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#$Date: 2022-10-07 03:42:38 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130699.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_7130699
loop_
_publ_author_name
'Capó, Nuria'
'Barrios, Leoní A'
'Cardona, Joan'
'Ribas-Ariño, Jordi'
'Teat, Simon J.'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 The template effect of a SiF₆²⁻ guest drives the
 formation of a heteroleptic Fe(II) coordination helicate.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10969
_journal_page_last               10972
_journal_paper_doi               10.1039/d2cc04559a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety
'C90 H72 Fe2 N18, 4(Cl O4), 9.667(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C99.67 H114.67 Cl4 Fe2 N18 O27.67'
_chemical_formula_weight         2260.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.498(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.217(5)
_cell_length_b                   17.634(3)
_cell_length_c                   27.292(5)
_cell_measurement_reflns_used    36353
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      1.04
_cell_volume                     11122(4)
_computing_cell_refinement       XDS
_computing_data_collection       'autoPROC package'
_computing_data_reduction
;
autoPROC (Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Acta Cryst. D67, 293-302)
XDS (Kabsch, W. (2010). Acta Cryst. D66, 125-132)
pointless (Evans, P.R. (2006). Acta Cryst. D62, 72-82)
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
;
_computing_molecular_graphics    'XP (Bruker, Sheldrick), PLATON (Spek, 2015)'
_computing_publication_material  'Mercury (CCDC), PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            27023
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        29.090
_diffrn_reflns_theta_max         29.137
_diffrn_reflns_theta_min         1.130
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       plate
_exptl_crystal_F_000             4684
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0055(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         27023
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.1285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2325P)²+29.0700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4025
_refine_ls_wR_factor_ref         0.4114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22075
_reflns_number_total             27023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           lb2209
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130699
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.986
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25849(3) 0.32042(5) 0.33423(3) 0.0392(2) Uani 1 1 d . . . . .
Fe2 Fe 0.74941(4) 0.31588(5) 0.34217(4) 0.0502(3) Uani 1 1 d . . . . .
N1 N 0.21195(19) 0.2302(3) 0.34999(19) 0.0422(10) Uani 1 1 d . . . . .
N2 N 0.30740(19) 0.2812(3) 0.39130(19) 0.0421(10) Uani 1 1 d . . . . .
N3 N 0.35627(19) 0.3013(3) 0.41957(19) 0.0422(10) Uani 1 1 d . . . . .
H3A H 0.380095 0.337164 0.411776 0.051 Uiso 1 1 calc R U . . .
N4 N 0.6725(2) 0.3683(3) 0.4212(2) 0.0466(11) Uani 1 1 d . . . . .
H4B H 0.653985 0.325657 0.425594 0.056 Uiso 1 1 calc R U . . .
N5 N 0.7122(2) 0.3775(3) 0.3889(2) 0.0506(12) Uani 1 1 d . . . . .
N6 N 0.7942(2) 0.4117(4) 0.3368(3) 0.0595(14) Uani 1 1 d . . . . .
N7 N 0.20666(19) 0.3474(3) 0.27404(19) 0.0428(10) Uani 1 1 d . . . . .
N8 N 0.29734(19) 0.2640(3) 0.28492(18) 0.0403(10) Uani 1 1 d . . . . .
N9 N 0.34209(19) 0.2151(3) 0.28365(19) 0.0423(10) Uani 1 1 d . . . . .
H9A H 0.366437 0.203471 0.309255 0.051 Uiso 1 1 calc R U . . .
N10 N 0.6606(2) 0.1864(3) 0.3296(2) 0.0480(12) Uani 1 1 d . . . . .
H10B H 0.635931 0.206999 0.306983 0.058 Uiso 1 1 calc R U . . .
N11 N 0.7068(2) 0.2229(3) 0.3524(2) 0.0489(12) Uani 1 1 d . . . . .
N12 N 0.8019(2) 0.2701(3) 0.3960(2) 0.0558(13) Uani 1 1 d . . . . .
N13 N 0.2153(2) 0.3851(3) 0.37976(19) 0.0435(10) Uani 1 1 d . . . . .
N14 N 0.30117(19) 0.4170(3) 0.32998(19) 0.0421(10) Uani 1 1 d . . . . .
N15 N 0.34297(19) 0.4462(3) 0.30466(19) 0.0409(10) Uani 1 1 d . . . . .
H15A H 0.361831 0.420653 0.283594 0.049 Uiso 1 1 calc R U . . .
N16 N 0.6577(2) 0.4044(3) 0.2767(2) 0.0509(12) Uani 1 1 d . . . . .
H16B H 0.639576 0.426421 0.299737 0.061 Uiso 1 1 calc R U . . .
N17 N 0.6998(2) 0.3516(3) 0.2856(2) 0.0520(12) Uani 1 1 d . . . . .
N18 N 0.7866(2) 0.2639(4) 0.2885(3) 0.0571(14) Uani 1 1 d . . . . .
C1 C 0.1630(2) 0.2050(4) 0.3252(3) 0.0482(13) Uani 1 1 d . . . . .
H1A H 0.149946 0.227762 0.294573 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1311(3) 0.1470(5) 0.3429(3) 0.0588(17) Uani 1 1 d . . . . .
H2A H 0.097247 0.129808 0.323890 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1475(3) 0.1129(5) 0.3882(3) 0.067(2) Uani 1 1 d . . . . .
C4 C 0.1984(3) 0.1388(5) 0.4134(3) 0.0596(18) Uani 1 1 d . . . . .
H4A H 0.211736 0.117284 0.444328 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2298(3) 0.1960(4) 0.3935(2) 0.0492(14) Uani 1 1 d . . . . .
C6 C 0.2836(2) 0.2258(4) 0.4169(2) 0.0475(13) Uani 1 1 d . . . . .
C7 C 0.3173(3) 0.2109(4) 0.4605(3) 0.0537(15) Uani 1 1 d . . . . .
H7A H 0.309687 0.174795 0.484910 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3639(2) 0.2593(4) 0.4613(2) 0.0465(13) Uani 1 1 d . . . . .
C9 C 0.4119(3) 0.2713(4) 0.5002(2) 0.0494(14) Uani 1 1 d . . . . .
C10 C 0.4091(3) 0.2330(5) 0.5450(3) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.377848 0.199808 0.549416 0.080 Uiso 1 1 calc R U . . .
C11 C 0.4528(4) 0.2444(6) 0.5829(3) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.452669 0.216466 0.612610 0.094 Uiso 1 1 calc R U . . .
C12 C 0.4969(3) 0.2966(6) 0.5774(3) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.525396 0.306039 0.604030 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4994(3) 0.3349(4) 0.5333(2) 0.0493(14) Uani 1 1 d . . . . .
C14 C 0.4574(2) 0.3205(4) 0.4942(2) 0.0467(13) Uani 1 1 d . . . . .
H14A H 0.459984 0.344547 0.463339 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5463(2) 0.3909(4) 0.5275(2) 0.0480(13) Uani 1 1 d . . . . .
C16 C 0.5570(3) 0.4484(4) 0.5621(3) 0.0567(16) Uani 1 1 d . . . . .
H16A H 0.534501 0.450930 0.589384 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5995(3) 0.5016(4) 0.5576(3) 0.0583(16) Uani 1 1 d . . . . .
H17A H 0.605278 0.541128 0.581184 0.070 Uiso 1 1 calc R U . . .
C18 C 0.6333(3) 0.4979(4) 0.5195(3) 0.0532(15) Uani 1 1 d . . . . .
H18A H 0.662284 0.535191 0.516356 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6254(3) 0.4394(4) 0.4849(2) 0.0476(13) Uani 1 1 d . . . . .
C20 C 0.5803(3) 0.3868(4) 0.4888(2) 0.0473(13) Uani 1 1 d . . . . .
H20A H 0.573365 0.348264 0.464582 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6649(3) 0.4342(4) 0.4463(3) 0.0523(14) Uani 1 1 d . . . . .
C22 C 0.7009(3) 0.4881(4) 0.4285(3) 0.0642(19) Uani 1 1 d . . . . .
H22A H 0.705388 0.539517 0.438524 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7291(3) 0.4508(4) 0.3928(3) 0.0584(16) Uani 1 1 d . . . . .
C24 C 0.7737(3) 0.4724(4) 0.3612(3) 0.0607(17) Uani 1 1 d . . . . .
C25 C 0.7947(4) 0.5456(5) 0.3576(4) 0.074(2) Uani 1 1 d . . . . .
H25A H 0.779560 0.585812 0.375625 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8385(4) 0.5594(6) 0.3271(4) 0.080(3) Uani 1 1 d . . . . .
C27 C 0.8606(3) 0.4975(5) 0.3037(4) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.892129 0.504379 0.284391 0.092 Uiso 1 1 calc R U . . .
C28 C 0.8373(3) 0.4255(5) 0.3082(4) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.852258 0.384700 0.290555 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1126(4) 0.0514(7) 0.4090(4) 0.091(3) Uani 1 1 d . . . . .
H29A H 0.078345 0.040745 0.386214 0.137 Uiso 1 1 calc R U . . .
H29B H 0.136147 0.005447 0.413784 0.137 Uiso 1 1 calc R U . . .
H29C H 0.100405 0.067929 0.440746 0.137 Uiso 1 1 calc R U . . .
C30 C 0.8607(5) 0.6390(6) 0.3204(5) 0.103(4) Uani 1 1 d . . . . .
H30A H 0.839654 0.674468 0.339833 0.155 Uiso 1 1 calc R U . . .
H30B H 0.902053 0.641152 0.331387 0.155 Uiso 1 1 calc R U . . .
H30C H 0.854603 0.652994 0.285503 0.155 Uiso 1 1 calc R U . . .
C31 C 0.1601(2) 0.3926(4) 0.2711(2) 0.0454(12) Uani 1 1 d . . . . .
H31A H 0.149410 0.415729 0.300323 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1265(3) 0.4071(4) 0.2266(3) 0.0505(14) Uani 1 1 d . . . . .
H32A H 0.094141 0.440161 0.226107 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1404(2) 0.3737(4) 0.1837(2) 0.0481(13) Uani 1 1 d . . . . .
C34 C 0.1889(3) 0.3267(4) 0.1863(2) 0.0459(12) Uani 1 1 d . . . . .
H34A H 0.200146 0.302882 0.157456 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2208(2) 0.3150(3) 0.2319(2) 0.0416(11) Uani 1 1 d . . . . .
C36 C 0.2717(2) 0.2657(3) 0.2388(2) 0.0419(11) Uani 1 1 d . . . . .
C37 C 0.2994(2) 0.2189(4) 0.2079(2) 0.0458(12) Uani 1 1 d . . . . .
H37A H 0.289612 0.210693 0.173743 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3446(2) 0.1865(3) 0.2379(2) 0.0438(12) Uani 1 1 d . . . . .
C39 C 0.3874(2) 0.1303(3) 0.2246(2) 0.0445(12) Uani 1 1 d . . . . .
C40 C 0.3777(3) 0.0953(4) 0.1787(3) 0.0561(16) Uani 1 1 d . . . . .
H40A H 0.345023 0.109134 0.156889 0.067 Uiso 1 1 calc R U . . .
C41 C 0.4154(3) 0.0407(5) 0.1648(3) 0.0604(17) Uani 1 1 d . . . . .
H41A H 0.408415 0.017199 0.133487 0.073 Uiso 1 1 calc R U . . .
C42 C 0.4635(3) 0.0196(4) 0.1962(3) 0.0560(15) Uani 1 1 d . . . . .
H42A H 0.489410 -0.017953 0.186417 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4734(2) 0.0543(3) 0.2425(3) 0.0474(13) Uani 1 1 d . . . . .
C44 C 0.4356(2) 0.1097(3) 0.2561(2) 0.0437(12) Uani 1 1 d . . . . .
H44A H 0.442673 0.133865 0.287236 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5245(2) 0.0288(3) 0.2760(3) 0.0481(13) Uani 1 1 d . . . . .
C46 C 0.5372(3) -0.0487(4) 0.2821(3) 0.0586(17) Uani 1 1 d . . . . .
H46A H 0.511709 -0.085742 0.266826 0.070 Uiso 1 1 calc R U . . .
C47 C 0.5872(3) -0.0709(4) 0.3104(4) 0.069(2) Uani 1 1 d . . . . .
H47A H 0.595123 -0.123474 0.314746 0.083 Uiso 1 1 calc R U . . .
C48 C 0.6252(3) -0.0193(4) 0.3322(3) 0.066(2) Uani 1 1 d . . . . .
H48A H 0.658900 -0.036191 0.351590 0.079 Uiso 1 1 calc R U . . .
C49 C 0.6145(3) 0.0600(4) 0.3259(3) 0.0537(15) Uani 1 1 d . . . . .
C50 C 0.5617(2) 0.0820(4) 0.2989(3) 0.0499(14) Uani 1 1 d . . . . .
H50A H 0.551859 0.134267 0.296533 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6571(3) 0.1137(4) 0.3461(3) 0.0542(15) Uani 1 1 d . . . . .
C52 C 0.7041(3) 0.1034(4) 0.3817(3) 0.0557(16) Uani 1 1 d . . . . .
H52A H 0.713965 0.059081 0.400353 0.067 Uiso 1 1 calc R U . . .
C53 C 0.7329(3) 0.1724(4) 0.3836(3) 0.0523(15) Uani 1 1 d . . . . .
C54 C 0.7861(3) 0.2001(4) 0.4112(3) 0.0528(15) Uani 1 1 d . . . . .
C55 C 0.8174(3) 0.1612(5) 0.4483(3) 0.0600(17) Uani 1 1 d . . . . .
H55A H 0.804416 0.113069 0.458426 0.072 Uiso 1 1 calc R U . . .
C56 C 0.8681(3) 0.1925(6) 0.4710(3) 0.072(2) Uani 1 1 d . . . . .
C57 C 0.8843(3) 0.2628(6) 0.4556(3) 0.071(2) Uani 1 1 d . . . . .
H57A H 0.918631 0.285708 0.470642 0.086 Uiso 1 1 calc R U . . .
C58 C 0.8514(3) 0.3002(5) 0.4188(3) 0.0642(19) Uani 1 1 d . . . . .
H58A H 0.863631 0.348695 0.408778 0.077 Uiso 1 1 calc R U . . .
C59 C 0.1040(3) 0.3854(5) 0.1355(3) 0.0628(18) Uani 1 1 d . . . . .
H59A H 0.120859 0.357125 0.109511 0.094 Uiso 1 1 calc R U . . .
H59B H 0.064591 0.367235 0.138472 0.094 Uiso 1 1 calc R U . . .
H59C H 0.102892 0.439540 0.127314 0.094 Uiso 1 1 calc R U . . .
C60 C 0.9019(4) 0.1499(8) 0.5125(4) 0.100(4) Uani 1 1 d . . . . .
H60A H 0.883002 0.101168 0.517580 0.150 Uiso 1 1 calc R U . . .
H60B H 0.941386 0.140980 0.504104 0.150 Uiso 1 1 calc R U . . .
H60C H 0.903050 0.179989 0.542804 0.150 Uiso 1 1 calc R U . . .
C61 C 0.1699(2) 0.3662(4) 0.4042(3) 0.0498(14) Uani 1 1 d . . . . .
H61A H 0.152774 0.317734 0.398302 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1470(3) 0.4137(4) 0.4373(3) 0.0521(14) Uani 1 1 d . . . . .
H62A H 0.114300 0.397824 0.452988 0.063 Uiso 1 1 calc R U . . .
C63 C 0.1715(3) 0.4857(4) 0.4483(3) 0.0534(15) Uani 1 1 d . . . . .
C64 C 0.2179(3) 0.5051(4) 0.4224(2) 0.0490(13) Uani 1 1 d . . . . .
H64A H 0.236561 0.552656 0.428183 0.059 Uiso 1 1 calc R U . . .
C65 C 0.2373(2) 0.4553(4) 0.3882(2) 0.0437(12) Uani 1 1 d . . . . .
C66 C 0.2837(2) 0.4735(3) 0.3578(2) 0.0415(11) Uani 1 1 d . . . . .
C67 C 0.3142(2) 0.5399(4) 0.3497(2) 0.0466(13) Uani 1 1 d . . . . .
H67A H 0.309619 0.588068 0.364461 0.056 Uiso 1 1 calc R U . . .
C68 C 0.3522(2) 0.5210(3) 0.3161(2) 0.0432(12) Uani 1 1 d . . . . .
C69 C 0.3953(2) 0.5695(3) 0.2956(2) 0.0411(11) Uani 1 1 d . . . . .
C70 C 0.3935(2) 0.6477(3) 0.3039(2) 0.0455(12) Uani 1 1 d . . . . .
H70A H 0.364743 0.667953 0.322607 0.055 Uiso 1 1 calc R U . . .
C71 C 0.4328(2) 0.6959(3) 0.2853(2) 0.0449(12) Uani 1 1 d . . . . .
H71A H 0.431129 0.748818 0.291391 0.054 Uiso 1 1 calc R U . . .
C72 C 0.4746(2) 0.6670(3) 0.2578(2) 0.0452(12) Uani 1 1 d . . . . .
H72A H 0.501008 0.700457 0.244437 0.054 Uiso 1 1 calc R U . . .
C73 C 0.4785(2) 0.5891(3) 0.2494(2) 0.0431(12) Uani 1 1 d . . . . .
C74 C 0.4389(2) 0.5409(3) 0.2690(2) 0.0440(12) Uani 1 1 d . . . . .
H74A H 0.441659 0.487679 0.264172 0.053 Uiso 1 1 calc R U . . .
C75 C 0.5226(2) 0.5596(3) 0.2186(2) 0.0461(13) Uani 1 1 d . . . . .
C76 C 0.5316(3) 0.5938(4) 0.1736(3) 0.0512(14) Uani 1 1 d . . . . .
H76A H 0.507111 0.634300 0.161660 0.061 Uiso 1 1 calc R U . . .
C77 C 0.5751(3) 0.5700(4) 0.1463(3) 0.0601(17) Uani 1 1 d . . . . .
H77A H 0.579534 0.593145 0.115439 0.072 Uiso 1 1 calc R U . . .
C78 C 0.6127(3) 0.5120(4) 0.1637(3) 0.0570(16) Uani 1 1 d . . . . .
H78A H 0.643335 0.496590 0.145195 0.068 Uiso 1 1 calc R U . . .
C79 C 0.6047(3) 0.4765(4) 0.2087(3) 0.0510(14) Uani 1 1 d . . . . .
C80 C 0.5593(2) 0.4998(3) 0.2351(2) 0.0456(13) Uani 1 1 d . . . . .
H80A H 0.553131 0.474720 0.264971 0.055 Uiso 1 1 calc R U . . .
C81 C 0.6467(3) 0.4190(4) 0.2278(3) 0.0524(14) Uani 1 1 d . . . . .
C82 C 0.6832(3) 0.3737(4) 0.2039(3) 0.0578(16) Uani 1 1 d . . . . .
H82A H 0.685883 0.370468 0.169461 0.069 Uiso 1 1 calc R U . . .
C83 C 0.7151(3) 0.3337(4) 0.2407(3) 0.0543(15) Uani 1 1 d . . . . .
C84 C 0.7629(3) 0.2791(4) 0.2422(3) 0.0570(16) Uani 1 1 d . . . . .
C85 C 0.7823(3) 0.2461(5) 0.2006(3) 0.068(2) Uani 1 1 d . . . . .
H85A H 0.764937 0.258405 0.168670 0.082 Uiso 1 1 calc R U . . .
C86 C 0.8289(3) 0.1934(5) 0.2070(4) 0.068(2) Uani 1 1 d . . . . .
C87 C 0.8509(3) 0.1776(5) 0.2545(4) 0.072(2) Uani 1 1 d . . . . .
H87A H 0.880881 0.141065 0.260118 0.087 Uiso 1 1 calc R U . . .
C88 C 0.8306(3) 0.2135(5) 0.2935(3) 0.0644(19) Uani 1 1 d . . . . .
H88A H 0.848131 0.202628 0.325628 0.077 Uiso 1 1 calc R U . . .
C89 C 0.1502(3) 0.5377(5) 0.4859(3) 0.068(2) Uani 1 1 d . . . . .
H89A H 0.117308 0.514271 0.500092 0.102 Uiso 1 1 calc R U . . .
H89B H 0.181355 0.547174 0.512026 0.102 Uiso 1 1 calc R U . . .
H89C H 0.137930 0.585881 0.470268 0.102 Uiso 1 1 calc R U . . .
C90 C 0.8506(5) 0.1546(7) 0.1631(5) 0.096(3) Uani 1 1 d . . . . .
H90A H 0.829273 0.173744 0.132854 0.144 Uiso 1 1 calc R U . . .
H90B H 0.891911 0.165087 0.162326 0.144 Uiso 1 1 calc R U . . .
H90C H 0.844570 0.099751 0.165483 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48340(13) 0.32172(17) 0.34612(10) 0.0589(6) Uani 0.6667 1 d D U P A 1
Cl1B Cl 0.5081(3) 0.3557(4) 0.3462(2) 0.0741(13) Uani 0.3333 1 d D U P A 2
O1 O 0.4512(2) 0.3742(3) 0.3676(2) 0.0697(12) Uani 1 1 d D U . . .
O2 O 0.4887(3) 0.3401(5) 0.2966(2) 0.0955(18) Uani 1 1 d D U . . .
O3 O 0.5383(3) 0.3065(4) 0.3716(3) 0.0998(19) Uani 1 1 d D U . . .
O4 O 0.4560(4) 0.2484(5) 0.3490(4) 0.094(3) Uani 0.6667 1 d D U P A 1
O4B O 0.5385(7) 0.4261(8) 0.3476(6) 0.121(5) Uani 0.3333 1 d D U P A 2
Cl2 Cl 0.74335(9) 0.26231(11) 0.55879(6) 0.0613(4) Uani 1 1 d . . . . .
O5 O 0.7528(3) 0.3037(4) 0.5160(2) 0.0821(18) Uani 1 1 d . . . . .
O6 O 0.7277(5) 0.3090(4) 0.5968(2) 0.109(3) Uani 1 1 d . . . . .
O7 O 0.7906(4) 0.2163(7) 0.5761(3) 0.129(4) Uani 1 1 d . . . . .
O8 O 0.6958(5) 0.2107(5) 0.5471(3) 0.126(4) Uani 1 1 d . . . . .
Cl3 Cl 0.49842(9) 0.81596(10) 0.14832(9) 0.0656(5) Uani 1 1 d . . . . .
O9 O 0.5085(4) 0.8812(4) 0.1208(3) 0.108(3) Uani 1 1 d . . . . .
O10 O 0.4776(4) 0.7557(4) 0.1156(3) 0.098(2) Uani 1 1 d D . . . .
O11 O 0.4545(3) 0.8319(4) 0.1799(3) 0.090(2) Uani 1 1 d . . . . .
O12 O 0.5485(3) 0.7934(5) 0.1770(4) 0.101(2) Uani 1 1 d . . . . .
Cl4 Cl 0.7756(6) -0.1034(8) 0.4320(5) 0.102(3) Uani 0.388(10) 1 d D U P B 1
O13 O 0.7710(9) -0.0501(11) 0.3929(7) 0.094(4) Uani 0.388(10) 1 d D U P B 1
O14 O 0.7182(8) -0.1269(13) 0.4401(8) 0.129(4) Uani 0.388(10) 1 d D U P B 1
O15 O 0.8035(10) -0.0713(13) 0.4743(7) 0.137(5) Uani 0.388(10) 1 d D U P B 1
O16 O 0.8056(10) -0.1677(10) 0.4164(8) 0.125(5) Uani 0.388(10) 1 d D U P B 1
Cl4B Cl 0.7596(4) -0.1015(4) 0.4347(3) 0.0889(17) Uani 0.612(10) 1 d D U P B 2
O13B O 0.7873(6) -0.0453(8) 0.4104(5) 0.106(4) Uani 0.612(10) 1 d D U P B 2
O14B O 0.7096(6) -0.0691(8) 0.4551(5) 0.121(4) Uani 0.612(10) 1 d D U P B 2
O15B O 0.7932(6) -0.1398(8) 0.4712(4) 0.119(4) Uani 0.612(10) 1 d D U P B 2
O16B O 0.7343(7) -0.1558(8) 0.3986(5) 0.142(4) Uani 0.612(10) 1 d D U P B 2
O1S O 0.3871(4) 0.3703(5) 0.2288(3) 0.114(3) Uani 1 1 d D . . . .
H1S H 0.415(5) 0.375(8) 0.255(4) 0.171 Uiso 1 1 d D U . . .
C1S C 0.3877(10) 0.3776(12) 0.1835(5) 0.177(10) Uani 1 1 d . . . . .
H1S1 H 0.356903 0.412626 0.170993 0.266 Uiso 1 1 calc R U . . .
H1S2 H 0.381294 0.328110 0.167528 0.266 Uiso 1 1 calc R U . . .
H1S3 H 0.425222 0.397826 0.176172 0.266 Uiso 1 1 calc R U . . .
O2S O 0.3773(4) 0.1294(4) 0.3645(3) 0.091(2) Uani 1 1 d D . . . .
H2S H 0.351(4) 0.092(6) 0.355(5) 0.136 Uiso 1 1 d D U . . .
C2S C 0.4257(6) 0.1043(8) 0.3950(5) 0.113(4) Uani 1 1 d . . . . .
H2S1 H 0.451090 0.147434 0.404033 0.170 Uiso 1 1 calc R U . . .
H2S2 H 0.446798 0.066522 0.377376 0.170 Uiso 1 1 calc R U . . .
H2S3 H 0.412857 0.081416 0.424807 0.170 Uiso 1 1 calc R U . . .
O3S O 0.5926(3) 0.4550(5) 0.3503(3) 0.069(2) Uani 0.6667 1 d D . P C 1
H3S H 0.560108 0.412022 0.344921 0.103 Uiso 0.6667 1 d DR U P C 1
C3S C 0.5604(6) 0.5124(9) 0.3714(6) 0.080(4) Uani 0.6667 1 d . . P C 1
H3S1 H 0.536952 0.489902 0.395560 0.119 Uiso 0.6667 1 calc R U P C 1
H3S2 H 0.535080 0.537410 0.345472 0.119 Uiso 0.6667 1 calc R U P C 1
H3S3 H 0.587006 0.549813 0.387663 0.119 Uiso 0.6667 1 calc R U P C 1
O4S O 0.6389(2) 0.2276(3) 0.4519(2) 0.0659(13) Uani 1 1 d . . . . .
H4S H 0.654806 0.231226 0.480751 0.099 Uiso 1 1 calc R U . . .
C4S C 0.5890(4) 0.1801(5) 0.4515(4) 0.081(3) Uani 1 1 d . . . . .
H4S1 H 0.600465 0.127027 0.448044 0.122 Uiso 1 1 calc R U . . .
H4S2 H 0.561026 0.194210 0.423881 0.122 Uiso 1 1 calc R U . . .
H4S3 H 0.571354 0.186471 0.482489 0.122 Uiso 1 1 calc R U . . .
O5S O 0.2885(5) 0.0301(6) 0.3409(4) 0.132(3) Uani 1 1 d D U . . .
H5S H 0.267936 0.013237 0.362176 0.198 Uiso 1 1 d R U . . .
C5S C 0.2544(5) 0.0377(7) 0.2953(5) 0.099(3) Uani 1 1 d . U . . .
H5S1 H 0.220241 0.005105 0.295053 0.148 Uiso 1 1 calc R U . . .
H5S2 H 0.277323 0.022681 0.268512 0.148 Uiso 1 1 calc R U . . .
H5S3 H 0.242199 0.090641 0.290662 0.148 Uiso 1 1 calc R U . . .
O6S O 0.2524(6) -0.0542(6) 0.4126(4) 0.144(4) Uani 1 1 d . U . . .
C6S C 0.2783(12) -0.0315(10) 0.4564(7) 0.166(6) Uani 1 1 d . U . . .
O7S O 0.5373(7) 0.2846(8) 0.1594(5) 0.187(6) Uani 1 1 d . U . . .
C7S C 0.4928(10) 0.2321(12) 0.1437(9) 0.183(7) Uani 1 1 d . U . . .
O8S O 0.4802(8) 0.9319(11) -0.0270(7) 0.215(6) Uani 1 1 d D U . . .
C8S C 0.4603(12) 0.9585(15) -0.0708(9) 0.193(8) Uani 1 1 d . U . . .
O9S O 0.7494(7) 0.1852(6) 0.0707(4) 0.165(5) Uani 1 1 d . U . . .
C9S C 0.7178(10) 0.1701(10) 0.0312(7) 0.161(7) Uani 1 1 d . U . . .
O1W O 0.5811(2) 0.2590(3) 0.2580(2) 0.0660(13) Uani 1 1 d D . . . .
H1W H 0.554(3) 0.279(6) 0.276(3) 0.099 Uiso 1 1 d D U . . .
H2W H 0.564(4) 0.266(6) 0.2267(14) 0.099 Uiso 1 1 d D U . . .
O2W O 0.4587(5) 0.7867(8) 0.0114(4) 0.167(5) Uani 1 1 d D U . . .
H3W H 0.467766 0.769362 0.044076 0.250 Uiso 1 1 d DR U . . .
H4W H 0.479146 0.835522 0.011156 0.250 Uiso 1 1 d DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0066 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0065
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Cl Cl 0.1551 0.1682
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3512 0.8903
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N8 Fe1 N2 95.5(2) . . ?
N8 Fe1 N14 97.5(2) . . ?
N2 Fe1 N14 95.4(2) . . ?
N8 Fe1 N1 92.1(2) . . ?
N2 Fe1 N1 80.32(19) . . ?
N14 Fe1 N1 169.8(2) . . ?
N8 Fe1 N7 80.6(2) . . ?
N2 Fe1 N7 173.1(2) . . ?
N14 Fe1 N7 90.7(2) . . ?
N1 Fe1 N7 94.1(2) . . ?
N8 Fe1 N13 174.5(2) . . ?
N2 Fe1 N13 89.7(2) . . ?
N14 Fe1 N13 80.3(2) . . ?
N1 Fe1 N13 90.4(2) . . ?
N7 Fe1 N13 94.3(2) . . ?
N17 Fe2 N5 94.2(2) . . ?
N17 Fe2 N11 96.7(2) . . ?
N5 Fe2 N11 96.5(2) . . ?
N17 Fe2 N12 174.2(3) . . ?
N5 Fe2 N12 91.2(3) . . ?
N11 Fe2 N12 80.5(2) . . ?
N17 Fe2 N18 80.3(2) . . ?
N5 Fe2 N18 172.7(2) . . ?
N11 Fe2 N18 88.9(2) . . ?
N12 Fe2 N18 94.5(3) . . ?
N17 Fe2 N6 86.6(3) . . ?
N5 Fe2 N6 80.9(2) . . ?
N11 Fe2 N6 176.0(3) . . ?
N12 Fe2 N6 96.4(3) . . ?
N18 Fe2 N6 94.0(3) . . ?
C1 N1 C5 117.8(5) . . ?
C1 N1 Fe1 127.3(4) . . ?
C5 N1 Fe1 114.5(4) . . ?
C6 N2 N3 104.9(5) . . ?
C6 N2 Fe1 115.5(4) . . ?
N3 N2 Fe1 138.4(4) . . ?
C8 N3 N2 111.7(5) . . ?
C8 N3 H3A 124.1 . . ?
N2 N3 H3A 124.1 . . ?
N5 N4 C21 110.7(5) . . ?
N5 N4 H4B 124.6 . . ?
C21 N4 H4B 124.6 . . ?
N4 N5 C23 106.1(6) . . ?
N4 N5 Fe2 137.6(4) . . ?
C23 N5 Fe2 116.3(5) . . ?
C28 N6 C24 116.8(7) . . ?
C28 N6 Fe2 128.0(6) . . ?
C24 N6 Fe2 114.7(4) . . ?
C31 N7 C35 117.5(5) . . ?
C31 N7 Fe1 127.6(4) . . ?
C35 N7 Fe1 114.9(4) . . ?
C36 N8 N9 105.2(5) . . ?
C36 N8 Fe1 116.2(4) . . ?
N9 N8 Fe1 138.2(4) . . ?
N8 N9 C38 111.2(5) . . ?
N8 N9 H9A 124.4 . . ?
C38 N9 H9A 124.4 . . ?
N11 N10 C51 111.5(5) . . ?
N11 N10 H10B 124.3 . . ?
C51 N10 H10B 124.3 . . ?
C53 N11 N10 105.6(5) . . ?
C53 N11 Fe2 116.5(4) . . ?
N10 N11 Fe2 136.6(4) . . ?
C54 N12 C58 117.1(6) . . ?
C54 N12 Fe2 115.4(4) . . ?
C58 N12 Fe2 127.6(5) . . ?
C61 N13 C65 116.5(5) . . ?
C61 N13 Fe1 128.6(4) . . ?
C65 N13 Fe1 114.8(4) . . ?
C66 N14 N15 106.1(5) . . ?
C66 N14 Fe1 115.3(4) . . ?
N15 N14 Fe1 138.5(4) . . ?
N14 N15 C68 111.0(5) . . ?
N14 N15 H15A 124.5 . . ?
C68 N15 H15A 124.5 . . ?
N17 N16 C81 111.8(6) . . ?
N17 N16 H16B 124.1 . . ?
C81 N16 H16B 124.1 . . ?
C83 N17 N16 104.3(6) . . ?
C83 N17 Fe2 117.4(4) . . ?
N16 N17 Fe2 136.8(5) . . ?
C88 N18 C84 117.3(7) . . ?
C88 N18 Fe2 127.2(6) . . ?
C84 N18 Fe2 115.4(4) . . ?
N1 C1 C2 121.7(6) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 121.5(6) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 C29 121.1(7) . . ?
C2 C3 C29 122.5(7) . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 122.4(5) . . ?
N1 C5 C6 113.7(5) . . ?
C4 C5 C6 123.8(6) . . ?
N2 C6 C7 110.9(5) . . ?
N2 C6 C5 114.5(5) . . ?
C7 C6 C5 134.6(6) . . ?
C8 C7 C6 105.9(6) . . ?
C8 C7 H7A 127.1 . . ?
C6 C7 H7A 127.1 . . ?
N3 C8 C7 106.6(5) . . ?
N3 C8 C9 123.6(5) . . ?
C7 C8 C9 129.6(6) . . ?
C14 C9 C10 120.1(6) . . ?
C14 C9 C8 122.4(6) . . ?
C10 C9 C8 117.5(6) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.3(6) . . ?
C12 C13 C15 120.4(5) . . ?
C14 C13 C15 120.3(6) . . ?
C9 C14 C13 120.5(6) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C20 C15 C16 118.6(6) . . ?
C20 C15 C13 121.6(6) . . ?
C16 C15 C13 119.8(6) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C18 C17 C16 120.4(7) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 C21 118.8(6) . . ?
C20 C19 C21 122.1(6) . . ?
C15 C20 C19 120.4(6) . . ?
C15 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
N4 C21 C22 107.2(6) . . ?
N4 C21 C19 122.2(6) . . ?
C22 C21 C19 130.5(7) . . ?
C21 C22 C23 105.1(6) . . ?
C21 C22 H22A 127.4 . . ?
C23 C22 H22A 127.4 . . ?
N5 C23 C22 110.8(6) . . ?
N5 C23 C24 114.9(7) . . ?
C22 C23 C24 134.3(7) . . ?
N6 C24 C25 123.5(7) . . ?
N6 C24 C23 112.4(6) . . ?
C25 C24 C23 124.0(8) . . ?
C24 C25 C26 119.1(9) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 117.4(8) . . ?
C27 C26 C30 121.9(8) . . ?
C25 C26 C30 120.7(10) . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
N6 C28 C27 122.2(8) . . ?
N6 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 122.7(6) . . ?
N7 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 117.7(6) . . ?
C32 C33 C59 121.8(6) . . ?
C34 C33 C59 120.5(6) . . ?
C33 C34 C35 119.2(6) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
N7 C35 C34 122.8(5) . . ?
N7 C35 C36 113.6(5) . . ?
C34 C35 C36 123.6(6) . . ?
N8 C36 C37 111.7(5) . . ?
N8 C36 C35 114.5(5) . . ?
C37 C36 C35 133.8(5) . . ?
C36 C37 C38 104.8(5) . . ?
C36 C37 H37A 127.6 . . ?
C38 C37 H37A 127.6 . . ?
N9 C38 C37 107.0(5) . . ?
N9 C38 C39 124.5(5) . . ?
C37 C38 C39 128.5(6) . . ?
C44 C39 C40 119.4(6) . . ?
C44 C39 C38 123.0(6) . . ?
C40 C39 C38 117.6(5) . . ?
C41 C40 C39 120.2(6) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 120.7(7) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C41 C42 C43 119.4(6) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 C45 122.1(6) . . ?
C42 C43 C45 118.2(6) . . ?
C43 C44 C39 120.6(6) . . ?
C43 C44 H44A 119.7 . . ?
C39 C44 H44A 119.7 . . ?
C50 C45 C46 119.5(6) . . ?
C50 C45 C43 119.8(5) . . ?
C46 C45 C43 120.6(6) . . ?
C47 C46 C45 119.6(7) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C48 C47 C46 121.7(7) . . ?
C48 C47 H47A 119.1 . . ?
C46 C47 H47A 119.1 . . ?
C47 C48 C49 120.2(6) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C50 C49 C48 117.5(6) . . ?
C50 C49 C51 123.0(6) . . ?
C48 C49 C51 119.4(6) . . ?
C45 C50 C49 121.2(6) . . ?
C45 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
N10 C51 C52 106.4(6) . . ?
N10 C51 C49 123.5(6) . . ?
C52 C51 C49 129.9(6) . . ?
C53 C52 C51 104.7(6) . . ?
C53 C52 H52A 127.6 . . ?
C51 C52 H52A 127.6 . . ?
N11 C53 C52 111.8(5) . . ?
N11 C53 C54 114.4(6) . . ?
C52 C53 C54 133.7(6) . . ?
N12 C54 C55 122.6(6) . . ?
N12 C54 C53 112.5(6) . . ?
C55 C54 C53 124.9(7) . . ?
C54 C55 C56 119.7(8) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C57 C56 C55 117.9(7) . . ?
C57 C56 C60 122.5(8) . . ?
C55 C56 C60 119.5(9) . . ?
C58 C57 C56 120.5(7) . . ?
C58 C57 H57A 119.8 . . ?
C56 C57 H57A 119.8 . . ?
N12 C58 C57 122.3(8) . . ?
N12 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 123.1(6) . . ?
N13 C61 H61A 118.5 . . ?
C62 C61 H61A 118.5 . . ?
C61 C62 C63 121.0(6) . . ?
C61 C62 H62A 119.5 . . ?
C63 C62 H62A 119.5 . . ?
C64 C63 C62 115.4(6) . . ?
C64 C63 C89 121.5(7) . . ?
C62 C63 C89 123.0(6) . . ?
C63 C64 C65 120.4(6) . . ?
C63 C64 H64A 119.8 . . ?
C65 C64 H64A 119.8 . . ?
N13 C65 C64 123.5(5) . . ?
N13 C65 C66 113.1(5) . . ?
C64 C65 C66 123.4(5) . . ?
N14 C66 C67 110.5(5) . . ?
N14 C66 C65 116.1(5) . . ?
C67 C66 C65 133.4(6) . . ?
C68 C67 C66 105.6(5) . . ?
C68 C67 H67A 127.2 . . ?
C66 C67 H67A 127.2 . . ?
N15 C68 C67 106.8(5) . . ?
N15 C68 C69 125.0(5) . . ?
C67 C68 C69 128.2(6) . . ?
C74 C69 C70 118.3(5) . . ?
C74 C69 C68 122.8(5) . . ?
C70 C69 C68 118.8(5) . . ?
C71 C70 C69 121.2(6) . . ?
C71 C70 H70A 119.4 . . ?
C69 C70 H70A 119.4 . . ?
C70 C71 C72 119.8(6) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C71 C72 C73 120.9(6) . . ?
C71 C72 H72A 119.5 . . ?
C73 C72 H72A 119.5 . . ?
C72 C73 C74 118.7(6) . . ?
C72 C73 C75 119.9(5) . . ?
C74 C73 C75 121.3(5) . . ?
C69 C74 C73 121.0(5) . . ?
C69 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C80 C75 C76 117.9(6) . . ?
C80 C75 C73 121.0(6) . . ?
C76 C75 C73 121.0(5) . . ?
C77 C76 C75 121.4(6) . . ?
C77 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
C76 C77 C78 120.4(7) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C77 C78 C79 119.4(7) . . ?
C77 C78 H78A 120.3 . . ?
C79 C78 H78A 120.3 . . ?
C80 C79 C78 119.3(6) . . ?
C80 C79 C81 122.0(6) . . ?
C78 C79 C81 118.6(6) . . ?
C79 C80 C75 121.5(6) . . ?
C79 C80 H80A 119.3 . . ?
C75 C80 H80A 119.3 . . ?
N16 C81 C82 106.8(6) . . ?
N16 C81 C79 122.4(6) . . ?
C82 C81 C79 130.7(7) . . ?
C81 C82 C83 105.3(7) . . ?
C81 C82 H82A 127.4 . . ?
C83 C82 H82A 127.4 . . ?
N17 C83 C82 111.8(6) . . ?
N17 C83 C84 113.2(6) . . ?
C82 C83 C84 134.9(7) . . ?
N18 C84 C85 123.0(6) . . ?
N18 C84 C83 113.2(7) . . ?
C85 C84 C83 123.8(7) . . ?
C84 C85 C86 118.3(8) . . ?
C84 C85 H85A 120.8 . . ?
C86 C85 H85A 120.8 . . ?
C87 C86 C85 117.3(8) . . ?
C87 C86 C90 122.3(8) . . ?
C85 C86 C90 120.3(9) . . ?
C88 C87 C86 121.2(7) . . ?
C88 C87 H87A 119.4 . . ?
C86 C87 H87A 119.4 . . ?
N18 C88 C87 122.8(8) . . ?
N18 C88 H88A 118.6 . . ?
C87 C88 H88A 118.6 . . ?
C63 C89 H89A 109.5 . . ?
C63 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C63 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O1 Cl1 O2 111.2(4) . . ?
O1 Cl1 O3 115.1(4) . . ?
O2 Cl1 O3 110.9(5) . . ?
O1 Cl1 O4 108.8(5) . . ?
O2 Cl1 O4 109.7(5) . . ?
O3 Cl1 O4 100.5(5) . . ?
O3 Cl1B O2 119.6(7) . . ?
O3 Cl1B O4B 109.4(8) . . ?
O2 Cl1B O4B 107.9(8) . . ?
O3 Cl1B O1 112.8(6) . . ?
O2 Cl1B O1 101.5(5) . . ?
O4B Cl1B O1 104.3(8) . . ?
O6 Cl2 O7 109.8(5) . . ?
O6 Cl2 O5 112.4(5) . . ?
O7 Cl2 O5 113.4(5) . . ?
O6 Cl2 O8 106.7(7) . . ?
O7 Cl2 O8 105.4(7) . . ?
O5 Cl2 O8 108.7(4) . . ?
O12 Cl3 O9 111.1(5) . . ?
O12 Cl3 O11 108.9(5) . . ?
O9 Cl3 O11 109.1(5) . . ?
O12 Cl3 O10 110.4(5) . . ?
O9 Cl3 O10 109.6(5) . . ?
O11 Cl3 O10 107.7(5) . . ?
O15 Cl4 O13 110.5(11) . . ?
O15 Cl4 O16 111.8(11) . . ?
O13 Cl4 O16 107.9(10) . . ?
O15 Cl4 O14 110.9(11) . . ?
O13 Cl4 O14 107.7(11) . . ?
O16 Cl4 O14 107.8(11) . . ?
O15B Cl4B O13B 116.1(9) . . ?
O15B Cl4B O14B 109.4(8) . . ?
O13B Cl4B O14B 109.1(8) . . ?
O15B Cl4B O16B 109.2(8) . . ?
O13B Cl4B O16B 108.9(9) . . ?
O14B Cl4B O16B 103.4(9) . . ?
C1S O1S H1S 134(10) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 114(9) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 99.8 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5S 109.6 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
H1W O1W H2W 101(4) . . ?
H3W O2W H4W 102.9 . . ?
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 N8 1.961(5) . ?
Fe1 N2 1.964(5) . ?
Fe1 N14 1.979(5) . ?
Fe1 N1 1.993(5) . ?
Fe1 N7 1.999(5) . ?
Fe1 N13 2.022(5) . ?
Fe2 N17 1.941(6) . ?
Fe2 N5 1.941(6) . ?
Fe2 N11 1.949(6) . ?
Fe2 N12 1.989(6) . ?
Fe2 N18 1.993(6) . ?
Fe2 N6 1.997(6) . ?
N1 C1 1.342(7) . ?
N1 C5 1.360(8) . ?
N2 C6 1.348(8) . ?
N2 N3 1.357(6) . ?
N3 C8 1.355(8) . ?
N3 H3A 0.8800 . ?
N4 N5 1.344(8) . ?
N4 C21 1.369(9) . ?
N4 H4B 0.8800 . ?
N5 C23 1.351(9) . ?
N6 C28 1.349(9) . ?
N6 C24 1.370(10) . ?
N7 C31 1.339(7) . ?
N7 C35 1.353(8) . ?
N8 C36 1.339(7) . ?
N8 N9 1.353(6) . ?
N9 C38 1.354(8) . ?
N9 H9A 0.8800 . ?
N10 N11 1.350(7) . ?
N10 C51 1.364(8) . ?
N10 H10B 0.8800 . ?
N11 C53 1.335(8) . ?
N12 C54 1.362(9) . ?
N12 C58 1.361(9) . ?
N13 C61 1.341(8) . ?
N13 C65 1.351(8) . ?
N14 C66 1.339(8) . ?
N14 N15 1.347(7) . ?
N15 C68 1.367(8) . ?
N15 H15A 0.8800 . ?
N16 N17 1.355(7) . ?
N16 C81 1.358(9) . ?
N16 H16B 0.8800 . ?
N17 C83 1.345(9) . ?
N18 C88 1.351(8) . ?
N18 C84 1.355(10) . ?
C1 C2 1.377(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.393(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(9) . ?
C3 C29 1.499(10) . ?
C4 C5 1.386(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.446(7) . ?
C6 C7 1.386(9) . ?
C7 C8 1.377(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.479(8) . ?
C9 C14 1.388(8) . ?
C9 C10 1.404(10) . ?
C10 C11 1.392(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.396(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(8) . ?
C13 C15 1.488(9) . ?
C14 H14A 0.9500 . ?
C15 C20 1.382(9) . ?
C15 C16 1.392(9) . ?
C16 C17 1.375(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.365(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(8) . ?
C19 C21 1.466(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(9) . ?
C22 C23 1.390(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.461(10) . ?
C24 C25 1.386(11) . ?
C25 C26 1.394(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.388(14) . ?
C26 C30 1.513(13) . ?
C27 C28 1.389(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.402(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.376(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(8) . ?
C33 C59 1.507(9) . ?
C34 C35 1.402(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.465(7) . ?
C36 C37 1.381(8) . ?
C37 C38 1.390(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.473(8) . ?
C39 C44 1.392(8) . ?
C39 C40 1.397(9) . ?
C40 C41 1.377(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.393(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.402(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(8) . ?
C43 C45 1.496(8) . ?
C44 H44A 0.9500 . ?
C45 C50 1.383(9) . ?
C45 C46 1.405(9) . ?
C46 C47 1.388(10) . ?
C46 H46A 0.9500 . ?
C47 C48 1.363(11) . ?
C47 H47A 0.9500 . ?
C48 C49 1.428(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.421(8) . ?
C49 C51 1.442(9) . ?
C50 H50A 0.9500 . ?
C51 C52 1.400(9) . ?
C52 C53 1.388(10) . ?
C52 H52A 0.9500 . ?
C53 C54 1.467(9) . ?
C54 C55 1.373(10) . ?
C55 C56 1.391(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.373(14) . ?
C56 C60 1.515(12) . ?
C57 C58 1.372(11) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.376(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.412(10) . ?
C62 H62A 0.9500 . ?
C63 C64 1.387(9) . ?
C63 C89 1.496(10) . ?
C64 C65 1.388(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.457(8) . ?
C66 C67 1.396(8) . ?
C67 C68 1.375(9) . ?
C67 H67A 0.9500 . ?
C68 C69 1.466(8) . ?
C69 C74 1.395(8) . ?
C69 C70 1.398(8) . ?
C70 C71 1.378(8) . ?
C70 H70A 0.9500 . ?
C71 C72 1.379(9) . ?
C71 H71A 0.9500 . ?
C72 C73 1.396(8) . ?
C72 H72A 0.9500 . ?
C73 C74 1.397(8) . ?
C73 C75 1.480(9) . ?
C74 H74A 0.9500 . ?
C75 C80 1.402(8) . ?
C75 C76 1.403(9) . ?
C76 C77 1.376(10) . ?
C76 H76A 0.9500 . ?
C77 C78 1.399(10) . ?
C77 H77A 0.9500 . ?
C78 C79 1.408(10) . ?
C78 H78A 0.9500 . ?
C79 C80 1.394(9) . ?
C79 C81 1.466(9) . ?
C80 H80A 0.9500 . ?
C81 C82 1.374(10) . ?
C82 C83 1.383(10) . ?
C82 H82A 0.9500 . ?
C83 C84 1.467(9) . ?
C84 C85 1.389(11) . ?
C85 C86 1.424(10) . ?
C85 H85A 0.9500 . ?
C86 C87 1.374(14) . ?
C86 C90 1.509(13) . ?
C87 C88 1.362(12) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Cl1 O1 1.359(6) . ?
Cl1 O2 1.408(6) . ?
Cl1 O3 1.419(6) . ?
Cl1 O4 1.446(8) . ?
Cl1B O3 1.278(8) . ?
Cl1B O2 1.414(8) . ?
Cl1B O4B 1.426(11) . ?
Cl1B O1 1.532(8) . ?
Cl2 O6 1.399(7) . ?
Cl2 O7 1.410(7) . ?
Cl2 O5 1.413(6) . ?
Cl2 O8 1.442(8) . ?
Cl3 O12 1.395(7) . ?
Cl3 O9 1.407(7) . ?
Cl3 O11 1.425(7) . ?
Cl3 O10 1.441(8) . ?
Cl4 O15 1.389(14) . ?
Cl4 O13 1.419(14) . ?
Cl4 O16 1.420(14) . ?
Cl4 O14 1.431(14) . ?
Cl4B O15B 1.383(11) . ?
Cl4B O13B 1.384(10) . ?
Cl4B O14B 1.453(11) . ?
Cl4B O16B 1.458(12) . ?
O1S C1S 1.246(15) . ?
O1S H1S 0.92(2) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.404(13) . ?
O2S H2S 0.918(19) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.413(16) . ?
O3S H3S 1.0687 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S 1.429(10) . ?
O4S H4S 0.8400 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O5S C5S 1.417(15) . ?
O5S H5S 0.8399 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O6S C6S 1.35(2) . ?
O7S C7S 1.42(2) . ?
O8S C8S 1.33(3) . ?
O9S C9S 1.272(19) . ?
O1W H1W 0.92(2) . ?
O1W H2W 0.92(2) . ?
O2W H3W 0.9479 . ?
O2W H4W 0.9846 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O1 0.88 2.23 3.019(7) 148.8 . yes
N4 H4B O4S 0.88 1.92 2.755(7) 158.5 . yes
N9 H9A O4^a 0.88 2.39 3.102(11) 138.5 . yes
N9 H9A O2S 0.88 1.99 2.733(9) 141.1 . yes
N10 H10B O1W 0.88 1.98 2.859(7) 176.7 . yes
N15 H15A O1S 0.88 1.88 2.745(9) 167.0 . yes
N16 H16B O3S^a 0.88 1.91 2.774(10) 168.4 . yes
O1S H1S O2 0.92(2) 2.06(4) 2.904(13) 153(8) . yes
O2S H2S O5S 0.918(19) 1.83(3) 2.733(13) 169(12) . yes
O3S^a H3S^a O3 1.07 2.08 2.987(12) 141.1 . yes
O1W H1W O2 0.92(2) 1.98(4) 2.860(9) 161(9) . yes
O1W H2W O7S 0.92(2) 1.91(3) 2.821(15) 173(10) . yes
O2W H3W O10 0.95 1.96 2.889(13) 166.5 . yes
O2W H4W O8S 0.98 1.99 2.83(2) 141.1 . yes
O5S H5S O6S 0.84 1.88 2.656(17) 153.0 . yes
