500 .
C29 C30 1.389(5) .
C29 H29 0.9500 .
C30 C31 1.388(5) .
C30 H30 0.9500 .
C31 C32 1.391(5) .
C32 H32 0.9500 .
C33 C34 1.498(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.502(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.378(5) .
C38 H38 0.9500 .
C39 C40 1.383(6) .
C39 H39 0.9500 .
C40 C41 1.383(5) .
C40 H40 0.9500 .
C41 C42 1.383(5) .
C41 H41 0.9500 .
C42 C43 1.469(5) .
C43 C44 1.388(5) .
C44 C45 1.386(5) .
C44 H44 0.9500 .
C45 C46 1.379(6) .
C45 H45 0.9500 .
C46 C47 1.390(5) .
C46 H46 0.9500 .
C47 C48 1.447(5) .
C49 C50 1.359(5) 2_665
C49 H49 0.9500 .
C51 H51 1.0000 .
C52 H52 1.0000 .
C53 C54 1.448(6) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
